Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6592. 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 12-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_P M6.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 -0.33986 1.66266 -0.12603 C 0.71642 0.77362 -0.02234 C 0.51701 -0.65969 -0.12617 C -0.72222 -1.21877 -0.24458 H 2.17677 2.36246 0.28737 H -0.11547 2.33485 -0.92772 C 2.05916 1.28377 0.17485 C 1.7116 -1.50111 -0.10599 H -0.84463 -1.89741 0.57357 C 2.94799 -0.97029 0.05937 C 3.13255 0.45498 0.21325 H 1.56501 -2.57414 -0.21803 H 3.8375 -1.60178 0.08323 H 4.14237 0.82927 0.35879 O -1.64634 1.15468 -0.35014 S -2.12918 -0.18948 -0.27944 O -2.81317 -0.20272 1.00238 H -0.36863 2.2331 0.77877 H -0.72671 -1.7945 -1.14647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3845 estimate D2E/DX2 ! ! R2 R(1,6) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.4196 estimate D2E/DX2 ! ! R4 R(1,18) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4508 estimate D2E/DX2 ! ! R6 R(2,7) 1.4499 estimate D2E/DX2 ! ! R7 R(3,4) 1.3647 estimate D2E/DX2 ! ! R8 R(3,8) 1.4613 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,16) 1.7436 estimate D2E/DX2 ! ! R11 R(4,19) 1.07 estimate D2E/DX2 ! ! R12 R(5,7) 1.0909 estimate D2E/DX2 ! ! R13 R(7,11) 1.3567 estimate D2E/DX2 ! ! R14 R(8,10) 1.3556 estimate D2E/DX2 ! ! R15 R(8,12) 1.0888 estimate D2E/DX2 ! ! R16 R(10,11) 1.4454 estimate D2E/DX2 ! ! R17 R(10,13) 1.0911 estimate D2E/DX2 ! ! R18 R(11,14) 1.0867 estimate D2E/DX2 ! ! R19 R(15,16) 1.43 estimate D2E/DX2 ! ! R20 R(16,17) 1.4529 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.4288 estimate D2E/DX2 ! ! A2 A(2,1,15) 118.9601 estimate D2E/DX2 ! ! A3 A(2,1,18) 107.4288 estimate D2E/DX2 ! ! A4 A(6,1,15) 107.4288 estimate D2E/DX2 ! ! A5 A(6,1,18) 107.7153 estimate D2E/DX2 ! ! A6 A(15,1,18) 107.4288 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6113 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.3936 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.9886 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.3957 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.0967 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.507 estimate D2E/DX2 ! ! A13 A(3,4,9) 107.3007 estimate D2E/DX2 ! ! A14 A(3,4,16) 119.5145 estimate D2E/DX2 ! ! A15 A(3,4,19) 107.3007 estimate D2E/DX2 ! ! A16 A(9,4,16) 107.3007 estimate D2E/DX2 ! ! A17 A(9,4,19) 107.6229 estimate D2E/DX2 ! ! A18 A(16,4,19) 107.3007 estimate D2E/DX2 ! ! A19 A(2,7,5) 117.5034 estimate D2E/DX2 ! ! A20 A(2,7,11) 121.4425 estimate D2E/DX2 ! ! A21 A(5,7,11) 121.0536 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.4524 estimate D2E/DX2 ! ! A23 A(3,8,12) 117.1281 estimate D2E/DX2 ! ! A24 A(10,8,12) 121.4159 estimate D2E/DX2 ! ! A25 A(8,10,11) 121.0345 estimate D2E/DX2 ! ! A26 A(8,10,13) 121.3025 estimate D2E/DX2 ! ! A27 A(11,10,13) 117.6629 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.8916 estimate D2E/DX2 ! ! A29 A(7,11,14) 121.9101 estimate D2E/DX2 ! ! A30 A(10,11,14) 118.1983 estimate D2E/DX2 ! ! A31 A(1,15,16) 129.74 estimate D2E/DX2 ! ! A32 A(4,16,15) 106.4642 estimate D2E/DX2 ! ! A33 A(4,16,17) 110.9064 estimate D2E/DX2 ! ! A34 A(15,16,17) 102.1886 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -122.6901 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 56.3713 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -0.5138 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 178.5476 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 121.6626 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -59.276 estimate D2E/DX2 ! ! D7 D(2,1,15,16) 11.5247 estimate D2E/DX2 ! ! D8 D(6,1,15,16) 133.701 estimate D2E/DX2 ! ! D9 D(18,1,15,16) -110.6517 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -4.308 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 175.3918 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 176.6268 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -3.6733 estimate D2E/DX2 ! ! D14 D(1,2,7,5) 3.1708 estimate D2E/DX2 ! ! D15 D(1,2,7,11) -176.5681 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -177.743 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 2.5181 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -122.0884 estimate D2E/DX2 ! ! D19 D(2,3,4,16) 0.2051 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 122.4985 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 58.2218 estimate D2E/DX2 ! ! D22 D(8,3,4,16) -179.4848 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -57.1914 estimate D2E/DX2 ! ! D24 D(2,3,8,10) 2.7151 estimate D2E/DX2 ! ! D25 D(2,3,8,12) -177.9697 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -177.5791 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 1.7362 estimate D2E/DX2 ! ! D28 D(3,4,16,15) 7.6882 estimate D2E/DX2 ! ! D29 D(3,4,16,17) -102.7114 estimate D2E/DX2 ! ! D30 D(9,4,16,15) 129.9816 estimate D2E/DX2 ! ! D31 D(9,4,16,17) 19.582 estimate D2E/DX2 ! ! D32 D(19,4,16,15) -114.6052 estimate D2E/DX2 ! ! D33 D(19,4,16,17) 134.9952 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.1757 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.8859 estimate D2E/DX2 ! ! D36 D(5,7,11,10) -179.9054 estimate D2E/DX2 ! ! D37 D(5,7,11,14) 0.1562 estimate D2E/DX2 ! ! D38 D(3,8,10,11) -0.4371 estimate D2E/DX2 ! ! D39 D(3,8,10,13) 179.4311 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.723 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.1452 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.8996 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.0411 estimate D2E/DX2 ! ! D44 D(13,10,11,7) 179.2276 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.8318 estimate D2E/DX2 ! ! D46 D(1,15,16,4) -13.9251 estimate D2E/DX2 ! ! D47 D(1,15,16,17) 102.4673 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.339858 1.662657 -0.126030 2 6 0 0.716421 0.773623 -0.022343 3 6 0 0.517010 -0.659687 -0.126174 4 6 0 -0.722220 -1.218772 -0.244577 5 1 0 2.176773 2.362455 0.287367 6 1 0 -0.115471 2.334854 -0.927717 7 6 0 2.059157 1.283771 0.174850 8 6 0 1.711604 -1.501108 -0.105994 9 1 0 -0.844627 -1.897414 0.573569 10 6 0 2.947994 -0.970291 0.059366 11 6 0 3.132552 0.454981 0.213252 12 1 0 1.565010 -2.574138 -0.218025 13 1 0 3.837503 -1.601777 0.083225 14 1 0 4.142374 0.829266 0.358792 15 8 0 -1.646344 1.154684 -0.350139 16 16 0 -2.129184 -0.189477 -0.279442 17 8 0 -2.813167 -0.202716 1.002375 18 1 0 -0.368631 2.233096 0.778775 19 1 0 -0.726715 -1.794499 -1.146474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384506 0.000000 3 C 2.475380 1.450835 0.000000 4 C 2.909104 2.467532 1.364656 0.000000 5 H 2.644626 2.180123 3.472632 4.638137 0.000000 6 H 1.070000 1.987256 3.163823 3.669207 2.594528 7 C 2.447316 1.449854 2.499172 3.764930 1.090895 8 C 3.770717 2.484308 1.461318 2.454062 3.911296 9 H 3.663104 3.150622 1.968670 1.070000 5.230416 10 C 4.216249 2.833343 2.457760 3.691151 3.428405 11 C 3.692049 2.448413 2.863347 4.227331 2.134822 12 H 4.646226 3.459176 2.184459 2.658786 4.999963 13 H 5.305720 3.923624 3.457898 4.587507 4.302887 14 H 4.584757 3.447537 3.949106 5.312512 2.493864 15 O 1.419566 2.415640 2.832349 2.549204 4.059723 16 S 2.579849 3.015150 2.692012 1.743620 5.037350 17 O 3.296994 3.802798 3.545775 2.638052 5.656044 18 H 1.070000 1.987256 3.157766 3.617688 2.595630 19 H 3.625313 3.153024 1.968670 1.070000 5.269384 6 7 8 9 10 6 H 0.000000 7 C 2.655077 0.000000 8 C 4.327590 2.820500 0.000000 9 H 4.549463 4.325607 2.674543 0.000000 10 C 4.613365 2.425729 1.355644 3.938011 0.000000 11 C 3.922421 1.356667 2.438708 4.634818 1.445387 12 H 5.236972 3.909219 1.088776 2.625057 2.135864 13 H 5.669662 3.390766 2.136676 4.717009 1.091132 14 H 4.695864 2.140141 3.399310 5.687802 2.180506 15 O 2.017417 3.744732 4.288199 3.288052 5.078499 16 S 3.293561 4.463075 4.062279 2.301035 5.148028 17 O 4.176371 5.160812 4.836099 2.632684 5.888074 18 H 1.728166 2.675836 4.365143 4.162906 4.666823 19 H 4.180075 4.356917 2.667222 1.727148 3.954346 11 12 13 14 15 11 C 0.000000 12 H 3.437841 0.000000 13 H 2.178099 2.490073 0.000000 14 H 1.086744 4.307979 2.465533 0.000000 15 O 4.862596 4.922841 6.152923 5.841039 0.000000 16 S 5.323902 4.397437 6.142269 6.385735 1.430000 17 O 6.033809 5.126544 6.858106 7.061072 2.243503 18 H 3.967340 5.276559 5.734248 4.743025 2.017417 19 H 4.669363 2.592654 4.730897 5.732189 3.190227 16 17 18 19 16 S 0.000000 17 O 1.452950 0.000000 18 H 3.176197 3.458169 0.000000 19 H 2.301035 3.391845 4.478429 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397723 1.608629 -0.144704 2 6 0 0.689411 0.759038 -0.029848 3 6 0 0.540348 -0.681864 -0.110507 4 6 0 -0.678687 -1.285979 -0.216730 5 1 0 2.093598 2.402944 0.250810 6 1 0 -0.198849 2.275494 -0.957502 7 6 0 2.013779 1.319142 0.155648 8 6 0 1.763857 -1.480340 -0.080271 9 1 0 -0.775382 -1.955438 0.612351 10 6 0 2.981150 -0.903826 0.073357 11 6 0 3.115759 0.529316 0.204231 12 1 0 1.654881 -2.559503 -0.174958 13 1 0 3.892382 -1.503190 0.104780 14 1 0 4.112091 0.941134 0.341123 15 8 0 -1.685997 1.051545 -0.357245 16 16 0 -2.121077 -0.307469 -0.264041 17 8 0 -2.801427 -0.324406 1.019664 18 1 0 -0.444619 2.191988 0.751060 19 1 0 -0.664845 -1.875747 -1.109413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4615460 0.7148490 0.5876157 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 345.6996781722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.654794458774E-02 A.U. after 22 cycles NFock= 21 Conv=0.38D-08 -V/T= 1.0002 ********************************************************************** 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 -- -1.24063 -1.11784 -1.09301 -1.04209 -1.02651 Alpha occ. eigenvalues -- -0.94016 -0.87922 -0.83022 -0.78997 -0.69096 Alpha occ. eigenvalues -- -0.67530 -0.64106 -0.63416 -0.59196 -0.57688 Alpha occ. eigenvalues -- -0.56812 -0.54236 -0.53223 -0.51909 -0.49829 Alpha occ. eigenvalues -- -0.48756 -0.46340 -0.45136 -0.43724 -0.41377 Alpha occ. eigenvalues -- -0.40555 -0.36649 -0.33840 -0.30465 Alpha virt. eigenvalues -- -0.00418 0.00337 0.02555 0.04506 0.07311 Alpha virt. eigenvalues -- 0.08100 0.10943 0.13352 0.14171 0.15739 Alpha virt. eigenvalues -- 0.16183 0.16713 0.16789 0.18270 0.18715 Alpha virt. eigenvalues -- 0.19051 0.19907 0.20245 0.21025 0.21492 Alpha virt. eigenvalues -- 0.21812 0.21902 0.22604 0.27163 0.27814 Alpha virt. eigenvalues -- 0.28846 0.30726 0.32824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.035683 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148718 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.857599 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.722090 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854775 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848476 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.119079 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.216561 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.775124 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.104270 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.855212 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848772 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.522855 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.690051 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.750481 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844684 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.788789 Mulliken charges: 1 1 C -0.035683 2 C -0.148718 3 C 0.142401 4 C -0.722090 5 H 0.145225 6 H 0.151524 7 C -0.119079 8 C -0.216561 9 H 0.224876 10 C -0.104270 11 C -0.169427 12 H 0.152646 13 H 0.144788 14 H 0.151228 15 O -0.522855 16 S 1.309949 17 O -0.750481 18 H 0.155316 19 H 0.211211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.271157 2 C -0.148718 3 C 0.142401 4 C -0.286002 7 C 0.026146 8 C -0.063915 10 C 0.040518 11 C -0.018199 15 O -0.522855 16 S 1.309949 17 O -0.750481 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0159 Y= -0.4956 Z= -3.1740 Tot= 5.1427 N-N= 3.456996781722D+02 E-N=-6.183755010301D+02 KE=-3.481379013116D+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 -0.042908641 0.060746847 0.002509480 2 6 0.088178028 -0.118148562 0.004971398 3 6 0.138337898 0.087141239 0.014521061 4 6 -0.052550850 -0.048128291 -0.005175830 5 1 0.000359511 -0.000134380 -0.000061194 6 1 -0.007479883 0.021919818 -0.023950118 7 6 -0.032659403 0.003268090 -0.004398157 8 6 -0.036270302 0.008098099 -0.000940936 9 1 -0.008960778 -0.026909300 0.022304921 10 6 0.020837338 0.026044322 0.004066767 11 6 0.009505867 -0.032350467 -0.001519090 12 1 0.000610536 -0.000121367 0.000207139 13 1 -0.000539930 0.000341889 -0.000102235 14 1 0.000421527 0.000244822 0.000128159 15 8 0.058242630 0.134258198 -0.035680385 16 16 -0.100087198 -0.090412368 -0.003668149 17 8 -0.014343458 -0.024392559 0.026908915 18 1 -0.012784572 0.020484646 0.024305601 19 1 -0.007908320 -0.021950675 -0.024427347 ------------------------------------------------------------------- Cartesian Forces: Max 0.138337898 RMS 0.044176487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160889715 RMS 0.026696131 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 --- 0.01562 0.01613 0.01791 0.01864 0.01915 Eigenvalues --- 0.02035 0.02093 0.02108 0.02191 0.02379 Eigenvalues --- 0.02431 0.04786 0.05743 0.06743 0.07297 Eigenvalues --- 0.08273 0.11395 0.12307 0.12546 0.13126 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.17788 Eigenvalues --- 0.22000 0.22441 0.23202 0.23769 0.24468 Eigenvalues --- 0.24917 0.30635 0.34682 0.34709 0.34954 Eigenvalues --- 0.35030 0.35192 0.35810 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37690 0.38482 0.41349 Eigenvalues --- 0.47040 0.50767 0.51318 0.52922 0.94634 Eigenvalues --- 1.01456 RFO step: Lambda=-1.09144891D-01 EMin= 1.56246454D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.04474757 RMS(Int)= 0.00071062 Iteration 2 RMS(Cart)= 0.00059881 RMS(Int)= 0.00025899 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00025899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61634 0.11748 0.00000 0.13825 0.13808 2.75442 R2 2.02201 0.03015 0.00000 0.04398 0.04398 2.06598 R3 2.68259 0.01648 0.00000 0.02450 0.02454 2.70714 R4 2.02201 0.03182 0.00000 0.04641 0.04641 2.06842 R5 2.74168 -0.02875 0.00000 -0.04786 -0.04812 2.69356 R6 2.73983 -0.01786 0.00000 -0.02647 -0.02651 2.71332 R7 2.57883 0.13146 0.00000 0.14396 0.14391 2.72274 R8 2.76149 -0.02084 0.00000 -0.03190 -0.03191 2.72958 R9 2.02201 0.03515 0.00000 0.05127 0.05127 2.07328 R10 3.29496 0.05336 0.00000 0.09015 0.09031 3.38528 R11 2.02201 0.03243 0.00000 0.04731 0.04731 2.06932 R12 2.06149 -0.00010 0.00000 -0.00015 -0.00015 2.06134 R13 2.56373 0.01496 0.00000 0.01725 0.01726 2.58099 R14 2.56180 0.01453 0.00000 0.01656 0.01660 2.57839 R15 2.05749 0.00002 0.00000 0.00002 0.00002 2.05751 R16 2.73139 -0.02690 0.00000 -0.03569 -0.03564 2.69575 R17 2.06194 -0.00064 0.00000 -0.00099 -0.00099 2.06096 R18 2.05365 0.00049 0.00000 0.00075 0.00075 2.05440 R19 2.70231 0.16089 0.00000 0.09921 0.09938 2.80169 R20 2.74568 0.03071 0.00000 0.02044 0.02044 2.76611 A1 1.87499 0.01520 0.00000 0.04089 0.04040 1.91539 A2 2.07624 -0.01150 0.00000 -0.02590 -0.02591 2.05033 A3 1.87499 0.01443 0.00000 0.04244 0.04197 1.91696 A4 1.87499 -0.00765 0.00000 -0.02648 -0.02612 1.84887 A5 1.87999 -0.00376 0.00000 -0.00753 -0.00901 1.87098 A6 1.87499 -0.00651 0.00000 -0.02279 -0.02256 1.85242 A7 2.12252 0.01242 0.00000 0.01650 0.01606 2.13858 A8 2.08381 -0.01354 0.00000 -0.01747 -0.01713 2.06668 A9 2.07674 0.00111 0.00000 0.00092 0.00101 2.07775 A10 2.13621 0.01187 0.00000 0.01209 0.01181 2.14802 A11 2.04372 0.00328 0.00000 0.00657 0.00659 2.05032 A12 2.10324 -0.01516 0.00000 -0.01868 -0.01843 2.08481 A13 1.87275 0.00857 0.00000 0.02411 0.02420 1.89695 A14 2.08592 -0.00299 0.00000 -0.01384 -0.01372 2.07220 A15 1.87275 0.00386 0.00000 0.01876 0.01852 1.89127 A16 1.87275 -0.00413 0.00000 -0.00712 -0.00716 1.86559 A17 1.87837 -0.00466 0.00000 -0.01719 -0.01745 1.86092 A18 1.87275 -0.00114 0.00000 -0.00632 -0.00622 1.86653 A19 2.05082 -0.00103 0.00000 -0.00119 -0.00114 2.04968 A20 2.11957 0.00282 0.00000 0.00434 0.00426 2.12383 A21 2.11278 -0.00179 0.00000 -0.00315 -0.00311 2.10967 A22 2.11974 0.00377 0.00000 0.00567 0.00562 2.12537 A23 2.04427 -0.00124 0.00000 -0.00113 -0.00111 2.04316 A24 2.11911 -0.00254 0.00000 -0.00453 -0.00451 2.11460 A25 2.11245 -0.00650 0.00000 -0.01106 -0.01104 2.10141 A26 2.11713 0.00320 0.00000 0.00541 0.00540 2.12253 A27 2.05360 0.00329 0.00000 0.00565 0.00564 2.05925 A28 2.09250 -0.00451 0.00000 -0.00641 -0.00641 2.08609 A29 2.12773 0.00217 0.00000 0.00297 0.00297 2.13071 A30 2.06295 0.00234 0.00000 0.00344 0.00343 2.06638 A31 2.26439 0.00871 0.00000 0.03036 0.03039 2.29478 A32 1.85815 -0.01878 0.00000 -0.02140 -0.02087 1.83728 A33 1.93568 -0.01646 0.00000 -0.03936 -0.03899 1.89669 A34 1.78353 0.02610 0.00000 0.07041 0.07009 1.85362 D1 -2.14135 0.00640 0.00000 0.02259 0.02334 -2.11800 D2 0.98386 0.00527 0.00000 0.01878 0.01950 1.00336 D3 -0.00897 0.00075 0.00000 0.00303 0.00319 -0.00577 D4 3.11624 -0.00039 0.00000 -0.00078 -0.00065 3.11559 D5 2.12341 -0.00403 0.00000 -0.01025 -0.01088 2.11253 D6 -1.03456 -0.00516 0.00000 -0.01405 -0.01472 -1.04929 D7 0.20114 0.00033 0.00000 0.00891 0.00882 0.20997 D8 2.33352 0.00608 0.00000 0.02295 0.02293 2.35645 D9 -1.93124 -0.00534 0.00000 -0.01037 -0.01023 -1.94146 D10 -0.07519 -0.00027 0.00000 0.00156 0.00163 -0.07355 D11 3.06116 -0.00178 0.00000 -0.00318 -0.00326 3.05790 D12 3.08272 0.00099 0.00000 0.00552 0.00567 3.08839 D13 -0.06411 -0.00052 0.00000 0.00078 0.00077 -0.06334 D14 0.05534 0.00085 0.00000 0.00218 0.00219 0.05753 D15 -3.08169 0.00095 0.00000 0.00152 0.00152 -3.08017 D16 -3.10220 -0.00014 0.00000 -0.00137 -0.00137 -3.10357 D17 0.04395 -0.00004 0.00000 -0.00203 -0.00203 0.04191 D18 -2.13084 -0.00369 0.00000 -0.01195 -0.01198 -2.14283 D19 0.00358 -0.00404 0.00000 -0.01079 -0.01091 -0.00733 D20 2.13800 -0.00442 0.00000 -0.01317 -0.01344 2.12456 D21 1.01616 -0.00219 0.00000 -0.00713 -0.00707 1.00909 D22 -3.13260 -0.00254 0.00000 -0.00597 -0.00600 -3.13860 D23 -0.99818 -0.00291 0.00000 -0.00835 -0.00853 -1.00670 D24 0.04739 0.00075 0.00000 0.00061 0.00063 0.04802 D25 -3.10616 0.00057 0.00000 0.00087 0.00090 -3.10526 D26 -3.09934 -0.00065 0.00000 -0.00394 -0.00399 -3.10333 D27 0.03030 -0.00082 0.00000 -0.00368 -0.00372 0.02658 D28 0.13418 0.00138 0.00000 0.01191 0.01164 0.14582 D29 -1.79265 -0.01176 0.00000 -0.04097 -0.04122 -1.83387 D30 2.26861 0.00729 0.00000 0.02846 0.02832 2.29692 D31 0.34177 -0.00585 0.00000 -0.02442 -0.02454 0.31723 D32 -2.00024 -0.00071 0.00000 0.00193 0.00181 -1.99843 D33 2.35611 -0.01385 0.00000 -0.05095 -0.05105 2.30506 D34 -0.00307 0.00053 0.00000 0.00197 0.00198 -0.00109 D35 3.13960 0.00012 0.00000 0.00090 0.00090 3.14050 D36 -3.13994 0.00062 0.00000 0.00128 0.00128 -3.13866 D37 0.00273 0.00022 0.00000 0.00021 0.00021 0.00294 D38 -0.00763 -0.00019 0.00000 -0.00050 -0.00051 -0.00814 D39 3.13166 -0.00012 0.00000 0.00010 0.00010 3.13176 D40 -3.13676 -0.00002 0.00000 -0.00080 -0.00081 -3.13757 D41 0.00253 0.00005 0.00000 -0.00020 -0.00020 0.00233 D42 -0.01570 -0.00023 0.00000 -0.00042 -0.00041 -0.01611 D43 3.12486 0.00016 0.00000 0.00062 0.00062 3.12548 D44 3.12811 -0.00030 0.00000 -0.00099 -0.00099 3.12712 D45 -0.01452 0.00009 0.00000 0.00004 0.00004 -0.01448 D46 -0.24304 -0.00218 0.00000 -0.01568 -0.01577 -0.25880 D47 1.78839 -0.01636 0.00000 -0.03700 -0.03752 1.75087 Item Value Threshold Converged? Maximum Force 0.160890 0.000450 NO RMS Force 0.026696 0.000300 NO Maximum Displacement 0.161233 0.001800 NO RMS Displacement 0.044755 0.001200 NO Predicted change in Energy=-5.519057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340392 1.718198 -0.130202 2 6 0 0.754747 0.762745 -0.019256 3 6 0 0.556467 -0.645321 -0.117852 4 6 0 -0.745502 -1.248892 -0.246365 5 1 0 2.202445 2.346729 0.280781 6 1 0 -0.147324 2.406890 -0.957045 7 6 0 2.085129 1.267673 0.172390 8 6 0 1.730456 -1.486599 -0.098203 9 1 0 -0.887140 -1.958146 0.578616 10 6 0 2.982368 -0.969339 0.065568 11 6 0 3.168607 0.437160 0.214082 12 1 0 1.573804 -2.558354 -0.208947 13 1 0 3.866171 -1.607909 0.089046 14 1 0 4.178689 0.812583 0.357844 15 8 0 -1.654729 1.194023 -0.353746 16 16 0 -2.188004 -0.186997 -0.273276 17 8 0 -2.868149 -0.287593 1.018965 18 1 0 -0.403515 2.318416 0.782933 19 1 0 -0.763948 -1.835759 -1.170677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457577 0.000000 3 C 2.527989 1.425372 0.000000 4 C 2.996869 2.519724 1.440811 0.000000 5 H 2.651411 2.166762 3.438097 4.679398 0.000000 6 H 1.093271 2.096757 3.242770 3.771951 2.656548 7 C 2.485496 1.435826 2.465885 3.810633 1.090814 8 C 3.815777 2.453118 1.444432 2.491751 3.880825 9 H 3.783762 3.233650 2.071853 1.097131 5.307182 10 C 4.278074 2.823049 2.454307 3.751329 3.413342 11 C 3.751355 2.446870 2.846966 4.286610 2.141115 12 H 4.686069 3.425862 2.168633 2.663695 4.969392 13 H 5.367144 3.913143 3.453046 4.637772 4.294638 14 H 4.634698 3.445006 3.933479 5.372374 2.503015 15 O 1.432555 2.470518 2.885866 2.608842 4.075433 16 S 2.657801 3.102631 2.786816 1.791412 5.099293 17 O 3.425396 3.912351 3.626061 2.651563 5.761553 18 H 1.094561 2.098855 3.242949 3.728552 2.654051 19 H 3.727277 3.222487 2.066175 1.095036 5.329111 6 7 8 9 10 6 H 0.000000 7 C 2.749051 0.000000 8 C 4.407144 2.790166 0.000000 9 H 4.686055 4.405145 2.744494 0.000000 10 C 4.715891 2.412607 1.364427 4.026667 0.000000 11 C 4.030728 1.365802 2.422116 4.724347 1.426527 12 H 5.308067 3.878833 1.088789 2.652687 2.141116 13 H 5.772440 3.383494 2.147337 4.791274 1.090611 14 H 4.794281 2.150463 3.389404 5.778260 2.166069 15 O 2.026644 3.777405 4.325565 3.375597 5.134066 16 S 3.370484 4.535896 4.132063 2.356891 5.240193 17 O 4.309030 5.260277 4.881890 2.628508 5.966766 18 H 1.760961 2.769509 4.450660 4.308668 4.773694 19 H 4.292543 4.421804 2.737547 1.757890 4.039043 11 12 13 14 15 11 C 0.000000 12 H 3.419861 0.000000 13 H 2.164379 2.499418 0.000000 14 H 1.087141 4.297661 2.455341 0.000000 15 O 4.915266 4.952244 6.207031 5.889026 0.000000 16 S 5.414829 4.447322 6.229230 6.475512 1.482589 17 O 6.133150 5.137614 6.925248 7.162779 2.356249 18 H 4.077104 5.355045 5.841895 4.841986 2.030231 19 H 4.748547 2.629097 4.803834 5.812035 3.261969 16 17 18 19 16 S 0.000000 17 O 1.463764 0.000000 18 H 3.252242 3.594637 0.000000 19 H 2.356200 3.408667 4.604745 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384743 1.671034 -0.130803 2 6 0 0.737971 0.748232 -0.019094 3 6 0 0.580762 -0.665256 -0.114083 4 6 0 -0.703195 -1.306889 -0.239385 5 1 0 2.139190 2.374524 0.275210 6 1 0 -0.212940 2.363077 -0.959537 7 6 0 2.053290 1.292245 0.169535 8 6 0 1.778839 -1.471850 -0.094049 9 1 0 -0.822991 -2.017988 0.587466 10 6 0 3.015325 -0.917868 0.066783 11 6 0 3.160609 0.493822 0.211711 12 1 0 1.653404 -2.547985 -0.202041 13 1 0 3.917427 -1.530304 0.090563 14 1 0 4.159485 0.898920 0.353201 15 8 0 -1.683504 1.108172 -0.351306 16 16 0 -2.176122 -0.287630 -0.266836 17 8 0 -2.851360 -0.404930 1.026570 18 1 0 -0.464178 2.271350 0.780994 19 1 0 -0.705697 -1.896268 -1.162278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3989401 0.6918466 0.5692530 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 342.3144847001 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008857 0.000118 0.002416 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.466783226601E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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 -0.009132373 0.019544092 0.007123227 2 6 0.027711534 -0.051040407 0.000441917 3 6 0.051142169 0.039333756 0.005233854 4 6 -0.007706602 -0.019214204 -0.001139273 5 1 0.001117166 0.000071944 -0.000013483 6 1 -0.004879323 0.006369801 -0.010809669 7 6 -0.025457629 0.006627077 -0.003191117 8 6 -0.029780336 0.002115905 -0.000602565 9 1 -0.002295027 -0.010210750 0.007526896 10 6 0.014990749 0.014870454 0.002409763 11 6 0.007245976 -0.019180636 -0.000510741 12 1 0.001209478 -0.000792276 0.000247107 13 1 -0.001018644 -0.000846926 -0.000245741 14 1 0.000009206 0.001438405 0.000172051 15 8 0.045515390 0.089720894 -0.023270291 16 16 -0.057187731 -0.063106811 0.006962202 17 8 -0.002257644 -0.013964857 0.007823919 18 1 -0.005803978 0.006356906 0.009961008 19 1 -0.003422383 -0.008092365 -0.008119064 ------------------------------------------------------------------- Cartesian Forces: Max 0.089720894 RMS 0.022892727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098981733 RMS 0.012671766 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= -5.32D-02 DEPred=-5.52D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 5.0454D-01 9.4818D-01 Trust test= 9.64D-01 RLast= 3.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01564 0.01610 0.01791 0.01865 0.01922 Eigenvalues --- 0.02034 0.02092 0.02109 0.02197 0.02377 Eigenvalues --- 0.02443 0.04814 0.05833 0.06903 0.07379 Eigenvalues --- 0.08123 0.11353 0.12225 0.12707 0.13037 Eigenvalues --- 0.15976 0.15999 0.16000 0.16000 0.17475 Eigenvalues --- 0.21998 0.22492 0.23001 0.23819 0.24474 Eigenvalues --- 0.24947 0.30528 0.33779 0.34682 0.34709 Eigenvalues --- 0.34955 0.35192 0.35788 0.37221 0.37230 Eigenvalues --- 0.37230 0.37480 0.37846 0.38141 0.41547 Eigenvalues --- 0.47982 0.51236 0.52272 0.61907 0.86806 Eigenvalues --- 0.95350 RFO step: Lambda=-1.62919004D-02 EMin= 1.56427646D-02 Quartic linear search produced a step of 0.96724. Iteration 1 RMS(Cart)= 0.05319449 RMS(Int)= 0.00291913 Iteration 2 RMS(Cart)= 0.00240218 RMS(Int)= 0.00103304 Iteration 3 RMS(Cart)= 0.00001157 RMS(Int)= 0.00103301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75442 0.03411 0.13356 -0.04401 0.08928 2.84370 R2 2.06598 0.01133 0.04253 0.00107 0.04360 2.10959 R3 2.70714 -0.00203 0.02374 -0.03205 -0.00820 2.69894 R4 2.06842 0.01213 0.04489 0.00202 0.04691 2.11533 R5 2.69356 -0.01774 -0.04654 -0.04609 -0.09301 2.60055 R6 2.71332 -0.01360 -0.02564 -0.03622 -0.06191 2.65140 R7 2.72274 0.03860 0.13920 -0.04837 0.09072 2.81346 R8 2.72958 -0.01581 -0.03087 -0.04367 -0.07451 2.65507 R9 2.07328 0.01256 0.04959 -0.00202 0.04757 2.12085 R10 3.38528 0.02100 0.08736 0.01277 0.10039 3.48567 R11 2.06932 0.01125 0.04576 -0.00357 0.04219 2.11151 R12 2.06134 0.00019 -0.00015 0.00122 0.00107 2.06241 R13 2.58099 0.01122 0.01670 0.02081 0.03748 2.61847 R14 2.57839 0.01151 0.01605 0.02221 0.03831 2.61671 R15 2.05751 0.00058 0.00002 0.00308 0.00310 2.06061 R16 2.69575 -0.01221 -0.03447 -0.00652 -0.04096 2.65479 R17 2.06096 -0.00033 -0.00095 -0.00055 -0.00150 2.05945 R18 2.05440 0.00053 0.00073 0.00185 0.00258 2.05697 R19 2.80169 0.09898 0.09612 0.06246 0.15883 2.96052 R20 2.76611 0.00892 0.01977 -0.00740 0.01237 2.77848 A1 1.91539 0.00631 0.03908 0.01434 0.04979 1.96518 A2 2.05033 -0.00494 -0.02507 -0.01777 -0.04286 2.00747 A3 1.91696 0.00540 0.04059 0.02636 0.06467 1.98163 A4 1.84887 -0.00474 -0.02526 -0.04973 -0.07382 1.77505 A5 1.87098 -0.00015 -0.00872 0.03564 0.02117 1.89215 A6 1.85242 -0.00209 -0.02182 -0.00613 -0.02698 1.82545 A7 2.13858 0.01049 0.01554 0.03189 0.04633 2.18491 A8 2.06668 -0.01280 -0.01657 -0.04276 -0.05855 2.00813 A9 2.07775 0.00230 0.00098 0.01082 0.01207 2.08982 A10 2.14802 0.00948 0.01142 0.01922 0.02978 2.17779 A11 2.05032 0.00432 0.00638 0.02328 0.02987 2.08018 A12 2.08481 -0.01380 -0.01783 -0.04233 -0.05961 2.02520 A13 1.89695 0.00296 0.02340 -0.00354 0.02044 1.91738 A14 2.07220 -0.00209 -0.01327 -0.02519 -0.03835 2.03385 A15 1.89127 0.00172 0.01792 0.02667 0.04384 1.93511 A16 1.86559 -0.00086 -0.00692 0.01387 0.00695 1.87254 A17 1.86092 -0.00222 -0.01688 -0.01616 -0.03366 1.82727 A18 1.86653 0.00028 -0.00602 0.00401 -0.00122 1.86531 A19 2.04968 0.00120 -0.00111 0.01714 0.01617 2.06585 A20 2.12383 -0.00014 0.00412 -0.01181 -0.00800 2.11583 A21 2.10967 -0.00106 -0.00301 -0.00530 -0.00817 2.10150 A22 2.12537 0.00020 0.00544 -0.01250 -0.00721 2.11815 A23 2.04316 0.00127 -0.00107 0.01922 0.01821 2.06137 A24 2.11460 -0.00147 -0.00436 -0.00667 -0.01096 2.10364 A25 2.10141 -0.00409 -0.01068 -0.00788 -0.01869 2.08272 A26 2.12253 0.00070 0.00522 -0.01081 -0.00552 2.11701 A27 2.05925 0.00339 0.00546 0.01869 0.02421 2.08346 A28 2.08609 -0.00260 -0.00620 -0.00056 -0.00697 2.07912 A29 2.13071 -0.00009 0.00288 -0.01479 -0.01181 2.11889 A30 2.06638 0.00268 0.00332 0.01536 0.01878 2.08517 A31 2.29478 -0.00263 0.02939 -0.01697 0.01116 2.30593 A32 1.83728 -0.01065 -0.02019 -0.00299 -0.02227 1.81501 A33 1.89669 -0.01069 -0.03772 -0.05067 -0.08676 1.80993 A34 1.85362 0.01430 0.06779 0.08342 0.15066 2.00428 D1 -2.11800 0.00408 0.02258 0.04308 0.06856 -2.04944 D2 1.00336 0.00350 0.01886 0.03976 0.06142 1.06479 D3 -0.00577 -0.00072 0.00309 -0.02495 -0.02095 -0.02672 D4 3.11559 -0.00130 -0.00063 -0.02826 -0.02809 3.08750 D5 2.11253 -0.00270 -0.01052 -0.02450 -0.03730 2.07523 D6 -1.04929 -0.00328 -0.01424 -0.02782 -0.04444 -1.09372 D7 0.20997 0.00049 0.00853 0.06068 0.06809 0.27805 D8 2.35645 0.00162 0.02218 0.02746 0.05065 2.40710 D9 -1.94146 -0.00156 -0.00989 0.04307 0.03379 -1.90767 D10 -0.07355 -0.00052 0.00158 0.00299 0.00458 -0.06898 D11 3.05790 -0.00094 -0.00315 0.02207 0.01892 3.07682 D12 3.08839 0.00023 0.00548 0.00692 0.01277 3.10116 D13 -0.06334 -0.00019 0.00075 0.02600 0.02712 -0.03622 D14 0.05753 0.00030 0.00211 -0.00911 -0.00703 0.05049 D15 -3.08017 0.00033 0.00147 -0.01558 -0.01423 -3.09440 D16 -3.10357 -0.00015 -0.00133 -0.01203 -0.01328 -3.11686 D17 0.04191 -0.00012 -0.00197 -0.01850 -0.02048 0.02144 D18 -2.14283 -0.00216 -0.01159 -0.00934 -0.02131 -2.16413 D19 -0.00733 -0.00234 -0.01055 -0.01231 -0.02329 -0.03062 D20 2.12456 -0.00202 -0.01300 -0.00259 -0.01679 2.10777 D21 1.00909 -0.00184 -0.00684 -0.02915 -0.03573 0.97337 D22 -3.13860 -0.00202 -0.00580 -0.03213 -0.03771 3.10688 D23 -1.00670 -0.00170 -0.00825 -0.02240 -0.03121 -1.03791 D24 0.04802 0.00014 0.00061 -0.02247 -0.02181 0.02621 D25 -3.10526 0.00006 0.00087 -0.01753 -0.01655 -3.12181 D26 -3.10333 -0.00012 -0.00386 -0.00375 -0.00821 -3.11153 D27 0.02658 -0.00020 -0.00360 0.00119 -0.00294 0.02364 D28 0.14582 0.00093 0.01126 0.03384 0.04354 0.18936 D29 -1.83387 -0.00551 -0.03987 -0.03773 -0.07846 -1.91233 D30 2.29692 0.00268 0.02739 0.02272 0.04923 2.34616 D31 0.31723 -0.00376 -0.02374 -0.04886 -0.07277 0.24446 D32 -1.99843 -0.00013 0.00175 0.01257 0.01340 -1.98503 D33 2.30506 -0.00658 -0.04938 -0.05900 -0.10860 2.19646 D34 -0.00109 0.00026 0.00191 0.00364 0.00560 0.00451 D35 3.14050 0.00009 0.00087 0.00521 0.00603 -3.13665 D36 -3.13866 0.00028 0.00124 -0.00310 -0.00179 -3.14045 D37 0.00294 0.00011 0.00021 -0.00154 -0.00136 0.00157 D38 -0.00814 0.00007 -0.00049 0.00852 0.00773 -0.00040 D39 3.13176 0.00004 0.00009 0.00686 0.00680 3.13856 D40 -3.13757 0.00014 -0.00078 0.00320 0.00215 -3.13542 D41 0.00233 0.00010 -0.00020 0.00155 0.00122 0.00355 D42 -0.01611 -0.00011 -0.00040 0.00179 0.00132 -0.01479 D43 3.12548 0.00005 0.00060 0.00028 0.00090 3.12638 D44 3.12712 -0.00007 -0.00096 0.00342 0.00227 3.12938 D45 -0.01448 0.00009 0.00004 0.00191 0.00185 -0.01263 D46 -0.25880 -0.00118 -0.01525 -0.06246 -0.07819 -0.33700 D47 1.75087 -0.01178 -0.03629 -0.08451 -0.12261 1.62826 Item Value Threshold Converged? Maximum Force 0.098982 0.000450 NO RMS Force 0.012672 0.000300 NO Maximum Displacement 0.327408 0.001800 NO RMS Displacement 0.052938 0.001200 NO Predicted change in Energy=-1.569717D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304080 1.786069 -0.123110 2 6 0 0.780137 0.747594 -0.020468 3 6 0 0.588070 -0.611629 -0.117534 4 6 0 -0.737952 -1.274127 -0.256597 5 1 0 2.199562 2.336439 0.254214 6 1 0 -0.161029 2.471013 -0.992945 7 6 0 2.075616 1.256537 0.156439 8 6 0 1.703271 -1.465474 -0.081314 9 1 0 -0.877590 -2.024153 0.566525 10 6 0 2.985834 -0.969278 0.080615 11 6 0 3.176233 0.416499 0.210919 12 1 0 1.532467 -2.538046 -0.178546 13 1 0 3.849840 -1.632790 0.111362 14 1 0 4.182006 0.807890 0.352613 15 8 0 -1.612516 1.270640 -0.372370 16 16 0 -2.215505 -0.170001 -0.248599 17 8 0 -2.860624 -0.460850 1.040212 18 1 0 -0.417075 2.407261 0.801213 19 1 0 -0.786483 -1.874086 -1.197973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504823 0.000000 3 C 2.558303 1.376153 0.000000 4 C 3.093681 2.539234 1.488817 0.000000 5 H 2.591043 2.148173 3.380267 4.682532 0.000000 6 H 1.116344 2.191273 3.290923 3.860197 2.673183 7 C 2.453876 1.403063 2.403726 3.806708 1.091380 8 C 3.821483 2.398656 1.405004 2.454976 3.848822 9 H 3.914371 3.282561 2.147399 1.122304 5.346136 10 C 4.296158 2.796957 2.432375 3.751429 3.402371 11 C 3.754980 2.429906 2.804196 4.289246 2.154514 12 H 4.698291 3.374376 2.146320 2.599689 4.938917 13 H 5.385037 3.886732 3.425537 4.616477 4.301000 14 H 4.616071 3.422796 3.892614 5.376980 2.505240 15 O 1.428216 2.474308 2.906967 2.693345 4.007552 16 S 2.737792 3.141321 2.841170 1.844539 5.101753 17 O 3.596926 3.980015 3.640962 2.617034 5.835075 18 H 1.119384 2.205215 3.311814 3.843767 2.674138 19 H 3.845098 3.273228 2.156512 1.117361 5.362260 6 7 8 9 10 6 H 0.000000 7 C 2.792601 0.000000 8 C 4.450013 2.757628 0.000000 9 H 4.811645 4.433117 2.718945 0.000000 10 C 4.784441 2.405930 1.384702 4.034218 0.000000 11 C 4.099712 1.385637 2.407664 4.745179 1.404852 12 H 5.349938 3.847867 1.090430 2.574411 2.154175 13 H 5.843608 3.390886 2.161684 4.765389 1.089816 14 H 4.841327 2.162555 3.391254 5.802218 2.159430 15 O 1.983134 3.725877 4.308767 3.503898 5.134905 16 S 3.427809 4.540131 4.130744 2.427411 5.272680 17 O 4.474076 5.300655 4.805853 2.569187 5.946460 18 H 1.813457 2.820179 4.502533 4.461456 4.847687 19 H 4.394669 4.452735 2.759124 1.773210 4.084586 11 12 13 14 15 11 C 0.000000 12 H 3.403379 0.000000 13 H 2.159454 2.504746 0.000000 14 H 1.088504 4.300869 2.474965 0.000000 15 O 4.899174 4.943133 6.204936 5.858004 0.000000 16 S 5.442976 4.433941 6.249619 6.499682 1.566640 17 O 6.156388 5.009926 6.875066 7.188958 2.559535 18 H 4.150114 5.405247 5.916458 4.889865 2.024421 19 H 4.789038 2.618702 4.823699 5.855185 3.354587 16 17 18 19 16 S 0.000000 17 O 1.470308 0.000000 18 H 3.313418 3.775462 0.000000 19 H 2.418124 3.362851 4.739530 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334105 1.748401 -0.084296 2 6 0 0.768479 0.727380 -0.004823 3 6 0 0.600877 -0.632409 -0.133987 4 6 0 -0.712956 -1.315092 -0.290073 5 1 0 2.158998 2.334492 0.308697 6 1 0 -0.202729 2.456040 -0.937650 7 6 0 2.054500 1.255138 0.185459 8 6 0 1.731178 -1.466767 -0.116548 9 1 0 -0.839719 -2.086626 0.515056 10 6 0 3.004524 -0.951629 0.058446 11 6 0 3.169959 0.433892 0.221460 12 1 0 1.579697 -2.539644 -0.239125 13 1 0 3.880262 -1.600104 0.074594 14 1 0 4.168451 0.839791 0.373448 15 8 0 -1.632911 1.215627 -0.347077 16 16 0 -2.210069 -0.238089 -0.257845 17 8 0 -2.850797 -0.570634 1.023048 18 1 0 -0.458882 2.345587 0.854224 19 1 0 -0.750048 -1.893545 -1.245328 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3071319 0.6912414 0.5639509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6791608208 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 -0.017218 -0.000185 0.004623 Ang= -2.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.673033619101E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-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 -0.004382057 0.000472108 0.006057630 2 6 -0.007544524 0.024830413 -0.000495038 3 6 -0.015839660 -0.017608147 -0.002742094 4 6 -0.003286082 -0.003554371 -0.002018519 5 1 0.002375896 -0.000028164 0.000014893 6 1 0.002201773 -0.002193155 0.001581063 7 6 0.007141670 0.008598960 0.001603990 8 6 0.005027297 -0.011103572 0.000313168 9 1 0.000649962 0.003988828 -0.002979552 10 6 0.004379628 0.000907282 0.000384444 11 6 0.003326693 -0.001735251 0.000391833 12 1 0.002394049 -0.000907016 0.000314890 13 1 -0.001198853 -0.000717596 -0.000139746 14 1 -0.000712771 0.001171330 -0.000081006 15 8 0.011388146 0.031858151 -0.010542958 16 16 -0.014452080 -0.034579767 0.011322216 17 8 0.004645935 0.001180466 -0.004809649 18 1 0.003324675 -0.004356305 -0.002245605 19 1 0.000560301 0.003775808 0.004070041 ------------------------------------------------------------------- Cartesian Forces: Max 0.034579767 RMS 0.008974439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033653930 RMS 0.004956162 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 DE= -2.06D-02 DEPred=-1.57D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 8.4853D-01 1.4240D+00 Trust test= 1.31D+00 RLast= 4.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01565 0.01604 0.01789 0.01858 0.01926 Eigenvalues --- 0.02024 0.02082 0.02105 0.02200 0.02368 Eigenvalues --- 0.02452 0.04879 0.06078 0.06805 0.07324 Eigenvalues --- 0.07802 0.11073 0.11933 0.12613 0.12783 Eigenvalues --- 0.15287 0.16000 0.16000 0.16006 0.16508 Eigenvalues --- 0.21996 0.22490 0.22985 0.23568 0.24436 Eigenvalues --- 0.24875 0.30242 0.34679 0.34709 0.34949 Eigenvalues --- 0.35191 0.35733 0.36725 0.37131 0.37230 Eigenvalues --- 0.37234 0.37632 0.37775 0.40725 0.42395 Eigenvalues --- 0.46950 0.49381 0.51135 0.56841 0.81265 Eigenvalues --- 0.95645 RFO step: Lambda=-5.05424216D-03 EMin= 1.56523530D-02 Quartic linear search produced a step of -0.02124. Iteration 1 RMS(Cart)= 0.01844830 RMS(Int)= 0.00029375 Iteration 2 RMS(Cart)= 0.00024110 RMS(Int)= 0.00008903 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84370 -0.00395 -0.00190 0.00642 0.00453 2.84823 R2 2.10959 -0.00230 -0.00093 0.00034 -0.00058 2.10900 R3 2.69894 0.00124 0.00017 0.00429 0.00440 2.70334 R4 2.11533 -0.00461 -0.00100 -0.00520 -0.00619 2.10914 R5 2.60055 0.02424 0.00198 0.04917 0.05122 2.65177 R6 2.65140 0.01238 0.00131 0.02443 0.02574 2.67714 R7 2.81346 -0.00104 -0.00193 0.01235 0.01050 2.82396 R8 2.65507 0.01382 0.00158 0.02807 0.02966 2.68473 R9 2.12085 -0.00493 -0.00101 -0.00575 -0.00676 2.11409 R10 3.48567 -0.00327 -0.00213 0.00460 0.00248 3.48816 R11 2.11151 -0.00548 -0.00090 -0.00787 -0.00877 2.10274 R12 2.06241 0.00024 -0.00002 0.00077 0.00075 2.06316 R13 2.61847 0.00422 -0.00080 0.01160 0.01079 2.62927 R14 2.61671 0.00499 -0.00081 0.01308 0.01227 2.62898 R15 2.06061 0.00049 -0.00007 0.00165 0.00158 2.06219 R16 2.65479 0.00383 0.00087 0.00274 0.00361 2.65839 R17 2.05945 -0.00052 0.00003 -0.00163 -0.00159 2.05786 R18 2.05697 -0.00025 -0.00005 -0.00039 -0.00045 2.05653 R19 2.96052 0.03365 -0.00337 0.05159 0.04813 3.00865 R20 2.77848 -0.00649 -0.00026 -0.00456 -0.00482 2.77366 A1 1.96518 -0.00284 -0.00106 -0.01468 -0.01563 1.94955 A2 2.00747 0.00210 0.00091 0.00394 0.00465 2.01211 A3 1.98163 -0.00345 -0.00137 -0.01514 -0.01656 1.96506 A4 1.77505 0.00064 0.00157 0.00266 0.00416 1.77921 A5 1.89215 0.00208 -0.00045 0.01265 0.01208 1.90422 A6 1.82545 0.00228 0.00057 0.01487 0.01567 1.84112 A7 2.18491 -0.00052 -0.00098 -0.00325 -0.00431 2.18061 A8 2.00813 0.00253 0.00124 0.00561 0.00688 2.01501 A9 2.08982 -0.00201 -0.00026 -0.00221 -0.00244 2.08739 A10 2.17779 0.00072 -0.00063 -0.00126 -0.00195 2.17584 A11 2.08018 -0.00319 -0.00063 -0.00418 -0.00484 2.07535 A12 2.02520 0.00247 0.00127 0.00539 0.00661 2.03181 A13 1.91738 -0.00117 -0.00043 -0.00388 -0.00436 1.91302 A14 2.03385 0.00179 0.00081 -0.00088 -0.00017 2.03368 A15 1.93511 -0.00031 -0.00093 0.00548 0.00463 1.93974 A16 1.87254 -0.00099 -0.00015 -0.00590 -0.00607 1.86648 A17 1.82727 0.00088 0.00071 0.00394 0.00466 1.83193 A18 1.86531 -0.00026 0.00003 0.00160 0.00166 1.86697 A19 2.06585 0.00292 -0.00034 0.01872 0.01839 2.08424 A20 2.11583 -0.00098 0.00017 -0.00637 -0.00622 2.10961 A21 2.10150 -0.00193 0.00017 -0.01235 -0.01216 2.08934 A22 2.11815 -0.00117 0.00015 -0.00667 -0.00651 2.11164 A23 2.06137 0.00319 -0.00039 0.02019 0.01980 2.08118 A24 2.10364 -0.00202 0.00023 -0.01352 -0.01329 2.09035 A25 2.08272 0.00373 0.00040 0.00954 0.00993 2.09265 A26 2.11701 -0.00321 0.00012 -0.01412 -0.01400 2.10301 A27 2.08346 -0.00052 -0.00051 0.00457 0.00406 2.08752 A28 2.07912 0.00361 0.00015 0.01019 0.01031 2.08944 A29 2.11889 -0.00319 0.00025 -0.01474 -0.01447 2.10442 A30 2.08517 -0.00042 -0.00040 0.00455 0.00416 2.08933 A31 2.30593 -0.00517 -0.00024 -0.01410 -0.01458 2.29135 A32 1.81501 0.00060 0.00047 0.00264 0.00277 1.81777 A33 1.80993 -0.00147 0.00184 -0.01748 -0.01559 1.79433 A34 2.00428 -0.00003 -0.00320 0.01303 0.00997 2.01425 D1 -2.04944 -0.00156 -0.00146 -0.01506 -0.01657 -2.06601 D2 1.06479 -0.00146 -0.00130 -0.00848 -0.00983 1.05495 D3 -0.02672 -0.00133 0.00044 -0.01947 -0.01925 -0.04597 D4 3.08750 -0.00122 0.00060 -0.01289 -0.01251 3.07499 D5 2.07523 0.00064 0.00079 -0.00837 -0.00775 2.06748 D6 -1.09372 0.00075 0.00094 -0.00179 -0.00101 -1.09474 D7 0.27805 0.00089 -0.00145 0.04994 0.04838 0.32643 D8 2.40710 -0.00104 -0.00108 0.03585 0.03451 2.44161 D9 -1.90767 0.00222 -0.00072 0.05553 0.05468 -1.85300 D10 -0.06898 -0.00052 -0.00010 -0.00055 -0.00075 -0.06973 D11 3.07682 0.00020 -0.00040 0.01712 0.01661 3.09344 D12 3.10116 -0.00070 -0.00027 -0.00752 -0.00788 3.09328 D13 -0.03622 0.00002 -0.00058 0.01015 0.00948 -0.02674 D14 0.05049 -0.00019 0.00015 -0.01302 -0.01289 0.03761 D15 -3.09440 0.00002 0.00030 -0.01019 -0.00984 -3.10424 D16 -3.11686 -0.00007 0.00028 -0.00686 -0.00658 -3.12343 D17 0.02144 0.00014 0.00043 -0.00402 -0.00353 0.01791 D18 -2.16413 0.00049 0.00045 0.00570 0.00621 -2.15792 D19 -0.03062 -0.00047 0.00049 -0.00605 -0.00556 -0.03619 D20 2.10777 0.00030 0.00036 0.00003 0.00046 2.10823 D21 0.97337 -0.00022 0.00076 -0.01149 -0.01078 0.96258 D22 3.10688 -0.00118 0.00080 -0.02323 -0.02256 3.08432 D23 -1.03791 -0.00042 0.00066 -0.01716 -0.01654 -1.05445 D24 0.02621 -0.00013 0.00046 -0.01028 -0.00977 0.01644 D25 -3.12181 -0.00029 0.00035 -0.01087 -0.01050 -3.13230 D26 -3.11153 0.00053 0.00017 0.00588 0.00620 -3.10534 D27 0.02364 0.00037 0.00006 0.00530 0.00547 0.02910 D28 0.18936 0.00093 -0.00092 0.02606 0.02525 0.21461 D29 -1.91233 0.00134 0.00167 0.01793 0.01969 -1.89264 D30 2.34616 -0.00015 -0.00105 0.01555 0.01454 2.36070 D31 0.24446 0.00025 0.00155 0.00743 0.00898 0.25345 D32 -1.98503 0.00028 -0.00028 0.01811 0.01787 -1.96716 D33 2.19646 0.00069 0.00231 0.00998 0.01231 2.20877 D34 0.00451 -0.00012 -0.00012 -0.00234 -0.00247 0.00204 D35 -3.13665 -0.00017 -0.00013 -0.00205 -0.00218 -3.13883 D36 -3.14045 0.00010 0.00004 0.00061 0.00064 -3.13981 D37 0.00157 0.00005 0.00003 0.00090 0.00093 0.00251 D38 -0.00040 0.00011 -0.00016 0.00387 0.00376 0.00336 D39 3.13856 -0.00003 -0.00014 0.00173 0.00161 3.14017 D40 -3.13542 0.00025 -0.00005 0.00434 0.00438 -3.13104 D41 0.00355 0.00011 -0.00003 0.00221 0.00223 0.00577 D42 -0.01479 -0.00009 -0.00003 0.00219 0.00216 -0.01263 D43 3.12638 -0.00004 -0.00002 0.00191 0.00186 3.12824 D44 3.12938 0.00005 -0.00005 0.00432 0.00432 3.13370 D45 -0.01263 0.00009 -0.00004 0.00403 0.00402 -0.00861 D46 -0.33700 -0.00137 0.00166 -0.05202 -0.05030 -0.38730 D47 1.62826 -0.00278 0.00260 -0.06529 -0.06268 1.56559 Item Value Threshold Converged? Maximum Force 0.033654 0.000450 NO RMS Force 0.004956 0.000300 NO Maximum Displacement 0.059184 0.001800 NO RMS Displacement 0.018415 0.001200 NO Predicted change in Energy=-2.620922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.316230 1.799002 -0.125445 2 6 0 0.774320 0.763063 -0.029313 3 6 0 0.577867 -0.622560 -0.132173 4 6 0 -0.755103 -1.284303 -0.267978 5 1 0 2.230881 2.349857 0.251554 6 1 0 -0.155396 2.488676 -0.988011 7 6 0 2.083385 1.272428 0.154775 8 6 0 1.707935 -1.482070 -0.081453 9 1 0 -0.890319 -2.028834 0.556004 10 6 0 2.990407 -0.969894 0.086972 11 6 0 3.180074 0.418239 0.213820 12 1 0 1.562265 -2.559963 -0.169712 13 1 0 3.850827 -1.636236 0.126045 14 1 0 4.183300 0.814582 0.357957 15 8 0 -1.623948 1.286210 -0.396321 16 16 0 -2.231689 -0.177015 -0.240030 17 8 0 -2.835106 -0.472221 1.064982 18 1 0 -0.419644 2.400620 0.808928 19 1 0 -0.813645 -1.880072 -1.205945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507219 0.000000 3 C 2.581359 1.403256 0.000000 4 C 3.117642 2.566672 1.494374 0.000000 5 H 2.633124 2.172181 3.422713 4.732138 0.000000 6 H 1.116037 2.182021 3.309067 3.887604 2.692603 7 C 2.472641 1.416684 2.437192 3.843515 1.091776 8 C 3.855465 2.432073 1.420698 2.477995 3.881756 9 H 3.930176 3.302773 2.146338 1.118730 5.385863 10 C 4.318073 2.815618 2.447246 3.775405 3.409504 11 C 3.774354 2.442472 2.823908 4.314672 2.152566 12 H 4.746711 3.418050 2.173471 2.647103 4.973012 13 H 5.406336 3.904570 3.436056 4.636130 4.304523 14 H 4.631255 3.431294 3.912129 5.402308 2.486028 15 O 1.430544 2.481948 2.925947 2.716413 4.051023 16 S 2.754407 3.156619 2.846709 1.845853 5.151822 17 O 3.594483 3.968799 3.619968 2.600514 5.855767 18 H 1.116106 2.193124 3.319687 3.853689 2.708971 19 H 3.866586 3.300342 2.161163 1.112722 5.411630 6 7 8 9 10 6 H 0.000000 7 C 2.792376 0.000000 8 C 4.478915 2.789987 0.000000 9 H 4.830320 4.461192 2.730609 0.000000 10 C 4.797226 2.419772 1.391196 4.049861 0.000000 11 C 4.105664 1.391349 2.421891 4.761655 1.406762 12 H 5.395250 3.881247 1.091266 2.612265 2.152625 13 H 5.857120 3.403675 2.158428 4.776763 1.088973 14 H 4.841334 2.158830 3.405161 5.819437 2.163512 15 O 1.988131 3.748095 4.343266 3.526280 5.159055 16 S 3.460690 4.569095 4.153186 2.421193 5.292058 17 O 4.490271 5.297531 4.793050 2.542499 5.927966 18 H 1.818398 2.822391 4.516044 4.461566 4.848715 19 H 4.423432 4.492505 2.789490 1.769879 4.119571 11 12 13 14 15 11 C 0.000000 12 H 3.410878 0.000000 13 H 2.162980 2.485611 0.000000 14 H 1.088267 4.305324 2.484116 0.000000 15 O 4.919784 4.999634 6.227898 5.874989 0.000000 16 S 5.463286 4.480789 6.265807 6.518661 1.592107 17 O 6.140015 5.021952 6.851149 7.170340 2.587352 18 H 4.152344 5.430753 5.916034 4.889375 2.035898 19 H 4.821593 2.679734 4.857052 5.888668 3.367109 16 17 18 19 16 S 0.000000 17 O 1.467758 0.000000 18 H 3.320847 3.762079 0.000000 19 H 2.417487 3.350441 4.747555 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341056 1.762411 -0.079692 2 6 0 0.766431 0.742411 -0.010548 3 6 0 0.592997 -0.642970 -0.151148 4 6 0 -0.728759 -1.322724 -0.306236 5 1 0 2.196365 2.344857 0.314762 6 1 0 -0.191146 2.477796 -0.923072 7 6 0 2.066778 1.268159 0.188649 8 6 0 1.737103 -1.484745 -0.122574 9 1 0 -0.852125 -2.091468 0.497112 10 6 0 3.010823 -0.956202 0.061015 11 6 0 3.177417 0.430924 0.225655 12 1 0 1.609343 -2.562107 -0.240180 13 1 0 3.882130 -1.609048 0.082902 14 1 0 4.173860 0.839736 0.381532 15 8 0 -1.639948 1.235615 -0.365737 16 16 0 -2.223484 -0.241156 -0.249814 17 8 0 -2.822708 -0.581590 1.046083 18 1 0 -0.454968 2.336668 0.870543 19 1 0 -0.776876 -1.893713 -1.260074 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2578996 0.6881896 0.5603087 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 339.5713342074 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000928 -0.001013 0.000159 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.701960779782E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-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 -0.001209785 -0.004991068 0.004545997 2 6 0.001142554 0.002200168 -0.000632300 3 6 -0.001033065 -0.002034810 0.000565444 4 6 0.002600390 0.002437169 -0.001583353 5 1 -0.000164133 -0.001289171 -0.000195886 6 1 0.000808758 -0.001574049 0.001786232 7 6 -0.002849971 -0.003275467 -0.000766718 8 6 -0.002390046 0.003993466 0.000291028 9 1 0.000754916 0.002518455 -0.001833020 10 6 -0.002363033 0.002505920 -0.000050684 11 6 -0.002533471 -0.001749653 -0.000329738 12 1 0.000149839 0.001440976 0.000130509 13 1 -0.000447942 -0.000222379 -0.000057802 14 1 -0.000331614 0.000321392 -0.000064594 15 8 0.009233539 0.022156591 -0.008293374 16 16 -0.006932118 -0.024579294 0.009248785 17 8 0.002838312 0.002496951 -0.003308578 18 1 0.001613697 -0.003233555 -0.001907991 19 1 0.001113173 0.002878357 0.002456042 ------------------------------------------------------------------- Cartesian Forces: Max 0.024579294 RMS 0.005294904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019482452 RMS 0.002908259 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 2 3 4 DE= -2.89D-03 DEPred=-2.62D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.4270D+00 5.0608D-01 Trust test= 1.10D+00 RLast= 1.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01566 0.01610 0.01778 0.01812 0.01860 Eigenvalues --- 0.02012 0.02071 0.02075 0.02137 0.02248 Eigenvalues --- 0.02367 0.04746 0.06075 0.06933 0.07357 Eigenvalues --- 0.07930 0.11084 0.11885 0.12207 0.12785 Eigenvalues --- 0.15165 0.16000 0.16000 0.16025 0.16616 Eigenvalues --- 0.21948 0.22008 0.22907 0.23262 0.24395 Eigenvalues --- 0.24829 0.30488 0.34637 0.34695 0.34933 Eigenvalues --- 0.35191 0.35648 0.36212 0.37131 0.37228 Eigenvalues --- 0.37231 0.37493 0.37857 0.41268 0.43834 Eigenvalues --- 0.48095 0.51205 0.54939 0.58291 0.76489 Eigenvalues --- 0.94998 RFO step: Lambda=-2.77805854D-03 EMin= 1.56594090D-02 Quartic linear search produced a step of 0.18934. Iteration 1 RMS(Cart)= 0.02046930 RMS(Int)= 0.00095709 Iteration 2 RMS(Cart)= 0.00076769 RMS(Int)= 0.00032566 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00032566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84823 -0.00668 0.00086 -0.00222 -0.00138 2.84685 R2 2.10900 -0.00224 -0.00011 -0.00243 -0.00254 2.10647 R3 2.70334 -0.00324 0.00083 -0.00390 -0.00329 2.70005 R4 2.10914 -0.00349 -0.00117 -0.00824 -0.00942 2.09972 R5 2.65177 -0.00536 0.00970 -0.00860 0.00125 2.65302 R6 2.67714 -0.00587 0.00487 -0.01322 -0.00838 2.66876 R7 2.82396 -0.00788 0.00199 -0.00163 0.00062 2.82458 R8 2.68473 -0.00656 0.00562 -0.01567 -0.01007 2.67466 R9 2.11409 -0.00312 -0.00128 -0.00680 -0.00808 2.10601 R10 3.48816 -0.00447 0.00047 -0.00399 -0.00344 3.48471 R11 2.10274 -0.00367 -0.00166 -0.00981 -0.01147 2.09127 R12 2.06316 -0.00131 0.00014 -0.00424 -0.00410 2.05905 R13 2.62927 -0.00356 0.00204 -0.00121 0.00085 2.63012 R14 2.62898 -0.00369 0.00232 -0.00104 0.00132 2.63030 R15 2.06219 -0.00145 0.00030 -0.00433 -0.00403 2.05817 R16 2.65839 -0.00411 0.00068 -0.01447 -0.01373 2.64466 R17 2.05786 -0.00022 -0.00030 -0.00148 -0.00178 2.05608 R18 2.05653 -0.00020 -0.00008 -0.00071 -0.00079 2.05573 R19 3.00865 0.01948 0.00911 0.05265 0.06146 3.07011 R20 2.77366 -0.00461 -0.00091 -0.00580 -0.00671 2.76695 A1 1.94955 -0.00195 -0.00296 -0.01454 -0.01721 1.93234 A2 2.01211 0.00311 0.00088 0.01266 0.01258 2.02469 A3 1.96506 -0.00210 -0.00314 -0.01684 -0.02003 1.94503 A4 1.77921 -0.00074 0.00079 -0.00073 -0.00006 1.77915 A5 1.90422 0.00123 0.00229 0.01083 0.01278 1.91700 A6 1.84112 0.00073 0.00297 0.01186 0.01571 1.85683 A7 2.18061 0.00116 -0.00082 -0.00172 -0.00293 2.17768 A8 2.01501 -0.00125 0.00130 0.00094 0.00251 2.01752 A9 2.08739 0.00009 -0.00046 0.00091 0.00053 2.08792 A10 2.17584 0.00171 -0.00037 0.00023 -0.00032 2.17551 A11 2.07535 0.00016 -0.00092 0.00155 0.00059 2.07594 A12 2.03181 -0.00188 0.00125 -0.00199 -0.00064 2.03117 A13 1.91302 -0.00184 -0.00083 -0.00839 -0.00937 1.90365 A14 2.03368 0.00237 -0.00003 0.00459 0.00413 2.03781 A15 1.93974 -0.00065 0.00088 -0.00151 -0.00029 1.93945 A16 1.86648 -0.00059 -0.00115 -0.00516 -0.00627 1.86020 A17 1.83193 0.00093 0.00088 0.00787 0.00872 1.84065 A18 1.86697 -0.00029 0.00031 0.00315 0.00366 1.87062 A19 2.08424 -0.00025 0.00348 0.00654 0.01006 2.09429 A20 2.10961 0.00051 -0.00118 -0.00102 -0.00227 2.10734 A21 2.08934 -0.00026 -0.00230 -0.00553 -0.00779 2.08154 A22 2.11164 0.00061 -0.00123 -0.00077 -0.00203 2.10961 A23 2.08118 -0.00035 0.00375 0.00666 0.01043 2.09160 A24 2.09035 -0.00026 -0.00252 -0.00590 -0.00840 2.08194 A25 2.09265 -0.00055 0.00188 -0.00012 0.00179 2.09443 A26 2.10301 -0.00019 -0.00265 -0.00705 -0.00972 2.09329 A27 2.08752 0.00074 0.00077 0.00717 0.00792 2.09544 A28 2.08944 -0.00082 0.00195 -0.00050 0.00146 2.09090 A29 2.10442 -0.00002 -0.00274 -0.00673 -0.00948 2.09494 A30 2.08933 0.00084 0.00079 0.00724 0.00802 2.09734 A31 2.29135 -0.00686 -0.00276 -0.03377 -0.03730 2.25405 A32 1.81777 -0.00217 0.00052 -0.00603 -0.00679 1.81098 A33 1.79433 0.00124 -0.00295 -0.00298 -0.00590 1.78843 A34 2.01425 -0.00053 0.00189 0.00129 0.00370 2.01795 D1 -2.06601 -0.00126 -0.00314 -0.02845 -0.03168 -2.09769 D2 1.05495 -0.00120 -0.00186 -0.02126 -0.02320 1.03175 D3 -0.04597 -0.00153 -0.00364 -0.03134 -0.03582 -0.08179 D4 3.07499 -0.00147 -0.00237 -0.02415 -0.02734 3.04765 D5 2.06748 0.00017 -0.00147 -0.01911 -0.02119 2.04629 D6 -1.09474 0.00024 -0.00019 -0.01192 -0.01271 -1.10745 D7 0.32643 0.00134 0.00916 0.07811 0.08693 0.41337 D8 2.44161 0.00010 0.00653 0.06651 0.07241 2.51402 D9 -1.85300 0.00141 0.01035 0.08230 0.09216 -1.76084 D10 -0.06973 -0.00070 -0.00014 -0.00238 -0.00307 -0.07280 D11 3.09344 -0.00011 0.00315 0.00988 0.01281 3.10624 D12 3.09328 -0.00076 -0.00149 -0.00984 -0.01188 3.08140 D13 -0.02674 -0.00016 0.00180 0.00241 0.00399 -0.02274 D14 0.03761 -0.00004 -0.00244 -0.01018 -0.01259 0.02502 D15 -3.10424 0.00011 -0.00186 -0.00664 -0.00833 -3.11257 D16 -3.12343 0.00003 -0.00125 -0.00343 -0.00462 -3.12805 D17 0.01791 0.00018 -0.00067 0.00011 -0.00036 0.01754 D18 -2.15792 0.00033 0.00118 0.00149 0.00291 -2.15501 D19 -0.03619 -0.00022 -0.00105 -0.00880 -0.00995 -0.04613 D20 2.10823 0.00069 0.00009 -0.00219 -0.00194 2.10629 D21 0.96258 -0.00023 -0.00204 -0.01045 -0.01258 0.95000 D22 3.08432 -0.00078 -0.00427 -0.02075 -0.02544 3.05888 D23 -1.05445 0.00013 -0.00313 -0.01414 -0.01743 -1.07188 D24 0.01644 0.00002 -0.00185 -0.00356 -0.00531 0.01113 D25 -3.13230 -0.00010 -0.00199 -0.00495 -0.00696 -3.13927 D26 -3.10534 0.00053 0.00117 0.00767 0.00926 -3.09607 D27 0.02910 0.00041 0.00103 0.00629 0.00761 0.03671 D28 0.21461 0.00117 0.00478 0.04228 0.04763 0.26224 D29 -1.89264 0.00213 0.00373 0.04462 0.04879 -1.84385 D30 2.36070 -0.00009 0.00275 0.03033 0.03324 2.39394 D31 0.25345 0.00087 0.00170 0.03267 0.03440 0.28785 D32 -1.96716 0.00056 0.00338 0.03838 0.04197 -1.92520 D33 2.20877 0.00153 0.00233 0.04072 0.04313 2.25190 D34 0.00204 -0.00007 -0.00047 -0.00164 -0.00214 -0.00010 D35 -3.13883 -0.00010 -0.00041 -0.00288 -0.00335 3.14101 D36 -3.13981 0.00008 0.00012 0.00191 0.00208 -3.13772 D37 0.00251 0.00005 0.00018 0.00067 0.00088 0.00339 D38 0.00336 0.00010 0.00071 0.00208 0.00286 0.00623 D39 3.14017 -0.00001 0.00031 0.00065 0.00093 3.14111 D40 -3.13104 0.00022 0.00083 0.00343 0.00443 -3.12661 D41 0.00577 0.00011 0.00042 0.00199 0.00250 0.00827 D42 -0.01263 -0.00007 0.00041 0.00055 0.00087 -0.01176 D43 3.12824 -0.00003 0.00035 0.00178 0.00207 3.13031 D44 3.13370 0.00004 0.00082 0.00201 0.00285 3.13655 D45 -0.00861 0.00007 0.00076 0.00324 0.00405 -0.00456 D46 -0.38730 -0.00078 -0.00952 -0.07829 -0.08712 -0.47442 D47 1.56559 -0.00086 -0.01187 -0.08496 -0.09666 1.46893 Item Value Threshold Converged? Maximum Force 0.019482 0.000450 NO RMS Force 0.002908 0.000300 NO Maximum Displacement 0.100592 0.001800 NO RMS Displacement 0.020751 0.001200 NO Predicted change in Energy=-1.483774D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322719 1.794568 -0.131814 2 6 0 0.771603 0.763300 -0.039876 3 6 0 0.576442 -0.622906 -0.146301 4 6 0 -0.756774 -1.285742 -0.277927 5 1 0 2.231475 2.346079 0.249600 6 1 0 -0.132945 2.496617 -0.976597 7 6 0 2.074739 1.272093 0.153550 8 6 0 1.701303 -1.479717 -0.084403 9 1 0 -0.878601 -2.025578 0.546579 10 6 0 2.982351 -0.964915 0.092408 11 6 0 3.170234 0.416113 0.219070 12 1 0 1.566949 -2.557329 -0.167569 13 1 0 3.836298 -1.637585 0.138276 14 1 0 4.169069 0.820588 0.367872 15 8 0 -1.625535 1.299247 -0.446146 16 16 0 -2.238185 -0.188946 -0.223969 17 8 0 -2.781875 -0.457319 1.108804 18 1 0 -0.424414 2.364559 0.816534 19 1 0 -0.819233 -1.873620 -1.213437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506488 0.000000 3 C 2.579318 1.403917 0.000000 4 C 3.114171 2.567329 1.494704 0.000000 5 H 2.640747 2.172605 3.422097 4.732656 0.000000 6 H 1.114694 2.167957 3.305154 3.896606 2.667714 7 C 2.470267 1.412249 2.434302 3.840072 1.089605 8 C 3.849657 2.428467 1.415369 2.473301 3.876772 9 H 3.919533 3.293167 2.136521 1.114455 5.373282 10 C 4.311440 2.809206 2.441793 3.771092 3.398707 11 C 3.771470 2.437422 2.817946 4.308678 2.146386 12 H 4.744590 3.416937 2.173373 2.651189 4.965787 13 H 5.399078 3.897223 3.425962 4.625292 4.296211 14 H 4.623255 3.422326 3.905768 5.396074 2.468883 15 O 1.428802 2.489692 2.938245 2.732254 4.056654 16 S 2.758955 3.162197 2.848944 1.844032 5.160279 17 O 3.557749 3.928942 3.589011 2.590433 5.807835 18 H 1.111124 2.174379 3.294497 3.825311 2.715787 19 H 3.856428 3.295657 2.156612 1.106654 5.408619 6 7 8 9 10 6 H 0.000000 7 C 2.765964 0.000000 8 C 4.468972 2.787209 0.000000 9 H 4.829732 4.444246 2.711458 0.000000 10 C 4.778080 2.414892 1.391894 4.029668 0.000000 11 C 4.082782 1.391799 2.417443 4.739429 1.399494 12 H 5.393193 3.876266 1.089135 2.602591 2.146330 13 H 5.838617 3.401404 2.152373 4.748423 1.088032 14 H 4.808741 2.153140 3.403796 5.797549 2.161528 15 O 1.985673 3.748653 4.349868 3.549349 5.162275 16 S 3.494386 4.569297 4.147908 2.411521 5.287365 17 O 4.482350 5.243098 4.750571 2.529424 5.875118 18 H 1.821458 2.806919 4.484287 4.421818 4.818279 19 H 4.430130 4.487676 2.789799 1.767561 4.121046 11 12 13 14 15 11 C 0.000000 12 H 3.400202 0.000000 13 H 2.160520 2.467673 0.000000 14 H 1.087848 4.297447 2.491198 0.000000 15 O 4.921569 5.014254 6.228816 5.871046 0.000000 16 S 5.460164 4.482351 6.255328 6.513244 1.624630 17 O 6.081292 4.995142 6.792287 7.106170 2.615438 18 H 4.132179 5.399905 5.884799 4.866748 2.042533 19 H 4.817760 2.693541 4.853535 5.885784 3.362432 16 17 18 19 16 S 0.000000 17 O 1.464209 0.000000 18 H 3.300425 3.688637 0.000000 19 H 2.414663 3.354203 4.715806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349384 1.758111 -0.075932 2 6 0 0.762656 0.743557 -0.016319 3 6 0 0.591855 -0.641528 -0.169123 4 6 0 -0.729421 -1.322720 -0.325155 5 1 0 2.194313 2.340997 0.328288 6 1 0 -0.170834 2.491072 -0.896560 7 6 0 2.056469 1.268236 0.196303 8 6 0 1.731423 -1.480217 -0.133680 9 1 0 -0.839349 -2.091586 0.474076 10 6 0 3.003067 -0.949365 0.062496 11 6 0 3.166656 0.429746 0.235341 12 1 0 1.616004 -2.556640 -0.252868 13 1 0 3.868567 -1.608224 0.087543 14 1 0 4.158091 0.846369 0.399338 15 8 0 -1.642960 1.250922 -0.408944 16 16 0 -2.229819 -0.254276 -0.237485 17 8 0 -2.770412 -0.576262 1.084631 18 1 0 -0.462203 2.294379 0.890652 19 1 0 -0.780436 -1.880148 -1.279804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2376948 0.6919243 0.5640584 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 339.7920260874 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000147 -0.001124 -0.000724 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723618141094E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000294588 -0.005618078 0.002598866 2 6 -0.000904323 0.000669661 -0.000777353 3 6 -0.002988683 -0.001500167 0.001356702 4 6 0.002673013 0.005459579 -0.001014589 5 1 -0.000825606 0.000055806 -0.000005001 6 1 -0.000249332 0.000004641 0.001359453 7 6 -0.002077288 -0.002451315 -0.001156391 8 6 -0.001169449 0.002668644 -0.000038822 9 1 0.000187764 0.000257075 -0.000378755 10 6 -0.001244352 -0.001800243 -0.000214490 11 6 -0.000113168 0.002030204 0.000086810 12 1 -0.000780188 0.000311871 -0.000181902 13 1 0.000656867 -0.000242112 0.000030467 14 1 0.000496208 -0.000071398 0.000094570 15 8 0.005391277 0.010110115 -0.005612567 16 16 -0.000472851 -0.013406007 0.005243975 17 8 0.000976572 0.003324543 -0.000869121 18 1 -0.000078257 -0.001035528 -0.000501767 19 1 0.000816384 0.001232710 -0.000020085 ------------------------------------------------------------------- Cartesian Forces: Max 0.013406007 RMS 0.002994855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007317051 RMS 0.001648141 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 3 4 5 DE= -2.17D-03 DEPred=-1.48D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.4270D+00 7.5469D-01 Trust test= 1.46D+00 RLast= 2.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.01569 0.01632 0.01797 0.01854 Eigenvalues --- 0.02001 0.02011 0.02068 0.02121 0.02222 Eigenvalues --- 0.02367 0.04762 0.06042 0.07087 0.07358 Eigenvalues --- 0.08022 0.11082 0.11946 0.12653 0.12819 Eigenvalues --- 0.15914 0.16000 0.16000 0.16078 0.17441 Eigenvalues --- 0.21235 0.21998 0.22705 0.23163 0.24388 Eigenvalues --- 0.24798 0.30305 0.34680 0.34752 0.34991 Eigenvalues --- 0.35195 0.35796 0.36982 0.37203 0.37220 Eigenvalues --- 0.37279 0.37611 0.39166 0.41822 0.42281 Eigenvalues --- 0.48191 0.51194 0.54863 0.58127 0.74808 Eigenvalues --- 0.94694 RFO step: Lambda=-1.70907097D-03 EMin= 9.63370342D-03 Quartic linear search produced a step of 1.16732. Iteration 1 RMS(Cart)= 0.04318093 RMS(Int)= 0.00403106 Iteration 2 RMS(Cart)= 0.00323193 RMS(Int)= 0.00157262 Iteration 3 RMS(Cart)= 0.00002471 RMS(Int)= 0.00157248 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00157248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84685 -0.00432 -0.00161 -0.00287 -0.00465 2.84220 R2 2.10647 -0.00107 -0.00296 -0.00066 -0.00363 2.10284 R3 2.70005 -0.00375 -0.00384 -0.00901 -0.01404 2.68600 R4 2.09972 -0.00095 -0.01099 0.00051 -0.01048 2.08924 R5 2.65302 -0.00412 0.00146 0.00355 0.00583 2.65885 R6 2.66876 -0.00311 -0.00978 0.00283 -0.00717 2.66160 R7 2.82458 -0.00706 0.00073 -0.00910 -0.00685 2.81773 R8 2.67466 -0.00308 -0.01175 0.00542 -0.00645 2.66821 R9 2.10601 -0.00047 -0.00943 0.00241 -0.00702 2.09899 R10 3.48471 -0.00395 -0.00402 -0.01184 -0.01539 3.46932 R11 2.09127 -0.00068 -0.01339 0.00158 -0.01180 2.07947 R12 2.05905 -0.00006 -0.00479 0.00254 -0.00225 2.05681 R13 2.63012 -0.00040 0.00099 0.00720 0.00830 2.63842 R14 2.63030 -0.00082 0.00154 0.00627 0.00802 2.63831 R15 2.05817 -0.00020 -0.00470 0.00229 -0.00241 2.05575 R16 2.64466 0.00100 -0.01603 0.01453 -0.00117 2.64349 R17 2.05608 0.00067 -0.00208 0.00376 0.00168 2.05776 R18 2.05573 0.00044 -0.00092 0.00274 0.00182 2.05755 R19 3.07011 0.00732 0.07174 0.01695 0.08702 3.15713 R20 2.76695 -0.00176 -0.00783 -0.00137 -0.00920 2.75775 A1 1.93234 -0.00053 -0.02009 0.00472 -0.01340 1.91894 A2 2.02469 0.00173 0.01468 0.00423 0.01312 2.03781 A3 1.94503 -0.00011 -0.02338 0.00330 -0.01978 1.92525 A4 1.77915 -0.00107 -0.00007 -0.00686 -0.00705 1.77210 A5 1.91700 -0.00001 0.01492 -0.00506 0.00904 1.92604 A6 1.85683 -0.00010 0.01834 -0.00179 0.02055 1.87738 A7 2.17768 0.00071 -0.00342 -0.00217 -0.00778 2.16990 A8 2.01752 -0.00092 0.00293 0.00328 0.00790 2.02542 A9 2.08792 0.00021 0.00062 -0.00114 -0.00006 2.08785 A10 2.17551 0.00036 -0.00038 -0.00517 -0.00630 2.16922 A11 2.07594 0.00069 0.00069 0.00161 0.00211 2.07805 A12 2.03117 -0.00106 -0.00075 0.00395 0.00396 2.03512 A13 1.90365 -0.00136 -0.01093 -0.00001 -0.01133 1.89233 A14 2.03781 0.00140 0.00482 0.00211 0.00469 2.04250 A15 1.93945 -0.00022 -0.00034 -0.00639 -0.00517 1.93428 A16 1.86020 -0.00009 -0.00732 0.00154 -0.00549 1.85471 A17 1.84065 0.00054 0.01018 0.00452 0.01450 1.85515 A18 1.87062 -0.00032 0.00427 -0.00112 0.00416 1.87478 A19 2.09429 -0.00125 0.01174 -0.00713 0.00482 2.09912 A20 2.10734 0.00081 -0.00265 0.00318 0.00009 2.10743 A21 2.08154 0.00044 -0.00910 0.00396 -0.00493 2.07662 A22 2.10961 0.00067 -0.00237 0.00159 -0.00101 2.10859 A23 2.09160 -0.00119 0.01217 -0.00579 0.00649 2.09810 A24 2.08194 0.00051 -0.00981 0.00422 -0.00548 2.07646 A25 2.09443 -0.00118 0.00209 -0.00306 -0.00075 2.09369 A26 2.09329 0.00081 -0.01134 0.00358 -0.00788 2.08542 A27 2.09544 0.00037 0.00925 -0.00052 0.00862 2.10406 A28 2.09090 -0.00121 0.00171 -0.00236 -0.00052 2.09038 A29 2.09494 0.00086 -0.01107 0.00345 -0.00768 2.08726 A30 2.09734 0.00035 0.00936 -0.00109 0.00820 2.10554 A31 2.25405 -0.00425 -0.04354 -0.02757 -0.07508 2.17897 A32 1.81098 -0.00080 -0.00793 -0.00295 -0.01788 1.79311 A33 1.78843 0.00281 -0.00689 0.02476 0.01788 1.80631 A34 2.01795 -0.00197 0.00432 -0.02701 -0.02001 1.99794 D1 -2.09769 -0.00077 -0.03698 -0.03216 -0.06968 -2.16737 D2 1.03175 -0.00081 -0.02708 -0.03487 -0.06242 0.96934 D3 -0.08179 -0.00141 -0.04181 -0.03485 -0.08001 -0.16180 D4 3.04765 -0.00145 -0.03191 -0.03756 -0.07275 2.97491 D5 2.04629 -0.00031 -0.02473 -0.03132 -0.05853 1.98777 D6 -1.10745 -0.00035 -0.01484 -0.03402 -0.05127 -1.15871 D7 0.41337 0.00167 0.10148 0.08156 0.18103 0.59439 D8 2.51402 0.00119 0.08453 0.08489 0.16650 2.68053 D9 -1.76084 0.00069 0.10758 0.07572 0.18118 -1.57966 D10 -0.07280 -0.00058 -0.00358 -0.00031 -0.00612 -0.07892 D11 3.10624 -0.00024 0.01495 -0.01319 0.00089 3.10714 D12 3.08140 -0.00053 -0.01387 0.00247 -0.01367 3.06773 D13 -0.02274 -0.00019 0.00466 -0.01041 -0.00666 -0.02940 D14 0.02502 0.00013 -0.01469 0.00959 -0.00492 0.02010 D15 -3.11257 0.00018 -0.00972 0.00703 -0.00199 -3.11456 D16 -3.12805 0.00010 -0.00539 0.00702 0.00191 -3.12614 D17 0.01754 0.00015 -0.00042 0.00446 0.00485 0.02239 D18 -2.15501 0.00026 0.00340 -0.01273 -0.00830 -2.16331 D19 -0.04613 0.00005 -0.01161 -0.00922 -0.02122 -0.06736 D20 2.10629 0.00055 -0.00226 -0.01457 -0.01623 2.09006 D21 0.95000 -0.00003 -0.01468 -0.00019 -0.01519 0.93482 D22 3.05888 -0.00024 -0.02970 0.00332 -0.02811 3.03077 D23 -1.07188 0.00025 -0.02034 -0.00203 -0.02311 -1.09500 D24 0.01113 0.00009 -0.00620 0.00939 0.00357 0.01471 D25 -3.13927 0.00004 -0.00813 0.01121 0.00296 -3.13631 D26 -3.09607 0.00038 0.01081 -0.00224 0.01027 -3.08580 D27 0.03671 0.00032 0.00888 -0.00042 0.00966 0.04637 D28 0.26224 0.00105 0.05560 0.04347 0.10109 0.36334 D29 -1.84385 0.00238 0.05695 0.06421 0.12313 -1.72072 D30 2.39394 0.00015 0.03880 0.04607 0.08518 2.47912 D31 0.28785 0.00148 0.04015 0.06682 0.10721 0.39506 D32 -1.92520 0.00058 0.04899 0.05142 0.10106 -1.82413 D33 2.25190 0.00191 0.05035 0.07217 0.12309 2.37499 D34 -0.00010 -0.00001 -0.00250 0.00281 0.00013 0.00003 D35 3.14101 -0.00002 -0.00391 0.00184 -0.00232 3.13869 D36 -3.13772 0.00004 0.00243 0.00029 0.00300 -3.13472 D37 0.00339 0.00003 0.00103 -0.00067 0.00056 0.00395 D38 0.00623 0.00004 0.00334 -0.00220 0.00139 0.00762 D39 3.14111 -0.00002 0.00109 -0.00063 0.00033 3.14144 D40 -3.12661 0.00011 0.00517 -0.00396 0.00194 -3.12466 D41 0.00827 0.00004 0.00292 -0.00239 0.00088 0.00916 D42 -0.01176 -0.00007 0.00102 -0.00392 -0.00326 -0.01503 D43 3.13031 -0.00006 0.00241 -0.00296 -0.00078 3.12953 D44 3.13655 -0.00001 0.00333 -0.00551 -0.00213 3.13442 D45 -0.00456 0.00000 0.00473 -0.00455 0.00035 -0.00421 D46 -0.47442 -0.00118 -0.10170 -0.08128 -0.17939 -0.65380 D47 1.46893 0.00081 -0.11283 -0.06560 -0.17751 1.29142 Item Value Threshold Converged? Maximum Force 0.007317 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.215639 0.001800 NO RMS Displacement 0.044517 0.001200 NO Predicted change in Energy=-1.612980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.340880 1.775778 -0.145406 2 6 0 0.763182 0.758972 -0.049178 3 6 0 0.573427 -0.630938 -0.157792 4 6 0 -0.758180 -1.289393 -0.286514 5 1 0 2.215859 2.343088 0.257758 6 1 0 -0.108112 2.514429 -0.944458 7 6 0 2.058960 1.270687 0.157840 8 6 0 1.696820 -1.483761 -0.092192 9 1 0 -0.863538 -2.031457 0.533232 10 6 0 2.979076 -0.964305 0.095374 11 6 0 3.160765 0.416178 0.229922 12 1 0 1.572156 -2.560960 -0.178984 13 1 0 3.830192 -1.641871 0.142846 14 1 0 4.154464 0.832281 0.387812 15 8 0 -1.614467 1.300202 -0.560257 16 16 0 -2.237213 -0.205831 -0.192529 17 8 0 -2.681587 -0.355296 1.189448 18 1 0 -0.475965 2.288502 0.824734 19 1 0 -0.824777 -1.856797 -1.227000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504030 0.000000 3 C 2.574566 1.407001 0.000000 4 C 3.096663 2.562552 1.491077 0.000000 5 H 2.649773 2.171153 3.422732 4.726104 0.000000 6 H 1.112776 2.154602 3.313106 3.914657 2.622122 7 C 2.471093 1.408456 2.433640 3.832458 1.088415 8 C 3.844430 2.429688 1.411957 2.470337 3.877711 9 H 3.902404 3.282059 2.122225 1.110739 5.356792 10 C 4.311396 2.810830 2.441797 3.770756 3.398194 11 C 3.775036 2.437993 2.817994 4.305091 2.146300 12 H 4.740056 3.419538 2.173222 2.656861 4.965359 13 H 5.400116 3.899676 3.423286 4.621877 4.301067 14 H 4.624134 3.420106 3.906727 5.393541 2.461227 15 O 1.421372 2.491455 2.945872 2.741198 4.053167 16 S 2.743187 3.154959 2.842819 1.835886 5.150689 17 O 3.435436 3.826515 3.533575 2.598171 5.668712 18 H 1.105579 2.153757 3.254184 3.757107 2.751428 19 H 3.820942 3.278891 2.144973 1.100408 5.393423 6 7 8 9 10 6 H 0.000000 7 C 2.730962 0.000000 8 C 4.468743 2.789380 0.000000 9 H 4.839351 4.425614 2.691944 0.000000 10 C 4.765876 2.417789 1.396136 4.012009 0.000000 11 C 4.058003 1.396194 2.420054 4.719950 1.398874 12 H 5.400817 3.877105 1.087857 2.592341 2.145694 13 H 5.828148 3.408883 2.152096 4.726022 1.088921 14 H 4.772223 2.153189 3.410933 5.779488 2.166744 15 O 1.972577 3.743073 4.351340 3.586023 5.163185 16 S 3.535291 4.556310 4.137607 2.397212 5.279000 17 O 4.405865 5.116719 4.699626 2.558405 5.797499 18 H 1.821098 2.811857 4.448788 4.347095 4.801044 19 H 4.438587 4.473798 2.790232 1.769301 4.124865 11 12 13 14 15 11 C 0.000000 12 H 3.399152 0.000000 13 H 2.165937 2.459070 0.000000 14 H 1.088810 4.301588 2.507307 0.000000 15 O 4.920236 5.020808 6.228520 5.865010 0.000000 16 S 5.450094 4.478628 6.244045 6.501384 1.670680 17 O 5.970673 4.983160 6.719666 6.984593 2.634556 18 H 4.133425 5.359061 5.869906 4.873638 2.047223 19 H 4.813895 2.709146 4.857099 5.884861 3.321867 16 17 18 19 16 S 0.000000 17 O 1.459338 0.000000 18 H 3.218465 3.462290 0.000000 19 H 2.406407 3.397274 4.638403 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388742 1.733233 -0.082129 2 6 0 0.742065 0.743405 -0.021955 3 6 0 0.589954 -0.645845 -0.184742 4 6 0 -0.723219 -1.334260 -0.342776 5 1 0 2.151032 2.352801 0.350278 6 1 0 -0.174360 2.508219 -0.851354 7 6 0 2.023212 1.281251 0.208542 8 6 0 1.735736 -1.470170 -0.148780 9 1 0 -0.810186 -2.110042 0.447376 10 6 0 3.003197 -0.924201 0.062538 11 6 0 3.147448 0.454414 0.250852 12 1 0 1.640243 -2.546157 -0.277489 13 1 0 3.872126 -1.580054 0.086342 14 1 0 4.129293 0.890564 0.427662 15 8 0 -1.648275 1.240122 -0.518840 16 16 0 -2.231026 -0.295152 -0.211421 17 8 0 -2.673911 -0.509829 1.162418 18 1 0 -0.539450 2.204233 0.906684 19 1 0 -0.772707 -1.866428 -1.304673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2134809 0.6984217 0.5725776 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2607519432 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005858 -0.001903 -0.003751 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.745661812742E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-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 0.002075416 -0.002650680 0.000917034 2 6 -0.000423718 -0.004095315 -0.001198600 3 6 -0.000096471 0.001778777 0.002038724 4 6 0.001328751 0.006014318 0.000857570 5 1 -0.000977407 0.000657780 0.000075635 6 1 -0.000338371 0.002212827 0.000586841 7 6 0.000900235 -0.004057301 -0.001274442 8 6 0.001891360 0.003757812 0.000285122 9 1 -0.000417009 -0.002325551 0.000719477 10 6 -0.002609849 -0.001189244 -0.000305047 11 6 -0.001697668 0.001877071 -0.000243132 12 1 -0.001157433 -0.000177095 -0.000265458 13 1 0.000554537 0.000753600 0.000097498 14 1 0.000101465 -0.000966980 0.000049118 15 8 -0.001034510 -0.005718027 -0.001625307 16 16 0.003482882 0.000377391 -0.002401893 17 8 -0.000242615 0.003213826 0.002766012 18 1 -0.001423074 0.001495410 0.001748997 19 1 0.000083481 -0.000958619 -0.002828148 ------------------------------------------------------------------- Cartesian Forces: Max 0.006014318 RMS 0.002021290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005343144 RMS 0.001327217 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= -2.20D-03 DEPred=-1.61D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-01 DXNew= 1.4270D+00 1.5693D+00 Trust test= 1.37D+00 RLast= 5.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.01573 0.01640 0.01803 0.01852 Eigenvalues --- 0.02000 0.02014 0.02062 0.02119 0.02226 Eigenvalues --- 0.02365 0.04849 0.06027 0.07257 0.07463 Eigenvalues --- 0.08105 0.11089 0.11950 0.12688 0.12888 Eigenvalues --- 0.15999 0.16000 0.16014 0.16052 0.16747 Eigenvalues --- 0.21986 0.22077 0.22658 0.23183 0.24356 Eigenvalues --- 0.24771 0.30080 0.34709 0.34750 0.35000 Eigenvalues --- 0.35219 0.35801 0.37112 0.37215 0.37234 Eigenvalues --- 0.37381 0.38346 0.39583 0.41743 0.44008 Eigenvalues --- 0.48147 0.51217 0.58115 0.60814 0.72446 Eigenvalues --- 0.95355 RFO step: Lambda=-1.36288194D-03 EMin= 5.07747462D-03 Quartic linear search produced a step of 0.62390. Iteration 1 RMS(Cart)= 0.04848676 RMS(Int)= 0.00417762 Iteration 2 RMS(Cart)= 0.00346231 RMS(Int)= 0.00179402 Iteration 3 RMS(Cart)= 0.00002291 RMS(Int)= 0.00179391 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00179391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84220 -0.00053 -0.00290 -0.00061 -0.00385 2.83836 R2 2.10284 0.00098 -0.00226 0.00328 0.00102 2.10386 R3 2.68600 0.00006 -0.00876 0.00381 -0.00651 2.67949 R4 2.08924 0.00240 -0.00654 0.00672 0.00019 2.08943 R5 2.65885 -0.00504 0.00364 -0.00284 0.00175 2.66060 R6 2.66160 -0.00207 -0.00447 -0.00017 -0.00495 2.65665 R7 2.81773 -0.00266 -0.00428 -0.00247 -0.00477 2.81296 R8 2.66821 -0.00234 -0.00402 -0.00083 -0.00500 2.66321 R9 2.09899 0.00212 -0.00438 0.00500 0.00062 2.09961 R10 3.46932 -0.00207 -0.00960 -0.00764 -0.01658 3.45274 R11 2.07947 0.00291 -0.00736 0.00773 0.00036 2.07983 R12 2.05681 0.00051 -0.00140 0.00172 0.00031 2.05712 R13 2.63842 -0.00246 0.00518 -0.00570 -0.00037 2.63806 R14 2.63831 -0.00266 0.00500 -0.00555 -0.00025 2.63807 R15 2.05575 0.00033 -0.00151 0.00118 -0.00032 2.05543 R16 2.64349 -0.00122 -0.00073 -0.00651 -0.00678 2.63671 R17 2.05776 -0.00003 0.00105 -0.00162 -0.00057 2.05719 R18 2.05755 -0.00027 0.00113 -0.00207 -0.00094 2.05661 R19 3.15713 -0.00534 0.05429 0.00243 0.05472 3.21185 R20 2.75775 0.00236 -0.00574 0.00221 -0.00353 2.75422 A1 1.91894 0.00079 -0.00836 0.00755 0.00184 1.92078 A2 2.03781 -0.00134 0.00818 -0.01148 -0.01107 2.02674 A3 1.92525 0.00190 -0.01234 0.00794 -0.00356 1.92169 A4 1.77210 -0.00002 -0.00440 0.00380 0.00014 1.77223 A5 1.92604 -0.00127 0.00564 -0.01072 -0.00566 1.92038 A6 1.87738 -0.00032 0.01282 0.00168 0.01858 1.89596 A7 2.16990 0.00071 -0.00485 -0.00007 -0.00806 2.16184 A8 2.02542 -0.00058 0.00493 0.00172 0.00910 2.03452 A9 2.08785 -0.00013 -0.00004 -0.00166 -0.00103 2.08683 A10 2.16922 0.00007 -0.00393 -0.00051 -0.00541 2.16381 A11 2.07805 0.00019 0.00132 -0.00192 -0.00088 2.07717 A12 2.03512 -0.00026 0.00247 0.00280 0.00645 2.04157 A13 1.89233 -0.00031 -0.00707 0.00667 -0.00034 1.89199 A14 2.04250 -0.00012 0.00293 -0.00187 -0.00159 2.04091 A15 1.93428 0.00043 -0.00323 -0.00378 -0.00564 1.92864 A16 1.85471 0.00064 -0.00343 0.00587 0.00289 1.85760 A17 1.85515 -0.00022 0.00905 -0.00277 0.00603 1.86118 A18 1.87478 -0.00041 0.00260 -0.00389 -0.00020 1.87459 A19 2.09912 -0.00143 0.00301 -0.00457 -0.00125 2.09787 A20 2.10743 0.00070 0.00006 0.00159 0.00103 2.10846 A21 2.07662 0.00073 -0.00307 0.00299 0.00022 2.07684 A22 2.10859 0.00067 -0.00063 0.00162 0.00068 2.10927 A23 2.09810 -0.00152 0.00405 -0.00526 -0.00105 2.09704 A24 2.07646 0.00084 -0.00342 0.00364 0.00037 2.07684 A25 2.09369 -0.00070 -0.00047 0.00039 0.00023 2.09391 A26 2.08542 0.00132 -0.00491 0.00547 0.00040 2.08582 A27 2.10406 -0.00062 0.00538 -0.00585 -0.00063 2.10343 A28 2.09038 -0.00074 -0.00033 -0.00013 -0.00030 2.09008 A29 2.08726 0.00133 -0.00479 0.00548 0.00061 2.08787 A30 2.10554 -0.00059 0.00512 -0.00535 -0.00031 2.10523 A31 2.17897 -0.00023 -0.04684 -0.01451 -0.06750 2.11146 A32 1.79311 0.00013 -0.01115 -0.00832 -0.02814 1.76497 A33 1.80631 0.00285 0.01116 0.01620 0.02704 1.83335 A34 1.99794 -0.00267 -0.01249 -0.03009 -0.03963 1.95830 D1 -2.16737 -0.00046 -0.04347 -0.03766 -0.08145 -2.24881 D2 0.96934 -0.00049 -0.03894 -0.03871 -0.07790 0.89144 D3 -0.16180 -0.00077 -0.04992 -0.03458 -0.08693 -0.24873 D4 2.97491 -0.00080 -0.04539 -0.03563 -0.08338 2.89152 D5 1.98777 -0.00064 -0.03651 -0.03445 -0.07324 1.91453 D6 -1.15871 -0.00068 -0.03199 -0.03550 -0.06969 -1.22841 D7 0.59439 0.00164 0.11294 0.06860 0.17882 0.77321 D8 2.68053 0.00190 0.10388 0.07459 0.17547 2.85600 D9 -1.57966 0.00035 0.11304 0.06498 0.17636 -1.40329 D10 -0.07892 -0.00005 -0.00382 0.00418 -0.00134 -0.08025 D11 3.10714 -0.00005 0.00056 -0.00604 -0.00615 3.10098 D12 3.06773 -0.00002 -0.00853 0.00526 -0.00501 3.06272 D13 -0.02940 -0.00001 -0.00415 -0.00495 -0.00983 -0.03923 D14 0.02010 0.00012 -0.00307 0.00539 0.00246 0.02256 D15 -3.11456 0.00003 -0.00124 0.00276 0.00205 -3.11251 D16 -3.12614 0.00009 0.00119 0.00439 0.00582 -3.12031 D17 0.02239 0.00000 0.00302 0.00176 0.00542 0.02781 D18 -2.16331 0.00002 -0.00518 -0.01704 -0.02140 -2.18471 D19 -0.06736 0.00053 -0.01324 -0.00539 -0.01896 -0.08631 D20 2.09006 0.00023 -0.01012 -0.01551 -0.02533 2.06474 D21 0.93482 0.00002 -0.00948 -0.00716 -0.01684 0.91798 D22 3.03077 0.00053 -0.01754 0.00449 -0.01439 3.01638 D23 -1.09500 0.00024 -0.01442 -0.00563 -0.02076 -1.11576 D24 0.01471 0.00003 0.00223 0.00507 0.00760 0.02231 D25 -3.13631 0.00007 0.00184 0.00559 0.00735 -3.12896 D26 -3.08580 0.00003 0.00641 -0.00430 0.00341 -3.08240 D27 0.04637 0.00007 0.00602 -0.00378 0.00315 0.04952 D28 0.36334 0.00035 0.06307 0.02964 0.09364 0.45698 D29 -1.72072 0.00211 0.07682 0.05974 0.13831 -1.58242 D30 2.47912 0.00035 0.05314 0.04161 0.09440 2.57352 D31 0.39506 0.00211 0.06689 0.07171 0.13906 0.53412 D32 -1.82413 0.00021 0.06305 0.03943 0.10257 -1.72156 D33 2.37499 0.00197 0.07680 0.06954 0.14723 2.52223 D34 0.00003 0.00002 0.00008 0.00156 0.00150 0.00153 D35 3.13869 0.00007 -0.00145 0.00293 0.00126 3.13996 D36 -3.13472 -0.00006 0.00187 -0.00100 0.00111 -3.13361 D37 0.00395 -0.00001 0.00035 0.00037 0.00087 0.00482 D38 0.00762 -0.00001 0.00087 -0.00178 -0.00073 0.00689 D39 3.14144 -0.00001 0.00021 -0.00100 -0.00091 3.14053 D40 -3.12466 -0.00004 0.00121 -0.00225 -0.00047 -3.12514 D41 0.00916 -0.00003 0.00055 -0.00148 -0.00066 0.00850 D42 -0.01503 0.00000 -0.00203 -0.00156 -0.00387 -0.01890 D43 3.12953 -0.00006 -0.00049 -0.00296 -0.00363 3.12589 D44 3.13442 -0.00001 -0.00133 -0.00239 -0.00369 3.13073 D45 -0.00421 -0.00007 0.00022 -0.00380 -0.00346 -0.00767 D46 -0.65380 -0.00137 -0.11192 -0.06391 -0.17210 -0.82590 D47 1.29142 0.00094 -0.11075 -0.06234 -0.17185 1.11957 Item Value Threshold Converged? Maximum Force 0.005343 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.273103 0.001800 NO RMS Displacement 0.049646 0.001200 NO Predicted change in Energy=-9.811318D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358720 1.753427 -0.154100 2 6 0 0.755340 0.751208 -0.052048 3 6 0 0.570876 -0.640484 -0.158964 4 6 0 -0.759420 -1.295863 -0.287725 5 1 0 2.197894 2.338422 0.265360 6 1 0 -0.096255 2.541823 -0.895057 7 6 0 2.046216 1.265491 0.161334 8 6 0 1.696676 -1.485983 -0.096799 9 1 0 -0.857177 -2.052761 0.519752 10 6 0 2.976173 -0.961527 0.094675 11 6 0 3.151178 0.415562 0.235455 12 1 0 1.576768 -2.563085 -0.189167 13 1 0 3.830367 -1.634849 0.140273 14 1 0 4.142102 0.834504 0.399720 15 8 0 -1.586176 1.271574 -0.675335 16 16 0 -2.228898 -0.216962 -0.165500 17 8 0 -2.576995 -0.210776 1.249776 18 1 0 -0.549968 2.211052 0.834094 19 1 0 -0.829797 -1.841264 -1.241089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501994 0.000000 3 C 2.568069 1.407929 0.000000 4 C 3.078406 2.557448 1.488553 0.000000 5 H 2.656020 2.168169 3.420689 4.718012 0.000000 6 H 1.113316 2.154571 3.333762 3.941633 2.578965 7 C 2.474126 1.405838 2.431452 3.825412 1.088581 8 C 3.836888 2.427579 1.409312 2.470831 3.874074 9 H 3.897384 3.284724 2.120028 1.111068 5.355433 10 C 4.307479 2.808396 2.439847 3.769969 3.394778 11 C 3.776377 2.436259 2.815805 4.300636 2.146400 12 H 4.730711 3.417322 2.170053 2.659575 4.961569 13 H 5.395880 3.896928 3.420904 4.622146 4.297382 14 H 4.626936 3.417776 3.904020 5.388503 2.461659 15 O 1.417927 2.478299 2.928391 2.724977 4.042556 16 S 2.716639 3.139411 2.831633 1.827110 5.129533 17 O 3.278674 3.704674 3.475383 2.616276 5.501549 18 H 1.105678 2.149469 3.220824 3.687926 2.808991 19 H 3.784873 3.263034 2.138867 1.100599 5.376437 6 7 8 9 10 6 H 0.000000 7 C 2.708351 0.000000 8 C 4.480517 2.785573 0.000000 9 H 4.867328 4.423680 2.687664 0.000000 10 C 4.763700 2.414306 1.396004 4.008248 0.000000 11 C 4.042878 1.395999 2.416990 4.715968 1.395286 12 H 5.418244 3.873142 1.087686 2.585940 2.145667 13 H 5.825362 3.405232 2.151976 4.721411 1.088618 14 H 4.749216 2.152979 3.407535 5.774382 2.162908 15 O 1.970197 3.727509 4.326192 3.607059 5.137576 16 S 3.562487 4.536638 4.126168 2.391934 5.264487 17 O 4.281493 4.973746 4.658721 2.623665 5.721499 18 H 1.818028 2.843741 4.425159 4.286407 4.800590 19 H 4.457496 4.459839 2.796192 1.773709 4.128390 11 12 13 14 15 11 C 0.000000 12 H 3.395793 0.000000 13 H 2.162069 2.459443 0.000000 14 H 1.088313 4.297829 2.502437 0.000000 15 O 4.899472 4.994516 6.200923 5.844651 0.000000 16 S 5.431949 4.470788 6.230456 6.481874 1.699636 17 O 5.850907 4.985746 6.656821 6.852844 2.623955 18 H 4.156998 5.325641 5.870236 4.909082 2.057844 19 H 4.808493 2.723806 4.864966 5.879776 3.252991 16 17 18 19 16 S 0.000000 17 O 1.457470 0.000000 18 H 3.116608 3.185416 0.000000 19 H 2.398486 3.451899 4.561354 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434717 1.700946 -0.094972 2 6 0 0.717057 0.739321 -0.026544 3 6 0 0.586607 -0.653580 -0.184893 4 6 0 -0.717212 -1.354554 -0.341347 5 1 0 2.096810 2.368207 0.352884 6 1 0 -0.201831 2.525540 -0.805803 7 6 0 1.986813 1.294773 0.209193 8 6 0 1.744119 -1.456790 -0.150551 9 1 0 -0.786823 -2.143793 0.437581 10 6 0 3.002142 -0.890814 0.063634 11 6 0 3.123656 0.485897 0.255261 12 1 0 1.666012 -2.533595 -0.282654 13 1 0 3.881627 -1.531947 0.086956 14 1 0 4.097434 0.936390 0.437572 15 8 0 -1.641915 1.191623 -0.636987 16 16 0 -2.227417 -0.338283 -0.183848 17 8 0 -2.577502 -0.397479 1.229713 18 1 0 -0.644891 2.114272 0.908777 19 1 0 -0.765128 -1.866891 -1.314247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2084905 0.7063918 0.5834749 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 341.0999343163 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011158 -0.001831 -0.004089 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760574340757E-01 A.U. after 18 cycles NFock= 17 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 0.002797892 0.000875258 0.000406045 2 6 0.000238578 -0.005500529 -0.001349529 3 6 0.001258155 0.003506670 0.002031836 4 6 -0.000076171 0.003169836 0.001604183 5 1 -0.000823267 0.000715847 0.000021945 6 1 -0.000576513 0.002117320 0.000613839 7 6 0.000950384 -0.002022998 -0.001097304 8 6 0.001445719 0.001864916 0.000269036 9 1 -0.000377470 -0.002516071 0.000325004 10 6 -0.001764934 -0.003399353 -0.000427952 11 6 -0.000512959 0.003619809 0.000134367 12 1 -0.000985322 -0.000409166 -0.000200109 13 1 0.000664367 0.000387077 0.000090495 14 1 0.000416432 -0.000612984 0.000065527 15 8 -0.004502892 -0.011639129 0.001247219 16 16 0.004551001 0.007430406 -0.007021028 17 8 -0.000579452 0.002436226 0.004525449 18 1 -0.001994305 0.001496705 0.001873371 19 1 -0.000129244 -0.001519842 -0.003112395 ------------------------------------------------------------------- Cartesian Forces: Max 0.011639129 RMS 0.002834340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010476175 RMS 0.001524844 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.49D-03 DEPred=-9.81D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.42D-01 DXNew= 2.4000D+00 1.6254D+00 Trust test= 1.52D+00 RLast= 5.42D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00291 0.01582 0.01650 0.01813 0.01854 Eigenvalues --- 0.02001 0.02033 0.02063 0.02117 0.02238 Eigenvalues --- 0.02365 0.04926 0.06114 0.07260 0.07665 Eigenvalues --- 0.08183 0.11068 0.11915 0.12521 0.12813 Eigenvalues --- 0.15839 0.16000 0.16000 0.16044 0.16147 Eigenvalues --- 0.20811 0.21998 0.22384 0.23082 0.24296 Eigenvalues --- 0.24730 0.30006 0.34704 0.34745 0.34990 Eigenvalues --- 0.35216 0.35794 0.37127 0.37232 0.37252 Eigenvalues --- 0.37454 0.38361 0.39222 0.41693 0.44016 Eigenvalues --- 0.48051 0.51210 0.58360 0.61429 0.72765 Eigenvalues --- 0.95792 RFO step: Lambda=-9.90496040D-04 EMin= 2.91139928D-03 Quartic linear search produced a step of 0.83909. Iteration 1 RMS(Cart)= 0.05533403 RMS(Int)= 0.00465655 Iteration 2 RMS(Cart)= 0.00406883 RMS(Int)= 0.00204260 Iteration 3 RMS(Cart)= 0.00002506 RMS(Int)= 0.00204249 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00204249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83836 0.00207 -0.00323 0.00283 -0.00100 2.83736 R2 2.10386 0.00095 0.00086 0.00072 0.00157 2.10544 R3 2.67949 0.00203 -0.00546 0.00720 -0.00022 2.67927 R4 2.08943 0.00264 0.00016 0.00567 0.00583 2.09526 R5 2.66060 -0.00357 0.00147 -0.00388 -0.00143 2.65917 R6 2.65665 -0.00049 -0.00415 0.00188 -0.00266 2.65399 R7 2.81296 0.00047 -0.00400 0.00103 -0.00065 2.81230 R8 2.66321 -0.00063 -0.00419 0.00173 -0.00264 2.66058 R9 2.09961 0.00198 0.00052 0.00277 0.00329 2.10290 R10 3.45274 -0.00018 -0.01392 -0.00145 -0.01454 3.43820 R11 2.07983 0.00346 0.00030 0.00855 0.00885 2.08868 R12 2.05712 0.00059 0.00026 0.00165 0.00192 2.05904 R13 2.63806 -0.00083 -0.00031 -0.00149 -0.00162 2.63643 R14 2.63807 -0.00116 -0.00021 -0.00219 -0.00202 2.63605 R15 2.05543 0.00053 -0.00027 0.00162 0.00134 2.05677 R16 2.63671 0.00209 -0.00569 0.01132 0.00620 2.64291 R17 2.05719 0.00029 -0.00048 0.00109 0.00061 2.05780 R18 2.05661 0.00015 -0.00079 0.00083 0.00004 2.05666 R19 3.21185 -0.01048 0.04591 -0.01722 0.02669 3.23853 R20 2.75422 0.00454 -0.00296 0.00576 0.00280 2.75702 A1 1.92078 0.00117 0.00154 0.01180 0.01657 1.93735 A2 2.02674 -0.00195 -0.00929 -0.01339 -0.03182 1.99492 A3 1.92169 0.00228 -0.00299 0.01217 0.01031 1.93200 A4 1.77223 0.00035 0.00011 0.00268 0.00491 1.77714 A5 1.92038 -0.00132 -0.00475 -0.00946 -0.01483 1.90555 A6 1.89596 -0.00079 0.01559 -0.00522 0.01413 1.91008 A7 2.16184 0.00033 -0.00677 0.00038 -0.01062 2.15122 A8 2.03452 -0.00053 0.00764 -0.00094 0.00997 2.04449 A9 2.08683 0.00021 -0.00086 0.00057 0.00065 2.08748 A10 2.16381 -0.00018 -0.00454 0.00098 -0.00492 2.15889 A11 2.07717 0.00058 -0.00074 0.00119 0.00009 2.07725 A12 2.04157 -0.00039 0.00541 -0.00182 0.00521 2.04678 A13 1.89199 0.00020 -0.00028 0.00727 0.00759 1.89958 A14 2.04091 -0.00097 -0.00134 -0.00486 -0.00908 2.03183 A15 1.92864 0.00058 -0.00473 -0.00257 -0.00636 1.92228 A16 1.85760 0.00103 0.00243 0.00830 0.01147 1.86907 A17 1.86118 -0.00059 0.00506 -0.00724 -0.00244 1.85874 A18 1.87459 -0.00024 -0.00017 -0.00100 -0.00030 1.87429 A19 2.09787 -0.00112 -0.00105 -0.00573 -0.00638 2.09149 A20 2.10846 0.00036 0.00086 0.00088 0.00094 2.10940 A21 2.07684 0.00076 0.00019 0.00487 0.00545 2.08229 A22 2.10927 0.00034 0.00057 0.00084 0.00102 2.11029 A23 2.09704 -0.00114 -0.00088 -0.00577 -0.00646 2.09058 A24 2.07684 0.00080 0.00031 0.00495 0.00545 2.08228 A25 2.09391 -0.00076 0.00019 -0.00169 -0.00113 2.09278 A26 2.08582 0.00112 0.00034 0.00476 0.00491 2.09073 A27 2.10343 -0.00036 -0.00053 -0.00305 -0.00377 2.09966 A28 2.09008 -0.00072 -0.00025 -0.00165 -0.00173 2.08835 A29 2.08787 0.00111 0.00051 0.00483 0.00526 2.09312 A30 2.10523 -0.00039 -0.00026 -0.00318 -0.00353 2.10171 A31 2.11146 0.00109 -0.05664 -0.00415 -0.07000 2.04146 A32 1.76497 0.00111 -0.02361 -0.00343 -0.03686 1.72811 A33 1.83335 0.00177 0.02269 0.01034 0.03202 1.86537 A34 1.95830 -0.00199 -0.03325 -0.01878 -0.04897 1.90933 D1 -2.24881 -0.00019 -0.06834 -0.02824 -0.09628 -2.34509 D2 0.89144 -0.00013 -0.06536 -0.02908 -0.09401 0.79743 D3 -0.24873 -0.00014 -0.07294 -0.02486 -0.09857 -0.34730 D4 2.89152 -0.00008 -0.06997 -0.02570 -0.09630 2.79522 D5 1.91453 -0.00080 -0.06146 -0.03206 -0.09551 1.81902 D6 -1.22841 -0.00074 -0.05848 -0.03290 -0.09324 -1.32165 D7 0.77321 0.00124 0.15005 0.03696 0.18352 0.95674 D8 2.85600 0.00192 0.14724 0.04641 0.19083 3.04684 D9 -1.40329 0.00029 0.14798 0.03499 0.18204 -1.22125 D10 -0.08025 0.00048 -0.00112 0.01366 0.01189 -0.06836 D11 3.10098 0.00028 -0.00516 0.00291 -0.00246 3.09852 D12 3.06272 0.00042 -0.00421 0.01453 0.00957 3.07228 D13 -0.03923 0.00022 -0.00825 0.00377 -0.00478 -0.04402 D14 0.02256 -0.00006 0.00206 -0.00117 0.00087 0.02342 D15 -3.11251 -0.00023 0.00172 -0.00306 -0.00121 -3.11371 D16 -3.12031 -0.00001 0.00489 -0.00198 0.00304 -3.11728 D17 0.02781 -0.00018 0.00455 -0.00387 0.00096 0.02877 D18 -2.18471 -0.00020 -0.01796 -0.02056 -0.03801 -2.22272 D19 -0.08631 0.00066 -0.01591 -0.00729 -0.02324 -0.10955 D20 2.06474 0.00007 -0.02125 -0.01464 -0.03592 2.02882 D21 0.91798 0.00002 -0.01413 -0.00994 -0.02399 0.89399 D22 3.01638 0.00087 -0.01207 0.00332 -0.00922 3.00716 D23 -1.11576 0.00028 -0.01742 -0.00403 -0.02190 -1.13766 D24 0.02231 -0.00012 0.00638 -0.00095 0.00554 0.02785 D25 -3.12896 0.00002 0.00617 0.00049 0.00663 -3.12233 D26 -3.08240 -0.00031 0.00286 -0.01102 -0.00767 -3.09007 D27 0.04952 -0.00016 0.00265 -0.00957 -0.00658 0.04294 D28 0.45698 0.00014 0.07858 0.01406 0.09208 0.54906 D29 -1.58242 0.00124 0.11605 0.03232 0.14969 -1.43273 D30 2.57352 0.00057 0.07921 0.02674 0.10484 2.67836 D31 0.53412 0.00167 0.11669 0.04500 0.16244 0.69657 D32 -1.72156 0.00027 0.08607 0.02191 0.10736 -1.61420 D33 2.52223 0.00138 0.12354 0.04017 0.16497 2.68720 D34 0.00153 0.00002 0.00126 0.00101 0.00219 0.00372 D35 3.13996 0.00011 0.00106 0.00155 0.00252 -3.14070 D36 -3.13361 -0.00014 0.00093 -0.00082 0.00017 -3.13344 D37 0.00482 -0.00006 0.00073 -0.00027 0.00050 0.00532 D38 0.00689 -0.00003 -0.00061 -0.00190 -0.00244 0.00445 D39 3.14053 0.00005 -0.00076 0.00048 -0.00033 3.14020 D40 -3.12514 -0.00016 -0.00040 -0.00327 -0.00346 -3.12860 D41 0.00850 -0.00008 -0.00055 -0.00090 -0.00135 0.00715 D42 -0.01890 0.00010 -0.00325 0.00191 -0.00145 -0.02035 D43 3.12589 0.00001 -0.00305 0.00134 -0.00180 3.12409 D44 3.13073 0.00001 -0.00310 -0.00053 -0.00361 3.12712 D45 -0.00767 -0.00008 -0.00290 -0.00110 -0.00396 -0.01163 D46 -0.82590 -0.00136 -0.14440 -0.03229 -0.17324 -0.99914 D47 1.11957 0.00050 -0.14419 -0.02923 -0.17159 0.94798 Item Value Threshold Converged? Maximum Force 0.010476 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.331016 0.001800 NO RMS Displacement 0.056693 0.001200 NO Predicted change in Energy=-9.615717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378134 1.727742 -0.153035 2 6 0 0.749738 0.742031 -0.049699 3 6 0 0.569760 -0.649914 -0.150813 4 6 0 -0.760760 -1.302679 -0.286366 5 1 0 2.178198 2.337402 0.260924 6 1 0 -0.106109 2.577252 -0.820614 7 6 0 2.037635 1.261697 0.159336 8 6 0 1.697814 -1.490388 -0.093119 9 1 0 -0.858254 -2.086032 0.497975 10 6 0 2.975473 -0.963037 0.094858 11 6 0 3.146285 0.418060 0.234083 12 1 0 1.574775 -2.567626 -0.188123 13 1 0 3.835117 -1.630078 0.137954 14 1 0 4.137383 0.837039 0.397347 15 8 0 -1.540170 1.220357 -0.787399 16 16 0 -2.213529 -0.217011 -0.141234 17 8 0 -2.466048 -0.035610 1.284200 18 1 0 -0.646548 2.122396 0.847742 19 1 0 -0.832445 -1.822093 -1.259362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501465 0.000000 3 C 2.559640 1.407170 0.000000 4 C 3.057389 2.553127 1.488208 0.000000 5 H 2.660429 2.163838 3.417698 4.710329 0.000000 6 H 1.114149 2.166752 3.364525 3.970876 2.538762 7 C 2.480063 1.404432 2.430042 3.821739 1.089596 8 C 3.830079 2.425784 1.407917 2.473290 3.874028 9 H 3.898615 3.299019 2.126637 1.112806 5.370568 10 C 4.306788 2.807500 2.438413 3.770959 3.399430 11 C 3.779770 2.434940 2.815527 4.300792 2.149835 12 H 4.718609 3.413749 2.165425 2.657906 4.962365 13 H 5.395472 3.896368 3.421500 4.627022 4.301326 14 H 4.635318 3.418336 3.903773 5.388661 2.471459 15 O 1.417810 2.452891 2.890495 2.687791 4.021572 16 S 2.674113 3.115941 2.816770 1.819416 5.096472 17 O 3.087789 3.567253 3.413615 2.641998 5.314819 18 H 1.108761 2.158801 3.187824 3.609763 2.893056 19 H 3.745889 3.246740 2.137537 1.105283 5.355058 6 7 8 9 10 6 H 0.000000 7 C 2.699375 0.000000 8 C 4.508778 2.784454 0.000000 9 H 4.904143 4.439385 2.690291 0.000000 10 C 4.782037 2.415189 1.394937 4.015107 0.000000 11 C 4.043830 1.395140 2.418120 4.730375 1.398566 12 H 5.449329 3.872814 1.088397 2.573381 2.148661 13 H 5.844120 3.404962 2.154292 4.729190 1.088940 14 H 4.745419 2.155442 3.407194 5.788857 2.163748 15 O 1.974538 3.701176 4.279568 3.612396 5.092801 16 S 3.565205 4.511021 4.113685 2.395537 5.247670 17 O 4.102024 4.819905 4.620729 2.721651 5.646664 18 H 1.811733 2.901645 4.408340 4.228241 4.817237 19 H 4.480435 4.445203 2.805773 1.777235 4.131844 11 12 13 14 15 11 C 0.000000 12 H 3.400327 0.000000 13 H 2.163007 2.468699 0.000000 14 H 1.088335 4.301335 2.499063 0.000000 15 O 4.863124 4.940732 6.154265 5.812502 0.000000 16 S 5.410341 4.458568 6.217783 6.460277 1.713758 17 O 5.727726 4.990701 6.600068 6.719623 2.593497 18 H 4.203204 5.291843 5.888140 4.974033 2.070247 19 H 4.804056 2.738262 4.876013 5.874935 3.159134 16 17 18 19 16 S 0.000000 17 O 1.458950 0.000000 18 H 2.984348 2.856233 0.000000 19 H 2.394554 3.511395 4.475873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489234 1.659729 -0.109437 2 6 0 0.688983 0.732295 -0.031551 3 6 0 0.582467 -0.663953 -0.170383 4 6 0 -0.711909 -1.381919 -0.324906 5 1 0 2.031625 2.391641 0.323520 6 1 0 -0.262535 2.540092 -0.753560 7 6 0 1.947826 1.313167 0.192790 8 6 0 1.753207 -1.445163 -0.134202 9 1 0 -0.767757 -2.190212 0.437906 10 6 0 3.001414 -0.856588 0.069286 11 6 0 3.099363 0.527318 0.245911 12 1 0 1.686991 -2.524424 -0.258373 13 1 0 3.894985 -1.478397 0.095270 14 1 0 4.067100 0.993300 0.421468 15 8 0 -1.623194 1.109224 -0.758488 16 16 0 -2.219743 -0.378507 -0.152059 17 8 0 -2.480935 -0.249202 1.277484 18 1 0 -0.777677 2.012544 0.901342 19 1 0 -0.756519 -1.877919 -1.311640 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152576 0.7159670 0.5957706 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 342.1580531441 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016266 -0.001772 -0.004335 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084087262E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-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 0.002915426 0.004033349 0.000084213 2 6 0.000703480 -0.004369583 -0.000911298 3 6 0.001300986 0.003697337 0.001562751 4 6 -0.000742460 -0.000981139 0.001688624 5 1 -0.000240192 0.000212805 -0.000036271 6 1 -0.000367286 0.000649546 0.000700781 7 6 0.001409927 -0.000400904 -0.000623844 8 6 0.001391154 0.000053510 0.000356199 9 1 -0.000111934 -0.001257012 -0.000552299 10 6 -0.000658651 -0.000650291 -0.000148118 11 6 -0.000482454 0.000675299 -0.000015602 12 1 -0.000252479 -0.000234583 -0.000015732 13 1 0.000178235 0.000364509 0.000087852 14 1 0.000095123 -0.000401254 -0.000036095 15 8 -0.006641225 -0.010707099 0.002784362 16 16 0.003430557 0.008754879 -0.008609049 17 8 -0.000317230 0.001075797 0.004332596 18 1 -0.001468971 0.000215830 0.000951882 19 1 -0.000142006 -0.000730995 -0.001600951 ------------------------------------------------------------------- Cartesian Forces: Max 0.010707099 RMS 0.002754063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009763512 RMS 0.001307557 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.15D-03 DEPred=-9.62D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.7336D+00 1.7570D+00 Trust test= 1.20D+00 RLast= 5.86D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00357 0.01594 0.01661 0.01828 0.01860 Eigenvalues --- 0.02006 0.02062 0.02071 0.02116 0.02266 Eigenvalues --- 0.02366 0.05003 0.06330 0.07217 0.07838 Eigenvalues --- 0.08331 0.11009 0.11806 0.12229 0.12477 Eigenvalues --- 0.15440 0.15938 0.16000 0.16001 0.16141 Eigenvalues --- 0.19270 0.21772 0.21999 0.22889 0.24264 Eigenvalues --- 0.24722 0.29972 0.34680 0.34739 0.34959 Eigenvalues --- 0.35201 0.35738 0.36382 0.37183 0.37234 Eigenvalues --- 0.37319 0.37924 0.38958 0.41655 0.43099 Eigenvalues --- 0.47931 0.51201 0.54616 0.58411 0.73338 Eigenvalues --- 0.94738 RFO step: Lambda=-5.22377570D-04 EMin= 3.56663943D-03 Quartic linear search produced a step of 0.22784. Iteration 1 RMS(Cart)= 0.01733901 RMS(Int)= 0.00037066 Iteration 2 RMS(Cart)= 0.00021643 RMS(Int)= 0.00031254 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00031254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83736 0.00291 -0.00023 0.00300 0.00266 2.84002 R2 2.10544 -0.00001 0.00036 -0.00145 -0.00109 2.10435 R3 2.67927 0.00358 -0.00005 0.01007 0.00971 2.68898 R4 2.09526 0.00129 0.00133 0.00321 0.00454 2.09979 R5 2.65917 -0.00182 -0.00033 -0.00474 -0.00496 2.65421 R6 2.65399 0.00073 -0.00061 0.00297 0.00231 2.65630 R7 2.81230 0.00220 -0.00015 0.00166 0.00184 2.81415 R8 2.66058 0.00081 -0.00060 0.00336 0.00274 2.66331 R9 2.10290 0.00051 0.00075 0.00036 0.00111 2.10400 R10 3.43820 0.00139 -0.00331 0.00325 0.00007 3.43826 R11 2.08868 0.00176 0.00202 0.00475 0.00677 2.09545 R12 2.05904 0.00018 0.00044 0.00060 0.00104 2.06007 R13 2.63643 -0.00047 -0.00037 -0.00320 -0.00355 2.63288 R14 2.63605 -0.00064 -0.00046 -0.00350 -0.00390 2.63215 R15 2.05677 0.00026 0.00031 0.00086 0.00117 2.05794 R16 2.64291 -0.00008 0.00141 -0.00038 0.00112 2.64403 R17 2.05780 -0.00008 0.00014 -0.00051 -0.00037 2.05742 R18 2.05666 -0.00007 0.00001 -0.00060 -0.00059 2.05607 R19 3.23853 -0.00976 0.00608 -0.02536 -0.01950 3.21903 R20 2.75702 0.00442 0.00064 0.00572 0.00636 2.76337 A1 1.93735 0.00078 0.00378 0.00779 0.01204 1.94939 A2 1.99492 -0.00117 -0.00725 -0.00503 -0.01360 1.98132 A3 1.93200 0.00107 0.00235 0.00570 0.00815 1.94016 A4 1.77714 0.00063 0.00112 0.00402 0.00564 1.78278 A5 1.90555 -0.00050 -0.00338 -0.00372 -0.00726 1.89829 A6 1.91008 -0.00088 0.00322 -0.00922 -0.00555 1.90454 A7 2.15122 -0.00005 -0.00242 0.00197 -0.00115 2.15007 A8 2.04449 0.00011 0.00227 -0.00128 0.00152 2.04601 A9 2.08748 -0.00006 0.00015 -0.00069 -0.00038 2.08710 A10 2.15889 -0.00004 -0.00112 0.00264 0.00123 2.16012 A11 2.07725 0.00016 0.00002 -0.00022 -0.00027 2.07698 A12 2.04678 -0.00011 0.00119 -0.00218 -0.00074 2.04604 A13 1.89958 0.00046 0.00173 0.00626 0.00812 1.90770 A14 2.03183 -0.00109 -0.00207 -0.00292 -0.00543 2.02640 A15 1.92228 0.00036 -0.00145 -0.00242 -0.00380 1.91849 A16 1.86907 0.00095 0.00261 0.00648 0.00925 1.87832 A17 1.85874 -0.00052 -0.00056 -0.00623 -0.00681 1.85193 A18 1.87429 -0.00012 -0.00007 -0.00147 -0.00150 1.87279 A19 2.09149 -0.00029 -0.00145 -0.00314 -0.00453 2.08695 A20 2.10940 0.00003 0.00021 0.00077 0.00085 2.11025 A21 2.08229 0.00027 0.00124 0.00239 0.00369 2.08598 A22 2.11029 -0.00001 0.00023 0.00059 0.00076 2.11105 A23 2.09058 -0.00022 -0.00147 -0.00288 -0.00433 2.08625 A24 2.08228 0.00024 0.00124 0.00231 0.00358 2.08586 A25 2.09278 -0.00010 -0.00026 -0.00018 -0.00038 2.09240 A26 2.09073 0.00047 0.00112 0.00416 0.00525 2.09598 A27 2.09966 -0.00037 -0.00086 -0.00398 -0.00486 2.09480 A28 2.08835 0.00000 -0.00039 0.00004 -0.00034 2.08801 A29 2.09312 0.00042 0.00120 0.00404 0.00523 2.09835 A30 2.10171 -0.00042 -0.00080 -0.00407 -0.00489 2.09682 A31 2.04146 0.00119 -0.01595 0.01066 -0.00692 2.03454 A32 1.72811 0.00148 -0.00840 0.00532 -0.00448 1.72363 A33 1.86537 -0.00020 0.00729 -0.00011 0.00699 1.87236 A34 1.90933 -0.00059 -0.01116 -0.00557 -0.01630 1.89304 D1 -2.34509 -0.00013 -0.02194 -0.01253 -0.03431 -2.37940 D2 0.79743 0.00001 -0.02142 -0.01345 -0.03467 0.76275 D3 -0.34730 0.00046 -0.02246 -0.00538 -0.02776 -0.37506 D4 2.79522 0.00060 -0.02194 -0.00629 -0.02812 2.76710 D5 1.81902 -0.00075 -0.02176 -0.01697 -0.03900 1.78002 D6 -1.32165 -0.00061 -0.02124 -0.01788 -0.03937 -1.36102 D7 0.95674 0.00014 0.04181 -0.00725 0.03409 0.99083 D8 3.04684 0.00090 0.04348 0.00220 0.04534 3.09218 D9 -1.22125 0.00029 0.04148 -0.00373 0.03766 -1.18359 D10 -0.06836 0.00084 0.00271 0.01927 0.02203 -0.04633 D11 3.09852 0.00051 -0.00056 0.00749 0.00697 3.10549 D12 3.07228 0.00069 0.00218 0.02020 0.02241 3.09469 D13 -0.04402 0.00037 -0.00109 0.00842 0.00735 -0.03667 D14 0.02342 -0.00022 0.00020 -0.00345 -0.00329 0.02013 D15 -3.11371 -0.00040 -0.00028 -0.00565 -0.00597 -3.11968 D16 -3.11728 -0.00008 0.00069 -0.00434 -0.00365 -3.12092 D17 0.02877 -0.00026 0.00022 -0.00653 -0.00632 0.02245 D18 -2.22272 -0.00035 -0.00866 -0.01947 -0.02808 -2.25080 D19 -0.10955 0.00049 -0.00529 -0.00805 -0.01329 -0.12283 D20 2.02882 -0.00019 -0.00818 -0.01422 -0.02241 2.00641 D21 0.89399 -0.00003 -0.00547 -0.00785 -0.01326 0.88072 D22 3.00716 0.00082 -0.00210 0.00356 0.00153 3.00869 D23 -1.13766 0.00013 -0.00499 -0.00261 -0.00760 -1.14525 D24 0.02785 -0.00021 0.00126 -0.00432 -0.00308 0.02477 D25 -3.12233 -0.00004 0.00151 -0.00263 -0.00113 -3.12346 D26 -3.09007 -0.00051 -0.00175 -0.01542 -0.01719 -3.10726 D27 0.04294 -0.00034 -0.00150 -0.01373 -0.01524 0.02770 D28 0.54906 -0.00003 0.02098 -0.00537 0.01542 0.56448 D29 -1.43273 0.00008 0.03410 -0.00140 0.03285 -1.39989 D30 2.67836 0.00057 0.02389 0.00587 0.02956 2.70792 D31 0.69657 0.00069 0.03701 0.00984 0.04699 0.74356 D32 -1.61420 0.00037 0.02446 0.00111 0.02544 -1.58875 D33 2.68720 0.00048 0.03759 0.00508 0.04287 2.73007 D34 0.00372 0.00001 0.00050 0.00043 0.00093 0.00465 D35 -3.14070 0.00009 0.00057 0.00139 0.00197 -3.13873 D36 -3.13344 -0.00017 0.00004 -0.00174 -0.00173 -3.13517 D37 0.00532 -0.00009 0.00011 -0.00078 -0.00068 0.00464 D38 0.00445 -0.00004 -0.00056 -0.00174 -0.00229 0.00216 D39 3.14020 0.00006 -0.00008 -0.00008 -0.00014 3.14006 D40 -3.12860 -0.00021 -0.00079 -0.00340 -0.00420 -3.13280 D41 0.00715 -0.00011 -0.00031 -0.00174 -0.00205 0.00510 D42 -0.02035 0.00016 -0.00033 0.00373 0.00341 -0.01694 D43 3.12409 0.00007 -0.00041 0.00276 0.00234 3.12644 D44 3.12712 0.00005 -0.00082 0.00203 0.00122 3.12834 D45 -0.01163 -0.00004 -0.00090 0.00106 0.00016 -0.01147 D46 -0.99914 -0.00033 -0.03947 0.01050 -0.02860 -1.02773 D47 0.94798 -0.00008 -0.03909 0.01100 -0.02779 0.92020 Item Value Threshold Converged? Maximum Force 0.009764 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.076836 0.001800 NO RMS Displacement 0.017388 0.001200 NO Predicted change in Energy=-3.270262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381491 1.724142 -0.143599 2 6 0 0.749703 0.739514 -0.045943 3 6 0 0.569552 -0.650285 -0.139492 4 6 0 -0.760029 -1.304427 -0.287734 5 1 0 2.177850 2.337895 0.241140 6 1 0 -0.115937 2.593682 -0.786580 7 6 0 2.040648 1.260338 0.149145 8 6 0 1.698921 -1.491277 -0.079748 9 1 0 -0.864225 -2.104417 0.479599 10 6 0 2.975852 -0.964412 0.099028 11 6 0 3.148191 0.418409 0.224525 12 1 0 1.570907 -2.569094 -0.168477 13 1 0 3.838383 -1.627228 0.144568 14 1 0 4.142154 0.833314 0.378439 15 8 0 -1.531082 1.204895 -0.802082 16 16 0 -2.209224 -0.213456 -0.146254 17 8 0 -2.450859 0.005050 1.279309 18 1 0 -0.675215 2.098577 0.860496 19 1 0 -0.823917 -1.811712 -1.271684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502874 0.000000 3 C 2.557813 1.404545 0.000000 4 C 3.055536 2.552537 1.489182 0.000000 5 H 2.659877 2.162601 3.414780 4.709283 0.000000 6 H 1.113572 2.176193 3.378156 3.982330 2.526478 7 C 2.483460 1.405652 2.428563 3.822653 1.090145 8 C 3.830289 2.424579 1.409365 2.474794 3.872324 9 H 3.908871 3.311933 2.133891 1.113391 5.389361 10 C 4.308009 2.807155 2.438410 3.771207 3.400328 11 C 3.781417 2.434955 2.814959 4.301716 2.150875 12 H 4.716393 3.411199 2.164574 2.654594 4.961321 13 H 5.396486 3.895857 3.423501 4.629954 4.299871 14 H 4.639986 3.420179 3.902922 5.389353 2.478125 15 O 1.422946 2.447510 2.879823 2.675027 4.015990 16 S 2.663625 3.110219 2.812910 1.819451 5.089782 17 O 3.043391 3.541091 3.400787 2.651276 5.286294 18 H 1.111163 2.167736 3.178942 3.592501 2.929310 19 H 3.737724 3.238437 2.138347 1.108863 5.340270 6 7 8 9 10 6 H 0.000000 7 C 2.702636 0.000000 8 C 4.525506 2.782185 0.000000 9 H 4.922934 4.457473 2.694165 0.000000 10 C 4.796195 2.413842 1.392875 4.023759 0.000000 11 C 4.050762 1.393262 2.416581 4.746493 1.399159 12 H 5.466420 3.871188 1.089014 2.562381 2.149520 13 H 5.858307 3.401457 2.155481 4.738615 1.088742 14 H 4.752631 2.156676 3.403387 5.805542 2.161053 15 O 1.982828 3.696642 4.268960 3.610948 5.082356 16 S 3.559760 4.507853 4.112280 2.403424 5.244913 17 O 4.052256 4.798610 4.615919 2.758042 5.637563 18 H 1.808530 2.929945 4.405410 4.224449 4.826182 19 H 4.488213 4.434183 2.808576 1.776033 4.127349 11 12 13 14 15 11 C 0.000000 12 H 3.401096 0.000000 13 H 2.160414 2.475189 0.000000 14 H 1.088025 4.299629 2.490228 0.000000 15 O 4.854697 4.926133 6.143958 5.806661 0.000000 16 S 5.407276 4.454090 6.217466 6.458408 1.703439 17 O 5.712513 4.989680 6.595949 6.705626 2.572509 18 H 4.224437 5.281194 5.896334 5.004030 2.072521 19 H 4.794760 2.743332 4.876150 5.863525 3.133772 16 17 18 19 16 S 0.000000 17 O 1.462315 0.000000 18 H 2.951648 2.776900 0.000000 19 H 2.395849 3.529184 4.456307 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501012 1.651558 -0.102920 2 6 0 0.683760 0.729843 -0.029515 3 6 0 0.581653 -0.665195 -0.156751 4 6 0 -0.709405 -1.389090 -0.320484 5 1 0 2.020520 2.398375 0.295930 6 1 0 -0.285670 2.549952 -0.724659 7 6 0 1.943793 1.317367 0.177822 8 6 0 1.756488 -1.442724 -0.117757 9 1 0 -0.767338 -2.212028 0.427216 10 6 0 3.002164 -0.849562 0.073424 11 6 0 3.096915 0.537299 0.232430 12 1 0 1.688954 -2.523557 -0.232609 13 1 0 3.900570 -1.463869 0.102618 14 1 0 4.066304 1.003443 0.396113 15 8 0 -1.620757 1.084768 -0.773515 16 16 0 -2.217249 -0.384862 -0.152155 17 8 0 -2.468431 -0.214871 1.278360 18 1 0 -0.813629 1.984482 0.910054 19 1 0 -0.746357 -1.875159 -1.316450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2246782 0.7175398 0.5976022 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 342.3960418720 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003915 -0.000183 -0.000950 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776497066366E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 0.001131242 0.002913406 0.000272744 2 6 0.000440493 -0.001377632 -0.000764843 3 6 0.000798738 0.001464677 0.000924888 4 6 -0.000632901 -0.002095217 0.000909937 5 1 0.000056862 -0.000047275 -0.000061316 6 1 -0.000296292 -0.000427560 0.000382382 7 6 0.000307106 0.000801284 -0.000257775 8 6 -0.000001586 -0.000805555 0.000205560 9 1 0.000002916 -0.000081312 -0.000692359 10 6 0.000085112 -0.000676184 -0.000091291 11 6 0.000104668 0.000592250 0.000125168 12 1 0.000079905 -0.000018255 0.000078933 13 1 0.000024236 -0.000099575 0.000058793 14 1 0.000105377 0.000117516 -0.000041863 15 8 -0.003508594 -0.005619239 0.001454494 16 16 0.001963622 0.006013070 -0.004789156 17 8 -0.000060904 -0.000156780 0.002377261 18 1 -0.000526131 -0.000604662 0.000213015 19 1 -0.000073868 0.000107043 -0.000304576 ------------------------------------------------------------------- Cartesian Forces: Max 0.006013070 RMS 0.001570079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005520426 RMS 0.000721045 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 8 9 DE= -4.41D-04 DEPred=-3.27D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.9549D+00 4.7985D-01 Trust test= 1.35D+00 RLast= 1.60D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.01537 0.01659 0.01821 0.01864 Eigenvalues --- 0.01914 0.02010 0.02070 0.02123 0.02198 Eigenvalues --- 0.02368 0.04674 0.06340 0.07250 0.07953 Eigenvalues --- 0.08300 0.10993 0.11719 0.11970 0.12343 Eigenvalues --- 0.15024 0.16000 0.16000 0.16034 0.16312 Eigenvalues --- 0.18968 0.21184 0.21998 0.22786 0.24267 Eigenvalues --- 0.24711 0.29686 0.30638 0.34715 0.34751 Eigenvalues --- 0.35007 0.35229 0.35852 0.37195 0.37239 Eigenvalues --- 0.37309 0.38105 0.39160 0.40465 0.42298 Eigenvalues --- 0.47995 0.50287 0.51256 0.58905 0.72601 Eigenvalues --- 0.93513 RFO step: Lambda=-1.69372151D-04 EMin= 4.04791967D-03 Quartic linear search produced a step of 0.69753. Iteration 1 RMS(Cart)= 0.01630784 RMS(Int)= 0.00011655 Iteration 2 RMS(Cart)= 0.00014141 RMS(Int)= 0.00005202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84002 0.00126 0.00186 0.00060 0.00242 2.84244 R2 2.10435 -0.00063 -0.00076 -0.00286 -0.00362 2.10073 R3 2.68898 0.00148 0.00677 0.00176 0.00851 2.69749 R4 2.09979 0.00013 0.00317 -0.00076 0.00241 2.10220 R5 2.65421 -0.00002 -0.00346 0.00005 -0.00345 2.65076 R6 2.65630 0.00056 0.00161 0.00086 0.00245 2.65875 R7 2.81415 0.00145 0.00128 0.00151 0.00281 2.81696 R8 2.66331 0.00060 0.00191 0.00079 0.00269 2.66600 R9 2.10400 -0.00042 0.00077 -0.00215 -0.00138 2.10262 R10 3.43826 0.00097 0.00005 0.00370 0.00378 3.44205 R11 2.09545 0.00023 0.00472 -0.00092 0.00380 2.09925 R12 2.06007 -0.00004 0.00072 -0.00044 0.00028 2.06036 R13 2.63288 0.00027 -0.00248 0.00008 -0.00239 2.63049 R14 2.63215 0.00029 -0.00272 0.00028 -0.00243 2.62973 R15 2.05794 0.00000 0.00081 -0.00036 0.00045 2.05839 R16 2.64403 0.00103 0.00078 0.00430 0.00510 2.64913 R17 2.05742 0.00008 -0.00026 0.00051 0.00025 2.05768 R18 2.05607 0.00014 -0.00041 0.00067 0.00026 2.05633 R19 3.21903 -0.00552 -0.01360 -0.01488 -0.02846 3.19057 R20 2.76337 0.00230 0.00443 0.00221 0.00665 2.77002 A1 1.94939 0.00028 0.00840 0.00089 0.00934 1.95873 A2 1.98132 -0.00008 -0.00949 0.00380 -0.00586 1.97545 A3 1.94016 -0.00001 0.00569 -0.00231 0.00329 1.94345 A4 1.78278 0.00008 0.00394 -0.00268 0.00139 1.78417 A5 1.89829 0.00021 -0.00506 0.00586 0.00071 1.89901 A6 1.90454 -0.00048 -0.00387 -0.00545 -0.00929 1.89524 A7 2.15007 -0.00018 -0.00080 0.00217 0.00120 2.15127 A8 2.04601 -0.00001 0.00106 -0.00325 -0.00206 2.04395 A9 2.08710 0.00019 -0.00026 0.00107 0.00084 2.08794 A10 2.16012 -0.00025 0.00086 0.00107 0.00177 2.16189 A11 2.07698 0.00023 -0.00019 0.00089 0.00067 2.07765 A12 2.04604 0.00002 -0.00052 -0.00194 -0.00240 2.04364 A13 1.90770 0.00039 0.00566 0.00244 0.00813 1.91583 A14 2.02640 -0.00075 -0.00379 -0.00115 -0.00505 2.02136 A15 1.91849 0.00015 -0.00265 -0.00027 -0.00294 1.91555 A16 1.87832 0.00044 0.00645 0.00007 0.00656 1.88489 A17 1.85193 -0.00019 -0.00475 -0.00039 -0.00512 1.84682 A18 1.87279 0.00000 -0.00104 -0.00070 -0.00179 1.87100 A19 2.08695 0.00018 -0.00316 0.00105 -0.00209 2.08487 A20 2.11025 -0.00024 0.00059 -0.00107 -0.00052 2.10972 A21 2.08598 0.00006 0.00258 0.00002 0.00261 2.08859 A22 2.11105 -0.00025 0.00053 -0.00097 -0.00046 2.11060 A23 2.08625 0.00022 -0.00302 0.00103 -0.00197 2.08428 A24 2.08586 0.00004 0.00249 -0.00007 0.00244 2.08830 A25 2.09240 0.00002 -0.00027 0.00010 -0.00016 2.09224 A26 2.09598 -0.00007 0.00366 -0.00114 0.00253 2.09851 A27 2.09480 0.00005 -0.00339 0.00103 -0.00236 2.09244 A28 2.08801 0.00007 -0.00024 0.00021 -0.00004 2.08797 A29 2.09835 -0.00010 0.00365 -0.00130 0.00235 2.10070 A30 2.09682 0.00003 -0.00341 0.00110 -0.00231 2.09451 A31 2.03454 0.00044 -0.00483 0.01184 0.00680 2.04134 A32 1.72363 0.00117 -0.00313 0.00959 0.00635 1.72998 A33 1.87236 -0.00100 0.00488 -0.00901 -0.00413 1.86823 A34 1.89304 0.00026 -0.01137 0.01023 -0.00110 1.89194 D1 -2.37940 -0.00007 -0.02393 0.00018 -0.02368 -2.40308 D2 0.76275 0.00010 -0.02419 0.00710 -0.01701 0.74575 D3 -0.37506 0.00018 -0.01936 -0.00018 -0.01950 -0.39456 D4 2.76710 0.00035 -0.01962 0.00674 -0.01283 2.75427 D5 1.78002 -0.00053 -0.02720 -0.00634 -0.03360 1.74641 D6 -1.36102 -0.00035 -0.02746 0.00058 -0.02693 -1.38795 D7 0.99083 -0.00010 0.02378 -0.02163 0.00212 0.99295 D8 3.09218 0.00025 0.03163 -0.02034 0.01125 3.10343 D9 -1.18359 0.00034 0.02627 -0.01717 0.00903 -1.17456 D10 -0.04633 0.00061 0.01537 0.01770 0.03313 -0.01320 D11 3.10549 0.00041 0.00486 0.01464 0.01953 3.12502 D12 3.09469 0.00043 0.01563 0.01063 0.02630 3.12099 D13 -0.03667 0.00024 0.00512 0.00756 0.01269 -0.02398 D14 0.02013 -0.00023 -0.00230 -0.01078 -0.01309 0.00704 D15 -3.11968 -0.00033 -0.00416 -0.01125 -0.01542 -3.13511 D16 -3.12092 -0.00007 -0.00254 -0.00412 -0.00667 -3.12760 D17 0.02245 -0.00017 -0.00441 -0.00459 -0.00901 0.01344 D18 -2.25080 -0.00023 -0.01959 -0.00832 -0.02790 -2.27871 D19 -0.12283 0.00012 -0.00927 -0.00711 -0.01635 -0.13918 D20 2.00641 -0.00031 -0.01563 -0.00910 -0.02473 1.98168 D21 0.88072 -0.00004 -0.00925 -0.00529 -0.01453 0.86620 D22 3.00869 0.00031 0.00107 -0.00407 -0.00297 3.00572 D23 -1.14525 -0.00012 -0.00530 -0.00607 -0.01135 -1.15660 D24 0.02477 -0.00015 -0.00215 -0.00496 -0.00712 0.01765 D25 -3.12346 -0.00006 -0.00079 -0.00568 -0.00648 -3.12994 D26 -3.10726 -0.00033 -0.01199 -0.00784 -0.01983 -3.12709 D27 0.02770 -0.00024 -0.01063 -0.00856 -0.01919 0.00850 D28 0.56448 0.00007 0.01075 -0.01159 -0.00088 0.56359 D29 -1.39989 -0.00038 0.02291 -0.02390 -0.00099 -1.40088 D30 2.70792 0.00041 0.02062 -0.00913 0.01147 2.71939 D31 0.74356 -0.00004 0.03278 -0.02144 0.01136 0.75492 D32 -1.58875 0.00040 0.01775 -0.00988 0.00784 -1.58092 D33 2.73007 -0.00005 0.02990 -0.02219 0.00773 2.73780 D34 0.00465 -0.00001 0.00065 -0.00125 -0.00060 0.00405 D35 -3.13873 0.00003 0.00137 -0.00085 0.00053 -3.13820 D36 -3.13517 -0.00011 -0.00120 -0.00171 -0.00293 -3.13810 D37 0.00464 -0.00007 -0.00048 -0.00131 -0.00180 0.00284 D38 0.00216 -0.00003 -0.00160 -0.00085 -0.00245 -0.00029 D39 3.14006 0.00002 -0.00010 -0.00107 -0.00116 3.13890 D40 -3.13280 -0.00012 -0.00293 -0.00013 -0.00307 -3.13587 D41 0.00510 -0.00006 -0.00143 -0.00035 -0.00178 0.00332 D42 -0.01694 0.00011 0.00238 0.00396 0.00633 -0.01061 D43 3.12644 0.00007 0.00164 0.00356 0.00520 3.13163 D44 3.12834 0.00006 0.00085 0.00419 0.00504 3.13338 D45 -0.01147 0.00001 0.00011 0.00379 0.00390 -0.00757 D46 -1.02773 0.00002 -0.01995 0.02533 0.00535 -1.02238 D47 0.92020 -0.00050 -0.01938 0.02253 0.00316 0.92336 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.000721 0.000300 NO Maximum Displacement 0.060746 0.001800 NO RMS Displacement 0.016292 0.001200 NO Predicted change in Energy=-1.764575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380239 1.726254 -0.130946 2 6 0 0.751884 0.739455 -0.047286 3 6 0 0.569944 -0.648925 -0.130479 4 6 0 -0.758924 -1.304268 -0.293992 5 1 0 2.182449 2.340857 0.209330 6 1 0 -0.125245 2.606433 -0.760269 7 6 0 2.045884 1.261925 0.131867 8 6 0 1.698364 -1.492856 -0.061388 9 1 0 -0.872449 -2.117456 0.456909 10 6 0 2.975549 -0.966900 0.108005 11 6 0 3.151500 0.419985 0.211916 12 1 0 1.565303 -2.571351 -0.136332 13 1 0 3.838378 -1.628884 0.162357 14 1 0 4.148209 0.832979 0.353721 15 8 0 -1.532410 1.204908 -0.792997 16 16 0 -2.206477 -0.207041 -0.158447 17 8 0 -2.455493 0.000987 1.271022 18 1 0 -0.682280 2.082694 0.878629 19 1 0 -0.813766 -1.799287 -1.286964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504152 0.000000 3 C 2.558187 1.402720 0.000000 4 C 3.058439 2.553470 1.490671 0.000000 5 H 2.657233 2.162603 3.413859 4.710832 0.000000 6 H 1.111658 2.182500 3.387813 3.989053 2.517162 7 C 2.484098 1.406949 2.428698 3.825395 1.090295 8 C 3.832505 2.424713 1.410788 2.475466 3.873626 9 H 3.919433 3.324848 2.140585 1.112661 5.410199 10 C 4.309465 2.807214 2.438221 3.771168 3.403018 11 C 3.781147 2.434626 2.815002 4.303534 2.151468 12 H 4.717475 3.410428 2.164832 2.651864 4.962876 13 H 5.398121 3.896078 3.424724 4.631286 4.301529 14 H 4.641086 3.421195 3.903136 5.391410 2.481684 15 O 1.427450 2.447597 2.880194 2.672686 4.011884 16 S 2.659612 3.108072 2.811504 1.821453 5.088193 17 O 3.041174 3.545496 3.397037 2.651661 5.302139 18 H 1.112439 2.172197 3.169875 3.585028 2.953181 19 H 3.735474 3.230058 2.139028 1.110875 5.325127 6 7 8 9 10 6 H 0.000000 7 C 2.705071 0.000000 8 C 4.540721 2.783331 0.000000 9 H 4.935075 4.476890 2.695893 0.000000 10 C 4.810149 2.415059 1.391591 4.031452 0.000000 11 C 4.057432 1.391998 2.417697 4.763486 1.401859 12 H 5.482399 3.872583 1.089254 2.549625 2.150060 13 H 5.873624 3.401579 2.155974 4.745246 1.088876 14 H 4.759046 2.157077 3.403463 5.824322 2.162192 15 O 1.986317 3.696324 4.272128 3.610528 5.084314 16 S 3.550965 4.508295 4.112240 2.409975 5.244214 17 O 4.042839 4.811448 4.611009 2.767058 5.637875 18 H 1.808474 2.945199 4.397233 4.225551 4.824272 19 H 4.490193 4.422861 2.811891 1.773631 4.122828 11 12 13 14 15 11 C 0.000000 12 H 3.403732 0.000000 13 H 2.161510 2.478776 0.000000 14 H 1.088164 4.301281 2.488652 0.000000 15 O 4.854376 4.928201 6.147230 5.807127 0.000000 16 S 5.407240 4.451604 6.218105 6.459566 1.688377 17 O 5.721506 4.976381 6.595334 6.718819 2.561577 18 H 4.231664 5.267059 5.892810 5.017065 2.070643 19 H 4.784887 2.753181 4.875655 5.851655 3.128200 16 17 18 19 16 S 0.000000 17 O 1.465833 0.000000 18 H 2.939659 2.762564 0.000000 19 H 2.397591 3.532640 4.447118 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501421 1.652392 -0.084475 2 6 0 0.684892 0.729354 -0.028479 3 6 0 0.581510 -0.664391 -0.148519 4 6 0 -0.708612 -1.389290 -0.327979 5 1 0 2.023312 2.401739 0.269204 6 1 0 -0.298253 2.562018 -0.690353 7 6 0 1.947755 1.319252 0.163106 8 6 0 1.756012 -1.444661 -0.103266 9 1 0 -0.774005 -2.227287 0.401061 10 6 0 3.001864 -0.851977 0.078674 11 6 0 3.099406 0.539387 0.219392 12 1 0 1.683935 -2.526582 -0.206839 13 1 0 3.900876 -1.465292 0.114352 14 1 0 4.071544 1.004195 0.371053 15 8 0 -1.624020 1.084487 -0.758915 16 16 0 -2.215515 -0.379720 -0.161545 17 8 0 -2.472123 -0.224216 1.273250 18 1 0 -0.820467 1.964187 0.934599 19 1 0 -0.738000 -1.860028 -1.333756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2294499 0.7175994 0.5970442 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 342.3996260869 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001167 0.000062 -0.000032 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778542765477E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-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 -0.000560324 0.000938747 0.000476385 2 6 -0.000063825 0.000647815 -0.000478128 3 6 -0.000045299 -0.000324891 0.000327527 4 6 -0.000113588 -0.001493144 -0.000177122 5 1 0.000214462 -0.000166208 -0.000051009 6 1 0.000066489 -0.000489380 0.000009511 7 6 -0.000203977 0.000738893 -0.000020226 8 6 -0.000437625 -0.000591890 0.000185240 9 1 0.000069305 0.000563550 -0.000366658 10 6 0.000539590 0.000939767 0.000074432 11 6 0.000180483 -0.001038299 0.000025696 12 1 0.000237299 0.000100092 0.000068012 13 1 -0.000136690 -0.000092411 0.000025095 14 1 -0.000058692 0.000142486 -0.000063768 15 8 -0.000122540 -0.000902480 -0.000331709 16 16 -0.000083935 0.001963889 -0.000103308 17 8 0.000185321 -0.000761336 0.000088268 18 1 0.000308682 -0.000738195 -0.000148007 19 1 0.000024865 0.000562995 0.000459770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963889 RMS 0.000522294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903520 RMS 0.000264653 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= -2.05D-04 DEPred=-1.76D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 2.9549D+00 3.1980D-01 Trust test= 1.16D+00 RLast= 1.07D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00383 0.01388 0.01640 0.01781 0.01860 Eigenvalues --- 0.01868 0.02011 0.02071 0.02126 0.02180 Eigenvalues --- 0.02370 0.04730 0.06341 0.07353 0.07820 Eigenvalues --- 0.08417 0.10969 0.11750 0.12183 0.12553 Eigenvalues --- 0.14839 0.16000 0.16000 0.16048 0.16555 Eigenvalues --- 0.19881 0.21628 0.22000 0.22753 0.24238 Eigenvalues --- 0.24709 0.29179 0.30501 0.34713 0.34749 Eigenvalues --- 0.35006 0.35226 0.35856 0.37198 0.37239 Eigenvalues --- 0.37321 0.38452 0.39129 0.40264 0.42302 Eigenvalues --- 0.48067 0.50504 0.51294 0.59205 0.72308 Eigenvalues --- 0.93842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.59170193D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20172 -0.20172 Iteration 1 RMS(Cart)= 0.00885399 RMS(Int)= 0.00003301 Iteration 2 RMS(Cart)= 0.00004022 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84244 -0.00020 0.00049 -0.00028 0.00019 2.84263 R2 2.10073 -0.00038 -0.00073 -0.00078 -0.00151 2.09922 R3 2.69749 -0.00002 0.00172 -0.00033 0.00139 2.69888 R4 2.10220 -0.00045 0.00049 -0.00081 -0.00033 2.10188 R5 2.65076 0.00053 -0.00070 0.00048 -0.00023 2.65052 R6 2.65875 0.00026 0.00049 0.00010 0.00059 2.65934 R7 2.81696 0.00021 0.00057 0.00046 0.00102 2.81798 R8 2.66600 0.00024 0.00054 0.00004 0.00058 2.66658 R9 2.10262 -0.00067 -0.00028 -0.00144 -0.00172 2.10091 R10 3.44205 0.00033 0.00076 0.00068 0.00146 3.44350 R11 2.09925 -0.00066 0.00077 -0.00126 -0.00050 2.09875 R12 2.06036 -0.00014 0.00006 -0.00034 -0.00028 2.06008 R13 2.63049 0.00036 -0.00048 0.00056 0.00008 2.63058 R14 2.62973 0.00042 -0.00049 0.00063 0.00014 2.62987 R15 2.05839 -0.00013 0.00009 -0.00034 -0.00025 2.05815 R16 2.64913 -0.00056 0.00103 -0.00212 -0.00108 2.64805 R17 2.05768 -0.00005 0.00005 -0.00014 -0.00009 2.05759 R18 2.05633 -0.00001 0.00005 -0.00006 0.00000 2.05633 R19 3.19057 -0.00078 -0.00574 0.00028 -0.00545 3.18512 R20 2.77002 -0.00005 0.00134 0.00008 0.00143 2.77145 A1 1.95873 -0.00019 0.00189 0.00000 0.00190 1.96063 A2 1.97545 0.00033 -0.00118 -0.00136 -0.00259 1.97286 A3 1.94345 -0.00057 0.00066 -0.00324 -0.00259 1.94086 A4 1.78417 -0.00007 0.00028 -0.00024 0.00006 1.78423 A5 1.89901 0.00046 0.00014 0.00369 0.00383 1.90283 A6 1.89524 0.00011 -0.00187 0.00170 -0.00017 1.89507 A7 2.15127 -0.00011 0.00024 -0.00071 -0.00052 2.15074 A8 2.04395 0.00011 -0.00042 0.00055 0.00017 2.04412 A9 2.08794 0.00000 0.00017 0.00013 0.00030 2.08824 A10 2.16189 -0.00019 0.00036 -0.00047 -0.00017 2.16172 A11 2.07765 -0.00006 0.00014 -0.00019 -0.00006 2.07759 A12 2.04364 0.00025 -0.00048 0.00066 0.00021 2.04385 A13 1.91583 0.00010 0.00164 0.00019 0.00184 1.91768 A14 2.02136 -0.00011 -0.00102 -0.00097 -0.00202 2.01933 A15 1.91555 -0.00007 -0.00059 -0.00052 -0.00111 1.91444 A16 1.88489 -0.00008 0.00132 -0.00075 0.00058 1.88547 A17 1.84682 0.00013 -0.00103 0.00195 0.00092 1.84774 A18 1.87100 0.00005 -0.00036 0.00038 0.00002 1.87102 A19 2.08487 0.00031 -0.00042 0.00121 0.00080 2.08567 A20 2.10972 -0.00016 -0.00011 -0.00041 -0.00053 2.10920 A21 2.08859 -0.00016 0.00053 -0.00081 -0.00027 2.08832 A22 2.11060 -0.00014 -0.00009 -0.00025 -0.00035 2.11024 A23 2.08428 0.00030 -0.00040 0.00113 0.00074 2.08501 A24 2.08830 -0.00017 0.00049 -0.00087 -0.00038 2.08792 A25 2.09224 0.00018 -0.00003 0.00042 0.00038 2.09262 A26 2.09851 -0.00024 0.00051 -0.00078 -0.00027 2.09824 A27 2.09244 0.00007 -0.00048 0.00036 -0.00011 2.09232 A28 2.08797 0.00018 -0.00001 0.00039 0.00038 2.08836 A29 2.10070 -0.00025 0.00047 -0.00076 -0.00028 2.10041 A30 2.09451 0.00007 -0.00047 0.00036 -0.00010 2.09441 A31 2.04134 -0.00008 0.00137 -0.00355 -0.00220 2.03913 A32 1.72998 0.00022 0.00128 -0.00128 -0.00001 1.72997 A33 1.86823 -0.00090 -0.00083 -0.00326 -0.00409 1.86414 A34 1.89194 0.00062 -0.00022 0.00341 0.00319 1.89513 D1 -2.40308 -0.00009 -0.00478 -0.01028 -0.01504 -2.41812 D2 0.74575 0.00001 -0.00343 -0.00541 -0.00884 0.73691 D3 -0.39456 -0.00009 -0.00393 -0.01147 -0.01540 -0.40996 D4 2.75427 0.00001 -0.00259 -0.00661 -0.00919 2.74507 D5 1.74641 -0.00014 -0.00678 -0.01270 -0.01949 1.72693 D6 -1.38795 -0.00003 -0.00543 -0.00784 -0.01328 -1.40123 D7 0.99295 -0.00003 0.00043 0.00903 0.00945 1.00239 D8 3.10343 -0.00013 0.00227 0.00819 0.01044 3.11387 D9 -1.17456 0.00040 0.00182 0.01290 0.01471 -1.15985 D10 -0.01320 0.00024 0.00668 0.01144 0.01814 0.00494 D11 3.12502 0.00019 0.00394 0.00946 0.01340 3.13842 D12 3.12099 0.00014 0.00531 0.00647 0.01178 3.13277 D13 -0.02398 0.00009 0.00256 0.00448 0.00704 -0.01693 D14 0.00704 -0.00014 -0.00264 -0.00736 -0.01000 -0.00296 D15 -3.13511 -0.00014 -0.00311 -0.00711 -0.01023 3.13785 D16 -3.12760 -0.00004 -0.00135 -0.00268 -0.00402 -3.13162 D17 0.01344 -0.00005 -0.00182 -0.00243 -0.00425 0.00920 D18 -2.27871 -0.00008 -0.00563 -0.00704 -0.01267 -2.29138 D19 -0.13918 -0.00019 -0.00330 -0.00861 -0.01190 -0.15108 D20 1.98168 -0.00025 -0.00499 -0.00921 -0.01420 1.96748 D21 0.86620 -0.00002 -0.00293 -0.00509 -0.00802 0.85818 D22 3.00572 -0.00013 -0.00060 -0.00666 -0.00725 2.99847 D23 -1.15660 -0.00020 -0.00229 -0.00726 -0.00955 -1.16615 D24 0.01765 -0.00006 -0.00144 -0.00326 -0.00470 0.01295 D25 -3.12994 -0.00004 -0.00131 -0.00248 -0.00379 -3.13373 D26 -3.12709 -0.00011 -0.00400 -0.00511 -0.00911 -3.13620 D27 0.00850 -0.00009 -0.00387 -0.00433 -0.00820 0.00030 D28 0.56359 0.00015 -0.00018 0.00593 0.00574 0.56934 D29 -1.40088 -0.00034 -0.00020 0.00370 0.00350 -1.39737 D30 2.71939 0.00014 0.00231 0.00489 0.00720 2.72659 D31 0.75492 -0.00035 0.00229 0.00267 0.00496 0.75988 D32 -1.58092 0.00027 0.00158 0.00697 0.00855 -1.57236 D33 2.73780 -0.00022 0.00156 0.00475 0.00631 2.74411 D34 0.00405 -0.00002 -0.00012 -0.00096 -0.00108 0.00297 D35 -3.13820 -0.00002 0.00011 -0.00094 -0.00083 -3.13903 D36 -3.13810 -0.00003 -0.00059 -0.00071 -0.00130 -3.13940 D37 0.00284 -0.00003 -0.00036 -0.00069 -0.00106 0.00178 D38 -0.00029 -0.00001 -0.00049 -0.00011 -0.00060 -0.00089 D39 3.13890 0.00001 -0.00023 0.00009 -0.00015 3.13876 D40 -3.13587 -0.00003 -0.00062 -0.00089 -0.00151 -3.13739 D41 0.00332 -0.00002 -0.00036 -0.00070 -0.00106 0.00226 D42 -0.01061 0.00005 0.00128 0.00222 0.00350 -0.00711 D43 3.13163 0.00004 0.00105 0.00221 0.00325 3.13489 D44 3.13338 0.00003 0.00102 0.00203 0.00305 3.13642 D45 -0.00757 0.00003 0.00079 0.00201 0.00280 -0.00477 D46 -1.02238 0.00010 0.00108 -0.00625 -0.00517 -1.02755 D47 0.92336 -0.00061 0.00064 -0.00933 -0.00870 0.91466 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.032967 0.001800 NO RMS Displacement 0.008856 0.001200 NO Predicted change in Energy=-2.842322D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381080 1.726039 -0.125459 2 6 0 0.752330 0.739868 -0.050416 3 6 0 0.569488 -0.648576 -0.128294 4 6 0 -0.759363 -1.303250 -0.299394 5 1 0 2.185595 2.341953 0.191985 6 1 0 -0.129265 2.612168 -0.746239 7 6 0 2.047328 1.262853 0.122376 8 6 0 1.697235 -1.493277 -0.051756 9 1 0 -0.876423 -2.121004 0.444626 10 6 0 2.974751 -0.966817 0.114165 11 6 0 3.152127 0.420143 0.206283 12 1 0 1.563993 -2.572133 -0.118887 13 1 0 3.836864 -1.629142 0.174476 14 1 0 4.149587 0.833263 0.342304 15 8 0 -1.531277 1.205772 -0.793351 16 16 0 -2.205726 -0.203532 -0.160994 17 8 0 -2.450380 -0.002855 1.271051 18 1 0 -0.684518 2.068071 0.888480 19 1 0 -0.811083 -1.790038 -1.296300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504255 0.000000 3 C 2.557809 1.402596 0.000000 4 C 3.057768 2.553730 1.491213 0.000000 5 H 2.658560 2.163257 3.414329 4.711871 0.000000 6 H 1.110857 2.183320 3.391543 3.990889 2.512341 7 C 2.484578 1.407263 2.429076 3.826263 1.090147 8 C 3.832600 2.424827 1.411096 2.476350 3.873872 9 H 3.920472 3.329038 2.141714 1.111751 5.418280 10 C 4.309349 2.806958 2.438310 3.771979 3.402466 11 C 3.781398 2.434573 2.814983 4.304131 2.151218 12 H 4.717799 3.410694 2.165456 2.653418 4.962990 13 H 5.397987 3.895785 3.424753 4.632069 4.300766 14 H 4.641422 3.421156 3.903130 5.392054 2.481130 15 O 1.428184 2.446197 2.879951 2.671149 4.009605 16 S 2.655907 3.106820 2.810862 1.822224 5.088004 17 O 3.036662 3.543341 3.390387 2.648937 5.306107 18 H 1.112265 2.170295 3.160147 3.575256 2.966085 19 H 3.730760 3.224424 2.138492 1.110612 5.316805 6 7 8 9 10 6 H 0.000000 7 C 2.704200 0.000000 8 C 4.546766 2.783727 0.000000 9 H 4.937542 4.483598 2.695209 0.000000 10 C 4.815012 2.414872 1.391666 4.033967 0.000000 11 C 4.059532 1.392042 2.417534 4.769009 1.401287 12 H 5.489778 3.872846 1.089124 2.544934 2.149789 13 H 5.879337 3.401292 2.155841 4.746576 1.088831 14 H 4.760042 2.156944 3.403248 5.830861 2.161614 15 O 1.986406 3.694351 4.272952 3.609551 5.084094 16 S 3.547164 4.507666 4.111993 2.410503 5.243630 17 O 4.036754 4.811533 4.601510 2.765299 5.630245 18 H 1.810153 2.949283 4.386342 4.216893 4.816675 19 H 4.488525 4.416254 2.815780 1.773311 4.123062 11 12 13 14 15 11 C 0.000000 12 H 3.403178 0.000000 13 H 2.160891 2.478152 0.000000 14 H 1.088162 4.300548 2.487850 0.000000 15 O 4.852912 4.930330 6.147387 5.805230 0.000000 16 S 5.406520 4.452283 6.217540 6.458967 1.685495 17 O 5.718457 4.964706 6.586102 6.717234 2.562671 18 H 4.230946 5.253768 5.884053 5.019126 2.071018 19 H 4.780135 2.763866 4.877754 5.845937 3.121941 16 17 18 19 16 S 0.000000 17 O 1.466588 0.000000 18 H 2.928422 2.748338 0.000000 19 H 2.398114 3.531659 4.435571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502968 1.651588 -0.074161 2 6 0 0.684688 0.729487 -0.029591 3 6 0 0.580518 -0.664232 -0.147788 4 6 0 -0.709650 -1.387921 -0.336092 5 1 0 2.025676 2.402503 0.257548 6 1 0 -0.303634 2.568269 -0.669111 7 6 0 1.948519 1.319786 0.156601 8 6 0 1.754514 -1.445515 -0.097578 9 1 0 -0.777939 -2.232316 0.383856 10 6 0 3.000673 -0.852538 0.081872 11 6 0 3.099513 0.538974 0.214267 12 1 0 1.682367 -2.527776 -0.196047 13 1 0 3.899086 -1.466403 0.121571 14 1 0 4.072393 1.003836 0.360909 15 8 0 -1.623901 1.086627 -0.755364 16 16 0 -2.215530 -0.376460 -0.163549 17 8 0 -2.466767 -0.231764 1.274095 18 1 0 -0.822178 1.946196 0.949774 19 1 0 -0.736777 -1.847620 -1.346736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2301014 0.7181579 0.5974167 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 342.4544102596 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001062 -0.000157 0.000034 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778949148592E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.000540462 0.000407507 0.000174078 2 6 0.000308662 0.000956475 -0.000172881 3 6 -0.000006189 -0.000841385 0.000139075 4 6 0.000175153 -0.000903167 -0.000338666 5 1 0.000140777 -0.000124349 -0.000028730 6 1 0.000145811 -0.000236758 -0.000006463 7 6 -0.000483231 0.000492754 -0.000032812 8 6 -0.000636121 -0.000319992 0.000065829 9 1 0.000051256 0.000375240 -0.000140826 10 6 0.000429262 0.000442883 0.000047017 11 6 0.000260334 -0.000525722 0.000040495 12 1 0.000150819 0.000075234 0.000049302 13 1 -0.000095459 -0.000144520 0.000018237 14 1 -0.000028276 0.000169161 -0.000035405 15 8 0.000237925 0.000054386 -0.000343206 16 16 -0.000548795 0.000615808 0.000707628 17 8 0.000120060 -0.000533887 -0.000399743 18 1 0.000283829 -0.000408150 -0.000127183 19 1 0.000034647 0.000448483 0.000384253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956475 RMS 0.000368345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743066 RMS 0.000185784 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= -4.06D-05 DEPred=-2.84D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 2.9549D+00 1.8825D-01 Trust test= 1.43D+00 RLast= 6.27D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00378 0.01044 0.01624 0.01760 0.01850 Eigenvalues --- 0.01868 0.02011 0.02071 0.02124 0.02169 Eigenvalues --- 0.02368 0.04792 0.06275 0.07177 0.07658 Eigenvalues --- 0.08387 0.10948 0.11713 0.12199 0.12315 Eigenvalues --- 0.14413 0.15782 0.16000 0.16002 0.16108 Eigenvalues --- 0.19269 0.21807 0.22001 0.22813 0.24196 Eigenvalues --- 0.24707 0.29422 0.33364 0.34704 0.34744 Eigenvalues --- 0.34979 0.35219 0.35875 0.37196 0.37222 Eigenvalues --- 0.37439 0.37523 0.38442 0.40830 0.42306 Eigenvalues --- 0.47971 0.50991 0.51428 0.58703 0.71834 Eigenvalues --- 0.94474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-8.56671485D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99808 -1.13663 0.13855 Iteration 1 RMS(Cart)= 0.00890817 RMS(Int)= 0.00003240 Iteration 2 RMS(Cart)= 0.00004014 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84263 -0.00015 -0.00014 0.00045 0.00031 2.84294 R2 2.09922 -0.00015 -0.00101 0.00005 -0.00096 2.09826 R3 2.69888 -0.00002 0.00021 0.00059 0.00080 2.69967 R4 2.10188 -0.00032 -0.00066 -0.00032 -0.00098 2.10090 R5 2.65052 0.00074 0.00024 0.00160 0.00183 2.65236 R6 2.65934 -0.00009 0.00025 -0.00112 -0.00087 2.65847 R7 2.81798 -0.00003 0.00063 -0.00012 0.00051 2.81849 R8 2.66658 -0.00012 0.00021 -0.00132 -0.00111 2.66547 R9 2.10091 -0.00038 -0.00152 -0.00023 -0.00175 2.09915 R10 3.44350 0.00031 0.00093 0.00184 0.00277 3.44627 R11 2.09875 -0.00054 -0.00102 -0.00094 -0.00196 2.09679 R12 2.06008 -0.00011 -0.00032 -0.00024 -0.00056 2.05951 R13 2.63058 0.00037 0.00041 0.00076 0.00117 2.63175 R14 2.62987 0.00041 0.00048 0.00074 0.00122 2.63109 R15 2.05815 -0.00010 -0.00031 -0.00018 -0.00049 2.05766 R16 2.64805 -0.00005 -0.00178 0.00119 -0.00059 2.64746 R17 2.05759 0.00001 -0.00012 0.00024 0.00012 2.05771 R18 2.05633 0.00003 -0.00004 0.00026 0.00022 2.05654 R19 3.18512 0.00026 -0.00149 -0.00062 -0.00210 3.18302 R20 2.77145 -0.00048 0.00050 -0.00052 -0.00001 2.77143 A1 1.96063 -0.00019 0.00060 -0.00116 -0.00055 1.96008 A2 1.97286 0.00022 -0.00177 0.00155 -0.00025 1.97261 A3 1.94086 -0.00039 -0.00304 -0.00168 -0.00471 1.93615 A4 1.78423 0.00003 -0.00014 0.00099 0.00086 1.78508 A5 1.90283 0.00027 0.00372 0.00084 0.00456 1.90740 A6 1.89507 0.00011 0.00112 -0.00029 0.00082 1.89589 A7 2.15074 -0.00013 -0.00069 0.00004 -0.00069 2.15006 A8 2.04412 0.00009 0.00045 -0.00029 0.00018 2.04431 A9 2.08824 0.00003 0.00019 0.00024 0.00042 2.08866 A10 2.16172 -0.00009 -0.00041 0.00026 -0.00018 2.16154 A11 2.07759 -0.00001 -0.00016 0.00033 0.00018 2.07777 A12 2.04385 0.00009 0.00054 -0.00060 -0.00003 2.04381 A13 1.91768 0.00001 0.00071 -0.00045 0.00027 1.91794 A14 2.01933 0.00010 -0.00132 0.00079 -0.00055 2.01878 A15 1.91444 -0.00012 -0.00070 -0.00043 -0.00113 1.91331 A16 1.88547 -0.00015 -0.00033 -0.00101 -0.00133 1.88414 A17 1.84774 0.00014 0.00163 0.00121 0.00284 1.85057 A18 1.87102 0.00002 0.00026 -0.00004 0.00023 1.87125 A19 2.08567 0.00021 0.00109 0.00058 0.00168 2.08734 A20 2.10920 -0.00010 -0.00046 -0.00023 -0.00069 2.10850 A21 2.08832 -0.00011 -0.00063 -0.00035 -0.00098 2.08734 A22 2.11024 -0.00009 -0.00029 -0.00021 -0.00051 2.10973 A23 2.08501 0.00019 0.00101 0.00049 0.00150 2.08652 A24 2.08792 -0.00011 -0.00071 -0.00028 -0.00099 2.08693 A25 2.09262 0.00008 0.00040 -0.00005 0.00035 2.09297 A26 2.09824 -0.00022 -0.00062 -0.00113 -0.00175 2.09649 A27 2.09232 0.00013 0.00022 0.00117 0.00139 2.09372 A28 2.08836 0.00008 0.00039 -0.00005 0.00034 2.08869 A29 2.10041 -0.00021 -0.00061 -0.00109 -0.00169 2.09872 A30 2.09441 0.00013 0.00022 0.00114 0.00136 2.09577 A31 2.03913 0.00003 -0.00314 0.00398 0.00083 2.03996 A32 1.72997 -0.00006 -0.00089 0.00085 -0.00005 1.72993 A33 1.86414 -0.00047 -0.00351 -0.00158 -0.00509 1.85904 A34 1.89513 0.00042 0.00334 0.00329 0.00664 1.90177 D1 -2.41812 -0.00008 -0.01173 0.00050 -0.01123 -2.42935 D2 0.73691 -0.00004 -0.00646 0.00135 -0.00511 0.73180 D3 -0.40996 -0.00002 -0.01267 0.00199 -0.01067 -0.42063 D4 2.74507 0.00002 -0.00740 0.00284 -0.00456 2.74051 D5 1.72693 0.00000 -0.01479 0.00148 -0.01331 1.71362 D6 -1.40123 0.00004 -0.00952 0.00233 -0.00719 -1.40842 D7 1.00239 -0.00004 0.00913 -0.00684 0.00228 1.00468 D8 3.11387 -0.00013 0.00887 -0.00683 0.00203 3.11590 D9 -1.15985 0.00023 0.01343 -0.00553 0.00791 -1.15194 D10 0.00494 0.00012 0.01351 0.00409 0.01760 0.02254 D11 3.13842 0.00008 0.01067 0.00317 0.01384 -3.13092 D12 3.13277 0.00008 0.00811 0.00322 0.01133 -3.13909 D13 -0.01693 0.00004 0.00527 0.00229 0.00757 -0.00936 D14 -0.00296 -0.00007 -0.00817 -0.00216 -0.01034 -0.01330 D15 3.13785 -0.00007 -0.00807 -0.00247 -0.01054 3.12731 D16 -3.13162 -0.00002 -0.00309 -0.00134 -0.00443 -3.13606 D17 0.00920 -0.00003 -0.00299 -0.00165 -0.00464 0.00455 D18 -2.29138 -0.00007 -0.00878 -0.00244 -0.01121 -2.30259 D19 -0.15108 -0.00018 -0.00961 -0.00357 -0.01318 -0.16426 D20 1.96748 -0.00018 -0.01075 -0.00339 -0.01414 1.95334 D21 0.85818 -0.00003 -0.00599 -0.00153 -0.00752 0.85066 D22 2.99847 -0.00014 -0.00683 -0.00266 -0.00949 2.98899 D23 -1.16615 -0.00014 -0.00796 -0.00249 -0.01045 -1.17660 D24 0.01295 -0.00002 -0.00370 -0.00114 -0.00485 0.00811 D25 -3.13373 -0.00002 -0.00288 -0.00178 -0.00466 -3.13839 D26 -3.13620 -0.00006 -0.00635 -0.00200 -0.00835 3.13863 D27 0.00030 -0.00006 -0.00553 -0.00264 -0.00817 -0.00787 D28 0.56934 0.00007 0.00585 -0.00175 0.00410 0.57344 D29 -1.39737 -0.00023 0.00363 -0.00519 -0.00156 -1.39893 D30 2.72659 0.00004 0.00560 -0.00259 0.00301 2.72959 D31 0.75988 -0.00025 0.00338 -0.00603 -0.00265 0.75722 D32 -1.57236 0.00014 0.00745 -0.00169 0.00576 -1.56661 D33 2.74411 -0.00015 0.00523 -0.00513 0.00010 2.74421 D34 0.00297 -0.00001 -0.00099 -0.00022 -0.00121 0.00175 D35 -3.13903 -0.00001 -0.00091 -0.00001 -0.00092 -3.13995 D36 -3.13940 -0.00001 -0.00089 -0.00052 -0.00142 -3.14082 D37 0.00178 -0.00001 -0.00081 -0.00032 -0.00112 0.00066 D38 -0.00089 -0.00001 -0.00026 -0.00071 -0.00097 -0.00186 D39 3.13876 -0.00001 0.00001 -0.00074 -0.00073 3.13803 D40 -3.13739 -0.00002 -0.00109 -0.00008 -0.00117 -3.13855 D41 0.00226 -0.00001 -0.00081 -0.00011 -0.00092 0.00134 D42 -0.00711 0.00003 0.00261 0.00139 0.00401 -0.00310 D43 3.13489 0.00003 0.00253 0.00119 0.00371 3.13860 D44 3.13642 0.00002 0.00234 0.00142 0.00377 3.14019 D45 -0.00477 0.00002 0.00225 0.00122 0.00347 -0.00129 D46 -1.02755 0.00010 -0.00590 0.00671 0.00081 -1.02674 D47 0.91466 -0.00031 -0.00912 0.00633 -0.00279 0.91187 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.033352 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-1.722635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381199 1.727095 -0.120891 2 6 0 0.753365 0.741399 -0.054231 3 6 0 0.569236 -0.648121 -0.127227 4 6 0 -0.759413 -1.301795 -0.305902 5 1 0 2.189590 2.343366 0.174362 6 1 0 -0.131030 2.616583 -0.736609 7 6 0 2.048617 1.264439 0.112625 8 6 0 1.695123 -1.493540 -0.042525 9 1 0 -0.878984 -2.122919 0.432602 10 6 0 2.973545 -0.966809 0.120953 11 6 0 3.152787 0.420341 0.201047 12 1 0 1.561987 -2.572641 -0.101238 13 1 0 3.833734 -1.631070 0.188215 14 1 0 4.150568 0.834741 0.331617 15 8 0 -1.532757 1.209161 -0.789152 16 16 0 -2.206740 -0.201563 -0.162455 17 8 0 -2.449755 -0.017231 1.272057 18 1 0 -0.680398 2.057814 0.897483 19 1 0 -0.808094 -1.779744 -1.306075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504418 0.000000 3 C 2.558323 1.403566 0.000000 4 C 3.058014 2.554697 1.491483 0.000000 5 H 2.660059 2.163629 3.415478 4.713222 0.000000 6 H 1.110352 2.182683 3.394114 3.991749 2.507945 7 C 2.484468 1.406801 2.429810 3.826976 1.089848 8 C 3.832720 2.425283 1.410506 2.476061 3.874710 9 H 3.921320 3.332550 2.141443 1.110824 5.424991 10 C 4.309282 2.806754 2.438003 3.772187 3.402160 11 C 3.781574 2.434229 2.814979 4.304423 2.150926 12 H 4.718483 3.411590 2.165643 2.654399 4.963563 13 H 5.398006 3.895647 3.423834 4.631368 4.301109 14 H 4.640902 3.420319 3.903250 5.392507 2.479136 15 O 1.428606 2.446480 2.882016 2.671421 4.008821 16 S 2.655947 3.108555 2.811885 1.823690 5.090955 17 O 3.043337 3.548878 3.386786 2.645243 5.319856 18 H 1.111747 2.166652 3.151777 3.569502 2.973428 19 H 3.726234 3.218918 2.137123 1.109573 5.308280 6 7 8 9 10 6 H 0.000000 7 C 2.701916 0.000000 8 C 4.550791 2.784865 0.000000 9 H 4.938559 4.488588 2.692190 0.000000 10 C 4.818143 2.415373 1.392313 4.034315 0.000000 11 C 4.060311 1.392663 2.418068 4.772522 1.400974 12 H 5.495275 3.873722 1.088867 2.538813 2.149550 13 H 5.883639 3.402400 2.155415 4.744612 1.088894 14 H 4.759007 2.156571 3.404422 5.835610 2.162255 15 O 1.987068 3.693575 4.275658 3.608720 5.086246 16 S 3.546854 4.509201 4.111949 2.410112 5.244166 17 O 4.043291 4.818953 4.592126 2.757885 5.624849 18 H 1.812259 2.948384 4.374794 4.211184 4.806521 19 H 4.484462 4.409145 2.818611 1.773638 4.122872 11 12 13 14 15 11 C 0.000000 12 H 3.402934 0.000000 13 H 2.161513 2.476121 0.000000 14 H 1.088276 4.300973 2.490215 0.000000 15 O 4.853561 4.934845 6.149909 5.804869 0.000000 16 S 5.407719 4.452984 6.217217 6.460140 1.684383 17 O 5.720752 4.950770 6.577341 6.721201 2.567781 18 H 4.226068 5.240882 5.872675 5.015411 2.071584 19 H 4.774973 2.774456 4.878686 5.840026 3.118637 16 17 18 19 16 S 0.000000 17 O 1.466580 0.000000 18 H 2.925401 2.752588 0.000000 19 H 2.398902 3.528210 4.427055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501197 1.653463 -0.063421 2 6 0 0.686630 0.730818 -0.030718 3 6 0 0.579829 -0.663658 -0.149149 4 6 0 -0.710968 -1.384094 -0.347488 5 1 0 2.032258 2.401918 0.248569 6 1 0 -0.302816 2.575204 -0.649868 7 6 0 1.951309 1.319420 0.151554 8 6 0 1.751248 -1.447394 -0.093788 9 1 0 -0.782369 -2.234366 0.363757 10 6 0 2.998909 -0.855935 0.085251 11 6 0 3.100984 0.535672 0.210704 12 1 0 1.678144 -2.529729 -0.187798 13 1 0 3.894913 -1.473114 0.129491 14 1 0 4.074582 1.000487 0.353527 15 8 0 -1.624266 1.094392 -0.746846 16 16 0 -2.216782 -0.371455 -0.166017 17 8 0 -2.465160 -0.248059 1.274100 18 1 0 -0.815122 1.933450 0.965675 19 1 0 -0.736139 -1.830973 -1.362780 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2285399 0.7182144 0.5971810 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 342.4350796424 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002139 -0.000096 0.000357 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779168812129E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 -0.000348403 -0.000253505 -0.000139615 2 6 0.000197363 0.000347717 -0.000066821 3 6 -0.000134663 -0.000315923 -0.000002006 4 6 0.000177755 -0.000030696 -0.000168439 5 1 0.000049820 -0.000000478 -0.000001129 6 1 0.000003041 -0.000012774 0.000015054 7 6 -0.000291093 0.000007600 -0.000007399 8 6 -0.000213937 0.000007043 0.000054273 9 1 -0.000018869 0.000009761 0.000028568 10 6 0.000272258 0.000402182 0.000034730 11 6 0.000164578 -0.000447341 0.000009430 12 1 0.000048188 -0.000022625 -0.000000220 13 1 -0.000035273 -0.000010820 0.000005951 14 1 -0.000036169 0.000016302 -0.000013274 15 8 0.000400180 0.000423750 0.000004489 16 16 -0.000271243 -0.000216949 0.000760825 17 8 0.000018927 -0.000074083 -0.000499611 18 1 0.000036361 0.000014803 -0.000051296 19 1 -0.000018822 0.000156037 0.000036491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000760825 RMS 0.000208643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501134 RMS 0.000093154 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 8 9 10 11 12 DE= -2.20D-05 DEPred=-1.72D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 2.9549D+00 1.5845D-01 Trust test= 1.28D+00 RLast= 5.28D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00351 0.01000 0.01625 0.01752 0.01847 Eigenvalues --- 0.01871 0.02010 0.02070 0.02114 0.02169 Eigenvalues --- 0.02366 0.04755 0.06219 0.06897 0.07716 Eigenvalues --- 0.08267 0.10925 0.11513 0.11852 0.12205 Eigenvalues --- 0.14582 0.15323 0.16000 0.16000 0.16109 Eigenvalues --- 0.18990 0.21303 0.21999 0.22927 0.24200 Eigenvalues --- 0.24707 0.29426 0.32136 0.34692 0.34752 Eigenvalues --- 0.35010 0.35225 0.35901 0.36443 0.37221 Eigenvalues --- 0.37254 0.38110 0.38546 0.40691 0.42385 Eigenvalues --- 0.48093 0.50351 0.51274 0.58068 0.71720 Eigenvalues --- 0.94038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.64130405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10901 0.02850 -0.22748 0.08997 Iteration 1 RMS(Cart)= 0.00173467 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84294 0.00000 -0.00016 0.00029 0.00013 2.84307 R2 2.09826 -0.00002 0.00001 -0.00007 -0.00006 2.09820 R3 2.69967 -0.00033 -0.00049 -0.00047 -0.00096 2.69871 R4 2.10090 -0.00005 -0.00037 0.00004 -0.00032 2.10057 R5 2.65236 0.00017 0.00048 0.00032 0.00080 2.65316 R6 2.65847 -0.00010 -0.00023 -0.00032 -0.00055 2.65792 R7 2.81849 -0.00009 -0.00006 -0.00004 -0.00009 2.81840 R8 2.66547 0.00000 -0.00028 -0.00002 -0.00031 2.66516 R9 2.09915 0.00001 -0.00030 0.00018 -0.00013 2.09903 R10 3.44627 0.00006 0.00016 0.00035 0.00051 3.44678 R11 2.09679 -0.00010 -0.00062 0.00000 -0.00063 2.09616 R12 2.05951 0.00001 -0.00013 0.00006 -0.00007 2.05944 R13 2.63175 0.00020 0.00035 0.00036 0.00071 2.63246 R14 2.63109 0.00020 0.00037 0.00036 0.00073 2.63182 R15 2.05766 0.00002 -0.00013 0.00010 -0.00003 2.05763 R16 2.64746 -0.00034 -0.00067 -0.00045 -0.00113 2.64633 R17 2.05771 -0.00002 -0.00002 -0.00002 -0.00004 2.05767 R18 2.05654 -0.00003 0.00000 -0.00004 -0.00004 2.05650 R19 3.18302 0.00034 0.00158 0.00004 0.00162 3.18464 R20 2.77143 -0.00050 -0.00040 -0.00036 -0.00076 2.77067 A1 1.96008 -0.00004 -0.00064 0.00023 -0.00042 1.95967 A2 1.97261 0.00009 0.00014 0.00035 0.00050 1.97311 A3 1.93615 -0.00001 -0.00117 0.00035 -0.00081 1.93535 A4 1.78508 -0.00002 -0.00002 0.00002 -0.00001 1.78507 A5 1.90740 -0.00001 0.00096 -0.00058 0.00038 1.90778 A6 1.89589 -0.00001 0.00090 -0.00044 0.00046 1.89635 A7 2.15006 -0.00007 -0.00026 -0.00026 -0.00051 2.14955 A8 2.04431 0.00010 0.00023 0.00034 0.00056 2.04487 A9 2.08866 -0.00003 0.00001 -0.00009 -0.00008 2.08858 A10 2.16154 -0.00003 -0.00020 -0.00010 -0.00029 2.16125 A11 2.07777 -0.00006 -0.00005 -0.00013 -0.00018 2.07760 A12 2.04381 0.00009 0.00024 0.00023 0.00046 2.04428 A13 1.91794 0.00000 -0.00045 0.00034 -0.00011 1.91783 A14 2.01878 0.00009 0.00012 0.00009 0.00021 2.01899 A15 1.91331 -0.00003 -0.00001 -0.00017 -0.00018 1.91313 A16 1.88414 -0.00009 -0.00066 -0.00016 -0.00082 1.88332 A17 1.85057 0.00006 0.00090 0.00034 0.00123 1.85180 A18 1.87125 -0.00003 0.00019 -0.00043 -0.00024 1.87101 A19 2.08734 0.00003 0.00048 0.00008 0.00055 2.08790 A20 2.10850 0.00005 -0.00010 0.00020 0.00010 2.10860 A21 2.08734 -0.00007 -0.00038 -0.00028 -0.00066 2.08668 A22 2.10973 0.00003 -0.00006 0.00013 0.00007 2.10980 A23 2.08652 0.00004 0.00044 0.00014 0.00058 2.08710 A24 2.08693 -0.00007 -0.00038 -0.00027 -0.00065 2.08628 A25 2.09297 0.00001 0.00011 -0.00006 0.00004 2.09302 A26 2.09649 -0.00003 -0.00045 -0.00011 -0.00056 2.09593 A27 2.09372 0.00003 0.00035 0.00017 0.00052 2.09424 A28 2.08869 0.00001 0.00009 -0.00005 0.00004 2.08874 A29 2.09872 -0.00004 -0.00043 -0.00011 -0.00055 2.09817 A30 2.09577 0.00002 0.00034 0.00016 0.00050 2.09627 A31 2.03996 0.00002 -0.00082 0.00027 -0.00055 2.03941 A32 1.72993 -0.00012 -0.00058 -0.00034 -0.00092 1.72900 A33 1.85904 0.00008 -0.00075 0.00079 0.00004 1.85908 A34 1.90177 0.00005 0.00126 0.00010 0.00136 1.90313 D1 -2.42935 -0.00001 -0.00116 -0.00054 -0.00171 -2.43106 D2 0.73180 -0.00001 -0.00024 -0.00010 -0.00035 0.73145 D3 -0.42063 -0.00001 -0.00153 -0.00015 -0.00168 -0.42231 D4 2.74051 -0.00001 -0.00061 0.00029 -0.00031 2.74020 D5 1.71362 0.00003 -0.00111 -0.00021 -0.00132 1.71230 D6 -1.40842 0.00004 -0.00019 0.00023 0.00005 -1.40837 D7 1.00468 0.00003 0.00136 -0.00034 0.00102 1.00570 D8 3.11590 0.00001 0.00065 0.00012 0.00076 3.11667 D9 -1.15194 -0.00001 0.00207 -0.00071 0.00137 -1.15056 D10 0.02254 0.00000 0.00143 0.00157 0.00300 0.02554 D11 -3.13092 0.00000 0.00159 0.00098 0.00257 -3.12835 D12 -3.13909 0.00000 0.00049 0.00112 0.00161 -3.13748 D13 -0.00936 0.00000 0.00065 0.00053 0.00118 -0.00818 D14 -0.01330 0.00000 -0.00132 -0.00071 -0.00204 -0.01534 D15 3.12731 0.00000 -0.00117 -0.00079 -0.00196 3.12535 D16 -3.13606 0.00000 -0.00044 -0.00028 -0.00072 -3.13678 D17 0.00455 0.00000 -0.00028 -0.00037 -0.00065 0.00391 D18 -2.30259 -0.00003 -0.00045 -0.00229 -0.00274 -2.30533 D19 -0.16426 -0.00008 -0.00160 -0.00216 -0.00376 -0.16803 D20 1.95334 -0.00009 -0.00127 -0.00279 -0.00406 1.94928 D21 0.85066 -0.00003 -0.00062 -0.00170 -0.00231 0.84834 D22 2.98899 -0.00008 -0.00176 -0.00157 -0.00334 2.98565 D23 -1.17660 -0.00008 -0.00143 -0.00220 -0.00364 -1.18024 D24 0.00811 0.00000 -0.00053 -0.00031 -0.00084 0.00726 D25 -3.13839 0.00000 -0.00045 -0.00013 -0.00058 -3.13897 D26 3.13863 0.00000 -0.00038 -0.00087 -0.00125 3.13738 D27 -0.00787 0.00000 -0.00029 -0.00069 -0.00098 -0.00885 D28 0.57344 0.00002 0.00132 0.00122 0.00254 0.57597 D29 -1.39893 -0.00002 0.00040 0.00101 0.00141 -1.39752 D30 2.72959 0.00001 0.00029 0.00160 0.00189 2.73148 D31 0.75722 -0.00003 -0.00063 0.00139 0.00076 0.75799 D32 -1.56661 0.00002 0.00110 0.00170 0.00280 -1.56380 D33 2.74421 -0.00001 0.00018 0.00149 0.00168 2.74589 D34 0.00175 0.00000 -0.00023 -0.00003 -0.00025 0.00150 D35 -3.13995 -0.00001 -0.00026 -0.00005 -0.00032 -3.14026 D36 -3.14082 0.00000 -0.00007 -0.00011 -0.00018 -3.14100 D37 0.00066 0.00000 -0.00011 -0.00013 -0.00024 0.00042 D38 -0.00186 0.00000 0.00003 -0.00008 -0.00005 -0.00191 D39 3.13803 0.00000 0.00000 -0.00012 -0.00012 3.13791 D40 -3.13855 0.00000 -0.00006 -0.00026 -0.00032 -3.13887 D41 0.00134 0.00000 -0.00009 -0.00030 -0.00039 0.00095 D42 -0.00310 0.00000 0.00035 0.00025 0.00060 -0.00250 D43 3.13860 0.00000 0.00038 0.00028 0.00066 3.13926 D44 3.14019 0.00000 0.00038 0.00029 0.00067 3.14086 D45 -0.00129 0.00001 0.00041 0.00032 0.00073 -0.00056 D46 -1.02674 0.00000 -0.00110 -0.00004 -0.00114 -1.02788 D47 0.91187 0.00006 -0.00178 0.00071 -0.00107 0.91079 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.006520 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-2.081310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381619 1.726903 -0.120692 2 6 0 0.753540 0.741703 -0.055278 3 6 0 0.569165 -0.648258 -0.127421 4 6 0 -0.759513 -1.301384 -0.307470 5 1 0 2.190529 2.343313 0.171471 6 1 0 -0.131746 2.616824 -0.735850 7 6 0 2.048659 1.264469 0.111022 8 6 0 1.694822 -1.493530 -0.040923 9 1 0 -0.879272 -2.123634 0.429648 10 6 0 2.973588 -0.966592 0.122487 11 6 0 3.152969 0.420051 0.200578 12 1 0 1.562295 -2.572762 -0.098319 13 1 0 3.833254 -1.631347 0.191198 14 1 0 4.150596 0.834985 0.330432 15 8 0 -1.533113 1.209694 -0.788538 16 16 0 -2.207202 -0.201592 -0.160920 17 8 0 -2.448763 -0.019406 1.273700 18 1 0 -0.679647 2.056364 0.898245 19 1 0 -0.808360 -1.776294 -1.308714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504488 0.000000 3 C 2.558403 1.403991 0.000000 4 C 3.057484 2.554825 1.491434 0.000000 5 H 2.661066 2.163679 3.415795 4.713380 0.000000 6 H 1.110322 2.182427 3.394440 3.991234 2.508187 7 C 2.484711 1.406511 2.429872 3.826821 1.089811 8 C 3.832644 2.425383 1.410344 2.476233 3.874558 9 H 3.921372 3.333374 2.141268 1.110756 5.426228 10 C 4.309463 2.806864 2.438246 3.772664 3.401625 11 C 3.782114 2.434375 2.815121 4.304528 2.150831 12 H 4.718731 3.411981 2.165842 2.655360 4.963392 13 H 5.398173 3.895736 3.423778 4.631528 4.300798 14 H 4.641122 3.420156 3.903369 5.392602 2.478343 15 O 1.428097 2.446522 2.882471 2.671217 4.009018 16 S 2.655836 3.109174 2.812267 1.823958 5.091863 17 O 3.044175 3.549678 3.386220 2.645209 5.321690 18 H 1.111575 2.166002 3.150635 3.568557 2.974635 19 H 3.723693 3.217288 2.136702 1.109241 5.306171 6 7 8 9 10 6 H 0.000000 7 C 2.701892 0.000000 8 C 4.551295 2.784752 0.000000 9 H 4.938534 4.489269 2.691547 0.000000 10 C 4.818788 2.415214 1.392698 4.034554 0.000000 11 C 4.061042 1.393040 2.417913 4.773025 1.400377 12 H 5.496183 3.873591 1.088853 2.538053 2.149485 13 H 5.884522 3.402493 2.155403 4.744165 1.088873 14 H 4.759240 2.156557 3.404513 5.836338 2.162005 15 O 1.986610 3.693413 4.276204 3.608679 5.086900 16 S 3.547045 4.509505 4.112092 2.409650 5.244629 17 O 4.044325 4.819435 4.590269 2.757445 5.623553 18 H 1.812340 2.947961 4.372858 4.210916 4.804809 19 H 4.481681 4.407317 2.820137 1.774141 4.123965 11 12 13 14 15 11 C 0.000000 12 H 3.402427 0.000000 13 H 2.161276 2.475345 0.000000 14 H 1.088252 4.300682 2.490560 0.000000 15 O 4.853993 4.936085 6.150553 5.804917 0.000000 16 S 5.408193 4.453703 6.217338 6.460458 1.685239 17 O 5.720499 4.948803 6.575249 6.720958 2.569422 18 H 4.225305 5.239108 5.870724 5.014522 2.071350 19 H 4.774308 2.778385 4.880095 5.839249 3.116404 16 17 18 19 16 S 0.000000 17 O 1.466178 0.000000 18 H 2.924657 2.753099 0.000000 19 H 2.398724 3.527951 4.424534 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501288 1.653500 -0.062328 2 6 0 0.686951 0.731212 -0.031417 3 6 0 0.579728 -0.663635 -0.150142 4 6 0 -0.711217 -1.383115 -0.350603 5 1 0 2.033581 2.401624 0.247552 6 1 0 -0.302992 2.576076 -0.647434 7 6 0 1.951578 1.319205 0.150948 8 6 0 1.750783 -1.447526 -0.093434 9 1 0 -0.782987 -2.235032 0.358528 10 6 0 2.998842 -0.856181 0.086202 11 6 0 3.101280 0.534878 0.210765 12 1 0 1.678140 -2.529916 -0.187010 13 1 0 3.894251 -1.474109 0.131513 14 1 0 4.074745 0.999971 0.353406 15 8 0 -1.624319 1.095868 -0.745929 16 16 0 -2.217225 -0.370947 -0.165459 17 8 0 -2.464227 -0.250728 1.274755 18 1 0 -0.814080 1.931506 0.967464 19 1 0 -0.736646 -1.826118 -1.367223 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2280725 0.7181659 0.5971624 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 342.4304518993 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 -0.000038 0.000041 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779197646435E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 -0.000052375 -0.000179558 -0.000148287 2 6 0.000149596 0.000095998 -0.000023862 3 6 0.000021430 -0.000156287 0.000010881 4 6 0.000106628 0.000098211 0.000013019 5 1 0.000007244 0.000020743 0.000003214 6 1 0.000006710 0.000050677 0.000018815 7 6 -0.000177675 -0.000041671 -0.000007522 8 6 -0.000156261 0.000086890 0.000028982 9 1 -0.000006896 -0.000070924 -0.000007023 10 6 0.000075377 0.000047098 0.000010947 11 6 0.000085336 -0.000067267 0.000002272 12 1 -0.000002090 -0.000013616 -0.000002940 13 1 -0.000007251 -0.000010232 0.000001631 14 1 -0.000009255 0.000009816 -0.000000507 15 8 0.000061281 0.000093386 0.000093053 16 16 -0.000067430 -0.000145606 0.000308568 17 8 0.000000038 0.000046015 -0.000251401 18 1 -0.000008305 0.000088166 0.000024376 19 1 -0.000026101 0.000048161 -0.000074214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308568 RMS 0.000089326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240278 RMS 0.000042245 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 8 9 10 11 12 13 DE= -2.88D-06 DEPred=-2.08D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 2.9549D+00 3.7684D-02 Trust test= 1.39D+00 RLast= 1.26D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00340 0.00884 0.01625 0.01662 0.01781 Eigenvalues --- 0.01864 0.01985 0.02013 0.02070 0.02169 Eigenvalues --- 0.02365 0.04816 0.06276 0.07097 0.07880 Eigenvalues --- 0.08000 0.10869 0.11773 0.11941 0.12207 Eigenvalues --- 0.14299 0.15152 0.16000 0.16001 0.16169 Eigenvalues --- 0.20120 0.20168 0.21998 0.22721 0.24193 Eigenvalues --- 0.24710 0.28660 0.29687 0.34703 0.34749 Eigenvalues --- 0.34998 0.35222 0.35911 0.36498 0.37218 Eigenvalues --- 0.37285 0.38027 0.38808 0.42405 0.43863 Eigenvalues --- 0.48123 0.50790 0.51369 0.57798 0.72019 Eigenvalues --- 0.91235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.33402634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88717 -0.86684 -0.21165 0.25778 -0.06645 Iteration 1 RMS(Cart)= 0.00194920 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84307 0.00001 0.00025 -0.00011 0.00014 2.84321 R2 2.09820 0.00003 -0.00002 0.00008 0.00006 2.09826 R3 2.69871 -0.00008 -0.00054 0.00002 -0.00051 2.69820 R4 2.10057 0.00005 -0.00008 0.00015 0.00006 2.10063 R5 2.65316 0.00004 0.00057 0.00005 0.00062 2.65377 R6 2.65792 -0.00011 -0.00045 -0.00015 -0.00061 2.65731 R7 2.81840 -0.00005 -0.00008 -0.00007 -0.00015 2.81825 R8 2.66516 -0.00012 -0.00023 -0.00039 -0.00062 2.66454 R9 2.09903 0.00005 0.00009 -0.00005 0.00004 2.09907 R10 3.44678 0.00001 0.00048 -0.00021 0.00027 3.44705 R11 2.09616 0.00005 -0.00025 0.00015 -0.00009 2.09607 R12 2.05944 0.00002 0.00000 0.00006 0.00006 2.05950 R13 2.63246 0.00008 0.00048 0.00008 0.00056 2.63303 R14 2.63182 0.00007 0.00048 0.00006 0.00054 2.63236 R15 2.05763 0.00001 0.00004 -0.00001 0.00003 2.05767 R16 2.64633 -0.00003 -0.00047 -0.00004 -0.00051 2.64582 R17 2.05767 0.00000 0.00000 -0.00002 -0.00002 2.05766 R18 2.05650 0.00000 -0.00002 -0.00002 -0.00003 2.05646 R19 3.18464 0.00007 0.00054 0.00016 0.00071 3.18535 R20 2.77067 -0.00024 -0.00051 -0.00018 -0.00068 2.76999 A1 1.95967 0.00000 -0.00012 -0.00001 -0.00013 1.95954 A2 1.97311 0.00001 0.00054 0.00004 0.00058 1.97369 A3 1.93535 0.00003 -0.00010 -0.00023 -0.00033 1.93502 A4 1.78507 0.00002 0.00009 0.00029 0.00038 1.78546 A5 1.90778 -0.00005 -0.00025 -0.00036 -0.00062 1.90716 A6 1.89635 -0.00001 -0.00016 0.00030 0.00014 1.89649 A7 2.14955 -0.00003 -0.00029 -0.00010 -0.00038 2.14916 A8 2.04487 0.00002 0.00033 0.00002 0.00036 2.04523 A9 2.08858 0.00001 -0.00006 0.00007 0.00001 2.08859 A10 2.16125 0.00000 -0.00011 -0.00009 -0.00022 2.16103 A11 2.07760 0.00000 -0.00010 -0.00001 -0.00011 2.07749 A12 2.04428 0.00000 0.00021 0.00010 0.00031 2.04459 A13 1.91783 0.00000 0.00009 0.00024 0.00034 1.91817 A14 2.01899 0.00004 0.00023 -0.00009 0.00014 2.01913 A15 1.91313 0.00000 -0.00016 -0.00006 -0.00022 1.91291 A16 1.88332 -0.00002 -0.00043 0.00022 -0.00021 1.88310 A17 1.85180 0.00001 0.00063 0.00002 0.00066 1.85246 A18 1.87101 -0.00004 -0.00033 -0.00034 -0.00067 1.87034 A19 2.08790 0.00000 0.00023 0.00010 0.00033 2.08823 A20 2.10860 0.00002 0.00014 -0.00005 0.00009 2.10869 A21 2.08668 -0.00001 -0.00038 -0.00005 -0.00042 2.08626 A22 2.10980 0.00002 0.00009 0.00004 0.00013 2.10993 A23 2.08710 -0.00001 0.00027 -0.00002 0.00026 2.08735 A24 2.08628 -0.00001 -0.00036 -0.00002 -0.00038 2.08590 A25 2.09302 -0.00002 -0.00004 0.00001 -0.00003 2.09299 A26 2.09593 0.00000 -0.00031 -0.00009 -0.00040 2.09553 A27 2.09424 0.00002 0.00035 0.00008 0.00043 2.09466 A28 2.08874 -0.00003 -0.00003 -0.00006 -0.00009 2.08865 A29 2.09817 0.00000 -0.00031 -0.00006 -0.00037 2.09780 A30 2.09627 0.00003 0.00034 0.00012 0.00046 2.09673 A31 2.03941 0.00005 0.00040 -0.00027 0.00014 2.03955 A32 1.72900 -0.00006 -0.00040 -0.00046 -0.00086 1.72815 A33 1.85908 0.00012 0.00044 0.00042 0.00086 1.85995 A34 1.90313 -0.00003 0.00066 -0.00033 0.00033 1.90346 D1 -2.43106 0.00000 -0.00044 -0.00034 -0.00078 -2.43184 D2 0.73145 -0.00001 0.00015 -0.00012 0.00003 0.73148 D3 -0.42231 0.00003 -0.00005 0.00005 0.00000 -0.42231 D4 2.74020 0.00002 0.00054 0.00027 0.00080 2.74101 D5 1.71230 0.00004 0.00006 0.00030 0.00035 1.71266 D6 -1.40837 0.00003 0.00065 0.00052 0.00116 -1.40721 D7 1.00570 0.00000 -0.00072 0.00019 -0.00053 1.00517 D8 3.11667 0.00002 -0.00053 0.00038 -0.00015 3.11652 D9 -1.15056 -0.00003 -0.00083 0.00023 -0.00061 -1.15117 D10 0.02554 0.00000 0.00175 0.00096 0.00271 0.02825 D11 -3.12835 -0.00001 0.00129 0.00052 0.00181 -3.12654 D12 -3.13748 0.00001 0.00115 0.00074 0.00189 -3.13559 D13 -0.00818 0.00000 0.00070 0.00029 0.00099 -0.00719 D14 -0.01534 0.00000 -0.00097 -0.00034 -0.00132 -0.01665 D15 3.12535 0.00000 -0.00103 -0.00038 -0.00140 3.12395 D16 -3.13678 0.00000 -0.00040 -0.00013 -0.00053 -3.13731 D17 0.00391 0.00000 -0.00045 -0.00016 -0.00062 0.00329 D18 -2.30533 -0.00004 -0.00209 -0.00247 -0.00455 -2.30988 D19 -0.16803 -0.00003 -0.00242 -0.00205 -0.00447 -0.17249 D20 1.94928 -0.00005 -0.00282 -0.00260 -0.00542 1.94386 D21 0.84834 -0.00004 -0.00164 -0.00203 -0.00367 0.84468 D22 2.98565 -0.00003 -0.00196 -0.00161 -0.00358 2.98207 D23 -1.18024 -0.00005 -0.00237 -0.00216 -0.00453 -1.18477 D24 0.00726 0.00000 -0.00042 -0.00016 -0.00059 0.00668 D25 -3.13897 0.00000 -0.00031 -0.00008 -0.00039 -3.13936 D26 3.13738 0.00000 -0.00085 -0.00058 -0.00143 3.13595 D27 -0.00885 0.00000 -0.00074 -0.00050 -0.00124 -0.01009 D28 0.57597 0.00000 0.00118 0.00189 0.00307 0.57904 D29 -1.39752 0.00003 0.00048 0.00230 0.00279 -1.39474 D30 2.73148 0.00002 0.00112 0.00232 0.00344 2.73493 D31 0.75799 0.00004 0.00043 0.00273 0.00316 0.76115 D32 -1.56380 0.00000 0.00149 0.00229 0.00377 -1.56003 D33 2.74589 0.00003 0.00080 0.00270 0.00349 2.74938 D34 0.00150 0.00000 -0.00008 -0.00010 -0.00018 0.00132 D35 -3.14026 0.00000 -0.00010 0.00002 -0.00008 -3.14035 D36 -3.14100 0.00000 -0.00013 -0.00013 -0.00026 -3.14126 D37 0.00042 0.00000 -0.00015 -0.00001 -0.00017 0.00025 D38 -0.00191 0.00000 -0.00011 -0.00010 -0.00021 -0.00212 D39 3.13791 0.00000 -0.00017 0.00002 -0.00015 3.13776 D40 -3.13887 0.00000 -0.00022 -0.00018 -0.00040 -3.13927 D41 0.00095 0.00000 -0.00028 -0.00006 -0.00034 0.00061 D42 -0.00250 0.00000 0.00036 0.00023 0.00059 -0.00191 D43 3.13926 0.00000 0.00038 0.00011 0.00049 3.13976 D44 3.14086 0.00000 0.00042 0.00011 0.00053 3.14139 D45 -0.00056 0.00000 0.00044 -0.00001 0.00043 -0.00013 D46 -1.02788 0.00000 0.00035 -0.00103 -0.00068 -1.02856 D47 0.91079 0.00009 0.00086 -0.00087 0.00000 0.91079 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.008106 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-8.453619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381876 1.726687 -0.120863 2 6 0 0.753723 0.741847 -0.056024 3 6 0 0.569154 -0.648464 -0.127278 4 6 0 -0.759418 -1.301165 -0.308986 5 1 0 2.191022 2.343352 0.168949 6 1 0 -0.132480 2.616689 -0.736150 7 6 0 2.048626 1.264480 0.109664 8 6 0 1.694443 -1.493522 -0.039259 9 1 0 -0.879169 -2.125883 0.425403 10 6 0 2.973512 -0.966542 0.124098 11 6 0 3.153105 0.419909 0.200305 12 1 0 1.562145 -2.572859 -0.095533 13 1 0 3.832722 -1.631737 0.194089 14 1 0 4.150596 0.835294 0.329620 15 8 0 -1.534035 1.209551 -0.787034 16 16 0 -2.207477 -0.202139 -0.158623 17 8 0 -2.447278 -0.020672 1.276015 18 1 0 -0.678515 2.056686 0.898341 19 1 0 -0.808619 -1.772004 -1.312078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504560 0.000000 3 C 2.558484 1.404317 0.000000 4 C 3.057092 2.554894 1.491355 0.000000 5 H 2.661592 2.163622 3.416016 4.713387 0.000000 6 H 1.110351 2.182421 3.394736 3.990626 2.508501 7 C 2.484777 1.406190 2.429883 3.826606 1.089842 8 C 3.832428 2.425305 1.410016 2.476123 3.874472 9 H 3.922754 3.334963 2.141463 1.110778 5.428250 10 C 4.309538 2.806866 2.438299 3.772837 3.401426 11 C 3.782448 2.434417 2.815232 4.304569 2.150865 12 H 4.718682 3.412094 2.165719 2.655640 4.963322 13 H 5.398245 3.895727 3.423591 4.631426 4.300830 14 H 4.641209 3.419971 3.903462 5.392634 2.477899 15 O 1.427825 2.446827 2.882864 2.670629 4.009421 16 S 2.656052 3.109717 2.812449 1.824100 5.092506 17 O 3.044735 3.549954 3.385590 2.645896 5.322408 18 H 1.111607 2.165853 3.150620 3.569222 2.974631 19 H 3.720476 3.215281 2.136435 1.109191 5.303531 6 7 8 9 10 6 H 0.000000 7 C 2.702053 0.000000 8 C 4.551608 2.784636 0.000000 9 H 4.939507 4.490683 2.690589 0.000000 10 C 4.819414 2.415177 1.392986 4.034602 0.000000 11 C 4.061756 1.393338 2.417913 4.773988 1.400109 12 H 5.496686 3.873492 1.088871 2.535977 2.149523 13 H 5.885346 3.402675 2.155410 4.743375 1.088864 14 H 4.759619 2.156585 3.404723 5.837489 2.162030 15 O 1.986701 3.693582 4.276546 3.608874 5.087586 16 S 3.547526 4.509696 4.111799 2.409622 5.244701 17 O 4.045092 4.819247 4.588364 2.759424 5.621970 18 H 1.811993 2.947354 4.371956 4.214002 4.803817 19 H 4.477665 4.405160 2.821869 1.774556 4.125033 11 12 13 14 15 11 C 0.000000 12 H 3.402254 0.000000 13 H 2.161289 2.474896 0.000000 14 H 1.088234 4.300737 2.491115 0.000000 15 O 4.854654 4.936713 6.151228 5.805344 0.000000 16 S 5.408476 4.453577 6.217086 6.460629 1.685613 17 O 5.719752 4.946745 6.573013 6.720140 2.569753 18 H 4.224643 5.238419 5.869557 5.013537 2.071241 19 H 4.773578 2.782423 4.881625 5.838407 3.113129 16 17 18 19 16 S 0.000000 17 O 1.465818 0.000000 18 H 2.925267 2.754374 0.000000 19 H 2.398278 3.528540 4.422867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501239 1.653632 -0.062284 2 6 0 0.687260 0.731532 -0.032209 3 6 0 0.579663 -0.663615 -0.150918 4 6 0 -0.711275 -1.382276 -0.353759 5 1 0 2.034407 2.401528 0.246300 6 1 0 -0.303134 2.576584 -0.646915 7 6 0 1.951729 1.319085 0.150192 8 6 0 1.750201 -1.447592 -0.092877 9 1 0 -0.783216 -2.236976 0.352032 10 6 0 2.998614 -0.856499 0.087356 11 6 0 3.101469 0.534352 0.210888 12 1 0 1.677639 -2.530044 -0.186002 13 1 0 3.893484 -1.475109 0.133772 14 1 0 4.074814 0.999661 0.353514 15 8 0 -1.624863 1.096574 -0.744805 16 16 0 -2.217476 -0.370886 -0.164578 17 8 0 -2.463001 -0.252111 1.275641 18 1 0 -0.812870 1.931676 0.967885 19 1 0 -0.737121 -1.820559 -1.372359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2276020 0.7181803 0.5971921 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 342.4288540605 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000227 -0.000051 0.000028 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779215219642E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092071 -0.000091754 -0.000078259 2 6 -0.000017761 -0.000059683 -0.000021288 3 6 0.000013213 0.000038607 -0.000004750 4 6 -0.000014928 0.000113603 0.000101680 5 1 -0.000012774 0.000009746 0.000002149 6 1 -0.000012320 0.000029316 -0.000013802 7 6 -0.000012613 -0.000034683 0.000021640 8 6 0.000012802 0.000033752 0.000033792 9 1 0.000012163 -0.000065766 -0.000053833 10 6 -0.000021387 -0.000047448 -0.000003469 11 6 -0.000006756 0.000047373 -0.000000706 12 1 -0.000012332 -0.000008743 -0.000000923 13 1 0.000007787 0.000006196 -0.000000503 14 1 0.000002146 -0.000009057 0.000002155 15 8 -0.000059247 -0.000000119 0.000073811 16 16 0.000069008 -0.000093887 0.000010314 17 8 -0.000008464 0.000069772 -0.000010270 18 1 -0.000020430 0.000068413 0.000031085 19 1 -0.000010179 -0.000005639 -0.000088821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113603 RMS 0.000044490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083170 RMS 0.000022551 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 8 9 10 11 12 13 14 DE= -1.76D-06 DEPred=-8.45D-07 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.9549D+00 4.4502D-02 Trust test= 2.08D+00 RLast= 1.48D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00604 0.01213 0.01638 0.01767 Eigenvalues --- 0.01859 0.01974 0.02011 0.02069 0.02172 Eigenvalues --- 0.02364 0.04789 0.06282 0.07298 0.07658 Eigenvalues --- 0.08270 0.10979 0.11721 0.12158 0.12281 Eigenvalues --- 0.13898 0.15786 0.16000 0.16010 0.16170 Eigenvalues --- 0.19192 0.21733 0.22010 0.23061 0.24214 Eigenvalues --- 0.24737 0.29338 0.32138 0.34689 0.34741 Eigenvalues --- 0.34967 0.35220 0.36072 0.36707 0.37203 Eigenvalues --- 0.37346 0.38531 0.38693 0.42381 0.44505 Eigenvalues --- 0.48123 0.50409 0.51265 0.58226 0.72172 Eigenvalues --- 0.92947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.35653085D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28383 -1.40362 0.04440 0.12718 -0.05180 Iteration 1 RMS(Cart)= 0.00337663 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84321 -0.00002 0.00015 -0.00003 0.00012 2.84333 R2 2.09826 0.00003 0.00007 0.00005 0.00012 2.09838 R3 2.69820 -0.00001 -0.00053 -0.00003 -0.00056 2.69764 R4 2.10063 0.00005 0.00017 0.00007 0.00024 2.10087 R5 2.65377 -0.00006 0.00054 0.00002 0.00056 2.65433 R6 2.65731 -0.00003 -0.00061 -0.00006 -0.00068 2.65664 R7 2.81825 -0.00001 -0.00017 -0.00006 -0.00023 2.81802 R8 2.66454 -0.00001 -0.00064 0.00012 -0.00052 2.66402 R9 2.09907 0.00001 0.00011 -0.00013 -0.00002 2.09905 R10 3.44705 -0.00004 0.00015 -0.00011 0.00004 3.44709 R11 2.09607 0.00008 0.00008 0.00012 0.00019 2.09626 R12 2.05950 0.00001 0.00011 -0.00003 0.00008 2.05958 R13 2.63303 -0.00001 0.00055 0.00006 0.00061 2.63364 R14 2.63236 -0.00002 0.00053 0.00005 0.00058 2.63294 R15 2.05767 0.00001 0.00007 0.00001 0.00009 2.05775 R16 2.64582 0.00002 -0.00052 -0.00009 -0.00061 2.64521 R17 2.05766 0.00000 -0.00003 0.00000 -0.00003 2.05763 R18 2.05646 0.00000 -0.00005 -0.00001 -0.00006 2.05640 R19 3.18535 -0.00003 0.00059 0.00000 0.00059 3.18594 R20 2.76999 0.00000 -0.00071 -0.00004 -0.00075 2.76925 A1 1.95954 0.00002 0.00002 0.00006 0.00008 1.95962 A2 1.97369 -0.00002 0.00057 0.00047 0.00103 1.97472 A3 1.93502 0.00003 -0.00010 -0.00017 -0.00028 1.93474 A4 1.78546 0.00000 0.00043 -0.00004 0.00040 1.78585 A5 1.90716 -0.00003 -0.00099 -0.00005 -0.00103 1.90613 A6 1.89649 -0.00002 0.00005 -0.00028 -0.00023 1.89626 A7 2.14916 0.00002 -0.00041 0.00023 -0.00019 2.14897 A8 2.04523 -0.00002 0.00039 -0.00017 0.00023 2.04546 A9 2.08859 0.00001 0.00000 -0.00006 -0.00006 2.08853 A10 2.16103 0.00000 -0.00024 -0.00017 -0.00041 2.16062 A11 2.07749 0.00001 -0.00013 0.00005 -0.00008 2.07741 A12 2.04459 -0.00001 0.00036 0.00012 0.00048 2.04507 A13 1.91817 -0.00001 0.00053 0.00014 0.00067 1.91884 A14 2.01913 0.00000 0.00009 -0.00018 -0.00010 2.01903 A15 1.91291 0.00001 -0.00023 -0.00013 -0.00036 1.91255 A16 1.88310 0.00003 -0.00005 0.00029 0.00024 1.88335 A17 1.85246 -0.00002 0.00053 -0.00011 0.00042 1.85288 A18 1.87034 -0.00001 -0.00085 0.00000 -0.00084 1.86950 A19 2.08823 -0.00002 0.00027 0.00000 0.00027 2.08850 A20 2.10869 0.00001 0.00013 0.00004 0.00016 2.10886 A21 2.08626 0.00001 -0.00040 -0.00003 -0.00044 2.08582 A22 2.10993 0.00001 0.00018 -0.00004 0.00014 2.11007 A23 2.08735 -0.00001 0.00018 0.00009 0.00027 2.08762 A24 2.08590 0.00001 -0.00036 -0.00005 -0.00041 2.08549 A25 2.09299 -0.00001 -0.00005 -0.00003 -0.00008 2.09291 A26 2.09553 0.00002 -0.00033 0.00000 -0.00033 2.09520 A27 2.09466 0.00000 0.00038 0.00003 0.00041 2.09507 A28 2.08865 -0.00001 -0.00013 0.00005 -0.00007 2.08858 A29 2.09780 0.00001 -0.00030 -0.00004 -0.00034 2.09746 A30 2.09673 0.00000 0.00042 -0.00001 0.00041 2.09715 A31 2.03955 0.00001 0.00007 0.00022 0.00028 2.03984 A32 1.72815 -0.00001 -0.00099 -0.00007 -0.00107 1.72708 A33 1.85995 0.00007 0.00128 0.00021 0.00149 1.86143 A34 1.90346 -0.00004 -0.00008 0.00013 0.00006 1.90352 D1 -2.43184 0.00002 -0.00073 0.00137 0.00064 -2.43120 D2 0.73148 0.00002 0.00000 0.00158 0.00158 0.73306 D3 -0.42231 0.00003 0.00020 0.00167 0.00187 -0.42044 D4 2.74101 0.00003 0.00094 0.00188 0.00282 2.74382 D5 1.71266 0.00002 0.00060 0.00151 0.00212 1.71477 D6 -1.40721 0.00002 0.00134 0.00172 0.00306 -1.40415 D7 1.00517 -0.00002 -0.00048 -0.00184 -0.00232 1.00285 D8 3.11652 0.00000 0.00011 -0.00155 -0.00144 3.11507 D9 -1.15117 -0.00004 -0.00078 -0.00173 -0.00251 -1.15368 D10 0.02825 -0.00001 0.00274 0.00057 0.00330 0.03155 D11 -3.12654 0.00000 0.00167 0.00033 0.00199 -3.12455 D12 -3.13559 0.00000 0.00199 0.00035 0.00234 -3.13324 D13 -0.00719 0.00000 0.00092 0.00011 0.00103 -0.00616 D14 -0.01665 0.00000 -0.00118 -0.00025 -0.00144 -0.01809 D15 3.12395 0.00000 -0.00130 -0.00027 -0.00157 3.12238 D16 -3.13731 0.00000 -0.00047 -0.00006 -0.00053 -3.13784 D17 0.00329 0.00000 -0.00058 -0.00007 -0.00066 0.00264 D18 -2.30988 -0.00004 -0.00533 -0.00285 -0.00818 -2.31806 D19 -0.17249 -0.00001 -0.00490 -0.00249 -0.00740 -0.17989 D20 1.94386 -0.00002 -0.00614 -0.00273 -0.00886 1.93499 D21 0.84468 -0.00004 -0.00428 -0.00261 -0.00689 0.83779 D22 2.98207 -0.00002 -0.00385 -0.00225 -0.00611 2.97597 D23 -1.18477 -0.00002 -0.00509 -0.00249 -0.00757 -1.19234 D24 0.00668 0.00000 -0.00053 -0.00008 -0.00061 0.00607 D25 -3.13936 0.00000 -0.00028 -0.00017 -0.00045 -3.13981 D26 3.13595 0.00000 -0.00153 -0.00031 -0.00184 3.13411 D27 -0.01009 0.00000 -0.00128 -0.00040 -0.00168 -0.01177 D28 0.57904 0.00002 0.00362 0.00205 0.00567 0.58471 D29 -1.39474 0.00004 0.00371 0.00187 0.00558 -1.38916 D30 2.73493 0.00002 0.00434 0.00233 0.00667 2.74160 D31 0.76115 0.00005 0.00443 0.00215 0.00658 0.76773 D32 -1.56003 0.00001 0.00452 0.00234 0.00686 -1.55317 D33 2.74938 0.00003 0.00460 0.00216 0.00677 2.75615 D34 0.00132 0.00000 -0.00017 0.00000 -0.00017 0.00115 D35 -3.14035 0.00000 -0.00004 -0.00005 -0.00009 -3.14044 D36 -3.14126 0.00000 -0.00028 -0.00002 -0.00029 -3.14156 D37 0.00025 0.00000 -0.00016 -0.00006 -0.00022 0.00004 D38 -0.00212 0.00000 -0.00022 0.00001 -0.00021 -0.00233 D39 3.13776 0.00000 -0.00013 -0.00006 -0.00019 3.13757 D40 -3.13927 0.00000 -0.00047 0.00010 -0.00037 -3.13964 D41 0.00061 0.00000 -0.00038 0.00003 -0.00035 0.00026 D42 -0.00191 0.00000 0.00057 0.00003 0.00060 -0.00131 D43 3.13976 0.00000 0.00044 0.00008 0.00052 3.14028 D44 3.14139 0.00000 0.00048 0.00010 0.00058 -3.14121 D45 -0.00013 0.00000 0.00035 0.00015 0.00050 0.00038 D46 -1.02856 -0.00001 -0.00107 0.00003 -0.00104 -1.02960 D47 0.91079 0.00006 -0.00012 0.00027 0.00015 0.91094 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014415 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-1.151370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382181 1.726463 -0.121865 2 6 0 0.753698 0.741840 -0.057167 3 6 0 0.569025 -0.648817 -0.127215 4 6 0 -0.759369 -1.300905 -0.311399 5 1 0 2.191171 2.343270 0.166069 6 1 0 -0.133750 2.615808 -0.738603 7 6 0 2.048306 1.264341 0.108189 8 6 0 1.693970 -1.493641 -0.037027 9 1 0 -0.878613 -2.130299 0.417775 10 6 0 2.973295 -0.966551 0.126579 11 6 0 3.152983 0.419682 0.200551 12 1 0 1.561956 -2.573132 -0.091881 13 1 0 3.832066 -1.632093 0.198397 14 1 0 4.150274 0.835564 0.329528 15 8 0 -1.536098 1.209131 -0.784191 16 16 0 -2.207568 -0.203027 -0.153880 17 8 0 -2.443142 -0.021936 1.281103 18 1 0 -0.676433 2.058723 0.897435 19 1 0 -0.809407 -1.764912 -1.317741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504623 0.000000 3 C 2.558667 1.404613 0.000000 4 C 3.056657 2.554763 1.491233 0.000000 5 H 2.661860 2.163502 3.416131 4.713138 0.000000 6 H 1.110414 2.182584 3.394917 3.989304 2.509574 7 C 2.484704 1.405831 2.429786 3.826171 1.089884 8 C 3.832319 2.425261 1.409738 2.476146 3.874318 9 H 3.925846 3.337543 2.141836 1.110769 5.431367 10 C 4.309672 2.806951 2.438417 3.773115 3.401205 11 C 3.782726 2.434497 2.815308 4.304534 2.150922 12 H 4.718801 3.412261 2.165675 2.656181 4.963210 13 H 5.398365 3.895795 3.423491 4.631507 4.300824 14 H 4.641186 3.419802 3.903504 5.392576 2.477494 15 O 1.427527 2.447466 2.883597 2.669667 4.010212 16 S 2.656312 3.109858 2.812278 1.824123 5.092631 17 O 3.045123 3.548817 3.383710 2.647058 5.321123 18 H 1.111735 2.165807 3.151483 3.571450 2.973048 19 H 3.715150 3.211876 2.136140 1.109293 5.299275 6 7 8 9 10 6 H 0.000000 7 C 2.702756 0.000000 8 C 4.551960 2.784440 0.000000 9 H 4.941413 4.492915 2.688934 0.000000 10 C 4.820328 2.415124 1.393292 4.034389 0.000000 11 C 4.062954 1.393661 2.417843 4.775286 1.399786 12 H 5.497160 3.873340 1.088916 2.532237 2.149582 13 H 5.886452 3.402832 2.155469 4.742028 1.088848 14 H 4.760570 2.156642 3.404847 5.838992 2.161964 15 O 1.986807 3.694232 4.277449 3.609543 5.088980 16 S 3.548021 4.509358 4.111123 2.409831 5.244326 17 O 4.046010 4.816985 4.584657 2.763744 5.618097 18 H 1.811483 2.945871 4.371649 4.221239 4.802813 19 H 4.470192 4.401838 2.825016 1.774913 4.127018 11 12 13 14 15 11 C 0.000000 12 H 3.402031 0.000000 13 H 2.161235 2.474513 0.000000 14 H 1.088201 4.300719 2.491542 0.000000 15 O 4.855969 4.937888 6.152659 5.806440 0.000000 16 S 5.408224 4.453150 6.216390 6.460224 1.685928 17 O 5.716575 4.943126 6.568340 6.716690 2.569765 18 H 4.223331 5.238626 5.868333 5.011560 2.070918 19 H 4.772651 2.789143 4.884628 5.837328 3.107682 16 17 18 19 16 S 0.000000 17 O 1.465423 0.000000 18 H 2.926628 2.756375 0.000000 19 H 2.397688 3.530021 4.420958 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501398 1.653911 -0.063550 2 6 0 0.687248 0.731887 -0.033809 3 6 0 0.579465 -0.663544 -0.152509 4 6 0 -0.711325 -1.381184 -0.358982 5 1 0 2.034632 2.401496 0.244941 6 1 0 -0.303847 2.576657 -0.648813 7 6 0 1.951413 1.319009 0.149316 8 6 0 1.749533 -1.447564 -0.092388 9 1 0 -0.782937 -2.240904 0.340705 10 6 0 2.998181 -0.856647 0.089154 11 6 0 3.101240 0.533958 0.211622 12 1 0 1.677186 -2.530119 -0.185011 13 1 0 3.892544 -1.475831 0.137294 14 1 0 4.074345 0.999536 0.354755 15 8 0 -1.626507 1.097108 -0.743207 16 16 0 -2.217557 -0.371178 -0.162563 17 8 0 -2.459491 -0.253698 1.277968 18 1 0 -0.811213 1.933538 0.966876 19 1 0 -0.737970 -1.811751 -1.380957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2264420 0.7183583 0.5973860 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 342.4337760345 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000131 -0.000026 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779235365153E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.000196914 0.000055607 0.000045789 2 6 -0.000206016 -0.000187178 -0.000025997 3 6 0.000053914 0.000173344 -0.000023678 4 6 -0.000131454 0.000068996 0.000122850 5 1 -0.000026342 -0.000004070 0.000001459 6 1 -0.000017291 -0.000024358 -0.000056894 7 6 0.000199010 -0.000001268 0.000062443 8 6 0.000144299 -0.000009890 0.000043708 9 1 0.000022902 -0.000037285 -0.000090911 10 6 -0.000147705 -0.000181817 -0.000017346 11 6 -0.000108033 0.000212699 -0.000008815 12 1 -0.000025630 0.000014286 -0.000000462 13 1 0.000020424 0.000014161 -0.000004821 14 1 0.000019165 -0.000016222 0.000006758 15 8 -0.000143904 -0.000080564 -0.000000437 16 16 0.000147988 -0.000044194 -0.000269180 17 8 -0.000005245 0.000063785 0.000251683 18 1 -0.000005503 0.000021114 0.000021005 19 1 0.000012507 -0.000037144 -0.000057153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269180 RMS 0.000101319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255180 RMS 0.000045535 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 8 9 10 11 12 13 14 15 DE= -2.01D-06 DEPred=-1.15D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 2.9549D+00 7.8056D-02 Trust test= 1.75D+00 RLast= 2.60D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00466 0.01108 0.01633 0.01767 Eigenvalues --- 0.01859 0.01968 0.02010 0.02069 0.02171 Eigenvalues --- 0.02364 0.04770 0.06219 0.06961 0.07812 Eigenvalues --- 0.08468 0.11048 0.11467 0.11939 0.12221 Eigenvalues --- 0.14156 0.15823 0.16000 0.16004 0.16162 Eigenvalues --- 0.19006 0.21883 0.22006 0.23552 0.24196 Eigenvalues --- 0.24763 0.29324 0.33949 0.34677 0.34783 Eigenvalues --- 0.35016 0.35217 0.36022 0.36792 0.37155 Eigenvalues --- 0.37256 0.38359 0.40059 0.42762 0.44769 Eigenvalues --- 0.48395 0.51154 0.53318 0.59696 0.71960 Eigenvalues --- 1.03170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.86034830D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98963 -0.86762 -0.26811 0.13395 0.01214 Iteration 1 RMS(Cart)= 0.00533416 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00002168 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84333 -0.00006 0.00011 -0.00003 0.00008 2.84340 R2 2.09838 0.00001 0.00014 0.00001 0.00015 2.09853 R3 2.69764 0.00008 -0.00049 -0.00005 -0.00054 2.69710 R4 2.10087 0.00003 0.00031 0.00007 0.00037 2.10125 R5 2.65433 -0.00012 0.00049 0.00003 0.00051 2.65484 R6 2.65664 0.00009 -0.00065 0.00009 -0.00057 2.65607 R7 2.81802 0.00004 -0.00024 -0.00002 -0.00027 2.81775 R8 2.66402 0.00003 -0.00054 -0.00010 -0.00064 2.66338 R9 2.09905 -0.00003 0.00003 -0.00012 -0.00010 2.09895 R10 3.44709 -0.00007 -0.00003 -0.00023 -0.00026 3.44683 R11 2.09626 0.00007 0.00029 0.00011 0.00040 2.09666 R12 2.05958 -0.00001 0.00010 -0.00001 0.00010 2.05968 R13 2.63364 -0.00012 0.00055 0.00001 0.00056 2.63420 R14 2.63294 -0.00012 0.00052 0.00002 0.00054 2.63348 R15 2.05775 -0.00001 0.00010 -0.00002 0.00008 2.05783 R16 2.64521 0.00013 -0.00049 -0.00001 -0.00050 2.64471 R17 2.05763 0.00001 -0.00003 0.00000 -0.00003 2.05760 R18 2.05640 0.00001 -0.00006 0.00001 -0.00005 2.05635 R19 3.18594 -0.00007 0.00046 0.00024 0.00071 3.18665 R20 2.76925 0.00026 -0.00071 -0.00002 -0.00073 2.76852 A1 1.95962 0.00002 0.00014 -0.00002 0.00012 1.95974 A2 1.97472 -0.00003 0.00102 0.00042 0.00143 1.97615 A3 1.93474 0.00000 -0.00014 -0.00017 -0.00031 1.93444 A4 1.78585 -0.00001 0.00043 -0.00007 0.00036 1.78622 A5 1.90613 0.00001 -0.00121 0.00002 -0.00119 1.90494 A6 1.89626 0.00000 -0.00028 -0.00019 -0.00047 1.89580 A7 2.14897 0.00006 -0.00015 0.00019 0.00003 2.14900 A8 2.04546 -0.00006 0.00019 -0.00015 0.00005 2.04551 A9 2.08853 0.00001 -0.00005 -0.00005 -0.00010 2.08843 A10 2.16062 0.00001 -0.00039 -0.00022 -0.00062 2.16000 A11 2.07741 0.00002 -0.00007 0.00006 -0.00001 2.07740 A12 2.04507 -0.00003 0.00045 0.00016 0.00061 2.04568 A13 1.91884 -0.00001 0.00072 0.00030 0.00102 1.91986 A14 2.01903 -0.00005 -0.00011 -0.00039 -0.00053 2.01850 A15 1.91255 0.00002 -0.00035 -0.00012 -0.00046 1.91209 A16 1.88335 0.00005 0.00035 0.00024 0.00060 1.88395 A17 1.85288 -0.00004 0.00028 -0.00009 0.00019 1.85307 A18 1.86950 0.00003 -0.00089 0.00008 -0.00080 1.86870 A19 2.08850 -0.00002 0.00021 0.00004 0.00025 2.08876 A20 2.10886 -0.00002 0.00017 -0.00001 0.00015 2.10901 A21 2.08582 0.00004 -0.00038 -0.00003 -0.00040 2.08542 A22 2.11007 -0.00001 0.00015 -0.00001 0.00013 2.11020 A23 2.08762 -0.00002 0.00020 0.00000 0.00020 2.08782 A24 2.08549 0.00003 -0.00035 0.00001 -0.00033 2.08515 A25 2.09291 0.00000 -0.00009 0.00001 -0.00008 2.09283 A26 2.09520 0.00002 -0.00027 -0.00002 -0.00029 2.09491 A27 2.09507 -0.00002 0.00036 0.00000 0.00037 2.09544 A28 2.08858 0.00000 -0.00010 0.00001 -0.00009 2.08849 A29 2.09746 0.00002 -0.00028 -0.00002 -0.00030 2.09716 A30 2.09715 -0.00002 0.00038 0.00001 0.00039 2.09754 A31 2.03984 -0.00003 0.00037 -0.00010 0.00026 2.04010 A32 1.72708 0.00004 -0.00102 -0.00049 -0.00153 1.72555 A33 1.86143 -0.00001 0.00163 0.00037 0.00200 1.86343 A34 1.90352 -0.00002 -0.00018 0.00000 -0.00018 1.90334 D1 -2.43120 0.00004 0.00092 0.00183 0.00276 -2.42844 D2 0.73306 0.00005 0.00168 0.00216 0.00384 0.73690 D3 -0.42044 0.00003 0.00223 0.00201 0.00424 -0.41620 D4 2.74382 0.00003 0.00299 0.00234 0.00532 2.74914 D5 1.71477 0.00001 0.00249 0.00195 0.00443 1.71921 D6 -1.40415 0.00001 0.00325 0.00227 0.00552 -1.39863 D7 1.00285 -0.00004 -0.00254 -0.00159 -0.00414 0.99871 D8 3.11507 -0.00003 -0.00158 -0.00144 -0.00303 3.11205 D9 -1.15368 -0.00002 -0.00286 -0.00153 -0.00439 -1.15807 D10 0.03155 -0.00001 0.00295 0.00088 0.00383 0.03538 D11 -3.12455 0.00000 0.00165 0.00056 0.00221 -3.12233 D12 -3.13324 -0.00001 0.00218 0.00054 0.00272 -3.13052 D13 -0.00616 0.00000 0.00088 0.00023 0.00111 -0.00505 D14 -0.01809 0.00000 -0.00116 -0.00035 -0.00152 -0.01961 D15 3.12238 0.00000 -0.00131 -0.00039 -0.00169 3.12069 D16 -3.13784 0.00000 -0.00043 -0.00004 -0.00047 -3.13831 D17 0.00264 0.00000 -0.00057 -0.00008 -0.00065 0.00199 D18 -2.31806 -0.00003 -0.00811 -0.00423 -0.01234 -2.33041 D19 -0.17989 -0.00001 -0.00715 -0.00396 -0.01111 -0.19100 D20 1.93499 0.00001 -0.00867 -0.00422 -0.01289 1.92210 D21 0.83779 -0.00004 -0.00683 -0.00392 -0.01075 0.82704 D22 2.97597 -0.00002 -0.00588 -0.00365 -0.00952 2.96644 D23 -1.19234 0.00000 -0.00739 -0.00391 -0.01130 -1.20364 D24 0.00607 0.00000 -0.00049 -0.00021 -0.00070 0.00536 D25 -3.13981 0.00000 -0.00035 -0.00009 -0.00044 -3.14026 D26 3.13411 0.00001 -0.00171 -0.00051 -0.00222 3.13188 D27 -0.01177 0.00001 -0.00157 -0.00039 -0.00196 -0.01373 D28 0.58471 0.00003 0.00557 0.00374 0.00931 0.59402 D29 -1.38916 0.00004 0.00567 0.00383 0.00950 -1.37966 D30 2.74160 0.00003 0.00671 0.00405 0.01075 2.75235 D31 0.76773 0.00004 0.00681 0.00413 0.01095 0.77868 D32 -1.55317 0.00002 0.00677 0.00410 0.01087 -1.54230 D33 2.75615 0.00003 0.00688 0.00418 0.01106 2.76721 D34 0.00115 0.00000 -0.00014 -0.00010 -0.00024 0.00091 D35 -3.14044 0.00000 -0.00004 -0.00003 -0.00007 -3.14051 D36 -3.14156 0.00000 -0.00028 -0.00013 -0.00041 3.14121 D37 0.00004 0.00000 -0.00019 -0.00006 -0.00025 -0.00021 D38 -0.00233 0.00000 -0.00021 0.00003 -0.00018 -0.00251 D39 3.13757 0.00000 -0.00018 0.00009 -0.00009 3.13749 D40 -3.13964 0.00000 -0.00035 -0.00008 -0.00044 -3.14008 D41 0.00026 0.00000 -0.00032 -0.00003 -0.00035 -0.00008 D42 -0.00131 0.00000 0.00053 0.00012 0.00065 -0.00066 D43 3.14028 0.00000 0.00044 0.00005 0.00048 3.14076 D44 -3.14121 0.00000 0.00050 0.00006 0.00056 -3.14065 D45 0.00038 0.00000 0.00040 -0.00001 0.00039 0.00077 D46 -1.02960 -0.00001 -0.00096 -0.00116 -0.00211 -1.03171 D47 0.91094 -0.00002 0.00034 -0.00097 -0.00062 0.91032 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.022354 0.001800 NO RMS Displacement 0.005335 0.001200 NO Predicted change in Energy=-1.481204D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382599 1.726226 -0.124005 2 6 0 0.753377 0.741682 -0.058829 3 6 0 0.568730 -0.649324 -0.127412 4 6 0 -0.759403 -1.300635 -0.315055 5 1 0 2.190898 2.343161 0.163061 6 1 0 -0.135593 2.613760 -0.744061 7 6 0 2.047648 1.264150 0.106730 8 6 0 1.693220 -1.493862 -0.034188 9 1 0 -0.877501 -2.137239 0.405946 10 6 0 2.972700 -0.966631 0.130166 11 6 0 3.152465 0.419458 0.201578 12 1 0 1.561429 -2.573501 -0.087434 13 1 0 3.831023 -1.632462 0.204391 14 1 0 4.149504 0.835845 0.330642 15 8 0 -1.539456 1.208166 -0.779993 16 16 0 -2.207367 -0.204415 -0.145862 17 8 0 -2.434786 -0.023223 1.290029 18 1 0 -0.673195 2.062823 0.895136 19 1 0 -0.810912 -1.754472 -1.326185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504665 0.000000 3 C 2.558960 1.404883 0.000000 4 C 3.056201 2.554450 1.491091 0.000000 5 H 2.661937 2.163432 3.416251 4.712761 0.000000 6 H 1.110495 2.182770 3.394708 3.986937 2.511704 7 C 2.484524 1.405532 2.429692 3.825645 1.089935 8 C 3.832239 2.425194 1.409401 2.476203 3.874188 9 H 3.930920 3.341252 2.142415 1.110719 5.435811 10 C 4.309770 2.807035 2.438463 3.773377 3.401032 11 C 3.782899 2.434597 2.815354 4.304456 2.150983 12 H 4.718923 3.412361 2.165527 2.656739 4.963119 13 H 5.398448 3.895863 3.423332 4.631624 4.300848 14 H 4.641060 3.419683 3.903522 5.392480 2.477139 15 O 1.427243 2.448421 2.884542 2.668095 4.011621 16 S 2.656619 3.109450 2.811583 1.823985 5.092181 17 O 3.044919 3.545262 3.379682 2.648581 5.316651 18 H 1.111931 2.165773 3.153368 3.575590 2.969437 19 H 3.707282 3.206864 2.135842 1.109507 5.293327 6 7 8 9 10 6 H 0.000000 7 C 2.704041 0.000000 8 C 4.552036 2.784260 0.000000 9 H 4.944181 4.496161 2.686309 0.000000 10 C 4.821302 2.415088 1.393576 4.033661 0.000000 11 C 4.064544 1.393958 2.417804 4.776933 1.399521 12 H 5.497155 3.873199 1.088956 2.526287 2.149667 13 H 5.887614 3.402987 2.155535 4.739791 1.088833 14 H 4.762144 2.156705 3.404991 5.840862 2.161939 15 O 1.986911 3.695501 4.278711 3.610591 5.090941 16 S 3.548549 4.508396 4.109710 2.410154 5.243115 17 O 4.046911 4.811418 4.577855 2.770523 5.610366 18 H 1.810942 2.943205 4.371907 4.233387 4.801596 19 H 4.458292 4.397350 2.829814 1.775169 4.130057 11 12 13 14 15 11 C 0.000000 12 H 3.401872 0.000000 13 H 2.161209 2.474222 0.000000 14 H 1.088173 4.300763 2.491969 0.000000 15 O 4.857949 4.939244 6.154691 5.808304 0.000000 16 S 5.407193 4.451943 6.214832 6.459025 1.686302 17 O 5.709472 4.936704 6.559620 6.709045 2.569616 18 H 4.221060 5.239703 5.866877 5.008249 2.070483 19 H 4.771623 2.798806 4.889285 5.836141 3.099407 16 17 18 19 16 S 0.000000 17 O 1.465037 0.000000 18 H 2.928776 2.758756 0.000000 19 H 2.397065 3.532529 4.418707 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501847 1.654409 -0.066588 2 6 0 0.686775 0.732299 -0.036482 3 6 0 0.578983 -0.663394 -0.155307 4 6 0 -0.711514 -1.379763 -0.366928 5 1 0 2.034168 2.401569 0.243707 6 1 0 -0.305101 2.575996 -0.654096 7 6 0 1.950531 1.319034 0.148405 8 6 0 1.748461 -1.447447 -0.092123 9 1 0 -0.782200 -2.247062 0.323356 10 6 0 2.997184 -0.856731 0.091724 11 6 0 3.100377 0.533684 0.213197 12 1 0 1.676305 -2.530088 -0.184360 13 1 0 3.891020 -1.476459 0.142252 14 1 0 4.073144 0.999494 0.357650 15 8 0 -1.629398 1.097336 -0.741363 16 16 0 -2.217443 -0.371876 -0.158927 17 8 0 -2.452287 -0.255400 1.282466 18 1 0 -0.808982 1.937498 0.963907 19 1 0 -0.739489 -1.798990 -1.393802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2241565 0.7188295 0.5978666 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 342.4517843963 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000253 -0.000076 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779260012155E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262719 0.000235251 0.000184763 2 6 -0.000352068 -0.000278681 -0.000027615 3 6 0.000054168 0.000331141 -0.000043655 4 6 -0.000239788 -0.000026679 0.000090257 5 1 -0.000040545 -0.000024410 -0.000000946 6 1 -0.000017550 -0.000091826 -0.000103793 7 6 0.000377077 0.000026241 0.000103385 8 6 0.000309909 -0.000085076 0.000053371 9 1 0.000030218 0.000003923 -0.000114965 10 6 -0.000250620 -0.000275644 -0.000031578 11 6 -0.000210609 0.000333004 -0.000013963 12 1 -0.000029261 0.000030012 0.000003307 13 1 0.000030139 0.000022747 -0.000006266 14 1 0.000031933 -0.000025113 0.000008255 15 8 -0.000204730 -0.000154050 -0.000085587 16 16 0.000185105 0.000034963 -0.000513980 17 8 0.000004017 0.000035073 0.000500361 18 1 0.000021621 -0.000043939 -0.000006557 19 1 0.000038266 -0.000046938 0.000005205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513980 RMS 0.000176112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494121 RMS 0.000080597 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 8 9 10 11 12 13 14 15 16 DE= -2.46D-06 DEPred=-1.48D-06 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 2.9549D+00 1.2229D-01 Trust test= 1.66D+00 RLast= 4.08D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00428 0.01046 0.01632 0.01766 Eigenvalues --- 0.01858 0.01965 0.02010 0.02069 0.02171 Eigenvalues --- 0.02364 0.04770 0.06189 0.06844 0.07894 Eigenvalues --- 0.08615 0.11001 0.11414 0.11914 0.12227 Eigenvalues --- 0.14359 0.16000 0.16002 0.16133 0.16164 Eigenvalues --- 0.19115 0.21913 0.22008 0.23811 0.24195 Eigenvalues --- 0.24796 0.29311 0.33174 0.34697 0.34791 Eigenvalues --- 0.35098 0.35225 0.36139 0.36492 0.37236 Eigenvalues --- 0.37295 0.38319 0.40797 0.43589 0.44378 Eigenvalues --- 0.48402 0.51180 0.55673 0.63049 0.71772 Eigenvalues --- 1.17637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-8.51613745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95731 -0.21351 -1.12225 0.22225 0.15620 Iteration 1 RMS(Cart)= 0.01010330 RMS(Int)= 0.00006601 Iteration 2 RMS(Cart)= 0.00007684 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84340 -0.00010 0.00009 -0.00001 0.00009 2.84349 R2 2.09853 -0.00002 0.00022 0.00003 0.00025 2.09878 R3 2.69710 0.00016 -0.00059 -0.00008 -0.00066 2.69644 R4 2.10125 -0.00002 0.00056 0.00007 0.00063 2.10188 R5 2.65484 -0.00016 0.00055 0.00003 0.00056 2.65540 R6 2.65607 0.00018 -0.00073 0.00003 -0.00071 2.65536 R7 2.81775 0.00010 -0.00036 -0.00001 -0.00038 2.81737 R8 2.66338 0.00013 -0.00072 -0.00005 -0.00078 2.66260 R9 2.09895 -0.00008 -0.00010 -0.00011 -0.00021 2.09874 R10 3.44683 -0.00008 -0.00040 -0.00028 -0.00069 3.44614 R11 2.09666 0.00001 0.00066 0.00010 0.00076 2.09743 R12 2.05968 -0.00003 0.00014 -0.00001 0.00013 2.05981 R13 2.63420 -0.00022 0.00067 0.00000 0.00067 2.63487 R14 2.63348 -0.00021 0.00062 0.00001 0.00064 2.63412 R15 2.05783 -0.00003 0.00013 -0.00001 0.00012 2.05795 R16 2.64471 0.00020 -0.00057 -0.00003 -0.00059 2.64412 R17 2.05760 0.00001 -0.00004 0.00000 -0.00004 2.05756 R18 2.05635 0.00002 -0.00008 0.00001 -0.00007 2.05628 R19 3.18665 -0.00009 0.00060 0.00042 0.00103 3.18768 R20 2.76852 0.00049 -0.00088 -0.00006 -0.00094 2.76758 A1 1.95974 0.00001 0.00029 -0.00016 0.00014 1.95989 A2 1.97615 -0.00004 0.00184 0.00074 0.00254 1.97869 A3 1.93444 -0.00003 -0.00025 -0.00022 -0.00046 1.93398 A4 1.78622 -0.00002 0.00050 -0.00007 0.00044 1.78665 A5 1.90494 0.00007 -0.00173 0.00001 -0.00173 1.90321 A6 1.89580 0.00002 -0.00074 -0.00030 -0.00103 1.89477 A7 2.14900 0.00009 0.00011 0.00033 0.00040 2.14940 A8 2.04551 -0.00010 -0.00001 -0.00026 -0.00023 2.04527 A9 2.08843 0.00001 -0.00013 -0.00008 -0.00020 2.08823 A10 2.16000 0.00001 -0.00077 -0.00033 -0.00117 2.15883 A11 2.07740 0.00003 -0.00001 0.00007 0.00007 2.07747 A12 2.04568 -0.00004 0.00075 0.00026 0.00106 2.04674 A13 1.91986 0.00000 0.00136 0.00046 0.00184 1.92170 A14 2.01850 -0.00009 -0.00067 -0.00064 -0.00139 2.01711 A15 1.91209 0.00002 -0.00060 -0.00013 -0.00071 1.91138 A16 1.88395 0.00006 0.00097 0.00026 0.00126 1.88521 A17 1.85307 -0.00005 0.00005 -0.00008 -0.00003 1.85304 A18 1.86870 0.00007 -0.00110 0.00016 -0.00093 1.86777 A19 2.08876 -0.00002 0.00023 0.00000 0.00024 2.08899 A20 2.10901 -0.00004 0.00021 0.00002 0.00023 2.10923 A21 2.08542 0.00006 -0.00045 -0.00002 -0.00046 2.08496 A22 2.11020 -0.00004 0.00017 -0.00001 0.00014 2.11035 A23 2.08782 -0.00001 0.00021 0.00000 0.00021 2.08804 A24 2.08515 0.00005 -0.00038 0.00001 -0.00036 2.08480 A25 2.09283 0.00002 -0.00013 -0.00001 -0.00014 2.09270 A26 2.09491 0.00003 -0.00029 0.00001 -0.00028 2.09463 A27 2.09544 -0.00004 0.00042 0.00000 0.00042 2.09586 A28 2.08849 0.00002 -0.00011 0.00002 -0.00010 2.08839 A29 2.09716 0.00002 -0.00031 -0.00001 -0.00032 2.09684 A30 2.09754 -0.00005 0.00043 -0.00001 0.00042 2.09795 A31 2.04010 -0.00006 0.00050 0.00006 0.00054 2.04064 A32 1.72555 0.00008 -0.00179 -0.00084 -0.00270 1.72285 A33 1.86343 -0.00011 0.00268 0.00063 0.00332 1.86675 A34 1.90334 0.00002 -0.00046 0.00004 -0.00040 1.90294 D1 -2.42844 0.00007 0.00368 0.00362 0.00730 -2.42114 D2 0.73690 0.00008 0.00490 0.00399 0.00889 0.74579 D3 -0.41620 0.00003 0.00571 0.00391 0.00963 -0.40657 D4 2.74914 0.00004 0.00693 0.00427 0.01121 2.76036 D5 1.71921 0.00000 0.00589 0.00388 0.00977 1.72898 D6 -1.39863 0.00001 0.00711 0.00425 0.01136 -1.38728 D7 0.99871 -0.00006 -0.00565 -0.00306 -0.00872 0.98999 D8 3.11205 -0.00007 -0.00404 -0.00291 -0.00695 3.10509 D9 -1.15807 0.00000 -0.00605 -0.00306 -0.00911 -1.16718 D10 0.03538 -0.00001 0.00462 0.00100 0.00563 0.04101 D11 -3.12233 0.00001 0.00252 0.00058 0.00310 -3.11923 D12 -3.13052 -0.00002 0.00338 0.00062 0.00400 -3.12652 D13 -0.00505 0.00000 0.00127 0.00020 0.00148 -0.00357 D14 -0.01961 0.00000 -0.00171 -0.00034 -0.00205 -0.02166 D15 3.12069 0.00000 -0.00195 -0.00039 -0.00234 3.11835 D16 -3.13831 0.00000 -0.00053 0.00001 -0.00053 -3.13884 D17 0.00199 0.00000 -0.00077 -0.00004 -0.00082 0.00117 D18 -2.33041 -0.00002 -0.01575 -0.00656 -0.02230 -2.35271 D19 -0.19100 -0.00001 -0.01386 -0.00632 -0.02017 -0.21117 D20 1.92210 0.00003 -0.01625 -0.00666 -0.02291 1.89919 D21 0.82704 -0.00003 -0.01367 -0.00615 -0.01981 0.80723 D22 2.96644 -0.00002 -0.01178 -0.00590 -0.01768 2.94877 D23 -1.20364 0.00002 -0.01417 -0.00624 -0.02042 -1.22406 D24 0.00536 0.00000 -0.00078 -0.00020 -0.00098 0.00438 D25 -3.14026 0.00000 -0.00052 -0.00012 -0.00064 -3.14090 D26 3.13188 0.00001 -0.00276 -0.00060 -0.00336 3.12852 D27 -0.01373 0.00001 -0.00250 -0.00052 -0.00302 -0.01676 D28 0.59402 0.00005 0.01157 0.00603 0.01759 0.61161 D29 -1.37966 0.00003 0.01197 0.00613 0.01811 -1.36155 D30 2.75235 0.00004 0.01366 0.00638 0.02003 2.77238 D31 0.77868 0.00002 0.01406 0.00649 0.02055 0.79922 D32 -1.54230 0.00004 0.01364 0.00650 0.02014 -1.52216 D33 2.76721 0.00002 0.01404 0.00660 0.02066 2.78787 D34 0.00091 0.00000 -0.00025 -0.00012 -0.00037 0.00054 D35 -3.14051 0.00000 -0.00006 -0.00003 -0.00009 -3.14060 D36 3.14121 0.00000 -0.00049 -0.00017 -0.00066 3.14055 D37 -0.00021 0.00000 -0.00030 -0.00008 -0.00038 -0.00059 D38 -0.00251 0.00001 -0.00024 0.00003 -0.00021 -0.00271 D39 3.13749 0.00001 -0.00015 0.00006 -0.00009 3.13740 D40 -3.14008 0.00001 -0.00050 -0.00005 -0.00054 -3.14062 D41 -0.00008 0.00001 -0.00040 -0.00002 -0.00042 -0.00051 D42 -0.00066 0.00000 0.00075 0.00013 0.00088 0.00022 D43 3.14076 -0.00001 0.00056 0.00004 0.00060 3.14136 D44 -3.14065 0.00000 0.00066 0.00010 0.00076 -3.13989 D45 0.00077 0.00000 0.00047 0.00001 0.00048 0.00125 D46 -1.03171 -0.00002 -0.00236 -0.00169 -0.00401 -1.03572 D47 0.91032 -0.00010 -0.00031 -0.00135 -0.00165 0.90867 Item Value Threshold Converged? Maximum Force 0.000494 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.041438 0.001800 NO RMS Displacement 0.010105 0.001200 NO Predicted change in Energy=-2.550200D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383281 1.725957 -0.128628 2 6 0 0.752508 0.741238 -0.061802 3 6 0 0.568078 -0.650204 -0.128140 4 6 0 -0.759614 -1.300195 -0.321766 5 1 0 2.189790 2.342892 0.159074 6 1 0 -0.138850 2.609089 -0.756184 7 6 0 2.046207 1.263742 0.104937 8 6 0 1.691904 -1.494345 -0.029687 9 1 0 -0.875271 -2.149867 0.384018 10 6 0 2.971404 -0.966843 0.136506 11 6 0 3.151135 0.419121 0.204215 12 1 0 1.560389 -2.574197 -0.080528 13 1 0 3.829155 -1.632905 0.214838 14 1 0 4.147743 0.836187 0.334091 15 8 0 -1.545948 1.206163 -0.772089 16 16 0 -2.206631 -0.207005 -0.130287 17 8 0 -2.417486 -0.025434 1.307576 18 1 0 -0.666932 2.071686 0.889775 19 1 0 -0.814115 -1.735573 -1.341263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504710 0.000000 3 C 2.559536 1.405179 0.000000 4 C 3.055573 2.553732 1.490888 0.000000 5 H 2.661593 2.163299 3.416294 4.711929 0.000000 6 H 1.110628 2.183014 3.393697 3.982031 2.516173 7 C 2.484070 1.405158 2.429481 3.824719 1.090006 8 C 3.832300 2.425145 1.408989 2.476478 3.874004 9 H 3.940415 3.347672 2.143490 1.110608 5.443352 10 C 4.309916 2.807199 2.438498 3.773808 3.400850 11 C 3.782949 2.434735 2.815333 4.304261 2.151073 12 H 4.719268 3.412497 2.165340 2.657760 4.962995 13 H 5.398568 3.896003 3.423150 4.632001 4.300882 14 H 4.640687 3.419556 3.903462 5.392256 2.476766 15 O 1.426892 2.450217 2.886152 2.665135 4.014344 16 S 2.657245 3.108112 2.809883 1.823620 5.090602 17 O 3.044346 3.537209 3.371233 2.651096 5.306130 18 H 1.112265 2.165734 3.157545 3.584133 2.961138 19 H 3.693005 3.197800 2.135451 1.109910 5.282834 6 7 8 9 10 6 H 0.000000 7 C 2.706651 0.000000 8 C 4.551662 2.784007 0.000000 9 H 4.948741 4.501738 2.681650 0.000000 10 C 4.822641 2.415056 1.393915 4.032085 0.000000 11 C 4.067226 1.394312 2.417730 4.779537 1.399209 12 H 5.496397 3.873008 1.089019 2.515611 2.149803 13 H 5.889182 3.403167 2.155651 4.735767 1.088812 14 H 4.765161 2.156796 3.405122 5.843772 2.161881 15 O 1.987053 3.698116 4.281073 3.612385 5.094504 16 S 3.549345 4.506113 4.106816 2.410756 5.240284 17 O 4.048703 4.799257 4.564324 2.782913 5.594443 18 H 1.810208 2.937664 4.373339 4.256843 4.799747 19 H 4.435582 4.389627 2.838759 1.775381 4.135807 11 12 13 14 15 11 C 0.000000 12 H 3.401691 0.000000 13 H 2.161165 2.473978 0.000000 14 H 1.088135 4.300817 2.492415 0.000000 15 O 4.861604 4.941529 6.158414 5.811939 0.000000 16 S 5.404589 4.449328 6.211523 6.456157 1.686848 17 O 5.694258 4.924075 6.542061 6.692705 2.569322 18 H 4.216468 5.242774 5.864669 5.001634 2.069684 19 H 4.770159 2.816206 4.898157 5.834449 3.084371 16 17 18 19 16 S 0.000000 17 O 1.464540 0.000000 18 H 2.933195 2.763496 0.000000 19 H 2.396265 3.537191 4.415248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502794 1.655528 -0.073329 2 6 0 0.685486 0.732957 -0.041619 3 6 0 0.577916 -0.663009 -0.160933 4 6 0 -0.712013 -1.377246 -0.381598 5 1 0 2.032460 2.401726 0.242510 6 1 0 -0.307437 2.573918 -0.666533 7 6 0 1.948487 1.319140 0.147287 8 6 0 1.746517 -1.447173 -0.092322 9 1 0 -0.780622 -2.258131 0.291294 10 6 0 2.995066 -0.856764 0.096200 11 6 0 3.098246 0.533426 0.216668 12 1 0 1.674634 -2.529922 -0.184254 13 1 0 3.888191 -1.477122 0.150929 14 1 0 4.070405 0.999461 0.364169 15 8 0 -1.635181 1.097324 -0.738257 16 16 0 -2.216982 -0.373355 -0.151686 17 8 0 -2.437301 -0.258283 1.291607 18 1 0 -0.804897 1.946285 0.956879 19 1 0 -0.742616 -1.776011 -1.416948 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2193883 0.7198746 0.5989202 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 342.4928759912 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000445 -0.000520 -0.000176 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779298861303E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293405 0.000500417 0.000385398 2 6 -0.000540730 -0.000365371 -0.000033806 3 6 0.000059929 0.000482974 -0.000074762 4 6 -0.000356648 -0.000211055 -0.000005126 5 1 -0.000049767 -0.000051407 -0.000004172 6 1 -0.000014983 -0.000199310 -0.000169246 7 6 0.000616933 0.000084618 0.000163898 8 6 0.000493298 -0.000185037 0.000070906 9 1 0.000038184 0.000079468 -0.000135195 10 6 -0.000374865 -0.000380611 -0.000048133 11 6 -0.000332443 0.000472111 -0.000021485 12 1 -0.000030268 0.000057046 0.000007758 13 1 0.000038379 0.000029509 -0.000008271 14 1 0.000047601 -0.000030357 0.000009134 15 8 -0.000248280 -0.000238393 -0.000214752 16 16 0.000182148 0.000173857 -0.000781620 17 8 0.000031318 -0.000031724 0.000797746 18 1 0.000072872 -0.000150289 -0.000059652 19 1 0.000073916 -0.000036446 0.000121378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797746 RMS 0.000274184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774773 RMS 0.000128963 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 8 9 10 11 12 13 14 15 16 17 DE= -3.88D-06 DEPred=-2.55D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 2.9549D+00 2.2825D-01 Trust test= 1.52D+00 RLast= 7.61D-02 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00411 0.01011 0.01632 0.01765 Eigenvalues --- 0.01859 0.01968 0.02009 0.02069 0.02170 Eigenvalues --- 0.02365 0.04834 0.06198 0.06824 0.07964 Eigenvalues --- 0.08715 0.10923 0.11562 0.11928 0.12239 Eigenvalues --- 0.14442 0.16000 0.16004 0.16157 0.16518 Eigenvalues --- 0.19305 0.21933 0.22006 0.24003 0.24196 Eigenvalues --- 0.24835 0.29463 0.32190 0.34702 0.34787 Eigenvalues --- 0.35096 0.35227 0.36011 0.36448 0.37235 Eigenvalues --- 0.37363 0.38377 0.41062 0.44072 0.44508 Eigenvalues --- 0.48397 0.51182 0.56707 0.66179 0.71964 Eigenvalues --- 1.29159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.82467492D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.42898 -9.88236 5.31865 1.31078 -1.17605 Iteration 1 RMS(Cart)= 0.02265685 RMS(Int)= 0.00030864 Iteration 2 RMS(Cart)= 0.00037767 RMS(Int)= 0.00003413 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84349 -0.00015 0.00009 0.00012 0.00021 2.84370 R2 2.09878 -0.00007 0.00033 0.00002 0.00035 2.09913 R3 2.69644 0.00025 -0.00053 -0.00016 -0.00068 2.69575 R4 2.10188 -0.00012 0.00080 0.00006 0.00086 2.10274 R5 2.65540 -0.00018 0.00033 0.00010 0.00040 2.65581 R6 2.65536 0.00032 -0.00067 0.00027 -0.00041 2.65495 R7 2.81737 0.00018 -0.00039 -0.00009 -0.00050 2.81687 R8 2.66260 0.00024 -0.00062 -0.00026 -0.00089 2.66171 R9 2.09874 -0.00015 -0.00036 -0.00021 -0.00057 2.09818 R10 3.44614 -0.00007 -0.00132 -0.00014 -0.00147 3.44467 R11 2.09743 -0.00010 0.00104 0.00008 0.00112 2.09854 R12 2.05981 -0.00006 0.00012 0.00004 0.00016 2.05997 R13 2.63487 -0.00034 0.00048 0.00003 0.00051 2.63538 R14 2.63412 -0.00031 0.00047 0.00003 0.00051 2.63462 R15 2.05795 -0.00005 0.00014 -0.00002 0.00011 2.05806 R16 2.64412 0.00029 -0.00039 -0.00004 -0.00041 2.64371 R17 2.05756 0.00001 -0.00004 -0.00001 -0.00006 2.05750 R18 2.05628 0.00003 -0.00006 0.00000 -0.00006 2.05622 R19 3.18768 -0.00010 0.00147 0.00007 0.00157 3.18925 R20 2.76758 0.00077 -0.00087 -0.00011 -0.00099 2.76659 A1 1.95989 -0.00001 -0.00019 -0.00010 -0.00026 1.95963 A2 1.97869 -0.00004 0.00400 0.00118 0.00509 1.98378 A3 1.93398 -0.00010 -0.00072 -0.00031 -0.00102 1.93295 A4 1.78665 -0.00003 0.00034 -0.00019 0.00019 1.78684 A5 1.90321 0.00016 -0.00175 0.00005 -0.00171 1.90150 A6 1.89477 0.00004 -0.00183 -0.00066 -0.00247 1.89230 A7 2.14940 0.00013 0.00120 0.00050 0.00160 2.15101 A8 2.04527 -0.00014 -0.00089 -0.00038 -0.00119 2.04408 A9 2.08823 0.00001 -0.00035 -0.00014 -0.00047 2.08776 A10 2.15883 0.00001 -0.00197 -0.00046 -0.00254 2.15629 A11 2.07747 0.00003 0.00027 0.00011 0.00041 2.07787 A12 2.04674 -0.00005 0.00164 0.00034 0.00207 2.04882 A13 1.92170 0.00000 0.00291 0.00069 0.00365 1.92535 A14 2.01711 -0.00014 -0.00312 -0.00114 -0.00440 2.01271 A15 1.91138 0.00002 -0.00083 -0.00015 -0.00094 1.91044 A16 1.88521 0.00006 0.00201 0.00054 0.00261 1.88782 A17 1.85304 -0.00006 -0.00045 0.00003 -0.00044 1.85260 A18 1.86777 0.00012 -0.00042 0.00010 -0.00029 1.86748 A19 2.08899 -0.00001 0.00001 0.00010 0.00012 2.08911 A20 2.10923 -0.00007 0.00028 -0.00001 0.00024 2.10948 A21 2.08496 0.00008 -0.00029 -0.00008 -0.00036 2.08459 A22 2.11035 -0.00007 0.00004 0.00002 0.00003 2.11038 A23 2.08804 0.00000 0.00013 -0.00005 0.00009 2.08812 A24 2.08480 0.00007 -0.00017 0.00004 -0.00012 2.08468 A25 2.09270 0.00004 -0.00021 0.00003 -0.00017 2.09252 A26 2.09463 0.00003 -0.00008 -0.00001 -0.00009 2.09453 A27 2.09586 -0.00007 0.00029 -0.00002 0.00027 2.09613 A28 2.08839 0.00005 -0.00003 -0.00001 -0.00004 2.08835 A29 2.09684 0.00002 -0.00019 0.00000 -0.00019 2.09665 A30 2.09795 -0.00008 0.00022 0.00001 0.00023 2.09818 A31 2.04064 -0.00010 0.00107 0.00047 0.00146 2.04210 A32 1.72285 0.00012 -0.00449 -0.00106 -0.00569 1.71716 A33 1.86675 -0.00027 0.00461 0.00081 0.00542 1.87217 A34 1.90294 0.00009 -0.00043 0.00036 -0.00004 1.90290 D1 -2.42114 0.00012 0.01630 0.00582 0.02213 -2.39902 D2 0.74579 0.00013 0.01825 0.00640 0.02466 0.77045 D3 -0.40657 0.00004 0.01926 0.00629 0.02556 -0.38102 D4 2.76036 0.00005 0.02121 0.00687 0.02809 2.78845 D5 1.72898 -0.00001 0.01921 0.00605 0.02525 1.75422 D6 -1.38728 0.00000 0.02116 0.00663 0.02778 -1.35950 D7 0.98999 -0.00008 -0.01635 -0.00532 -0.02169 0.96830 D8 3.10509 -0.00013 -0.01427 -0.00494 -0.01923 3.08586 D9 -1.16718 0.00004 -0.01682 -0.00524 -0.02205 -1.18923 D10 0.04101 -0.00001 0.00680 0.00160 0.00842 0.04942 D11 -3.11923 0.00001 0.00352 0.00106 0.00459 -3.11464 D12 -3.12652 -0.00002 0.00480 0.00100 0.00581 -3.12071 D13 -0.00357 0.00000 0.00152 0.00046 0.00198 -0.00159 D14 -0.02166 0.00000 -0.00216 -0.00066 -0.00282 -0.02448 D15 3.11835 0.00000 -0.00258 -0.00066 -0.00325 3.11510 D16 -3.13884 0.00001 -0.00031 -0.00010 -0.00041 -3.13925 D17 0.00117 0.00001 -0.00073 -0.00011 -0.00084 0.00032 D18 -2.35271 0.00000 -0.03571 -0.00997 -0.04565 -2.39836 D19 -0.21117 -0.00001 -0.03300 -0.00954 -0.04252 -0.25369 D20 1.89919 0.00006 -0.03635 -0.01032 -0.04668 1.85251 D21 0.80723 -0.00002 -0.03246 -0.00943 -0.04187 0.76536 D22 2.94877 -0.00004 -0.02975 -0.00901 -0.03874 2.91003 D23 -1.22406 0.00004 -0.03310 -0.00979 -0.04290 -1.26696 D24 0.00438 -0.00001 -0.00109 -0.00045 -0.00154 0.00284 D25 -3.14090 -0.00001 -0.00081 -0.00022 -0.00103 3.14125 D26 3.12852 0.00001 -0.00421 -0.00097 -0.00518 3.12334 D27 -0.01676 0.00001 -0.00393 -0.00074 -0.00467 -0.02143 D28 0.61161 0.00009 0.03001 0.00880 0.03878 0.65040 D29 -1.36155 0.00001 0.03091 0.00859 0.03950 -1.32205 D30 2.77238 0.00004 0.03322 0.00933 0.04252 2.81490 D31 0.79922 -0.00003 0.03412 0.00911 0.04324 0.84246 D32 -1.52216 0.00006 0.03345 0.00967 0.04312 -1.47904 D33 2.78787 -0.00001 0.03435 0.00946 0.04384 2.83171 D34 0.00054 0.00000 -0.00053 -0.00026 -0.00079 -0.00025 D35 -3.14060 0.00000 -0.00009 -0.00015 -0.00024 -3.14084 D36 3.14055 0.00000 -0.00095 -0.00027 -0.00122 3.13933 D37 -0.00059 0.00000 -0.00051 -0.00015 -0.00067 -0.00126 D38 -0.00271 0.00001 -0.00016 0.00008 -0.00008 -0.00279 D39 3.13740 0.00001 -0.00006 0.00014 0.00008 3.13748 D40 -3.14062 0.00001 -0.00044 -0.00015 -0.00059 -3.14121 D41 -0.00051 0.00001 -0.00033 -0.00009 -0.00043 -0.00093 D42 0.00022 0.00000 0.00097 0.00028 0.00125 0.00147 D43 3.14136 -0.00001 0.00054 0.00016 0.00070 -3.14113 D44 -3.13989 0.00000 0.00087 0.00022 0.00109 -3.13880 D45 0.00125 0.00000 0.00043 0.00010 0.00054 0.00178 D46 -1.03572 -0.00003 -0.00695 -0.00194 -0.00883 -1.04455 D47 0.90867 -0.00024 -0.00395 -0.00139 -0.00533 0.90334 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.089407 0.001800 NO RMS Displacement 0.022671 0.001200 NO Predicted change in Energy=-2.005881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384638 1.725916 -0.140300 2 6 0 0.749998 0.740073 -0.068138 3 6 0 0.566402 -0.651857 -0.130995 4 6 0 -0.760481 -1.299265 -0.336439 5 1 0 2.186287 2.342301 0.154517 6 1 0 -0.145787 2.596221 -0.787932 7 6 0 2.042695 1.262920 0.103395 8 6 0 1.689039 -1.495483 -0.021912 9 1 0 -0.870262 -2.175398 0.336706 10 6 0 2.967902 -0.967427 0.149594 11 6 0 3.147339 0.418609 0.211866 12 1 0 1.557725 -2.575589 -0.069035 13 1 0 3.824910 -1.633387 0.236074 14 1 0 4.143140 0.836440 0.345162 15 8 0 -1.560616 1.201441 -0.754301 16 16 0 -2.203896 -0.212574 -0.094753 17 8 0 -2.374854 -0.031569 1.347939 18 1 0 -0.652382 2.093855 0.875123 19 1 0 -0.822341 -1.695719 -1.371915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504824 0.000000 3 C 2.560931 1.405392 0.000000 4 C 3.054742 2.551947 1.490625 0.000000 5 H 2.660170 2.163247 3.416215 4.710147 0.000000 6 H 1.110814 2.183076 3.389512 3.969446 2.528093 7 C 2.483083 1.404940 2.429146 3.823093 1.090090 8 C 3.832958 2.425211 1.408516 2.477413 3.873884 9 H 3.960254 3.359927 2.145676 1.110308 5.457590 10 C 4.310181 2.807501 2.438342 3.774544 3.400772 11 C 3.782583 2.434950 2.815081 4.303810 2.151163 12 H 4.720255 3.412630 2.165019 2.659810 4.962934 13 H 5.398785 3.896273 3.422866 4.633057 4.300911 14 H 4.639787 3.419578 3.903179 5.391782 2.476538 15 O 1.426532 2.454102 2.889192 2.658638 4.020795 16 S 2.658856 3.103826 2.805144 1.822843 5.085590 17 O 3.043775 3.516448 3.350073 2.655255 5.278591 18 H 1.112722 2.165442 3.168066 3.604557 2.939225 19 H 3.662792 3.178863 2.134980 1.110502 5.261886 6 7 8 9 10 6 H 0.000000 7 C 2.713228 0.000000 8 C 4.549222 2.783804 0.000000 9 H 4.955605 4.512403 2.672248 0.000000 10 C 4.824272 2.415076 1.394183 4.028114 0.000000 11 C 4.072624 1.394584 2.417652 4.783886 1.398989 12 H 5.492394 3.872865 1.089079 2.493973 2.150019 13 H 5.891062 3.403306 2.155810 4.727424 1.088781 14 H 4.772382 2.156898 3.405176 5.848542 2.161798 15 O 1.987028 3.704493 4.286030 3.615235 5.101812 16 S 3.550442 4.499986 4.099525 2.411931 5.232303 17 O 4.054129 4.768577 4.531530 2.807559 5.554898 18 H 1.809631 2.923945 4.378387 4.308582 4.796279 19 H 4.384006 4.374759 2.858257 1.775324 4.148655 11 12 13 14 15 11 C 0.000000 12 H 3.401617 0.000000 13 H 2.161105 2.474058 0.000000 14 H 1.088105 4.300916 2.492633 0.000000 15 O 4.869408 4.945665 6.166116 5.820213 0.000000 16 S 5.397047 4.442330 6.202794 6.448164 1.687676 17 O 5.655787 4.893366 6.499164 6.651560 2.569574 18 H 4.205263 5.251639 5.860619 4.985878 2.067925 19 H 4.768344 2.852435 4.917973 5.832340 3.052873 16 17 18 19 16 S 0.000000 17 O 1.464019 0.000000 18 H 2.944056 2.776309 0.000000 19 H 2.395737 3.546449 4.408961 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505027 1.658757 -0.090297 2 6 0 0.681772 0.734295 -0.053220 3 6 0 0.575000 -0.661756 -0.174746 4 6 0 -0.713762 -1.371629 -0.413775 5 1 0 2.027341 2.401992 0.243203 6 1 0 -0.312395 2.567087 -0.700000 7 6 0 1.943332 1.319448 0.146581 8 6 0 1.741907 -1.446535 -0.094939 9 1 0 -0.777273 -2.279779 0.221846 10 6 0 2.989368 -0.856941 0.104978 11 6 0 3.092312 0.533027 0.225655 12 1 0 1.670185 -2.529298 -0.187532 13 1 0 3.881366 -1.478060 0.168196 14 1 0 4.063298 0.998769 0.381351 15 8 0 -1.648665 1.096827 -0.731639 16 16 0 -2.215319 -0.376542 -0.134700 17 8 0 -2.400153 -0.265515 1.313354 18 1 0 -0.795510 1.968810 0.938117 19 1 0 -0.750761 -1.727321 -1.465122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2073628 0.7226265 0.6016593 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 342.6004988292 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000998 -0.001286 -0.000425 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779419274612E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259583 0.000790450 0.000602215 2 6 -0.000658273 -0.000350264 -0.000028687 3 6 0.000025841 0.000592482 -0.000118819 4 6 -0.000427055 -0.000490436 -0.000171760 5 1 -0.000052677 -0.000089415 -0.000007462 6 1 -0.000002462 -0.000328530 -0.000235147 7 6 0.000773827 0.000155028 0.000221704 8 6 0.000657800 -0.000314321 0.000091564 9 1 0.000045110 0.000199118 -0.000136662 10 6 -0.000453740 -0.000432303 -0.000060456 11 6 -0.000435865 0.000551300 -0.000029477 12 1 -0.000016296 0.000080774 0.000014519 13 1 0.000039933 0.000027177 -0.000009005 14 1 0.000056554 -0.000026125 0.000007958 15 8 -0.000249555 -0.000324420 -0.000362336 16 16 0.000080238 0.000387674 -0.000932999 17 8 0.000098811 -0.000149062 0.001002352 18 1 0.000153182 -0.000283049 -0.000132138 19 1 0.000105043 0.000003923 0.000284638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002352 RMS 0.000359254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000957783 RMS 0.000174564 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 8 9 10 11 12 13 14 15 16 17 18 DE= -1.20D-05 DEPred=-2.01D-06 R= 6.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 2.9549D+00 4.9701D-01 Trust test= 6.00D+00 RLast= 1.66D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00404 0.00987 0.01631 0.01767 Eigenvalues --- 0.01858 0.01973 0.02009 0.02068 0.02170 Eigenvalues --- 0.02365 0.04938 0.06208 0.06845 0.08015 Eigenvalues --- 0.08754 0.10830 0.11674 0.11938 0.12269 Eigenvalues --- 0.14403 0.16000 0.16003 0.16157 0.16927 Eigenvalues --- 0.19460 0.21964 0.22013 0.24098 0.24247 Eigenvalues --- 0.24924 0.29606 0.30863 0.34704 0.34781 Eigenvalues --- 0.35078 0.35225 0.36006 0.36352 0.37233 Eigenvalues --- 0.37406 0.38466 0.41167 0.43989 0.44940 Eigenvalues --- 0.48372 0.51188 0.57038 0.68078 0.72864 Eigenvalues --- 1.24255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.63427897D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.57245 -6.92908 2.35663 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10010205 RMS(Int)= 0.00604998 Iteration 2 RMS(Cart)= 0.00733118 RMS(Int)= 0.00130314 Iteration 3 RMS(Cart)= 0.00002501 RMS(Int)= 0.00130300 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84370 -0.00021 0.00078 0.00023 0.00134 2.84504 R2 2.09913 -0.00012 0.00102 0.00003 0.00105 2.10018 R3 2.69575 0.00031 -0.00156 -0.00056 -0.00144 2.69432 R4 2.10274 -0.00025 0.00246 -0.00004 0.00243 2.10517 R5 2.65581 -0.00014 0.00053 0.00074 0.00017 2.65598 R6 2.65495 0.00040 -0.00021 -0.00086 -0.00136 2.65360 R7 2.81687 0.00025 -0.00136 -0.00015 -0.00229 2.81458 R8 2.66171 0.00038 -0.00225 -0.00031 -0.00292 2.65879 R9 2.09818 -0.00024 -0.00209 -0.00097 -0.00306 2.09512 R10 3.44467 0.00000 -0.00509 0.00014 -0.00545 3.43922 R11 2.09854 -0.00027 0.00332 -0.00028 0.00304 2.10159 R12 2.05997 -0.00010 0.00041 -0.00013 0.00029 2.06026 R13 2.63538 -0.00043 0.00078 0.00055 0.00169 2.63707 R14 2.63462 -0.00038 0.00081 0.00062 0.00172 2.63634 R15 2.05806 -0.00008 0.00024 -0.00001 0.00023 2.05830 R16 2.64371 0.00035 -0.00051 -0.00065 -0.00051 2.64320 R17 2.05750 0.00001 -0.00016 -0.00001 -0.00017 2.05733 R18 2.05622 0.00004 -0.00010 -0.00001 -0.00011 2.05611 R19 3.18925 -0.00009 0.00473 0.00079 0.00627 3.19552 R20 2.76659 0.00096 -0.00229 -0.00093 -0.00323 2.76337 A1 1.95963 -0.00006 -0.00152 -0.00129 -0.00192 1.95771 A2 1.98378 -0.00003 0.01729 0.00436 0.01854 2.00232 A3 1.93295 -0.00018 -0.00359 -0.00218 -0.00527 1.92769 A4 1.78684 -0.00004 -0.00018 -0.00004 0.00079 1.78763 A5 1.90150 0.00026 -0.00372 0.00075 -0.00320 1.89830 A6 1.89230 0.00008 -0.00885 -0.00150 -0.00942 1.88288 A7 2.15101 0.00016 0.00638 0.00147 0.00428 2.15529 A8 2.04408 -0.00017 -0.00490 -0.00130 -0.00311 2.04097 A9 2.08776 0.00001 -0.00167 -0.00025 -0.00149 2.08627 A10 2.15629 0.00001 -0.00888 -0.00219 -0.01571 2.14058 A11 2.07787 0.00003 0.00169 0.00025 0.00284 2.08071 A12 2.04882 -0.00003 0.00698 0.00190 0.01254 2.06135 A13 1.92535 0.00001 0.01234 0.00272 0.01694 1.94229 A14 2.01271 -0.00020 -0.01683 -0.00448 -0.02702 1.98569 A15 1.91044 0.00002 -0.00264 -0.00035 -0.00176 1.90868 A16 1.88782 0.00006 0.00896 0.00124 0.01262 1.90044 A17 1.85260 -0.00004 -0.00192 0.00111 -0.00140 1.85121 A18 1.86748 0.00017 0.00084 0.00012 0.00186 1.86934 A19 2.08911 0.00001 -0.00001 0.00036 0.00074 2.08985 A20 2.10948 -0.00010 0.00058 0.00011 -0.00008 2.10940 A21 2.08459 0.00009 -0.00057 -0.00047 -0.00066 2.08393 A22 2.11038 -0.00011 -0.00019 -0.00021 -0.00131 2.10907 A23 2.08812 0.00003 -0.00010 0.00063 0.00099 2.08911 A24 2.08468 0.00008 0.00029 -0.00042 0.00033 2.08500 A25 2.09252 0.00007 -0.00046 -0.00009 -0.00043 2.09209 A26 2.09453 0.00001 0.00023 -0.00043 -0.00026 2.09427 A27 2.09613 -0.00008 0.00023 0.00052 0.00070 2.09682 A28 2.08835 0.00010 0.00006 0.00019 0.00045 2.08880 A29 2.09665 0.00000 -0.00012 -0.00059 -0.00081 2.09584 A30 2.09818 -0.00010 0.00006 0.00040 0.00036 2.09855 A31 2.04210 -0.00014 0.00542 0.00222 0.00540 2.04750 A32 1.71716 0.00015 -0.01965 -0.00480 -0.02965 1.68752 A33 1.87217 -0.00045 0.01697 0.00221 0.01908 1.89124 A34 1.90290 0.00019 0.00076 0.00288 0.00496 1.90786 D1 -2.39902 0.00016 0.08396 0.02061 0.10477 -2.29425 D2 0.77045 0.00018 0.09182 0.02362 0.11591 0.88637 D3 -0.38102 0.00005 0.09418 0.02257 0.11692 -0.26410 D4 2.78845 0.00006 0.10204 0.02559 0.12807 2.91652 D5 1.75422 -0.00001 0.09242 0.02211 0.11397 1.86820 D6 -1.35950 0.00001 0.10027 0.02513 0.12512 -1.23437 D7 0.96830 -0.00009 -0.07865 -0.02013 -0.09962 0.86868 D8 3.08586 -0.00020 -0.07156 -0.01944 -0.09153 2.99433 D9 -1.18923 0.00010 -0.07936 -0.01921 -0.09848 -1.28772 D10 0.04942 0.00000 0.02522 0.00827 0.03371 0.08313 D11 -3.11464 0.00003 0.01368 0.00583 0.01998 -3.09466 D12 -3.12071 -0.00003 0.01713 0.00517 0.02226 -3.09845 D13 -0.00159 0.00000 0.00559 0.00272 0.00854 0.00695 D14 -0.02448 -0.00001 -0.00807 -0.00374 -0.01208 -0.03656 D15 3.11510 -0.00001 -0.00934 -0.00413 -0.01388 3.10122 D16 -3.13925 0.00000 -0.00065 -0.00087 -0.00150 -3.14075 D17 0.00032 0.00000 -0.00192 -0.00126 -0.00329 -0.00297 D18 -2.39836 0.00004 -0.15620 -0.03796 -0.19319 -2.59155 D19 -0.25369 -0.00002 -0.14688 -0.03748 -0.18325 -0.43693 D20 1.85251 0.00007 -0.15946 -0.04068 -0.20033 1.65218 D21 0.76536 0.00001 -0.14478 -0.03554 -0.17950 0.58586 D22 2.91003 -0.00005 -0.13546 -0.03505 -0.16956 2.74047 D23 -1.26696 0.00004 -0.14804 -0.03825 -0.18664 -1.45360 D24 0.00284 -0.00001 -0.00475 -0.00209 -0.00701 -0.00417 D25 3.14125 -0.00001 -0.00321 -0.00183 -0.00509 3.13616 D26 3.12334 0.00002 -0.01577 -0.00443 -0.02047 3.10288 D27 -0.02143 0.00001 -0.01424 -0.00418 -0.01855 -0.03998 D28 0.65040 0.00012 0.13588 0.03309 0.16799 0.81838 D29 -1.32205 -0.00002 0.13794 0.03124 0.16927 -1.15278 D30 2.81490 0.00004 0.14722 0.03445 0.18070 2.99560 D31 0.84246 -0.00010 0.14927 0.03260 0.18198 1.02444 D32 -1.47904 0.00010 0.14971 0.03639 0.18616 -1.29288 D33 2.83171 -0.00005 0.15177 0.03454 0.18744 3.01914 D34 -0.00025 -0.00001 -0.00274 -0.00091 -0.00368 -0.00393 D35 -3.14084 0.00000 -0.00089 -0.00045 -0.00129 3.14106 D36 3.13933 -0.00001 -0.00401 -0.00129 -0.00547 3.13386 D37 -0.00126 0.00000 -0.00215 -0.00084 -0.00308 -0.00433 D38 -0.00279 0.00001 0.00013 -0.00006 0.00008 -0.00271 D39 3.13748 0.00001 0.00058 -0.00013 0.00051 3.13800 D40 -3.14121 0.00001 -0.00140 -0.00032 -0.00184 3.14014 D41 -0.00093 0.00001 -0.00095 -0.00038 -0.00140 -0.00233 D42 0.00147 0.00000 0.00363 0.00157 0.00528 0.00675 D43 -3.14113 -0.00001 0.00177 0.00111 0.00288 -3.13824 D44 -3.13880 0.00000 0.00317 0.00163 0.00484 -3.13396 D45 0.00178 0.00000 0.00132 0.00117 0.00245 0.00423 D46 -1.04455 -0.00005 -0.03091 -0.00640 -0.03488 -1.07943 D47 0.90334 -0.00041 -0.02049 -0.00519 -0.02526 0.87808 Item Value Threshold Converged? Maximum Force 0.000958 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.406983 0.001800 NO RMS Displacement 0.100456 0.001200 NO Predicted change in Energy=-1.383083D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392769 1.722001 -0.192313 2 6 0 0.739371 0.734282 -0.095913 3 6 0 0.559453 -0.658782 -0.144712 4 6 0 -0.765377 -1.289326 -0.400820 5 1 0 2.170350 2.339616 0.137644 6 1 0 -0.184801 2.527679 -0.929043 7 6 0 2.027068 1.259541 0.098456 8 6 0 1.675490 -1.501248 0.011088 9 1 0 -0.855266 -2.263214 0.121340 10 6 0 2.950588 -0.970255 0.207177 11 6 0 3.129082 0.416452 0.247188 12 1 0 1.544272 -2.582062 -0.020309 13 1 0 3.804045 -1.635009 0.329498 14 1 0 4.121332 0.837096 0.396668 15 8 0 -1.620127 1.177365 -0.671674 16 16 0 -2.178821 -0.240243 0.061618 17 8 0 -2.169957 -0.069388 1.513886 18 1 0 -0.589510 2.186649 0.800866 19 1 0 -0.864240 -1.511648 -1.485989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505531 0.000000 3 C 2.564589 1.405482 0.000000 4 C 3.041447 2.540123 1.489413 0.000000 5 H 2.657048 2.163180 3.415422 4.698687 0.000000 6 H 1.111368 2.182766 3.364910 3.896872 2.592281 7 C 2.480731 1.404222 2.427548 3.813627 1.090242 8 C 3.835153 2.425976 1.406969 2.484434 3.874679 9 H 4.024204 3.402213 2.155555 1.108688 5.508236 10 C 4.311133 2.808343 2.436877 3.778871 3.401302 11 C 3.781674 2.435047 2.812954 4.300745 2.151680 12 H 4.722993 3.413461 2.164335 2.674029 4.963853 13 H 5.399541 3.897017 3.421297 4.640310 4.301559 14 H 4.637571 3.419190 3.900990 5.388653 2.476083 15 O 1.425770 2.468816 2.898222 2.624600 4.046423 16 S 2.665495 3.080643 2.777750 1.819959 5.057346 17 O 3.046077 3.420750 3.247771 2.669681 5.151273 18 H 1.114007 2.163217 3.211030 3.682036 2.842551 19 H 3.514593 3.089997 2.133848 1.112111 5.164994 6 7 8 9 10 6 H 0.000000 7 C 2.748870 0.000000 8 C 4.536163 2.784456 0.000000 9 H 4.950301 4.551723 2.645275 0.000000 10 C 4.832928 2.415927 1.395091 4.020403 0.000000 11 C 4.101538 1.395477 2.417901 4.803278 1.398719 12 H 5.470369 3.873643 1.089203 2.424771 2.151138 13 H 5.901083 3.404328 2.156391 4.706076 1.088691 14 H 4.812313 2.157158 3.405681 5.869775 2.161727 15 O 1.987397 3.728523 4.301421 3.612681 5.126020 16 S 3.552311 4.465447 4.055663 2.418218 5.183141 17 O 4.080870 4.624340 4.369908 2.912125 5.360880 18 H 1.809054 2.863458 4.399382 4.509287 4.780252 19 H 4.133762 4.306927 2.948148 1.774384 4.208662 11 12 13 14 15 11 C 0.000000 12 H 3.402096 0.000000 13 H 2.161212 2.475045 0.000000 14 H 1.088046 4.301830 2.493288 0.000000 15 O 4.896762 4.956913 6.191399 5.849913 0.000000 16 S 5.351590 4.399119 6.149132 6.400378 1.690996 17 O 5.469952 4.739492 6.288294 6.453697 2.575535 18 H 4.155489 5.288474 5.842139 4.916981 2.061359 19 H 4.761102 3.015781 5.010399 5.823824 2.909513 16 17 18 19 16 S 0.000000 17 O 1.462311 0.000000 18 H 2.993694 2.845332 0.000000 19 H 2.395763 3.575509 4.356901 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517666 1.673264 -0.159852 2 6 0 0.663788 0.741855 -0.102705 3 6 0 0.558900 -0.653083 -0.238820 4 6 0 -0.726566 -1.334950 -0.556604 5 1 0 2.003781 2.402267 0.253380 6 1 0 -0.341786 2.532313 -0.842669 7 6 0 1.918698 1.320626 0.146428 8 6 0 1.715667 -1.444189 -0.113911 9 1 0 -0.772393 -2.342361 -0.095941 10 6 0 2.957666 -0.860465 0.137057 11 6 0 3.061601 0.528599 0.263992 12 1 0 1.642551 -2.526416 -0.212912 13 1 0 3.843311 -1.486072 0.234510 14 1 0 4.027746 0.990444 0.456631 15 8 0 -1.707027 1.095787 -0.693483 16 16 0 -2.200530 -0.391280 -0.057437 17 8 0 -2.222521 -0.309502 1.402419 18 1 0 -0.753680 2.065296 0.855834 19 1 0 -0.797203 -1.495212 -1.654838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1535386 0.7372142 0.6162272 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 343.2266588159 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.006312 -0.006389 -0.001869 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779354659244E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000496058 0.001714989 0.000867885 2 6 -0.000946703 0.000388903 0.000309335 3 6 0.000110470 0.000056801 -0.000726841 4 6 -0.000309884 -0.001664296 -0.000407807 5 1 -0.000050971 -0.000188047 -0.000017150 6 1 0.000017219 -0.000702280 -0.000315900 7 6 0.001344755 0.000284936 0.000415798 8 6 0.001075103 -0.000537626 0.000144134 9 1 0.000182824 0.000541139 -0.000029316 10 6 -0.000733080 -0.000354622 -0.000074017 11 6 -0.000769291 0.000584116 -0.000104956 12 1 -0.000006584 0.000187404 0.000038013 13 1 0.000033921 0.000045104 -0.000012984 14 1 0.000065576 -0.000033685 0.000002987 15 8 -0.000438437 -0.000248208 -0.000269366 16 16 -0.000784469 0.001000315 -0.001484423 17 8 0.000367125 -0.000431098 0.001330960 18 1 0.000243077 -0.000610177 -0.000390996 19 1 0.000103289 -0.000033669 0.000724644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714989 RMS 0.000623567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001273675 RMS 0.000313966 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= 6.46D-06 DEPred=-1.38D-05 R=-4.67D-01 Trust test=-4.67D-01 RLast= 7.21D-01 DXMaxT set to 8.78D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00033 0.00445 0.00985 0.01630 0.01770 Eigenvalues --- 0.01858 0.01981 0.02009 0.02068 0.02170 Eigenvalues --- 0.02366 0.04990 0.06158 0.06886 0.07916 Eigenvalues --- 0.08620 0.10647 0.11531 0.11908 0.12370 Eigenvalues --- 0.14426 0.16000 0.16003 0.16156 0.16477 Eigenvalues --- 0.19384 0.21867 0.22003 0.23957 0.24182 Eigenvalues --- 0.24847 0.29153 0.30346 0.34706 0.34776 Eigenvalues --- 0.35070 0.35225 0.36084 0.36359 0.37241 Eigenvalues --- 0.37387 0.38390 0.40339 0.43564 0.44572 Eigenvalues --- 0.48479 0.51184 0.56716 0.63490 0.72356 Eigenvalues --- 1.04280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.49580268D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38761 1.08873 -3.00055 0.72499 1.79923 Iteration 1 RMS(Cart)= 0.07823697 RMS(Int)= 0.00379702 Iteration 2 RMS(Cart)= 0.00452510 RMS(Int)= 0.00078558 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00078555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84504 -0.00024 -0.00107 -0.00009 -0.00131 2.84373 R2 2.10018 -0.00030 -0.00138 0.00023 -0.00115 2.09903 R3 2.69432 0.00063 0.00319 -0.00033 0.00252 2.69683 R4 2.10517 -0.00065 -0.00334 -0.00007 -0.00341 2.10176 R5 2.65598 0.00072 -0.00224 0.00045 -0.00111 2.65486 R6 2.65360 0.00068 0.00344 -0.00013 0.00348 2.65708 R7 2.81458 0.00055 0.00262 -0.00035 0.00272 2.81730 R8 2.65879 0.00055 0.00448 -0.00026 0.00443 2.66322 R9 2.09512 -0.00050 0.00231 -0.00023 0.00207 2.09719 R10 3.43922 0.00071 0.00485 0.00073 0.00582 3.44504 R11 2.10159 -0.00071 -0.00398 -0.00005 -0.00402 2.09756 R12 2.06026 -0.00019 -0.00061 -0.00003 -0.00064 2.05962 R13 2.63707 -0.00075 -0.00349 0.00000 -0.00370 2.63336 R14 2.63634 -0.00062 -0.00339 0.00004 -0.00353 2.63281 R15 2.05830 -0.00019 -0.00053 -0.00003 -0.00056 2.05774 R16 2.64320 0.00030 0.00250 -0.00046 0.00165 2.64485 R17 2.05733 0.00000 0.00023 -0.00004 0.00019 2.05752 R18 2.05611 0.00005 0.00032 -0.00005 0.00027 2.05638 R19 3.19552 0.00015 -0.00697 -0.00041 -0.00785 3.18767 R20 2.76337 0.00127 0.00519 -0.00061 0.00458 2.76794 A1 1.95771 -0.00015 0.00047 -0.00113 -0.00120 1.95651 A2 2.00232 -0.00003 -0.01792 0.00282 -0.01315 1.98917 A3 1.92769 -0.00031 0.00445 -0.00006 0.00411 1.93179 A4 1.78763 -0.00001 -0.00215 -0.00019 -0.00298 1.78465 A5 1.89830 0.00048 0.00766 -0.00010 0.00770 1.90600 A6 1.88288 0.00009 0.00804 -0.00147 0.00603 1.88891 A7 2.15529 0.00026 -0.00293 0.00096 0.00024 2.15553 A8 2.04097 -0.00016 0.00184 -0.00070 -0.00076 2.04022 A9 2.08627 -0.00011 0.00138 -0.00024 0.00087 2.08714 A10 2.14058 0.00003 0.01247 -0.00104 0.01424 2.15482 A11 2.08071 -0.00008 -0.00170 0.00009 -0.00215 2.07857 A12 2.06135 0.00006 -0.01047 0.00101 -0.01169 2.04966 A13 1.94229 0.00005 -0.01512 0.00073 -0.01547 1.92682 A14 1.98569 -0.00042 0.01891 -0.00163 0.02079 2.00647 A15 1.90868 0.00005 0.00324 0.00041 0.00286 1.91154 A16 1.90044 0.00021 -0.01075 0.00108 -0.01109 1.88936 A17 1.85121 -0.00002 0.00039 -0.00004 0.00070 1.85190 A18 1.86934 0.00016 0.00250 -0.00050 0.00139 1.87073 A19 2.08985 0.00006 -0.00145 0.00007 -0.00161 2.08824 A20 2.10940 -0.00018 -0.00068 0.00005 -0.00016 2.10924 A21 2.08393 0.00012 0.00213 -0.00012 0.00178 2.08571 A22 2.10907 -0.00018 0.00021 -0.00006 0.00071 2.10978 A23 2.08911 0.00007 -0.00146 0.00004 -0.00169 2.08742 A24 2.08500 0.00012 0.00124 0.00001 0.00098 2.08598 A25 2.09209 0.00027 0.00067 0.00005 0.00065 2.09274 A26 2.09427 -0.00008 0.00134 -0.00004 0.00134 2.09561 A27 2.09682 -0.00019 -0.00202 -0.00001 -0.00199 2.09483 A28 2.08880 0.00028 0.00011 0.00011 0.00011 2.08891 A29 2.09584 -0.00008 0.00176 -0.00009 0.00173 2.09756 A30 2.09855 -0.00020 -0.00187 -0.00002 -0.00183 2.09672 A31 2.04750 -0.00007 -0.00444 0.00439 0.00132 2.04883 A32 1.68752 0.00035 0.02501 -0.00017 0.02787 1.71538 A33 1.89124 -0.00091 -0.02106 0.00057 -0.02046 1.87079 A34 1.90786 0.00024 -0.00173 0.00171 -0.00086 1.90699 D1 -2.29425 0.00028 -0.07701 0.01645 -0.06071 -2.35496 D2 0.88637 0.00029 -0.08859 0.01577 -0.07311 0.81325 D3 -0.26410 0.00014 -0.09135 0.01732 -0.07423 -0.33832 D4 2.91652 0.00015 -0.10293 0.01664 -0.08663 2.82989 D5 1.86820 -0.00001 -0.09041 0.01740 -0.07269 1.79550 D6 -1.23437 0.00000 -0.10198 0.01671 -0.08510 -1.31947 D7 0.86868 -0.00023 0.08012 -0.01802 0.06267 0.93136 D8 2.99433 -0.00044 0.06989 -0.01800 0.05221 3.04654 D9 -1.28772 0.00013 0.08070 -0.01877 0.06186 -1.22586 D10 0.08313 -0.00005 -0.03772 -0.00226 -0.04013 0.04299 D11 -3.09466 0.00006 -0.02186 -0.00026 -0.02240 -3.11705 D12 -3.09845 -0.00006 -0.02586 -0.00156 -0.02745 -3.12590 D13 0.00695 0.00005 -0.01000 0.00043 -0.00971 -0.00276 D14 -0.03656 -0.00002 0.01395 0.00077 0.01487 -0.02169 D15 3.10122 -0.00002 0.01590 0.00075 0.01688 3.11810 D16 -3.14075 -0.00001 0.00290 0.00009 0.00299 -3.13776 D17 -0.00297 -0.00002 0.00485 0.00007 0.00500 0.00203 D18 -2.59155 0.00016 0.17505 -0.01084 0.16366 -2.42789 D19 -0.43693 0.00017 0.16287 -0.01006 0.15230 -0.28464 D20 1.65218 0.00013 0.18147 -0.01148 0.17015 1.82233 D21 0.58586 0.00006 0.15932 -0.01280 0.14602 0.73188 D22 2.74047 0.00006 0.14714 -0.01202 0.13466 2.87513 D23 -1.45360 0.00002 0.16574 -0.01343 0.15251 -1.30109 D24 -0.00417 -0.00005 0.00729 -0.00060 0.00680 0.00263 D25 3.13616 -0.00006 0.00504 -0.00068 0.00438 3.14055 D26 3.10288 0.00006 0.02255 0.00127 0.02400 3.12687 D27 -0.03998 0.00005 0.02030 0.00118 0.02159 -0.01840 D28 0.81838 -0.00007 -0.14555 0.00745 -0.13770 0.68068 D29 -1.15278 -0.00023 -0.14765 0.00551 -0.14232 -1.29509 D30 2.99560 -0.00014 -0.16031 0.00807 -0.15172 2.84389 D31 1.02444 -0.00031 -0.16241 0.00613 -0.15633 0.86811 D32 -1.29288 0.00002 -0.16385 0.00830 -0.15562 -1.44850 D33 3.01914 -0.00014 -0.16595 0.00635 -0.16024 2.85891 D34 -0.00393 -0.00002 0.00325 -0.00041 0.00285 -0.00108 D35 3.14106 0.00000 0.00103 -0.00007 0.00093 -3.14120 D36 3.13386 -0.00002 0.00519 -0.00043 0.00485 3.13871 D37 -0.00433 0.00000 0.00297 -0.00009 0.00293 -0.00141 D38 -0.00271 0.00002 0.00076 0.00026 0.00102 -0.00170 D39 3.13800 0.00002 0.00010 0.00022 0.00028 3.13828 D40 3.14014 0.00003 0.00301 0.00034 0.00343 -3.13962 D41 -0.00233 0.00003 0.00235 0.00030 0.00269 0.00036 D42 0.00675 0.00002 -0.00604 0.00025 -0.00585 0.00090 D43 -3.13824 0.00000 -0.00382 -0.00010 -0.00392 3.14102 D44 -3.13396 0.00002 -0.00538 0.00028 -0.00512 -3.13908 D45 0.00423 0.00000 -0.00316 -0.00006 -0.00319 0.00104 D46 -1.07943 0.00003 0.03108 0.00607 0.03573 -1.04370 D47 0.87808 -0.00075 0.01822 0.00708 0.02504 0.90311 Item Value Threshold Converged? Maximum Force 0.001274 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.336313 0.001800 NO RMS Displacement 0.078241 0.001200 NO Predicted change in Energy=-5.028710D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383904 1.729281 -0.155983 2 6 0 0.746248 0.739079 -0.073621 3 6 0 0.564321 -0.652468 -0.138643 4 6 0 -0.762357 -1.299090 -0.349469 5 1 0 2.180248 2.341703 0.163563 6 1 0 -0.149565 2.575208 -0.836626 7 6 0 2.038392 1.262430 0.109370 8 6 0 1.686865 -1.496510 -0.021790 9 1 0 -0.864103 -2.193719 0.299309 10 6 0 2.963195 -0.967997 0.159113 11 6 0 3.141405 0.418656 0.224679 12 1 0 1.555220 -2.576353 -0.070040 13 1 0 3.820833 -1.632451 0.250904 14 1 0 4.136572 0.835435 0.366421 15 8 0 -1.577949 1.199790 -0.730891 16 16 0 -2.200484 -0.216901 -0.059423 17 8 0 -2.330106 -0.048411 1.389802 18 1 0 -0.630661 2.128527 0.852339 19 1 0 -0.833988 -1.666701 -1.394357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504835 0.000000 3 C 2.563622 1.404894 0.000000 4 C 3.058054 2.550708 1.490853 0.000000 5 H 2.655569 2.163567 3.415788 4.709300 0.000000 6 H 1.110757 2.180832 3.378565 3.952597 2.546160 7 C 2.481105 1.406066 2.429245 3.823103 1.089904 8 C 3.835599 2.425964 1.409315 2.478918 3.874231 9 H 3.978418 3.366542 2.146544 1.109786 5.464115 10 C 4.310182 2.807691 2.437789 3.774655 3.401051 11 C 3.780271 2.434837 2.814369 4.303447 2.150737 12 H 4.722931 3.412702 2.165161 2.660948 4.963115 13 H 5.398760 3.896478 3.423008 4.634350 4.300354 14 H 4.637518 3.420120 3.902554 5.391494 2.477337 15 O 1.427103 2.458891 2.893257 2.656139 4.028406 16 S 2.664003 3.097955 2.800025 1.823039 5.078090 17 O 3.055706 3.496526 3.328473 2.654637 5.249724 18 H 1.112205 2.164220 3.184958 3.634590 2.901907 19 H 3.642642 3.166902 2.135593 1.109982 5.251671 6 7 8 9 10 6 H 0.000000 7 C 2.721296 0.000000 8 C 4.540409 2.784335 0.000000 9 H 4.954147 4.517247 2.663953 0.000000 10 C 4.820278 2.415066 1.393223 4.021227 0.000000 11 C 4.075239 1.393517 2.417497 4.782695 1.399594 12 H 5.480194 3.873229 1.088908 2.477086 2.149817 13 H 5.886524 3.402567 2.155611 4.718685 1.088791 14 H 4.779655 2.156562 3.404371 5.846968 2.161518 15 O 1.985758 3.713204 4.293235 3.617567 5.110127 16 S 3.550519 4.492770 4.092713 2.412967 5.222594 17 O 4.073710 4.737255 4.497292 2.817921 5.511739 18 H 1.812065 2.902752 4.390435 4.363730 4.794250 19 H 4.332816 4.369391 2.875345 1.774024 4.161738 11 12 13 14 15 11 C 0.000000 12 H 3.401900 0.000000 13 H 2.160867 2.475269 0.000000 14 H 1.088188 4.300486 2.490682 0.000000 15 O 4.878072 4.951033 6.175140 5.830317 0.000000 16 S 5.387061 4.435363 6.193250 6.437938 1.686841 17 O 5.613652 4.859772 6.452930 6.606544 2.573147 18 H 4.188806 5.269227 5.858538 4.963337 2.065556 19 H 4.772184 2.879167 4.937146 5.836737 3.034870 16 17 18 19 16 S 0.000000 17 O 1.464733 0.000000 18 H 2.965921 2.813545 0.000000 19 H 2.398183 3.550883 4.415059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504239 1.666144 -0.112427 2 6 0 0.677404 0.735566 -0.064755 3 6 0 0.571547 -0.659437 -0.193153 4 6 0 -0.716861 -1.366477 -0.443636 5 1 0 2.021010 2.400854 0.255498 6 1 0 -0.312043 2.553163 -0.752769 7 6 0 1.938176 1.319027 0.152148 8 6 0 1.737468 -1.446172 -0.104586 9 1 0 -0.773833 -2.293505 0.163816 10 6 0 2.982182 -0.858321 0.110329 11 6 0 3.084590 0.531577 0.239021 12 1 0 1.664826 -2.528284 -0.201938 13 1 0 3.874007 -1.479055 0.179635 14 1 0 4.054847 0.994581 0.407490 15 8 0 -1.664393 1.099434 -0.720297 16 16 0 -2.213222 -0.377447 -0.117765 17 8 0 -2.360403 -0.281403 1.336386 18 1 0 -0.778264 2.005854 0.910562 19 1 0 -0.762247 -1.690143 -1.504410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1914434 0.7256802 0.6044749 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 342.6705579390 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.004659 0.004963 0.001545 Ang= 0.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779702488754E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158298 0.000116674 0.000335217 2 6 -0.000192359 -0.000329451 -0.000133191 3 6 -0.000070978 0.000427163 0.000180100 4 6 -0.000114870 -0.000121990 -0.000303201 5 1 0.000000633 -0.000003898 0.000005544 6 1 -0.000008967 -0.000085350 -0.000103920 7 6 0.000059854 0.000130925 0.000058847 8 6 0.000016035 -0.000108749 0.000011291 9 1 -0.000038938 0.000135354 -0.000028201 10 6 -0.000032030 -0.000278162 -0.000038514 11 6 0.000019203 0.000270881 0.000032218 12 1 0.000004015 0.000001492 -0.000006654 13 1 0.000019185 -0.000036026 -0.000001629 14 1 0.000035097 0.000031381 0.000005106 15 8 0.000062500 -0.000312500 -0.000314934 16 16 0.000174159 0.000322202 0.000077827 17 8 0.000073273 -0.000109546 0.000162564 18 1 0.000104082 -0.000100801 -0.000040766 19 1 0.000048402 0.000050399 0.000102295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427163 RMS 0.000151652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316676 RMS 0.000081103 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.48D-05 DEPred=-5.03D-07 R= 6.92D+01 TightC=F SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4774D+00 1.7307D+00 Trust test= 6.92D+01 RLast= 5.77D-01 DXMaxT set to 1.48D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00379 0.01335 0.01637 0.01744 Eigenvalues --- 0.01864 0.01941 0.02013 0.02072 0.02178 Eigenvalues --- 0.02360 0.05420 0.06298 0.06826 0.07333 Eigenvalues --- 0.09353 0.10844 0.11965 0.12279 0.12439 Eigenvalues --- 0.14296 0.15883 0.16000 0.16008 0.16166 Eigenvalues --- 0.20068 0.20561 0.22000 0.22646 0.24380 Eigenvalues --- 0.24696 0.28488 0.32085 0.34675 0.34747 Eigenvalues --- 0.34950 0.35217 0.36126 0.36999 0.37159 Eigenvalues --- 0.37371 0.38191 0.40379 0.43927 0.46943 Eigenvalues --- 0.48947 0.51142 0.52823 0.65721 0.77960 Eigenvalues --- 0.90725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.99563353D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16654 0.47611 -2.25288 1.40094 0.20928 Iteration 1 RMS(Cart)= 0.01403059 RMS(Int)= 0.00060635 Iteration 2 RMS(Cart)= 0.00013981 RMS(Int)= 0.00059635 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84373 -0.00012 0.00028 -0.00005 0.00003 2.84376 R2 2.09903 0.00000 -0.00014 0.00015 0.00001 2.09904 R3 2.69683 -0.00005 0.00073 -0.00029 0.00011 2.69695 R4 2.10176 -0.00010 -0.00053 -0.00006 -0.00059 2.10117 R5 2.65486 -0.00030 -0.00084 0.00016 -0.00020 2.65467 R6 2.65708 0.00012 0.00052 0.00016 0.00080 2.65788 R7 2.81730 -0.00002 -0.00014 -0.00012 0.00014 2.81744 R8 2.66322 0.00010 0.00046 -0.00034 0.00029 2.66351 R9 2.09719 -0.00012 -0.00067 -0.00009 -0.00076 2.09643 R10 3.44504 -0.00016 -0.00002 0.00009 0.00032 3.44536 R11 2.09756 -0.00012 -0.00068 0.00005 -0.00062 2.09694 R12 2.05962 0.00000 -0.00021 0.00009 -0.00012 2.05950 R13 2.63336 0.00002 -0.00050 0.00013 -0.00054 2.63283 R14 2.63281 0.00002 -0.00044 0.00010 -0.00046 2.63235 R15 2.05774 0.00000 -0.00015 0.00001 -0.00014 2.05760 R16 2.64485 0.00032 0.00074 0.00031 0.00076 2.64561 R17 2.05752 0.00004 0.00002 0.00005 0.00007 2.05759 R18 2.05638 0.00004 0.00008 0.00005 0.00014 2.05651 R19 3.18767 -0.00022 -0.00001 0.00029 -0.00006 3.18761 R20 2.76794 0.00014 0.00047 -0.00027 0.00020 2.76815 A1 1.95651 -0.00005 -0.00105 -0.00021 -0.00163 1.95489 A2 1.98917 0.00004 0.00099 0.00026 0.00254 1.99171 A3 1.93179 -0.00008 -0.00096 0.00039 -0.00075 1.93105 A4 1.78465 -0.00005 -0.00038 -0.00018 -0.00097 1.78368 A5 1.90600 0.00009 0.00233 -0.00033 0.00210 1.90810 A6 1.88891 0.00006 -0.00086 0.00000 -0.00123 1.88768 A7 2.15553 0.00000 0.00012 0.00007 0.00176 2.15729 A8 2.04022 -0.00008 -0.00016 -0.00004 -0.00156 2.03866 A9 2.08714 0.00008 -0.00002 -0.00001 -0.00020 2.08694 A10 2.15482 0.00000 -0.00339 0.00007 -0.00116 2.15366 A11 2.07857 0.00006 0.00080 0.00001 0.00039 2.07895 A12 2.04966 -0.00007 0.00255 -0.00007 0.00080 2.05045 A13 1.92682 0.00000 0.00205 -0.00005 0.00113 1.92795 A14 2.00647 -0.00008 -0.00653 -0.00040 -0.00418 2.00230 A15 1.91154 0.00004 0.00101 0.00037 0.00076 1.91230 A16 1.88936 -0.00006 0.00180 0.00012 0.00080 1.89016 A17 1.85190 0.00002 -0.00007 0.00025 0.00046 1.85236 A18 1.87073 0.00008 0.00210 -0.00024 0.00137 1.87211 A19 2.08824 0.00002 -0.00004 0.00004 -0.00017 2.08807 A20 2.10924 -0.00003 -0.00052 0.00002 -0.00016 2.10908 A21 2.08571 0.00001 0.00055 -0.00006 0.00033 2.08604 A22 2.10978 -0.00002 -0.00081 0.00013 -0.00026 2.10952 A23 2.08742 0.00001 0.00016 -0.00017 -0.00021 2.08721 A24 2.08598 0.00001 0.00064 0.00004 0.00048 2.08646 A25 2.09274 -0.00005 0.00014 -0.00002 0.00007 2.09281 A26 2.09561 0.00000 0.00026 -0.00006 0.00022 2.09584 A27 2.09483 0.00004 -0.00040 0.00009 -0.00029 2.09454 A28 2.08891 -0.00005 0.00038 -0.00013 0.00016 2.08907 A29 2.09756 0.00001 0.00014 -0.00001 0.00018 2.09775 A30 2.09672 0.00004 -0.00053 0.00014 -0.00035 2.09637 A31 2.04883 -0.00014 0.00122 -0.00010 0.00205 2.05087 A32 1.71538 0.00001 -0.00469 -0.00020 -0.00246 1.71292 A33 1.87079 -0.00014 -0.00057 0.00044 -0.00013 1.87066 A34 1.90699 0.00016 0.00319 -0.00014 0.00238 1.90937 D1 -2.35496 0.00006 0.02006 0.00292 0.02291 -2.33206 D2 0.81325 0.00007 0.02075 0.00229 0.02284 0.83609 D3 -0.33832 -0.00002 0.01961 0.00272 0.02222 -0.31610 D4 2.82989 -0.00001 0.02029 0.00209 0.02215 2.85205 D5 1.79550 0.00003 0.01844 0.00321 0.02188 1.81738 D6 -1.31947 0.00004 0.01912 0.00258 0.02181 -1.29766 D7 0.93136 0.00006 -0.01683 -0.00117 -0.01758 0.91377 D8 3.04654 -0.00002 -0.01770 -0.00140 -0.01887 3.02767 D9 -1.22586 0.00009 -0.01557 -0.00185 -0.01744 -1.24330 D10 0.04299 0.00001 0.00025 -0.00221 -0.00207 0.04093 D11 -3.11705 -0.00001 0.00107 -0.00149 -0.00063 -3.11769 D12 -3.12590 0.00000 -0.00046 -0.00157 -0.00202 -3.12792 D13 -0.00276 -0.00002 0.00037 -0.00085 -0.00058 -0.00334 D14 -0.02169 0.00000 -0.00032 0.00110 0.00090 -0.02079 D15 3.11810 0.00000 -0.00038 0.00122 0.00101 3.11911 D16 -3.13776 0.00001 0.00031 0.00050 0.00081 -3.13695 D17 0.00203 0.00001 0.00025 0.00061 0.00092 0.00295 D18 -2.42789 0.00004 -0.01871 0.00020 -0.01896 -2.44685 D19 -0.28464 -0.00008 -0.01972 0.00002 -0.02011 -0.30474 D20 1.82233 0.00000 -0.02044 -0.00030 -0.02063 1.80170 D21 0.73188 0.00006 -0.01947 -0.00051 -0.02037 0.71150 D22 2.87513 -0.00007 -0.02047 -0.00069 -0.02151 2.85361 D23 -1.30109 0.00001 -0.02120 -0.00101 -0.02204 -1.32313 D24 0.00263 0.00001 -0.00069 0.00040 -0.00022 0.00241 D25 3.14055 0.00001 -0.00075 0.00049 -0.00025 3.14030 D26 3.12687 -0.00001 -0.00011 0.00108 0.00111 3.12799 D27 -0.01840 0.00000 -0.00017 0.00117 0.00108 -0.01731 D28 0.68068 0.00017 0.01889 0.00121 0.02046 0.70114 D29 -1.29509 0.00003 0.01768 0.00132 0.01889 -1.27621 D30 2.84389 0.00008 0.01820 0.00096 0.01959 2.86348 D31 0.86811 -0.00006 0.01700 0.00106 0.01803 0.88614 D32 -1.44850 0.00011 0.02007 0.00119 0.02120 -1.42730 D33 2.85891 -0.00003 0.01886 0.00129 0.01963 2.87854 D34 -0.00108 0.00000 -0.00054 0.00009 -0.00044 -0.00152 D35 -3.14120 0.00000 -0.00027 -0.00007 -0.00037 -3.14157 D36 3.13871 0.00000 -0.00061 0.00021 -0.00033 3.13838 D37 -0.00141 0.00000 -0.00034 0.00004 -0.00026 -0.00166 D38 -0.00170 0.00001 0.00039 0.00030 0.00069 -0.00100 D39 3.13828 0.00000 0.00026 0.00009 0.00033 3.13861 D40 -3.13962 0.00000 0.00045 0.00021 0.00073 -3.13889 D41 0.00036 0.00000 0.00032 0.00000 0.00036 0.00072 D42 0.00090 -0.00001 0.00022 -0.00055 -0.00036 0.00054 D43 3.14102 -0.00001 -0.00005 -0.00038 -0.00044 3.14058 D44 -3.13908 -0.00001 0.00035 -0.00034 0.00000 -3.13908 D45 0.00104 0.00000 0.00008 -0.00017 -0.00007 0.00097 D46 -1.04370 -0.00012 -0.00141 -0.00073 -0.00318 -1.04688 D47 0.90311 -0.00022 -0.00313 -0.00037 -0.00369 0.89943 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.055297 0.001800 NO RMS Displacement 0.014043 0.001200 NO Predicted change in Energy=-9.730456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384198 1.730234 -0.164904 2 6 0 0.744191 0.738468 -0.077034 3 6 0 0.563121 -0.653053 -0.142712 4 6 0 -0.763452 -1.298746 -0.357523 5 1 0 2.176822 2.341483 0.167726 6 1 0 -0.153028 2.562975 -0.862686 7 6 0 2.035718 1.262238 0.112259 8 6 0 1.685288 -1.497161 -0.020977 9 1 0 -0.861053 -2.204439 0.275667 10 6 0 2.960490 -0.968364 0.165108 11 6 0 3.138094 0.418710 0.231946 12 1 0 1.553622 -2.576914 -0.069546 13 1 0 3.818127 -1.632392 0.260374 14 1 0 4.132734 0.835383 0.378182 15 8 0 -1.586810 1.197679 -0.718894 16 16 0 -2.197606 -0.219412 -0.037643 17 8 0 -2.300844 -0.056010 1.414390 18 1 0 -0.619648 2.146033 0.839080 19 1 0 -0.841386 -1.647201 -1.408158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504852 0.000000 3 C 2.564753 1.404789 0.000000 4 C 3.058702 2.549883 1.490925 0.000000 5 H 2.653883 2.163792 3.415794 4.708754 0.000000 6 H 1.110764 2.179696 3.372546 3.942169 2.557149 7 C 2.480289 1.406488 2.429381 3.822916 1.089843 8 C 3.836609 2.426283 1.409468 2.479710 3.874584 9 H 3.987875 3.370743 2.147117 1.109385 5.468614 10 C 4.310253 2.807827 2.437531 3.774923 3.401357 11 C 3.779434 2.434848 2.814166 4.303393 2.150633 12 H 4.723956 3.412770 2.165107 2.661855 4.963397 13 H 5.398856 3.896653 3.422959 4.635082 4.300482 14 H 4.636633 3.420356 3.902423 5.391512 2.477543 15 O 1.427163 2.460980 2.894718 2.653421 4.032284 16 S 2.665664 3.094068 2.796550 1.823207 5.073064 17 O 3.059145 3.482496 3.314109 2.654739 5.229880 18 H 1.111894 2.163459 3.193389 3.649526 2.882562 19 H 3.627915 3.158697 2.135960 1.109653 5.244292 6 7 8 9 10 6 H 0.000000 7 C 2.726362 0.000000 8 C 4.535702 2.784751 0.000000 9 H 4.952311 4.520601 2.659341 0.000000 10 C 4.818788 2.415281 1.392980 4.017997 0.000000 11 C 4.077693 1.393232 2.417680 4.782886 1.399995 12 H 5.473590 3.873571 1.088835 2.467502 2.149831 13 H 5.884933 3.402617 2.155562 4.714042 1.088829 14 H 4.784567 2.156477 3.404421 5.847130 2.161726 15 O 1.985054 3.717216 4.296031 3.618049 5.113819 16 S 3.550024 4.487626 4.087761 2.413476 5.216128 17 O 4.081332 4.715834 4.475092 2.825851 5.484043 18 H 1.813169 2.891423 4.396054 4.393440 4.792817 19 H 4.300809 4.365115 2.886325 1.773745 4.170162 11 12 13 14 15 11 C 0.000000 12 H 3.402236 0.000000 13 H 2.161081 2.475672 0.000000 14 H 1.088260 4.300703 2.490536 0.000000 15 O 4.882172 4.952930 6.179127 5.835067 0.000000 16 S 5.380480 4.430637 6.186628 6.431073 1.686808 17 O 5.586195 4.838794 6.423281 6.577175 2.575360 18 H 4.180057 5.277777 5.857067 4.951298 2.064475 19 H 4.774327 2.896949 4.949271 5.839187 3.020610 16 17 18 19 16 S 0.000000 17 O 1.464840 0.000000 18 H 2.975554 2.829558 0.000000 19 H 2.399213 3.553686 4.414507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505104 1.669350 -0.124990 2 6 0 0.674457 0.736408 -0.071730 3 6 0 0.569259 -0.658203 -0.203731 4 6 0 -0.718843 -1.363232 -0.461770 5 1 0 2.016565 2.400607 0.261714 6 1 0 -0.313863 2.545064 -0.780999 7 6 0 1.934343 1.319141 0.154806 8 6 0 1.734380 -1.445783 -0.109858 9 1 0 -0.772282 -2.301533 0.127696 10 6 0 2.977718 -0.858758 0.113541 11 6 0 3.079685 0.531177 0.246459 12 1 0 1.661556 -2.527572 -0.209803 13 1 0 3.869185 -1.479639 0.186634 14 1 0 4.049235 0.993205 0.421994 15 8 0 -1.672933 1.099708 -0.715313 16 16 0 -2.211572 -0.378430 -0.106793 17 8 0 -2.334625 -0.289028 1.350129 18 1 0 -0.770354 2.024428 0.894750 19 1 0 -0.769788 -1.665732 -1.528179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1823588 0.7277567 0.6064684 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 342.7406659934 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000832 -0.000913 -0.000257 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779808118779E-01 A.U. after 14 cycles NFock= 13 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 -0.000184630 -0.000096771 0.000147958 2 6 0.000034730 -0.000355136 -0.000124043 3 6 -0.000110696 0.000412080 0.000268072 4 6 -0.000030859 0.000119764 -0.000283525 5 1 0.000009123 0.000015331 0.000009414 6 1 -0.000000286 0.000039912 -0.000038505 7 6 -0.000154863 0.000032997 -0.000013781 8 6 -0.000086043 -0.000014593 -0.000017608 9 1 -0.000067716 0.000046640 0.000006646 10 6 0.000090582 -0.000069709 -0.000004125 11 6 0.000103577 0.000027885 0.000020388 12 1 0.000016138 -0.000032350 -0.000010627 13 1 -0.000000691 -0.000019342 -0.000004321 14 1 0.000000536 0.000016566 0.000005161 15 8 0.000040119 -0.000349203 -0.000214872 16 16 0.000224291 0.000229317 0.000293260 17 8 0.000027920 -0.000042532 -0.000066298 18 1 0.000051845 0.000006367 0.000026938 19 1 0.000036921 0.000032779 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412080 RMS 0.000132437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397300 RMS 0.000069942 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.06D-05 DEPred=-9.73D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 2.4847D+00 2.8356D-01 Trust test= 1.09D+00 RLast= 9.45D-02 DXMaxT set to 1.48D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00011 0.00322 0.00850 0.01638 0.01759 Eigenvalues --- 0.01854 0.01993 0.02009 0.02069 0.02164 Eigenvalues --- 0.02363 0.03303 0.05713 0.06473 0.07419 Eigenvalues --- 0.08007 0.10771 0.11323 0.12252 0.12267 Eigenvalues --- 0.13151 0.15073 0.16000 0.16013 0.16167 Eigenvalues --- 0.20196 0.20826 0.22002 0.22848 0.24146 Eigenvalues --- 0.24726 0.28488 0.31941 0.34716 0.34751 Eigenvalues --- 0.35010 0.35229 0.36014 0.36437 0.37071 Eigenvalues --- 0.37389 0.37928 0.39092 0.42955 0.44354 Eigenvalues --- 0.48159 0.51168 0.53064 0.57653 0.73473 Eigenvalues --- 0.93023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.14606869D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41913 -0.55553 0.46651 -1.64730 1.31718 Iteration 1 RMS(Cart)= 0.01980893 RMS(Int)= 0.00051030 Iteration 2 RMS(Cart)= 0.00028179 RMS(Int)= 0.00045813 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84376 -0.00004 0.00035 0.00002 0.00022 2.84398 R2 2.09904 0.00005 0.00005 0.00014 0.00019 2.09923 R3 2.69695 -0.00007 0.00013 0.00008 -0.00006 2.69688 R4 2.10117 0.00002 -0.00012 0.00003 -0.00009 2.10108 R5 2.65467 -0.00040 -0.00041 -0.00010 -0.00014 2.65453 R6 2.65788 -0.00003 -0.00005 0.00006 0.00010 2.65798 R7 2.81744 -0.00009 -0.00042 -0.00008 -0.00018 2.81726 R8 2.66351 0.00005 -0.00027 -0.00002 -0.00016 2.66334 R9 2.09643 -0.00003 -0.00087 -0.00004 -0.00091 2.09553 R10 3.44536 -0.00020 -0.00053 0.00009 -0.00023 3.44513 R11 2.09694 -0.00001 -0.00018 0.00006 -0.00012 2.09682 R12 2.05950 0.00002 -0.00008 0.00005 -0.00002 2.05948 R13 2.63283 0.00010 0.00016 0.00001 0.00004 2.63287 R14 2.63235 0.00008 0.00019 -0.00002 0.00007 2.63242 R15 2.05760 0.00003 -0.00005 0.00004 -0.00001 2.05759 R16 2.64561 0.00008 0.00047 -0.00011 0.00014 2.64574 R17 2.05759 0.00001 0.00002 -0.00003 -0.00001 2.05758 R18 2.05651 0.00001 0.00006 -0.00004 0.00002 2.05654 R19 3.18761 -0.00028 0.00105 -0.00019 0.00060 3.18821 R20 2.76815 -0.00007 -0.00031 -0.00011 -0.00042 2.76773 A1 1.95489 -0.00003 -0.00081 -0.00005 -0.00113 1.95375 A2 1.99171 0.00002 0.00227 -0.00001 0.00324 1.99495 A3 1.93105 -0.00002 -0.00127 0.00035 -0.00106 1.92999 A4 1.78368 -0.00002 0.00001 0.00007 -0.00021 1.78347 A5 1.90810 0.00000 0.00102 -0.00038 0.00071 1.90881 A6 1.88768 0.00004 -0.00120 -0.00003 -0.00152 1.88616 A7 2.15729 -0.00004 0.00000 0.00000 0.00119 2.15848 A8 2.03866 -0.00002 -0.00001 0.00005 -0.00099 2.03767 A9 2.08694 0.00007 -0.00007 -0.00003 -0.00023 2.08671 A10 2.15366 0.00001 -0.00427 0.00014 -0.00247 2.15119 A11 2.07895 0.00004 0.00086 -0.00005 0.00048 2.07943 A12 2.05045 -0.00005 0.00334 -0.00008 0.00197 2.05242 A13 1.92795 0.00000 0.00337 -0.00006 0.00263 1.93058 A14 2.00230 0.00000 -0.00771 -0.00028 -0.00586 1.99644 A15 1.91230 0.00002 0.00059 0.00029 0.00041 1.91271 A16 1.89016 -0.00009 0.00258 -0.00005 0.00165 1.89181 A17 1.85236 0.00002 0.00021 0.00010 0.00052 1.85289 A18 1.87211 0.00005 0.00139 0.00003 0.00105 1.87316 A19 2.08807 0.00000 0.00023 -0.00002 0.00008 2.08816 A20 2.10908 0.00001 -0.00039 0.00006 -0.00008 2.10900 A21 2.08604 -0.00001 0.00016 -0.00004 -0.00001 2.08603 A22 2.10952 0.00001 -0.00068 0.00009 -0.00027 2.10925 A23 2.08721 0.00001 0.00035 -0.00007 0.00012 2.08733 A24 2.08646 -0.00002 0.00033 -0.00003 0.00015 2.08660 A25 2.09281 -0.00007 0.00002 -0.00002 -0.00004 2.09277 A26 2.09584 0.00002 -0.00005 0.00005 0.00002 2.09585 A27 2.09454 0.00005 0.00003 -0.00003 0.00002 2.09456 A28 2.08907 -0.00006 0.00025 -0.00005 0.00013 2.08920 A29 2.09775 0.00001 -0.00017 0.00006 -0.00007 2.09767 A30 2.09637 0.00005 -0.00008 -0.00002 -0.00006 2.09631 A31 2.05087 -0.00009 0.00053 -0.00005 0.00116 2.05203 A32 1.71292 -0.00005 -0.00713 -0.00021 -0.00547 1.70745 A33 1.87066 0.00001 0.00190 0.00033 0.00224 1.87290 A34 1.90937 0.00011 0.00281 -0.00006 0.00222 1.91159 D1 -2.33206 0.00001 0.02332 0.00180 0.02507 -2.30698 D2 0.83609 0.00001 0.02533 0.00093 0.02611 0.86220 D3 -0.31610 -0.00001 0.02437 0.00186 0.02617 -0.28993 D4 2.85205 -0.00001 0.02637 0.00099 0.02721 2.87926 D5 1.81738 0.00004 0.02345 0.00208 0.02571 1.84309 D6 -1.29766 0.00004 0.02546 0.00121 0.02675 -1.27090 D7 0.91377 0.00008 -0.02023 -0.00051 -0.02044 0.89333 D8 3.02767 0.00005 -0.01991 -0.00052 -0.02026 3.00742 D9 -1.24330 0.00006 -0.01921 -0.00093 -0.02016 -1.26346 D10 0.04093 0.00002 0.00465 -0.00174 0.00286 0.04378 D11 -3.11769 -0.00002 0.00334 -0.00168 0.00150 -3.11619 D12 -3.12792 0.00002 0.00259 -0.00084 0.00178 -3.12614 D13 -0.00334 -0.00002 0.00129 -0.00079 0.00042 -0.00292 D14 -0.02079 0.00001 -0.00192 0.00125 -0.00058 -0.02137 D15 3.11911 0.00001 -0.00218 0.00131 -0.00073 3.11838 D16 -3.13695 0.00001 -0.00002 0.00042 0.00039 -3.13656 D17 0.00295 0.00001 -0.00027 0.00047 0.00024 0.00319 D18 -2.44685 0.00002 -0.03391 0.00066 -0.03360 -2.48045 D19 -0.30474 -0.00010 -0.03369 0.00034 -0.03368 -0.33842 D20 1.80170 -0.00002 -0.03650 0.00039 -0.03602 1.76568 D21 0.71150 0.00006 -0.03256 0.00060 -0.03225 0.67925 D22 2.85361 -0.00006 -0.03234 0.00028 -0.03233 2.82128 D23 -1.32313 0.00002 -0.03514 0.00034 -0.03467 -1.35780 D24 0.00241 0.00001 -0.00130 0.00057 -0.00068 0.00173 D25 3.14030 0.00002 -0.00102 0.00056 -0.00045 3.13985 D26 3.12799 -0.00002 -0.00274 0.00062 -0.00200 3.12599 D27 -0.01731 -0.00001 -0.00246 0.00062 -0.00178 -0.01909 D28 0.70114 0.00016 0.03173 0.00071 0.03273 0.73387 D29 -1.27621 0.00006 0.03118 0.00077 0.03186 -1.24435 D30 2.86348 0.00009 0.03255 0.00040 0.03330 2.89678 D31 0.88614 -0.00001 0.03200 0.00046 0.03243 0.91857 D32 -1.42730 0.00010 0.03477 0.00051 0.03525 -1.39205 D33 2.87854 -0.00001 0.03422 0.00057 0.03438 2.91292 D34 -0.00152 0.00001 -0.00075 0.00008 -0.00066 -0.00218 D35 -3.14157 0.00000 -0.00039 0.00008 -0.00033 3.14129 D36 3.13838 0.00000 -0.00100 0.00013 -0.00081 3.13757 D37 -0.00166 0.00000 -0.00064 0.00013 -0.00048 -0.00215 D38 -0.00100 0.00000 0.00028 -0.00002 0.00027 -0.00073 D39 3.13861 0.00000 0.00016 0.00008 0.00023 3.13884 D40 -3.13889 -0.00001 0.00000 -0.00001 0.00004 -3.13885 D41 0.00072 -0.00001 -0.00012 0.00009 0.00000 0.00072 D42 0.00054 -0.00001 0.00074 -0.00031 0.00040 0.00094 D43 3.14058 -0.00001 0.00039 -0.00031 0.00007 3.14065 D44 -3.13908 -0.00001 0.00086 -0.00041 0.00044 -3.13863 D45 0.00097 0.00000 0.00051 -0.00041 0.00011 0.00108 D46 -1.04688 -0.00011 -0.00609 -0.00070 -0.00760 -1.05448 D47 0.89943 -0.00009 -0.00628 -0.00045 -0.00687 0.89255 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.080156 0.001800 NO RMS Displacement 0.019837 0.001200 NO Predicted change in Energy=-1.371072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385562 1.730025 -0.176267 2 6 0 0.741743 0.737436 -0.082040 3 6 0 0.561545 -0.654186 -0.146423 4 6 0 -0.764752 -1.297302 -0.369831 5 1 0 2.172881 2.341028 0.168421 6 1 0 -0.159933 2.547527 -0.893762 7 6 0 2.032188 1.261711 0.113538 8 6 0 1.682785 -1.498186 -0.016664 9 1 0 -0.857922 -2.220909 0.236748 10 6 0 2.956935 -0.968862 0.175306 11 6 0 3.133987 0.418441 0.240374 12 1 0 1.551335 -2.578023 -0.063804 13 1 0 3.814115 -1.632586 0.276574 14 1 0 4.127805 0.835498 0.391124 15 8 0 -1.598381 1.193104 -0.703034 16 16 0 -2.192688 -0.223798 -0.006195 17 8 0 -2.258427 -0.063848 1.448178 18 1 0 -0.606607 2.166352 0.822212 19 1 0 -0.850866 -1.613915 -1.429799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504967 0.000000 3 C 2.565612 1.404717 0.000000 4 C 3.057117 2.548041 1.490829 0.000000 5 H 2.652878 2.163884 3.415675 4.707106 0.000000 6 H 1.110863 2.179068 3.366008 3.927215 2.571555 7 C 2.479681 1.406543 2.429204 3.821658 1.089831 8 C 3.837301 2.426488 1.409381 2.481032 3.874793 9 H 4.000448 3.378218 2.148564 1.108904 5.477381 10 C 4.310438 2.807981 2.437299 3.775712 3.401493 11 C 3.779030 2.434859 2.813823 4.303056 2.150637 12 H 4.724774 3.412923 2.165100 2.664236 4.963598 13 H 5.399028 3.896804 3.422778 4.636408 4.300576 14 H 4.636010 3.420368 3.902093 5.391197 2.477487 15 O 1.427130 2.463625 2.896131 2.647279 4.037274 16 S 2.666844 3.088788 2.791182 1.823086 5.066263 17 O 3.060135 3.461885 3.292946 2.656620 5.201702 18 H 1.111846 2.162757 3.202853 3.666453 2.860683 19 H 3.601359 3.143518 2.136126 1.109590 5.228664 6 7 8 9 10 6 H 0.000000 7 C 2.733746 0.000000 8 C 4.531303 2.784972 0.000000 9 H 4.950073 4.527313 2.653627 0.000000 10 C 4.819000 2.415456 1.393017 4.015536 0.000000 11 C 4.082790 1.393253 2.417750 4.785553 1.400068 12 H 5.467040 3.873787 1.088829 2.454053 2.149951 13 H 5.885243 3.402764 2.155602 4.709102 1.088827 14 H 4.792355 2.156460 3.404482 5.850036 2.161765 15 O 1.984936 3.721899 4.298861 3.617590 5.118250 16 S 3.549664 4.480029 4.079641 2.414347 5.206408 17 O 4.087498 4.684843 4.442549 2.842866 5.444195 18 H 1.813664 2.878165 4.401576 4.433282 4.790291 19 H 4.252331 4.354665 2.903399 1.773660 4.182320 11 12 13 14 15 11 C 0.000000 12 H 3.402368 0.000000 13 H 2.161156 2.475860 0.000000 14 H 1.088272 4.300847 2.490575 0.000000 15 O 4.887272 4.954869 6.183792 5.840742 0.000000 16 S 5.370916 4.423053 6.176272 6.420950 1.687128 17 O 5.547029 4.808477 6.380390 6.535300 2.577461 18 H 4.169625 5.286855 5.854267 4.936767 2.063299 19 H 4.774829 2.926775 4.967304 5.839738 2.994382 16 17 18 19 16 S 0.000000 17 O 1.464618 0.000000 18 H 2.985755 2.845020 0.000000 19 H 2.399908 3.559028 4.406998 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507663 1.672463 -0.140662 2 6 0 0.670373 0.737768 -0.081475 3 6 0 0.565915 -0.656473 -0.217161 4 6 0 -0.721569 -1.357190 -0.489104 5 1 0 2.010629 2.400602 0.266508 6 1 0 -0.319103 2.535835 -0.813751 7 6 0 1.928729 1.319454 0.156318 8 6 0 1.729550 -1.445087 -0.115189 9 1 0 -0.771046 -2.313762 0.069635 10 6 0 2.971400 -0.859050 0.119044 11 6 0 3.072941 0.530681 0.255159 12 1 0 1.656829 -2.526651 -0.217554 13 1 0 3.861963 -1.480486 0.198148 14 1 0 4.041330 0.991910 0.439080 15 8 0 -1.684495 1.098940 -0.708848 16 16 0 -2.208746 -0.380801 -0.090843 17 8 0 -2.297627 -0.297872 1.368721 18 1 0 -0.761888 2.045679 0.875350 19 1 0 -0.779860 -1.624261 -1.564495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709690 0.7307876 0.6094907 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 342.8681191194 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001124 -0.001316 -0.000414 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779951804579E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120391 -0.000090996 0.000053785 2 6 0.000084912 -0.000246553 -0.000079373 3 6 -0.000065444 0.000244924 0.000189628 4 6 -0.000006610 0.000144272 -0.000199472 5 1 0.000008412 0.000014083 0.000006531 6 1 -0.000002686 0.000047625 -0.000013048 7 6 -0.000139554 0.000007593 -0.000019147 8 6 -0.000097105 0.000016589 -0.000016350 9 1 -0.000057935 -0.000007127 0.000016298 10 6 0.000077597 -0.000021049 -0.000000968 11 6 0.000087641 -0.000013472 0.000014001 12 1 0.000011145 -0.000023425 -0.000007071 13 1 -0.000005119 -0.000011668 -0.000003025 14 1 -0.000005879 0.000011183 0.000004455 15 8 0.000001060 -0.000272560 -0.000107431 16 16 0.000172326 0.000158917 0.000227335 17 8 0.000008927 -0.000015763 -0.000084837 18 1 0.000015670 0.000036716 0.000032944 19 1 0.000033033 0.000020710 -0.000014254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272560 RMS 0.000095250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268814 RMS 0.000050229 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -1.44D-05 DEPred=-1.37D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 2.4847D+00 4.1476D-01 Trust test= 1.05D+00 RLast= 1.38D-01 DXMaxT set to 1.48D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00011 0.00279 0.00894 0.01637 0.01752 Eigenvalues --- 0.01856 0.01976 0.02010 0.02070 0.02164 Eigenvalues --- 0.02363 0.03653 0.05710 0.06482 0.07338 Eigenvalues --- 0.07818 0.10722 0.11275 0.12199 0.12295 Eigenvalues --- 0.12975 0.14975 0.16000 0.16013 0.16167 Eigenvalues --- 0.20197 0.20669 0.22002 0.22771 0.24136 Eigenvalues --- 0.24713 0.28425 0.31444 0.34701 0.34748 Eigenvalues --- 0.34987 0.35227 0.36147 0.36365 0.36965 Eigenvalues --- 0.37407 0.37506 0.39204 0.43181 0.44429 Eigenvalues --- 0.48194 0.51153 0.51769 0.57925 0.72831 Eigenvalues --- 0.91375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.19950730D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38953 -1.42320 0.23617 0.24463 -0.44713 Iteration 1 RMS(Cart)= 0.05715501 RMS(Int)= 0.00194990 Iteration 2 RMS(Cart)= 0.00235372 RMS(Int)= 0.00052008 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00052008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84398 0.00001 0.00063 0.00014 0.00077 2.84474 R2 2.09923 0.00004 0.00049 0.00002 0.00052 2.09974 R3 2.69688 -0.00004 -0.00023 -0.00002 -0.00010 2.69679 R4 2.10108 0.00004 0.00029 -0.00001 0.00028 2.10136 R5 2.65453 -0.00027 -0.00033 0.00020 -0.00059 2.65394 R6 2.65798 -0.00005 0.00022 -0.00011 -0.00002 2.65796 R7 2.81726 -0.00007 -0.00073 -0.00009 -0.00101 2.81625 R8 2.66334 0.00000 -0.00065 -0.00025 -0.00103 2.66231 R9 2.09553 0.00002 -0.00219 0.00005 -0.00213 2.09339 R10 3.44513 -0.00014 -0.00159 0.00030 -0.00137 3.44377 R11 2.09682 0.00001 0.00040 -0.00018 0.00022 2.09704 R12 2.05948 0.00002 -0.00003 0.00001 -0.00002 2.05946 R13 2.63287 0.00008 0.00008 0.00013 0.00034 2.63321 R14 2.63242 0.00006 0.00016 0.00011 0.00040 2.63282 R15 2.05759 0.00002 -0.00002 -0.00001 -0.00003 2.05756 R16 2.64574 0.00002 0.00027 -0.00017 0.00037 2.64611 R17 2.05758 0.00000 -0.00005 -0.00002 -0.00007 2.05751 R18 2.05654 0.00000 0.00003 -0.00002 0.00001 2.05655 R19 3.18821 -0.00022 0.00206 -0.00028 0.00208 3.19029 R20 2.76773 -0.00009 -0.00111 -0.00022 -0.00132 2.76640 A1 1.95375 -0.00001 -0.00262 -0.00013 -0.00227 1.95148 A2 1.99495 0.00001 0.01004 0.00023 0.00869 2.00364 A3 1.92999 0.00001 -0.00297 0.00013 -0.00257 1.92743 A4 1.78347 0.00000 -0.00050 0.00008 0.00014 1.78361 A5 1.90881 -0.00002 0.00104 -0.00015 0.00077 1.90958 A6 1.88616 0.00001 -0.00506 -0.00019 -0.00479 1.88137 A7 2.15848 -0.00005 0.00356 -0.00008 0.00190 2.16038 A8 2.03767 0.00000 -0.00286 0.00009 -0.00143 2.03624 A9 2.08671 0.00005 -0.00080 0.00000 -0.00057 2.08614 A10 2.15119 0.00001 -0.00753 0.00004 -0.00923 2.14195 A11 2.07943 0.00003 0.00149 -0.00004 0.00177 2.08120 A12 2.05242 -0.00004 0.00595 0.00000 0.00739 2.05981 A13 1.93058 0.00000 0.00806 0.00010 0.00880 1.93938 A14 1.99644 0.00001 -0.01588 -0.00026 -0.01811 1.97832 A15 1.91271 0.00001 0.00033 0.00003 0.00082 1.91353 A16 1.89181 -0.00007 0.00567 -0.00028 0.00626 1.89807 A17 1.85289 0.00001 0.00023 0.00031 0.00030 1.85319 A18 1.87316 0.00004 0.00253 0.00014 0.00297 1.87612 A19 2.08816 0.00000 0.00013 0.00013 0.00042 2.08858 A20 2.10900 0.00001 -0.00017 0.00000 -0.00050 2.10850 A21 2.08603 -0.00001 0.00004 -0.00013 0.00007 2.08610 A22 2.10925 0.00001 -0.00081 0.00005 -0.00111 2.10813 A23 2.08733 0.00001 0.00028 0.00006 0.00051 2.08784 A24 2.08660 -0.00002 0.00054 -0.00011 0.00060 2.08721 A25 2.09277 -0.00005 -0.00011 0.00002 -0.00004 2.09273 A26 2.09585 0.00001 0.00017 -0.00013 0.00000 2.09586 A27 2.09456 0.00004 -0.00006 0.00012 0.00003 2.09459 A28 2.08920 -0.00005 0.00040 -0.00003 0.00045 2.08965 A29 2.09767 0.00001 -0.00012 -0.00012 -0.00028 2.09739 A30 2.09631 0.00004 -0.00028 0.00015 -0.00017 2.09614 A31 2.05203 -0.00004 0.00422 0.00049 0.00348 2.05551 A32 1.70745 -0.00005 -0.01513 -0.00020 -0.01725 1.69020 A33 1.87290 0.00004 0.00750 0.00000 0.00747 1.88037 A34 1.91159 0.00007 0.00504 0.00056 0.00602 1.91761 D1 -2.30698 0.00001 0.06862 0.00171 0.07047 -2.23651 D2 0.86220 0.00000 0.07254 0.00142 0.07421 0.93642 D3 -0.28993 0.00000 0.07287 0.00187 0.07484 -0.21509 D4 2.87926 0.00000 0.07679 0.00158 0.07859 2.95785 D5 1.84309 0.00003 0.07123 0.00190 0.07288 1.91597 D6 -1.27090 0.00003 0.07515 0.00161 0.07662 -1.19428 D7 0.89333 0.00006 -0.05966 -0.00152 -0.06154 0.83179 D8 3.00742 0.00005 -0.05787 -0.00150 -0.05962 2.94779 D9 -1.26346 0.00003 -0.05893 -0.00171 -0.06057 -1.32403 D10 0.04378 0.00002 0.01098 -0.00030 0.01086 0.05464 D11 -3.11619 -0.00001 0.00651 -0.00039 0.00633 -3.10985 D12 -3.12614 0.00002 0.00694 0.00000 0.00700 -3.11914 D13 -0.00292 -0.00001 0.00246 -0.00009 0.00247 -0.00045 D14 -0.02137 0.00001 -0.00322 0.00030 -0.00305 -0.02442 D15 3.11838 0.00000 -0.00384 0.00032 -0.00370 3.11468 D16 -3.13656 0.00001 0.00046 0.00002 0.00048 -3.13607 D17 0.00319 0.00000 -0.00016 0.00004 -0.00017 0.00302 D18 -2.48045 0.00001 -0.09929 -0.00071 -0.09964 -2.58009 D19 -0.33842 -0.00007 -0.09722 -0.00120 -0.09796 -0.43638 D20 1.76568 -0.00001 -0.10448 -0.00118 -0.10573 1.65995 D21 0.67925 0.00003 -0.09482 -0.00063 -0.09511 0.58414 D22 2.82128 -0.00004 -0.09274 -0.00112 -0.09343 2.72785 D23 -1.35780 0.00002 -0.10001 -0.00109 -0.10120 -1.45900 D24 0.00173 0.00001 -0.00269 0.00005 -0.00273 -0.00100 D25 3.13985 0.00001 -0.00201 0.00006 -0.00199 3.13786 D26 3.12599 -0.00002 -0.00711 -0.00003 -0.00722 3.11877 D27 -0.01909 -0.00001 -0.00643 -0.00002 -0.00647 -0.02556 D28 0.73387 0.00011 0.09201 0.00110 0.09275 0.82662 D29 -1.24435 0.00004 0.09049 0.00058 0.09105 -1.15330 D30 2.89678 0.00007 0.09569 0.00083 0.09620 2.99299 D31 0.91857 0.00000 0.09417 0.00030 0.09450 1.01307 D32 -1.39205 0.00007 0.09999 0.00113 0.10119 -1.29086 D33 2.91292 0.00000 0.09847 0.00060 0.09949 3.01241 D34 -0.00218 0.00000 -0.00197 0.00005 -0.00194 -0.00412 D35 3.14129 0.00000 -0.00083 0.00004 -0.00077 3.14052 D36 3.13757 0.00000 -0.00258 0.00007 -0.00259 3.13498 D37 -0.00215 0.00000 -0.00144 0.00006 -0.00142 -0.00357 D38 -0.00073 0.00000 0.00059 0.00004 0.00064 -0.00009 D39 3.13884 0.00000 0.00059 -0.00005 0.00058 3.13941 D40 -3.13885 -0.00001 -0.00009 0.00003 -0.00010 -3.13895 D41 0.00072 -0.00001 -0.00009 -0.00005 -0.00017 0.00056 D42 0.00094 -0.00001 0.00175 -0.00009 0.00170 0.00264 D43 3.14065 0.00000 0.00061 -0.00008 0.00053 3.14119 D44 -3.13863 -0.00001 0.00174 0.00000 0.00177 -3.13687 D45 0.00108 0.00000 0.00061 0.00001 0.00060 0.00168 D46 -1.05448 -0.00008 -0.01881 0.00012 -0.01770 -1.07218 D47 0.89255 -0.00004 -0.01565 0.00019 -0.01533 0.87722 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.234889 0.001800 NO RMS Displacement 0.057335 0.001200 NO Predicted change in Energy=-2.133849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390310 1.727495 -0.207978 2 6 0 0.735440 0.734307 -0.096560 3 6 0 0.557606 -0.657519 -0.156163 4 6 0 -0.768446 -1.290364 -0.405310 5 1 0 2.162391 2.339793 0.167398 6 1 0 -0.184318 2.500192 -0.979425 7 6 0 2.022588 1.260219 0.115587 8 6 0 1.675220 -1.501382 -0.002378 9 1 0 -0.851674 -2.262441 0.119388 10 6 0 2.946415 -0.970463 0.205647 11 6 0 3.122395 0.417490 0.263527 12 1 0 1.543900 -2.581445 -0.044015 13 1 0 3.801883 -1.633318 0.325061 14 1 0 4.113880 0.835611 0.426256 15 8 0 -1.630186 1.179393 -0.653897 16 16 0 -2.174018 -0.238525 0.083577 17 8 0 -2.134130 -0.089135 1.539306 18 1 0 -0.570097 2.222025 0.771637 19 1 0 -0.878358 -1.512427 -1.487002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505374 0.000000 3 C 2.567006 1.404406 0.000000 4 C 3.047852 2.540924 1.490296 0.000000 5 H 2.651811 2.164128 3.415246 4.700622 0.000000 6 H 1.111136 2.178015 3.346542 3.878031 2.616863 7 C 2.478935 1.406534 2.428526 3.816632 1.089821 8 C 3.838533 2.427007 1.408835 2.485636 3.875666 9 H 4.029841 3.397950 2.153549 1.107776 5.501586 10 C 4.310893 2.808199 2.436237 3.778333 3.402051 11 C 3.778562 2.434664 2.812460 4.301483 2.150837 12 H 4.725994 3.413295 2.164912 2.672895 4.964455 13 H 5.399415 3.896985 3.421856 4.641010 4.300978 14 H 4.635239 3.420154 3.900735 5.389654 2.477474 15 O 1.427078 2.470812 2.899727 2.627564 4.050271 16 S 2.670553 3.073076 2.773950 1.822363 5.045711 17 O 3.064972 3.404196 3.231581 2.662625 5.122687 18 H 1.111993 2.161365 3.228668 3.709639 2.800976 19 H 3.517270 3.096044 2.136350 1.109708 5.179073 6 7 8 9 10 6 H 0.000000 7 C 2.758082 0.000000 8 C 4.519412 2.785861 0.000000 9 H 4.933094 4.546485 2.641823 0.000000 10 C 4.821963 2.416094 1.393229 4.012746 0.000000 11 C 4.100845 1.393433 2.418076 4.795418 1.400262 12 H 5.448372 3.874661 1.088813 2.422239 2.150498 13 H 5.888751 3.403282 2.155765 4.700393 1.088790 14 H 4.818845 2.156457 3.404750 5.860786 2.161838 15 O 1.985198 3.733818 4.305431 3.612516 5.128935 16 S 3.548161 4.456317 4.052015 2.417873 5.173922 17 O 4.104922 4.596307 4.345385 2.895534 5.326098 18 H 1.814503 2.842092 4.416368 4.540390 4.783114 19 H 4.103709 4.321035 2.953810 1.773055 4.217544 11 12 13 14 15 11 C 0.000000 12 H 3.402916 0.000000 13 H 2.161320 2.476620 0.000000 14 H 1.088277 4.301420 2.490621 0.000000 15 O 4.899918 4.958899 6.194924 5.854845 0.000000 16 S 5.339918 4.396415 6.141266 6.388180 1.688228 17 O 5.432802 4.716611 6.252611 6.413396 2.583266 18 H 4.141138 5.311082 5.846137 4.897047 2.059858 19 H 4.774407 3.015352 5.020244 5.839202 2.916368 16 17 18 19 16 S 0.000000 17 O 1.463918 0.000000 18 H 3.016669 2.894301 0.000000 19 H 2.401724 3.572291 4.375226 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515937 1.681038 -0.182229 2 6 0 0.658749 0.742490 -0.108812 3 6 0 0.555741 -0.650404 -0.255760 4 6 0 -0.730719 -1.334577 -0.568664 5 1 0 1.994296 2.400486 0.279537 6 1 0 -0.338390 2.509178 -0.901454 7 6 0 1.912626 1.320328 0.159951 8 6 0 1.713711 -1.443125 -0.131212 9 1 0 -0.771084 -2.339981 -0.105305 10 6 0 2.951464 -0.860869 0.133426 11 6 0 3.052854 0.528174 0.278384 12 1 0 1.640371 -2.523954 -0.240507 13 1 0 3.838689 -1.484628 0.229436 14 1 0 4.018034 0.986294 0.485510 15 8 0 -1.717589 1.097852 -0.684701 16 16 0 -2.197792 -0.388835 -0.044951 17 8 0 -2.189855 -0.327063 1.417641 18 1 0 -0.737735 2.104642 0.821710 19 1 0 -0.810896 -1.495332 -1.663735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1393976 0.7400831 0.6187645 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 343.2738039804 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004015 -0.003970 -0.001196 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780023137905E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117275 0.000076657 -0.000096899 2 6 0.000165445 0.000378546 0.000160082 3 6 0.000002042 -0.000302558 -0.000207629 4 6 0.000143169 -0.000315811 0.000081301 5 1 0.000004931 -0.000010849 -0.000003652 6 1 0.000017179 -0.000010204 0.000034652 7 6 -0.000052483 -0.000038069 -0.000010141 8 6 -0.000023991 0.000007787 -0.000017387 9 1 0.000029885 0.000006070 0.000028710 10 6 0.000022502 0.000137219 0.000016939 11 6 0.000003769 -0.000136108 -0.000011967 12 1 0.000005431 0.000007486 0.000006946 13 1 -0.000008817 -0.000000387 0.000000321 14 1 -0.000012689 0.000001021 -0.000001519 15 8 -0.000146305 0.000023444 0.000212226 16 16 -0.000173628 0.000151206 -0.000058074 17 8 -0.000017137 -0.000020169 -0.000119323 18 1 -0.000047579 0.000034415 -0.000044682 19 1 -0.000028997 0.000010305 0.000030095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378546 RMS 0.000109213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362892 RMS 0.000059200 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 19 21 22 23 DE= -7.13D-06 DEPred=-2.13D-05 R= 3.34D-01 Trust test= 3.34D-01 RLast= 4.01D-01 DXMaxT set to 1.48D+00 ITU= 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00031 0.00290 0.00934 0.01636 0.01748 Eigenvalues --- 0.01856 0.01969 0.02010 0.02070 0.02164 Eigenvalues --- 0.02362 0.03506 0.05637 0.06448 0.07383 Eigenvalues --- 0.07880 0.10599 0.11156 0.12137 0.12351 Eigenvalues --- 0.12958 0.15004 0.16000 0.16013 0.16167 Eigenvalues --- 0.20191 0.20602 0.22002 0.22776 0.24146 Eigenvalues --- 0.24708 0.28236 0.31554 0.34699 0.34750 Eigenvalues --- 0.34988 0.35226 0.36075 0.36386 0.36992 Eigenvalues --- 0.37369 0.37604 0.39201 0.43230 0.44442 Eigenvalues --- 0.48213 0.51153 0.51922 0.57966 0.72893 Eigenvalues --- 0.91817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.09711195D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65229 0.04826 0.05611 0.31433 -0.07098 Iteration 1 RMS(Cart)= 0.03451165 RMS(Int)= 0.00071597 Iteration 2 RMS(Cart)= 0.00084923 RMS(Int)= 0.00021858 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00021858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84474 0.00008 -0.00043 0.00004 -0.00041 2.84433 R2 2.09974 -0.00003 -0.00032 0.00002 -0.00030 2.09944 R3 2.69679 0.00013 0.00020 0.00004 0.00017 2.69695 R4 2.10136 -0.00002 -0.00017 0.00000 -0.00017 2.10119 R5 2.65394 0.00036 0.00021 0.00010 0.00050 2.65445 R6 2.65796 -0.00007 0.00003 -0.00014 -0.00006 2.65791 R7 2.81625 0.00006 0.00056 -0.00004 0.00062 2.81687 R8 2.66231 -0.00004 0.00065 -0.00006 0.00065 2.66296 R9 2.09339 0.00001 0.00134 -0.00004 0.00131 2.09470 R10 3.44377 0.00025 0.00088 0.00014 0.00107 3.44484 R11 2.09704 -0.00003 -0.00018 -0.00004 -0.00022 2.09683 R12 2.05946 -0.00001 0.00000 0.00001 0.00001 2.05947 R13 2.63321 0.00002 -0.00026 0.00013 -0.00019 2.63302 R14 2.63282 0.00001 -0.00030 0.00011 -0.00024 2.63258 R15 2.05756 -0.00001 0.00001 0.00002 0.00003 2.05759 R16 2.64611 -0.00011 -0.00024 0.00002 -0.00033 2.64578 R17 2.05751 -0.00001 0.00002 0.00002 0.00004 2.05756 R18 2.05655 -0.00001 -0.00002 0.00001 -0.00001 2.05653 R19 3.19029 0.00001 -0.00145 -0.00024 -0.00182 3.18847 R20 2.76640 -0.00012 0.00086 -0.00014 0.00072 2.76713 A1 1.95148 0.00000 0.00144 -0.00010 0.00116 1.95263 A2 2.00364 -0.00002 -0.00554 0.00011 -0.00484 1.99880 A3 1.92743 0.00005 0.00168 0.00019 0.00178 1.92921 A4 1.78361 0.00004 0.00004 0.00004 -0.00014 1.78347 A5 1.90958 -0.00003 -0.00044 -0.00018 -0.00058 1.90900 A6 1.88137 -0.00005 0.00285 -0.00009 0.00259 1.88396 A7 2.16038 -0.00002 -0.00143 -0.00008 -0.00087 2.15951 A8 2.03624 0.00007 0.00112 0.00008 0.00065 2.03689 A9 2.08614 -0.00005 0.00038 0.00001 0.00029 2.08643 A10 2.14195 0.00004 0.00524 0.00010 0.00609 2.14805 A11 2.08120 -0.00005 -0.00100 -0.00002 -0.00117 2.08003 A12 2.05981 0.00001 -0.00418 -0.00008 -0.00488 2.05494 A13 1.93938 0.00002 -0.00522 0.00012 -0.00538 1.93400 A14 1.97832 -0.00004 0.01055 -0.00025 0.01119 1.98951 A15 1.91353 0.00000 -0.00039 0.00006 -0.00053 1.91300 A16 1.89807 0.00006 -0.00366 -0.00008 -0.00412 1.89395 A17 1.85319 0.00001 -0.00032 0.00023 0.00001 1.85320 A18 1.87612 -0.00004 -0.00158 -0.00006 -0.00178 1.87434 A19 2.08858 0.00000 -0.00025 0.00003 -0.00029 2.08829 A20 2.10850 0.00001 0.00022 0.00005 0.00040 2.10890 A21 2.08610 -0.00001 0.00002 -0.00007 -0.00012 2.08599 A22 2.10813 0.00000 0.00058 0.00004 0.00078 2.10891 A23 2.08784 0.00000 -0.00028 0.00003 -0.00033 2.08752 A24 2.08721 -0.00001 -0.00030 -0.00007 -0.00045 2.08676 A25 2.09273 0.00004 0.00005 -0.00004 -0.00001 2.09273 A26 2.09586 -0.00003 0.00003 -0.00007 -0.00002 2.09583 A27 2.09459 -0.00001 -0.00009 0.00011 0.00003 2.09462 A28 2.08965 0.00004 -0.00023 -0.00004 -0.00030 2.08936 A29 2.09739 -0.00003 0.00020 -0.00007 0.00015 2.09754 A30 2.09614 -0.00001 0.00003 0.00010 0.00015 2.09629 A31 2.05551 0.00009 -0.00196 0.00016 -0.00134 2.05417 A32 1.69020 0.00007 0.01021 0.00003 0.01109 1.70129 A33 1.88037 -0.00003 -0.00469 -0.00002 -0.00472 1.87566 A34 1.91761 -0.00006 -0.00340 0.00027 -0.00333 1.91428 D1 -2.23651 0.00000 -0.04189 0.00086 -0.04108 -2.27759 D2 0.93642 -0.00001 -0.04437 0.00066 -0.04381 0.89261 D3 -0.21509 0.00004 -0.04454 0.00091 -0.04367 -0.25876 D4 2.95785 0.00003 -0.04702 0.00071 -0.04640 2.91145 D5 1.91597 0.00000 -0.04352 0.00103 -0.04240 1.87357 D6 -1.19428 -0.00001 -0.04600 0.00082 -0.04513 -1.23941 D7 0.83179 -0.00005 0.03625 -0.00075 0.03566 0.86745 D8 2.94779 -0.00003 0.03510 -0.00079 0.03441 2.98220 D9 -1.32403 -0.00006 0.03573 -0.00101 0.03471 -1.28932 D10 0.05464 -0.00001 -0.00698 -0.00026 -0.00731 0.04733 D11 -3.10985 0.00001 -0.00409 -0.00033 -0.00451 -3.11436 D12 -3.11914 0.00000 -0.00442 -0.00005 -0.00450 -3.12364 D13 -0.00045 0.00002 -0.00154 -0.00012 -0.00170 -0.00215 D14 -0.02442 0.00000 0.00207 0.00023 0.00235 -0.02206 D15 3.11468 0.00000 0.00246 0.00026 0.00279 3.11747 D16 -3.13607 -0.00001 -0.00027 0.00004 -0.00023 -3.13631 D17 0.00302 -0.00001 0.00012 0.00007 0.00021 0.00323 D18 -2.58009 0.00002 0.06094 -0.00016 0.06061 -2.51948 D19 -0.43638 0.00008 0.05985 -0.00036 0.05931 -0.37707 D20 1.65995 0.00000 0.06465 -0.00056 0.06412 1.72407 D21 0.58414 0.00000 0.05805 -0.00009 0.05781 0.64195 D22 2.72785 0.00007 0.05696 -0.00029 0.05650 2.78435 D23 -1.45900 -0.00002 0.06176 -0.00049 0.06132 -1.39769 D24 -0.00100 -0.00001 0.00169 0.00006 0.00179 0.00079 D25 3.13786 -0.00001 0.00120 0.00011 0.00132 3.13918 D26 3.11877 0.00001 0.00454 0.00000 0.00458 3.12335 D27 -0.02556 0.00001 0.00405 0.00004 0.00411 -0.02145 D28 0.82662 -0.00010 -0.05680 0.00040 -0.05626 0.77035 D29 -1.15330 -0.00006 -0.05590 0.00011 -0.05579 -1.20909 D30 2.99299 -0.00006 -0.05896 0.00033 -0.05850 2.93449 D31 1.01307 -0.00002 -0.05805 0.00003 -0.05803 0.95504 D32 -1.29086 -0.00004 -0.06195 0.00052 -0.06145 -1.35231 D33 3.01241 0.00000 -0.06104 0.00023 -0.06099 2.95142 D34 -0.00412 0.00000 0.00118 0.00005 0.00124 -0.00288 D35 3.14052 0.00000 0.00052 0.00000 0.00051 3.14103 D36 3.13498 0.00000 0.00157 0.00008 0.00168 3.13665 D37 -0.00357 0.00000 0.00091 0.00002 0.00095 -0.00262 D38 -0.00009 0.00000 -0.00040 0.00005 -0.00036 -0.00045 D39 3.13941 0.00000 -0.00033 -0.00002 -0.00036 3.13906 D40 -3.13895 0.00000 0.00009 0.00001 0.00011 -3.13883 D41 0.00056 0.00000 0.00016 -0.00006 0.00011 0.00067 D42 0.00264 0.00001 -0.00104 -0.00011 -0.00116 0.00148 D43 3.14119 0.00000 -0.00038 -0.00006 -0.00043 3.14075 D44 -3.13687 0.00001 -0.00111 -0.00004 -0.00116 -3.13803 D45 0.00168 0.00000 -0.00045 0.00001 -0.00043 0.00125 D46 -1.07218 0.00005 0.01174 0.00009 0.01143 -1.06075 D47 0.87722 0.00003 0.01006 0.00015 0.01017 0.88739 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.144136 0.001800 NO RMS Displacement 0.034509 0.001200 NO Predicted change in Energy=-7.532713D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387143 1.729593 -0.189184 2 6 0 0.739197 0.736346 -0.087627 3 6 0 0.559889 -0.655421 -0.150396 4 6 0 -0.766121 -1.295065 -0.383877 5 1 0 2.168736 2.340494 0.168706 6 1 0 -0.168826 2.528823 -0.929342 7 6 0 2.028353 1.261094 0.114772 8 6 0 1.679822 -1.499339 -0.011354 9 1 0 -0.854913 -2.238593 0.191078 10 6 0 2.952838 -0.969477 0.187154 11 6 0 3.129419 0.418015 0.249844 12 1 0 1.548506 -2.579273 -0.056619 13 1 0 3.809349 -1.632938 0.295415 14 1 0 4.122288 0.835493 0.405581 15 8 0 -1.611755 1.188045 -0.682999 16 16 0 -2.186165 -0.229409 0.029564 17 8 0 -2.210403 -0.074695 1.485467 18 1 0 -0.591370 2.190399 0.801915 19 1 0 -0.861520 -1.574584 -1.453440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505156 0.000000 3 C 2.566450 1.404673 0.000000 4 C 3.054519 2.545659 1.490624 0.000000 5 H 2.652132 2.163928 3.415512 4.704894 0.000000 6 H 1.110975 2.178524 3.358154 3.908506 2.589474 7 C 2.479214 1.406503 2.428936 3.819907 1.089827 8 C 3.837964 2.426701 1.409177 2.482567 3.875020 9 H 4.013715 3.386609 2.150512 1.108468 5.487348 10 C 4.310694 2.808121 2.436961 3.776605 3.401627 11 C 3.778782 2.434828 2.813351 4.302497 2.150680 12 H 4.725530 3.413103 2.165032 2.667169 4.963826 13 H 5.399259 3.896930 3.422467 4.637944 4.300678 14 H 4.635529 3.420291 3.901618 5.390646 2.477399 15 O 1.427165 2.466875 2.897942 2.640153 4.042976 16 S 2.668711 3.082881 2.784723 1.822931 5.058550 17 O 3.063362 3.439847 3.269221 2.658891 5.171446 18 H 1.111903 2.162397 3.214185 3.685798 2.835783 19 H 3.569448 3.125401 2.136162 1.109593 5.209765 6 7 8 9 10 6 H 0.000000 7 C 2.743157 0.000000 8 C 4.526179 2.785205 0.000000 9 H 4.945130 4.535069 2.648085 0.000000 10 C 4.819695 2.415649 1.393100 4.013681 0.000000 11 C 4.089550 1.393332 2.417810 4.789146 1.400088 12 H 5.459260 3.874022 1.088830 2.440050 2.150119 13 H 5.886099 3.402939 2.155654 4.704577 1.088812 14 H 4.802400 2.156448 3.404543 5.853934 2.161768 15 O 1.985048 3.727219 4.302048 3.616444 5.123239 16 S 3.549226 4.471132 4.069428 2.415603 5.194409 17 O 4.096053 4.650827 4.404990 2.862735 5.398639 18 H 1.813925 2.863341 4.408388 4.478677 4.787918 19 H 4.194336 4.341857 2.922959 1.773525 4.196073 11 12 13 14 15 11 C 0.000000 12 H 3.402490 0.000000 13 H 2.161201 2.476063 0.000000 14 H 1.088269 4.301001 2.490626 0.000000 15 O 4.893044 4.957044 6.188991 5.847097 0.000000 16 S 5.359395 4.413282 6.163340 6.408742 1.687267 17 O 5.503020 4.772876 6.331016 6.488264 2.579755 18 H 4.158172 5.297728 5.851562 4.920510 2.061763 19 H 4.774853 2.961205 4.987877 5.839757 2.964549 16 17 18 19 16 S 0.000000 17 O 1.464301 0.000000 18 H 2.999228 2.866908 0.000000 19 H 2.400725 3.564594 4.397124 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510349 1.676334 -0.157943 2 6 0 0.665996 0.739639 -0.092306 3 6 0 0.562020 -0.654143 -0.232545 4 6 0 -0.724886 -1.348966 -0.520739 5 1 0 2.004521 2.400397 0.272135 6 1 0 -0.325567 2.525071 -0.850596 7 6 0 1.922631 1.319651 0.158105 8 6 0 1.723523 -1.444316 -0.121561 9 1 0 -0.770532 -2.325774 0.001242 10 6 0 2.963818 -0.859843 0.124989 11 6 0 3.065301 0.529538 0.264877 12 1 0 1.650605 -2.525590 -0.226821 13 1 0 3.853059 -1.482253 0.210819 14 1 0 4.032413 0.989547 0.458308 15 8 0 -1.697924 1.098840 -0.699208 16 16 0 -2.204924 -0.383568 -0.072882 17 8 0 -2.255947 -0.309881 1.388674 18 1 0 -0.751495 2.071089 0.853168 19 1 0 -0.791586 -1.574436 -1.605132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1581437 0.7342892 0.6129633 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 343.0120514578 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002442 0.002450 0.000753 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780056993959E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-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 -0.000066240 -0.000061734 0.000016416 2 6 0.000032606 -0.000080707 -0.000027780 3 6 -0.000023697 0.000067716 0.000078815 4 6 0.000010085 0.000069910 -0.000099591 5 1 0.000008043 0.000009893 0.000004484 6 1 -0.000002085 0.000023781 -0.000004599 7 6 -0.000088121 0.000011532 -0.000011414 8 6 -0.000072840 0.000013192 -0.000011390 9 1 -0.000023968 -0.000002431 0.000009946 10 6 0.000058291 0.000013003 0.000007447 11 6 0.000058518 -0.000031772 0.000006864 12 1 0.000006777 -0.000011458 -0.000002428 13 1 -0.000004091 -0.000007433 -0.000002189 14 1 -0.000004518 0.000008456 0.000001883 15 8 0.000026265 -0.000128476 -0.000031211 16 16 0.000062030 0.000084916 0.000134395 17 8 0.000003713 -0.000006162 -0.000070701 18 1 0.000010618 0.000016302 0.000007592 19 1 0.000008615 0.000011471 -0.000006539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134395 RMS 0.000045818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109767 RMS 0.000024174 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -3.39D-06 DEPred=-7.53D-06 R= 4.49D-01 Trust test= 4.49D-01 RLast= 2.41D-01 DXMaxT set to 1.48D+00 ITU= 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00032 0.00312 0.00936 0.01635 0.01747 Eigenvalues --- 0.01857 0.01968 0.02010 0.02070 0.02164 Eigenvalues --- 0.02361 0.03435 0.05625 0.06452 0.07272 Eigenvalues --- 0.07830 0.10660 0.11172 0.12143 0.12273 Eigenvalues --- 0.12867 0.14924 0.16000 0.16013 0.16166 Eigenvalues --- 0.20094 0.20585 0.22003 0.22754 0.24061 Eigenvalues --- 0.24659 0.28176 0.31328 0.34703 0.34746 Eigenvalues --- 0.34986 0.35226 0.36088 0.36286 0.36784 Eigenvalues --- 0.37354 0.37525 0.38969 0.43022 0.44431 Eigenvalues --- 0.48221 0.51115 0.51429 0.58024 0.72954 Eigenvalues --- 0.90544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.01488382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63357 0.14558 -1.15445 0.44504 -0.06973 Iteration 1 RMS(Cart)= 0.01661222 RMS(Int)= 0.00015847 Iteration 2 RMS(Cart)= 0.00019837 RMS(Int)= 0.00001440 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84433 -0.00001 0.00026 -0.00007 0.00018 2.84451 R2 2.09944 0.00002 0.00014 0.00003 0.00017 2.09961 R3 2.69695 -0.00004 0.00006 -0.00010 -0.00004 2.69691 R4 2.10119 0.00001 0.00010 -0.00005 0.00006 2.10125 R5 2.65445 -0.00010 -0.00010 0.00009 -0.00002 2.65443 R6 2.65791 -0.00002 -0.00003 -0.00007 -0.00011 2.65780 R7 2.81687 -0.00003 -0.00031 -0.00001 -0.00032 2.81655 R8 2.66296 -0.00001 -0.00031 -0.00004 -0.00035 2.66260 R9 2.09470 0.00001 -0.00054 -0.00004 -0.00058 2.09412 R10 3.44484 -0.00005 -0.00028 0.00012 -0.00015 3.44469 R11 2.09683 0.00000 0.00004 -0.00001 0.00002 2.09685 R12 2.05947 0.00001 -0.00001 0.00002 0.00001 2.05948 R13 2.63302 0.00006 0.00009 0.00008 0.00018 2.63319 R14 2.63258 0.00005 0.00010 0.00009 0.00020 2.63278 R15 2.05759 0.00001 -0.00001 0.00001 0.00000 2.05759 R16 2.64578 0.00000 0.00008 -0.00010 -0.00001 2.64577 R17 2.05756 0.00000 -0.00002 0.00000 -0.00002 2.05754 R18 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R19 3.18847 -0.00011 0.00024 0.00000 0.00025 3.18872 R20 2.76713 -0.00007 -0.00040 -0.00011 -0.00051 2.76662 A1 1.95263 -0.00001 -0.00073 -0.00005 -0.00076 1.95188 A2 1.99880 0.00001 0.00267 0.00009 0.00271 2.00151 A3 1.92921 0.00001 -0.00053 -0.00003 -0.00054 1.92866 A4 1.78347 0.00000 0.00003 0.00005 0.00010 1.78358 A5 1.90900 -0.00001 0.00012 -0.00007 0.00004 1.90905 A6 1.88396 0.00000 -0.00161 -0.00001 -0.00159 1.88237 A7 2.15951 -0.00002 0.00061 0.00000 0.00056 2.16007 A8 2.03689 0.00000 -0.00044 -0.00001 -0.00041 2.03648 A9 2.08643 0.00002 -0.00019 0.00001 -0.00017 2.08627 A10 2.14805 0.00000 -0.00249 -0.00004 -0.00257 2.14547 A11 2.08003 0.00001 0.00048 -0.00005 0.00044 2.08048 A12 2.05494 0.00000 0.00199 0.00009 0.00211 2.05705 A13 1.93400 0.00000 0.00254 -0.00007 0.00248 1.93648 A14 1.98951 0.00001 -0.00512 -0.00006 -0.00522 1.98429 A15 1.91300 0.00001 0.00020 0.00015 0.00036 1.91336 A16 1.89395 -0.00003 0.00170 -0.00003 0.00169 1.89564 A17 1.85320 0.00001 0.00008 0.00011 0.00018 1.85339 A18 1.87434 0.00001 0.00088 -0.00009 0.00080 1.87514 A19 2.08829 0.00001 0.00010 0.00004 0.00015 2.08844 A20 2.10890 0.00000 -0.00011 0.00002 -0.00010 2.10880 A21 2.08599 -0.00001 0.00001 -0.00006 -0.00005 2.08594 A22 2.10891 0.00001 -0.00029 0.00003 -0.00027 2.10864 A23 2.08752 0.00000 0.00013 0.00003 0.00016 2.08768 A24 2.08676 -0.00001 0.00016 -0.00006 0.00011 2.08686 A25 2.09273 -0.00002 -0.00001 0.00000 -0.00002 2.09271 A26 2.09583 0.00000 0.00000 -0.00004 -0.00005 2.09579 A27 2.09462 0.00002 0.00002 0.00005 0.00006 2.09468 A28 2.08936 -0.00002 0.00012 -0.00001 0.00011 2.08947 A29 2.09754 0.00000 -0.00008 -0.00005 -0.00013 2.09741 A30 2.09629 0.00002 -0.00004 0.00006 0.00002 2.09631 A31 2.05417 -0.00001 0.00157 0.00012 0.00165 2.05582 A32 1.70129 -0.00003 -0.00454 -0.00012 -0.00470 1.69659 A33 1.87566 0.00002 0.00198 0.00006 0.00204 1.87769 A34 1.91428 0.00003 0.00191 0.00003 0.00196 1.91624 D1 -2.27759 0.00000 0.02106 0.00066 0.02173 -2.25586 D2 0.89261 0.00000 0.02186 0.00049 0.02236 0.91496 D3 -0.25876 0.00001 0.02237 0.00075 0.02313 -0.23563 D4 2.91145 0.00000 0.02317 0.00059 0.02376 2.93520 D5 1.87357 0.00002 0.02180 0.00080 0.02258 1.89616 D6 -1.23941 0.00002 0.02259 0.00063 0.02321 -1.21620 D7 0.86745 0.00003 -0.01891 -0.00045 -0.01937 0.84808 D8 2.98220 0.00003 -0.01837 -0.00042 -0.01880 2.96341 D9 -1.28932 0.00002 -0.01885 -0.00047 -0.01932 -1.30864 D10 0.04733 0.00001 0.00261 -0.00040 0.00222 0.04956 D11 -3.11436 -0.00001 0.00147 -0.00019 0.00129 -3.11307 D12 -3.12364 0.00001 0.00179 -0.00022 0.00158 -3.12206 D13 -0.00215 0.00000 0.00065 -0.00001 0.00064 -0.00151 D14 -0.02206 0.00000 -0.00061 0.00019 -0.00042 -0.02248 D15 3.11747 0.00000 -0.00077 0.00017 -0.00061 3.11686 D16 -3.13631 0.00000 0.00014 0.00003 0.00017 -3.13614 D17 0.00323 0.00000 -0.00003 0.00000 -0.00002 0.00320 D18 -2.51948 0.00000 -0.02794 -0.00005 -0.02799 -2.54746 D19 -0.37707 -0.00003 -0.02751 -0.00019 -0.02769 -0.40476 D20 1.72407 -0.00001 -0.02967 -0.00024 -0.02991 1.69417 D21 0.64195 0.00002 -0.02680 -0.00026 -0.02705 0.61490 D22 2.78435 -0.00002 -0.02637 -0.00040 -0.02675 2.75760 D23 -1.39769 0.00000 -0.02852 -0.00044 -0.02897 -1.42665 D24 0.00079 0.00000 -0.00076 0.00005 -0.00071 0.00008 D25 3.13918 0.00001 -0.00056 -0.00002 -0.00059 3.13859 D26 3.12335 -0.00001 -0.00189 0.00024 -0.00165 3.12170 D27 -0.02145 0.00000 -0.00170 0.00017 -0.00153 -0.02298 D28 0.77035 0.00005 0.02576 0.00033 0.02609 0.79644 D29 -1.20909 0.00002 0.02495 0.00032 0.02528 -1.18381 D30 2.93449 0.00003 0.02676 0.00017 0.02693 2.96142 D31 0.95504 0.00000 0.02595 0.00017 0.02612 0.98116 D32 -1.35231 0.00003 0.02815 0.00024 0.02839 -1.32392 D33 2.95142 0.00000 0.02734 0.00024 0.02759 2.97901 D34 -0.00288 0.00000 -0.00051 -0.00003 -0.00054 -0.00342 D35 3.14103 0.00000 -0.00018 0.00002 -0.00016 3.14087 D36 3.13665 0.00000 -0.00067 -0.00005 -0.00073 3.13592 D37 -0.00262 0.00000 -0.00034 0.00000 -0.00035 -0.00297 D38 -0.00045 0.00000 0.00022 -0.00007 0.00015 -0.00030 D39 3.13906 0.00000 0.00016 0.00001 0.00017 3.13923 D40 -3.13883 0.00000 0.00003 0.00000 0.00003 -3.13881 D41 0.00067 0.00000 -0.00003 0.00008 0.00004 0.00071 D42 0.00148 0.00000 0.00041 0.00006 0.00048 0.00195 D43 3.14075 0.00000 0.00008 0.00001 0.00009 3.14084 D44 -3.13803 0.00000 0.00047 -0.00002 0.00046 -3.13757 D45 0.00125 0.00000 0.00014 -0.00007 0.00008 0.00132 D46 -1.06075 -0.00004 -0.00392 -0.00004 -0.00393 -1.06468 D47 0.88739 -0.00002 -0.00318 -0.00002 -0.00320 0.88420 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.066773 0.001800 NO RMS Displacement 0.016629 0.001200 NO Predicted change in Energy=-1.815356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388359 1.728993 -0.198575 2 6 0 0.737414 0.735522 -0.091650 3 6 0 0.558763 -0.656364 -0.153404 4 6 0 -0.767183 -1.293097 -0.394010 5 1 0 2.165722 2.340113 0.169105 6 1 0 -0.175816 2.514528 -0.955031 7 6 0 2.025558 1.260650 0.115746 8 6 0 1.677670 -1.500196 -0.007643 9 1 0 -0.853052 -2.250329 0.157672 10 6 0 2.949853 -0.969906 0.195734 11 6 0 3.126096 0.417698 0.256757 12 1 0 1.546469 -2.580201 -0.051577 13 1 0 3.805839 -1.633182 0.309052 14 1 0 4.118230 0.835520 0.416184 15 8 0 -1.621162 1.184321 -0.667907 16 16 0 -2.180814 -0.233685 0.055528 17 8 0 -2.175068 -0.082930 1.511768 18 1 0 -0.580276 2.207670 0.786529 19 1 0 -0.869702 -1.545619 -1.469623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505252 0.000000 3 C 2.566906 1.404662 0.000000 4 C 3.052005 2.543723 1.490454 0.000000 5 H 2.651789 2.163971 3.415436 4.703110 0.000000 6 H 1.111065 2.178137 3.352129 3.893901 2.603249 7 C 2.478939 1.406445 2.428759 3.818491 1.089832 8 C 3.838306 2.426844 1.408990 2.483843 3.875230 9 H 4.022171 3.392204 2.151910 1.108161 5.494114 10 C 4.310823 2.808195 2.436702 3.777381 3.401734 11 C 3.778653 2.434790 2.813012 4.302085 2.150739 12 H 4.725920 3.413237 2.164966 2.669622 4.964037 13 H 5.399370 3.896992 3.422213 4.639233 4.300772 14 H 4.635253 3.420207 3.901275 5.390239 2.477324 15 O 1.427145 2.469083 2.899122 2.634749 4.046842 16 S 2.670125 3.078486 2.779854 1.822852 5.052693 17 O 3.066051 3.423940 3.251993 2.660570 5.149402 18 H 1.111932 2.162111 3.222355 3.699186 2.817669 19 H 3.545467 3.112111 2.136287 1.109604 5.195974 6 7 8 9 10 6 H 0.000000 7 C 2.750422 0.000000 8 C 4.522275 2.785412 0.000000 9 H 4.939699 4.540388 2.644727 0.000000 10 C 4.820306 2.415802 1.393205 4.012857 0.000000 11 C 4.094844 1.393426 2.417884 4.791848 1.400082 12 H 5.453325 3.874230 1.088831 2.431110 2.150279 13 H 5.886848 3.403091 2.155709 4.702026 1.088801 14 H 4.810211 2.156450 3.404634 5.856871 2.161773 15 O 1.985173 3.730750 4.304053 3.615024 5.126475 16 S 3.548791 4.464328 4.061519 2.416659 5.185115 17 O 4.102304 4.625942 4.377310 2.877311 5.365024 18 H 1.814051 2.852572 4.413310 4.510391 4.786213 19 H 4.151033 4.332559 2.937440 1.773411 4.206407 11 12 13 14 15 11 C 0.000000 12 H 3.402600 0.000000 13 H 2.161225 2.476217 0.000000 14 H 1.088265 4.301151 2.490693 0.000000 15 O 4.896853 4.958364 6.192342 5.851284 0.000000 16 S 5.350522 4.405705 6.153281 6.399314 1.687397 17 O 5.470651 4.746603 6.294525 6.453639 2.581418 18 H 4.149922 5.305579 5.849626 4.908758 2.060599 19 H 4.775082 2.986486 5.003203 5.839996 2.942790 16 17 18 19 16 S 0.000000 17 O 1.464034 0.000000 18 H 3.009369 2.883780 0.000000 19 H 2.401306 3.568211 4.388755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512394 1.679062 -0.170300 2 6 0 0.662786 0.741083 -0.100083 3 6 0 0.559117 -0.652345 -0.243910 4 6 0 -0.727533 -1.342369 -0.543665 5 1 0 2.000026 2.400213 0.276544 6 1 0 -0.330742 2.516888 -0.877062 7 6 0 1.918095 1.319784 0.159516 8 6 0 1.718938 -1.443732 -0.126552 9 1 0 -0.770598 -2.332975 -0.048824 10 6 0 2.958095 -0.860484 0.129046 11 6 0 3.059598 0.528592 0.271858 12 1 0 1.645846 -2.524776 -0.234045 13 1 0 3.846294 -1.483689 0.219626 14 1 0 4.025739 0.987653 0.472251 15 8 0 -1.707571 1.098854 -0.691502 16 16 0 -2.201786 -0.385715 -0.059744 17 8 0 -2.225381 -0.319036 1.402580 18 1 0 -0.743837 2.089524 0.836849 19 1 0 -0.800746 -1.537485 -1.633523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489481 0.7369170 0.6155780 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 343.1224537385 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001231 -0.001134 -0.000326 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082425165E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006734 -0.000006028 -0.000002886 2 6 0.000018831 0.000040288 0.000011218 3 6 0.000005881 -0.000049462 -0.000010370 4 6 0.000029287 -0.000029832 -0.000012602 5 1 0.000005576 0.000001233 0.000001072 6 1 -0.000000978 0.000002070 0.000001339 7 6 -0.000033817 0.000006876 -0.000003011 8 6 -0.000038742 0.000007071 -0.000002741 9 1 0.000002000 0.000006717 0.000003945 10 6 0.000024828 0.000027549 0.000000988 11 6 0.000021544 -0.000034130 0.000004536 12 1 0.000003936 -0.000000849 -0.000000643 13 1 -0.000003885 -0.000004154 0.000000083 14 1 -0.000002762 0.000004719 -0.000000991 15 8 -0.000005024 -0.000028370 0.000016843 16 16 -0.000012804 0.000048442 0.000024694 17 8 -0.000001123 -0.000004389 -0.000034242 18 1 0.000000070 0.000006068 -0.000003497 19 1 -0.000006082 0.000006181 0.000006267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049462 RMS 0.000017893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034516 RMS 0.000008111 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.54D-06 DEPred=-1.82D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 2.4847D+00 3.4707D-01 Trust test= 1.40D+00 RLast= 1.16D-01 DXMaxT set to 1.48D+00 ITU= 1 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00029 0.00291 0.00940 0.01633 0.01748 Eigenvalues --- 0.01856 0.01967 0.02010 0.02070 0.02165 Eigenvalues --- 0.02361 0.03476 0.05585 0.06455 0.07247 Eigenvalues --- 0.07779 0.10570 0.11160 0.12134 0.12184 Eigenvalues --- 0.12869 0.14815 0.16000 0.16013 0.16162 Eigenvalues --- 0.19924 0.20621 0.22002 0.22741 0.23882 Eigenvalues --- 0.24631 0.27919 0.31365 0.34698 0.34730 Eigenvalues --- 0.34970 0.35222 0.35669 0.36089 0.36555 Eigenvalues --- 0.37302 0.37462 0.38645 0.42852 0.44380 Eigenvalues --- 0.48196 0.50162 0.51203 0.57814 0.72791 Eigenvalues --- 0.89715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.09053968D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53438 -0.50495 -0.17153 0.26398 -0.12188 Iteration 1 RMS(Cart)= 0.00209678 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00002528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84451 0.00000 0.00000 0.00001 0.00002 2.84453 R2 2.09961 0.00000 0.00003 0.00000 0.00003 2.09964 R3 2.69691 0.00000 -0.00001 -0.00001 -0.00001 2.69690 R4 2.10125 0.00000 -0.00003 0.00002 -0.00001 2.10124 R5 2.65443 0.00003 0.00007 0.00006 0.00010 2.65453 R6 2.65780 -0.00001 -0.00005 -0.00001 -0.00006 2.65773 R7 2.81655 -0.00001 -0.00003 -0.00002 -0.00006 2.81649 R8 2.66260 -0.00002 -0.00004 -0.00008 -0.00013 2.66248 R9 2.09412 0.00000 -0.00008 -0.00001 -0.00009 2.09403 R10 3.44469 0.00003 0.00012 0.00004 0.00015 3.44484 R11 2.09685 -0.00001 -0.00004 -0.00001 -0.00005 2.09680 R12 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R13 2.63319 0.00002 0.00005 0.00004 0.00009 2.63329 R14 2.63278 0.00002 0.00005 0.00003 0.00009 2.63286 R15 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R16 2.64577 -0.00002 -0.00005 -0.00003 -0.00006 2.64571 R17 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18872 -0.00003 -0.00014 -0.00001 -0.00014 3.18858 R20 2.76662 -0.00003 -0.00011 -0.00002 -0.00013 2.76649 A1 1.95188 0.00000 -0.00019 0.00003 -0.00013 1.95174 A2 2.00151 0.00000 0.00046 -0.00002 0.00038 2.00189 A3 1.92866 0.00000 0.00000 0.00000 0.00001 1.92867 A4 1.78358 0.00000 0.00000 -0.00002 0.00001 1.78358 A5 1.90905 0.00000 -0.00002 -0.00003 -0.00005 1.90900 A6 1.88237 0.00000 -0.00028 0.00003 -0.00023 1.88214 A7 2.16007 -0.00001 0.00015 -0.00002 0.00006 2.16013 A8 2.03648 0.00001 -0.00012 0.00003 -0.00003 2.03646 A9 2.08627 0.00000 -0.00003 -0.00001 -0.00003 2.08624 A10 2.14547 0.00000 -0.00018 -0.00002 -0.00029 2.14519 A11 2.08048 0.00000 0.00001 0.00001 0.00003 2.08051 A12 2.05705 0.00000 0.00018 0.00001 0.00025 2.05731 A13 1.93648 0.00000 0.00024 -0.00002 0.00026 1.93674 A14 1.98429 0.00000 -0.00060 0.00003 -0.00068 1.98361 A15 1.91336 0.00001 0.00011 0.00001 0.00015 1.91351 A16 1.89564 0.00000 0.00009 0.00001 0.00015 1.89580 A17 1.85339 0.00000 0.00012 0.00002 0.00013 1.85351 A18 1.87514 -0.00001 0.00008 -0.00006 0.00004 1.87518 A19 2.08844 0.00001 0.00002 0.00004 0.00007 2.08851 A20 2.10880 0.00000 0.00002 0.00000 0.00000 2.10880 A21 2.08594 -0.00001 -0.00004 -0.00004 -0.00007 2.08587 A22 2.10864 0.00000 0.00000 0.00001 -0.00001 2.10863 A23 2.08768 0.00000 0.00002 0.00002 0.00005 2.08773 A24 2.08686 -0.00001 -0.00002 -0.00003 -0.00004 2.08682 A25 2.09271 0.00000 -0.00001 0.00000 0.00000 2.09271 A26 2.09579 -0.00001 -0.00002 -0.00004 -0.00007 2.09572 A27 2.09468 0.00001 0.00003 0.00004 0.00007 2.09475 A28 2.08947 0.00000 0.00000 0.00000 0.00000 2.08947 A29 2.09741 -0.00001 -0.00004 -0.00003 -0.00007 2.09734 A30 2.09631 0.00001 0.00003 0.00004 0.00007 2.09638 A31 2.05582 0.00001 0.00049 -0.00005 0.00039 2.05621 A32 1.69659 0.00000 -0.00040 -0.00002 -0.00052 1.69607 A33 1.87769 0.00000 0.00016 0.00003 0.00019 1.87788 A34 1.91624 0.00000 0.00036 -0.00001 0.00038 1.91662 D1 -2.25586 0.00000 0.00345 -0.00019 0.00326 -2.25260 D2 0.91496 0.00000 0.00329 -0.00013 0.00317 0.91814 D3 -0.23563 0.00000 0.00363 -0.00020 0.00343 -0.23220 D4 2.93520 0.00000 0.00348 -0.00015 0.00334 2.93854 D5 1.89616 0.00000 0.00360 -0.00018 0.00341 1.89957 D6 -1.21620 0.00000 0.00345 -0.00012 0.00332 -1.21288 D7 0.84808 0.00000 -0.00305 0.00022 -0.00284 0.84523 D8 2.96341 0.00000 -0.00303 0.00024 -0.00280 2.96061 D9 -1.30864 0.00000 -0.00315 0.00021 -0.00294 -1.31158 D10 0.04956 0.00000 -0.00022 0.00005 -0.00016 0.04939 D11 -3.11307 0.00000 -0.00016 0.00004 -0.00011 -3.11318 D12 -3.12206 0.00000 -0.00007 0.00000 -0.00007 -3.12213 D13 -0.00151 0.00000 -0.00001 -0.00001 -0.00001 -0.00152 D14 -0.02248 0.00000 0.00021 -0.00005 0.00015 -0.02233 D15 3.11686 0.00000 0.00019 -0.00003 0.00016 3.11702 D16 -3.13614 0.00000 0.00006 0.00000 0.00007 -3.13608 D17 0.00320 0.00000 0.00005 0.00003 0.00007 0.00327 D18 -2.54746 0.00000 -0.00311 0.00004 -0.00304 -2.55051 D19 -0.40476 0.00000 -0.00324 0.00007 -0.00314 -0.40791 D20 1.69417 0.00000 -0.00346 0.00002 -0.00344 1.69073 D21 0.61490 0.00000 -0.00317 0.00005 -0.00310 0.61180 D22 2.75760 0.00000 -0.00330 0.00008 -0.00320 2.75440 D23 -1.42665 0.00000 -0.00352 0.00003 -0.00349 -1.43015 D24 0.00008 0.00000 -0.00002 -0.00005 -0.00007 0.00001 D25 3.13859 0.00000 -0.00005 0.00005 0.00000 3.13859 D26 3.12170 0.00000 0.00003 -0.00005 -0.00002 3.12167 D27 -0.02298 0.00000 0.00001 0.00004 0.00004 -0.02293 D28 0.79644 0.00000 0.00309 -0.00004 0.00303 0.79947 D29 -1.18381 0.00000 0.00281 -0.00004 0.00278 -1.18104 D30 2.96142 0.00000 0.00306 -0.00003 0.00301 2.96442 D31 0.98116 0.00000 0.00277 -0.00003 0.00275 0.98391 D32 -1.32392 0.00000 0.00328 -0.00004 0.00325 -1.32067 D33 2.97901 0.00000 0.00300 -0.00003 0.00299 2.98200 D34 -0.00342 0.00000 -0.00006 0.00002 -0.00004 -0.00346 D35 3.14087 0.00000 0.00000 -0.00005 -0.00005 3.14082 D36 3.13592 0.00000 -0.00007 0.00004 -0.00004 3.13589 D37 -0.00297 0.00000 -0.00001 -0.00003 -0.00004 -0.00301 D38 -0.00030 0.00000 0.00001 0.00009 0.00010 -0.00019 D39 3.13923 0.00000 0.00002 0.00001 0.00003 3.13926 D40 -3.13881 0.00000 0.00004 0.00000 0.00003 -3.13877 D41 0.00071 0.00000 0.00005 -0.00008 -0.00004 0.00068 D42 0.00195 0.00000 0.00003 -0.00008 -0.00005 0.00190 D43 3.14084 0.00000 -0.00003 -0.00001 -0.00004 3.14081 D44 -3.13757 0.00000 0.00001 0.00001 0.00002 -3.13755 D45 0.00132 0.00000 -0.00004 0.00008 0.00003 0.00135 D46 -1.06468 0.00000 -0.00017 -0.00009 -0.00022 -1.06489 D47 0.88420 0.00000 -0.00007 -0.00007 -0.00013 0.88407 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008069 0.001800 NO RMS Displacement 0.002097 0.001200 NO Predicted change in Energy=-2.255032D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388476 1.728955 -0.199872 2 6 0 0.737203 0.735457 -0.092075 3 6 0 0.558637 -0.656494 -0.153864 4 6 0 -0.767301 -1.292890 -0.395198 5 1 0 2.165367 2.340056 0.169562 6 1 0 -0.176685 2.512488 -0.958634 7 6 0 2.025182 1.260596 0.116100 8 6 0 1.677403 -1.500274 -0.007380 9 1 0 -0.852778 -2.251629 0.153826 10 6 0 2.949510 -0.969940 0.196674 11 6 0 3.125690 0.417634 0.257770 12 1 0 1.546285 -2.580288 -0.051331 13 1 0 3.805393 -1.633258 0.310513 14 1 0 4.117696 0.835543 0.417751 15 8 0 -1.622373 1.183876 -0.665828 16 16 0 -2.180137 -0.234181 0.058788 17 8 0 -2.170798 -0.084195 1.515021 18 1 0 -0.578762 2.210258 0.784263 19 1 0 -0.870873 -1.542205 -1.471431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505262 0.000000 3 C 2.567003 1.404717 0.000000 4 C 3.051755 2.543542 1.490420 0.000000 5 H 2.651799 2.163988 3.415479 4.702955 0.000000 6 H 1.111080 2.178062 3.351238 3.891939 2.605334 7 C 2.478900 1.406413 2.428758 3.818334 1.089836 8 C 3.838337 2.426858 1.408922 2.483946 3.875248 9 H 4.023149 3.392814 2.152027 1.108113 5.494817 10 C 4.310852 2.808213 2.436679 3.777472 3.401719 11 C 3.778673 2.434805 2.812998 4.302051 2.150746 12 H 4.725986 3.413274 2.164936 2.669891 4.964055 13 H 5.399399 3.897008 3.422154 4.639332 4.300787 14 H 4.635216 3.420186 3.901259 5.390205 2.477245 15 O 1.427139 2.469386 2.899288 2.634152 4.047419 16 S 2.670367 3.077959 2.779289 1.822930 5.051967 17 O 3.066764 3.422142 3.250002 2.660767 5.146803 18 H 1.111928 2.162122 3.223666 3.701178 2.815129 19 H 3.542606 3.110672 2.136344 1.109578 5.194571 6 7 8 9 10 6 H 0.000000 7 C 2.751454 0.000000 8 C 4.521591 2.785426 0.000000 9 H 4.938774 4.540903 2.644303 0.000000 10 C 4.820284 2.415816 1.393251 4.012725 0.000000 11 C 4.095575 1.393476 2.417893 4.792075 1.400048 12 H 5.452357 3.874244 1.088832 2.430146 2.150295 13 H 5.886840 3.403136 2.155709 4.701647 1.088799 14 H 4.811266 2.156451 3.404674 5.857124 2.161782 15 O 1.985185 3.731213 4.304269 3.614804 5.126885 16 S 3.548684 4.463446 4.060540 2.416818 5.183979 17 O 4.103440 4.622952 4.373972 2.878853 5.360983 18 H 1.814028 2.851109 4.414185 4.514529 4.786192 19 H 4.145527 4.331637 2.939204 1.773435 4.207778 11 12 13 14 15 11 C 0.000000 12 H 3.402588 0.000000 13 H 2.161234 2.476160 0.000000 14 H 1.088263 4.301174 2.490785 0.000000 15 O 4.897373 4.958521 6.192747 5.851826 0.000000 16 S 5.349417 4.404834 6.152020 6.398114 1.687322 17 O 5.466745 4.743484 6.290094 6.449424 2.581642 18 H 4.148936 5.306918 5.849604 4.907228 2.060423 19 H 4.775314 2.989474 5.005105 5.840250 2.940284 16 17 18 19 16 S 0.000000 17 O 1.463966 0.000000 18 H 3.010979 2.886711 0.000000 19 H 2.401389 3.568542 4.387991 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512581 1.679465 -0.172032 2 6 0 0.662414 0.741300 -0.101007 3 6 0 0.558773 -0.652127 -0.245407 4 6 0 -0.727849 -1.341577 -0.546431 5 1 0 1.999518 2.400150 0.277427 6 1 0 -0.331312 2.515637 -0.880874 7 6 0 1.917523 1.319778 0.159880 8 6 0 1.718359 -1.443632 -0.127336 9 1 0 -0.770589 -2.333687 -0.054695 10 6 0 2.957406 -0.860562 0.129451 11 6 0 3.058907 0.528417 0.272865 12 1 0 1.645305 -2.524637 -0.235258 13 1 0 3.845433 -1.483937 0.220532 14 1 0 4.024888 0.987389 0.474214 15 8 0 -1.708792 1.098870 -0.690408 16 16 0 -2.201389 -0.385917 -0.058101 17 8 0 -2.221704 -0.320350 1.404255 18 1 0 -0.742736 2.092334 0.834423 19 1 0 -0.802024 -1.533110 -1.636832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477773 0.7372308 0.6158919 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 343.1344994727 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000164 -0.000139 -0.000038 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082302787E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.000006755 0.000002462 -0.000002352 2 6 0.000008643 0.000026174 0.000008235 3 6 0.000005036 -0.000021790 -0.000013880 4 6 0.000009687 -0.000015365 0.000009910 5 1 0.000000999 -0.000001652 0.000000492 6 1 -0.000000011 -0.000000748 0.000000580 7 6 -0.000014533 -0.000000283 -0.000001974 8 6 -0.000008301 -0.000001293 -0.000003834 9 1 0.000002839 0.000001339 0.000000176 10 6 0.000009976 0.000017316 0.000005300 11 6 0.000003627 -0.000017889 -0.000001804 12 1 0.000001802 -0.000000543 0.000000884 13 1 -0.000001160 -0.000000791 -0.000000512 14 1 -0.000001388 0.000000975 0.000000003 15 8 -0.000005223 -0.000001530 0.000011938 16 16 -0.000012442 0.000010858 -0.000010036 17 8 -0.000000945 0.000000837 -0.000003634 18 1 -0.000000988 0.000000976 -0.000001069 19 1 -0.000004375 0.000000947 0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026174 RMS 0.000008035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020995 RMS 0.000003914 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 DE= 1.22D-08 DEPred=-2.26D-08 R=-5.43D-01 Trust test=-5.43D-01 RLast= 1.44D-02 DXMaxT set to 7.39D-01 ITU= -1 1 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00287 0.00938 0.01631 0.01746 Eigenvalues --- 0.01856 0.01966 0.02014 0.02071 0.02166 Eigenvalues --- 0.02360 0.03427 0.05457 0.06455 0.06938 Eigenvalues --- 0.07633 0.10408 0.11126 0.12012 0.12153 Eigenvalues --- 0.12826 0.14040 0.16000 0.16011 0.16160 Eigenvalues --- 0.19502 0.20578 0.22002 0.22607 0.23652 Eigenvalues --- 0.24612 0.26713 0.30537 0.32877 0.34706 Eigenvalues --- 0.34766 0.34996 0.35230 0.36084 0.36510 Eigenvalues --- 0.37263 0.37439 0.38483 0.42687 0.44422 Eigenvalues --- 0.48120 0.48882 0.51197 0.57529 0.72624 Eigenvalues --- 0.88382 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.79569000D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19006 -0.33821 0.15647 -0.00320 -0.00511 Iteration 1 RMS(Cart)= 0.00215891 RMS(Int)= 0.00000530 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84453 0.00000 -0.00002 -0.00001 -0.00003 2.84450 R2 2.09964 0.00000 -0.00002 0.00000 -0.00002 2.09962 R3 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R4 2.10124 0.00000 -0.00001 0.00000 0.00000 2.10123 R5 2.65453 0.00002 0.00002 0.00001 0.00004 2.65457 R6 2.65773 -0.00001 0.00000 -0.00004 -0.00004 2.65770 R7 2.81649 0.00000 0.00004 0.00000 0.00004 2.81653 R8 2.66248 0.00000 0.00003 0.00000 0.00003 2.66251 R9 2.09403 0.00000 0.00007 0.00000 0.00007 2.09410 R10 3.44484 0.00002 0.00005 0.00001 0.00006 3.44490 R11 2.09680 0.00000 -0.00001 0.00000 -0.00001 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63329 0.00001 -0.00001 0.00002 0.00002 2.63330 R14 2.63286 0.00001 -0.00001 0.00003 0.00002 2.63288 R15 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R16 2.64571 -0.00001 -0.00001 -0.00003 -0.00004 2.64567 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18858 0.00000 -0.00007 -0.00001 -0.00008 3.18849 R20 2.76649 0.00000 0.00005 -0.00001 0.00004 2.76654 A1 1.95174 0.00000 0.00009 0.00002 0.00010 1.95184 A2 2.00189 0.00000 -0.00032 -0.00003 -0.00034 2.00155 A3 1.92867 0.00000 0.00008 0.00000 0.00008 1.92875 A4 1.78358 0.00000 -0.00001 0.00001 -0.00001 1.78357 A5 1.90900 0.00000 -0.00002 -0.00002 -0.00004 1.90896 A6 1.88214 0.00000 0.00019 0.00003 0.00021 1.88235 A7 2.16013 0.00000 -0.00007 -0.00002 -0.00007 2.16006 A8 2.03646 0.00000 0.00005 0.00001 0.00005 2.03651 A9 2.08624 0.00000 0.00002 0.00000 0.00002 2.08626 A10 2.14519 0.00000 0.00033 0.00000 0.00035 2.14553 A11 2.08051 0.00000 -0.00006 -0.00001 -0.00007 2.08044 A12 2.05731 0.00001 -0.00027 0.00001 -0.00027 2.05703 A13 1.93674 0.00000 -0.00032 0.00000 -0.00032 1.93642 A14 1.98361 0.00000 0.00065 0.00004 0.00070 1.98431 A15 1.91351 0.00000 -0.00003 0.00000 -0.00003 1.91348 A16 1.89580 0.00000 -0.00022 -0.00001 -0.00024 1.89556 A17 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 A18 1.87518 -0.00001 -0.00011 -0.00004 -0.00015 1.87503 A19 2.08851 0.00000 -0.00001 0.00001 0.00000 2.08850 A20 2.10880 0.00000 0.00002 0.00001 0.00003 2.10883 A21 2.08587 0.00000 -0.00001 -0.00002 -0.00002 2.08585 A22 2.10863 0.00000 0.00004 0.00000 0.00004 2.10868 A23 2.08773 0.00000 -0.00002 0.00002 0.00000 2.08773 A24 2.08682 0.00000 -0.00002 -0.00002 -0.00005 2.08677 A25 2.09271 0.00000 0.00000 -0.00001 -0.00001 2.09271 A26 2.09572 0.00000 -0.00001 -0.00001 -0.00002 2.09570 A27 2.09475 0.00000 0.00000 0.00002 0.00002 2.09478 A28 2.08947 0.00000 -0.00002 0.00000 -0.00002 2.08945 A29 2.09734 0.00000 0.00001 -0.00002 -0.00001 2.09733 A30 2.09638 0.00000 0.00001 0.00002 0.00003 2.09641 A31 2.05621 0.00000 -0.00016 -0.00005 -0.00020 2.05601 A32 1.69607 0.00000 0.00060 -0.00002 0.00060 1.69667 A33 1.87788 0.00000 -0.00027 0.00001 -0.00025 1.87763 A34 1.91662 0.00000 -0.00021 -0.00002 -0.00024 1.91637 D1 -2.25260 0.00000 -0.00258 -0.00022 -0.00280 -2.25541 D2 0.91814 0.00000 -0.00269 -0.00020 -0.00290 0.91524 D3 -0.23220 0.00000 -0.00276 -0.00022 -0.00298 -0.23517 D4 2.93854 0.00000 -0.00287 -0.00020 -0.00307 2.93547 D5 1.89957 0.00000 -0.00268 -0.00021 -0.00288 1.89668 D6 -1.21288 0.00000 -0.00279 -0.00019 -0.00298 -1.21586 D7 0.84523 0.00000 0.00231 0.00026 0.00257 0.84780 D8 2.96061 0.00000 0.00223 0.00026 0.00250 2.96311 D9 -1.31158 0.00000 0.00228 0.00026 0.00254 -1.30904 D10 0.04939 0.00000 -0.00037 0.00001 -0.00035 0.04904 D11 -3.11318 0.00000 -0.00022 0.00002 -0.00020 -3.11338 D12 -3.12213 0.00000 -0.00025 0.00000 -0.00025 -3.12238 D13 -0.00152 0.00000 -0.00010 0.00000 -0.00010 -0.00162 D14 -0.02233 0.00000 0.00010 -0.00001 0.00009 -0.02224 D15 3.11702 0.00000 0.00012 -0.00003 0.00009 3.11711 D16 -3.13608 0.00000 -0.00001 0.00001 0.00000 -3.13608 D17 0.00327 0.00000 0.00002 -0.00001 0.00000 0.00328 D18 -2.55051 0.00000 0.00356 0.00013 0.00368 -2.54682 D19 -0.40791 0.00001 0.00350 0.00014 0.00363 -0.40427 D20 1.69073 0.00000 0.00377 0.00011 0.00388 1.69461 D21 0.61180 0.00000 0.00341 0.00012 0.00353 0.61534 D22 2.75440 0.00000 0.00335 0.00014 0.00348 2.75789 D23 -1.43015 0.00000 0.00362 0.00011 0.00373 -1.42641 D24 0.00001 0.00000 0.00009 0.00004 0.00013 0.00014 D25 3.13859 0.00000 0.00009 -0.00002 0.00007 3.13866 D26 3.12167 0.00000 0.00024 0.00004 0.00028 3.12196 D27 -0.02293 0.00000 0.00024 -0.00001 0.00022 -0.02271 D28 0.79947 -0.00001 -0.00328 -0.00009 -0.00337 0.79610 D29 -1.18104 0.00000 -0.00322 -0.00007 -0.00328 -1.18432 D30 2.96442 0.00000 -0.00341 -0.00008 -0.00349 2.96094 D31 0.98391 0.00000 -0.00335 -0.00005 -0.00339 0.98052 D32 -1.32067 0.00000 -0.00358 -0.00009 -0.00367 -1.32434 D33 2.98200 0.00000 -0.00352 -0.00006 -0.00358 2.97842 D34 -0.00346 0.00000 0.00007 -0.00001 0.00006 -0.00340 D35 3.14082 0.00000 0.00001 0.00003 0.00004 3.14086 D36 3.13589 0.00000 0.00010 -0.00003 0.00007 3.13596 D37 -0.00301 0.00000 0.00004 0.00000 0.00005 -0.00297 D38 -0.00019 0.00000 0.00000 -0.00006 -0.00007 -0.00026 D39 3.13926 0.00000 -0.00002 -0.00002 -0.00004 3.13922 D40 -3.13877 0.00000 0.00000 -0.00001 0.00000 -3.13878 D41 0.00068 0.00000 -0.00001 0.00004 0.00002 0.00070 D42 0.00190 0.00000 -0.00008 0.00005 -0.00003 0.00187 D43 3.14081 0.00000 -0.00002 0.00001 -0.00001 3.14080 D44 -3.13755 0.00000 -0.00006 0.00000 -0.00006 -3.13761 D45 0.00135 0.00000 -0.00001 -0.00003 -0.00004 0.00131 D46 -1.06489 0.00000 0.00055 -0.00009 0.00044 -1.06445 D47 0.88407 0.00000 0.00046 -0.00009 0.00036 0.88443 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.008736 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-3.157248D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388310 1.729036 -0.198673 2 6 0 0.737438 0.735566 -0.091557 3 6 0 0.558786 -0.656388 -0.153503 4 6 0 -0.767163 -1.293175 -0.393874 5 1 0 2.165750 2.340090 0.169563 6 1 0 -0.175744 2.514368 -0.955340 7 6 0 2.025523 1.260642 0.115986 8 6 0 1.677696 -1.500162 -0.007913 9 1 0 -0.853003 -2.250159 0.158221 10 6 0 2.949925 -0.969875 0.195560 11 6 0 3.126130 0.417665 0.256886 12 1 0 1.546603 -2.580175 -0.052045 13 1 0 3.805863 -1.633235 0.308737 14 1 0 4.118208 0.835568 0.416422 15 8 0 -1.621162 1.184332 -0.667819 16 16 0 -2.180880 -0.233593 0.055447 17 8 0 -2.175421 -0.083064 1.511665 18 1 0 -0.580195 2.208059 0.786261 19 1 0 -0.869863 -1.545992 -1.469368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505246 0.000000 3 C 2.566959 1.404738 0.000000 4 C 3.052113 2.543818 1.490442 0.000000 5 H 2.651831 2.163967 3.415492 4.703196 0.000000 6 H 1.111070 2.178110 3.352040 3.893894 2.603531 7 C 2.478909 1.406393 2.428774 3.818512 1.089836 8 C 3.838292 2.426841 1.408939 2.483777 3.875206 9 H 4.022102 3.392115 2.151843 1.108150 5.493941 10 C 4.310840 2.808213 2.436732 3.777393 3.401686 11 C 3.778692 2.434814 2.813052 4.302115 2.150738 12 H 4.725959 3.413275 2.164956 2.669594 4.964016 13 H 5.399390 3.897009 3.422193 4.639167 4.300773 14 H 4.635227 3.420183 3.901312 5.390268 2.477219 15 O 1.427139 2.469102 2.899128 2.634843 4.046936 16 S 2.670168 3.078549 2.779961 1.822964 5.052728 17 O 3.066387 3.424212 3.252288 2.660571 5.149629 18 H 1.111925 2.162165 3.222652 3.699502 2.817439 19 H 3.545753 3.112440 2.136336 1.109572 5.196409 6 7 8 9 10 6 H 0.000000 7 C 2.750481 0.000000 8 C 4.522091 2.785385 0.000000 9 H 4.939577 4.540200 2.644718 0.000000 10 C 4.820200 2.415793 1.393259 4.012827 0.000000 11 C 4.094878 1.393484 2.417879 4.791713 1.400027 12 H 5.453145 3.874206 1.088835 2.431302 2.150276 13 H 5.886739 3.403129 2.155707 4.701944 1.088801 14 H 4.810210 2.156451 3.404673 5.856733 2.161780 15 O 1.985170 3.730749 4.304003 3.614988 5.126486 16 S 3.548740 4.464329 4.061628 2.416684 5.185258 17 O 4.102618 4.626165 4.377647 2.876961 5.365420 18 H 1.813996 2.852479 4.413579 4.510495 4.786432 19 H 4.151210 4.332874 2.937346 1.773466 4.206503 11 12 13 14 15 11 C 0.000000 12 H 3.402556 0.000000 13 H 2.161230 2.476108 0.000000 14 H 1.088263 4.301153 2.490813 0.000000 15 O 4.896901 4.958369 6.192330 5.851289 0.000000 16 S 5.350614 4.405920 6.153393 6.399369 1.687278 17 O 5.470982 4.747022 6.294905 6.453930 2.581404 18 H 4.150011 5.305960 5.849878 4.908717 2.060577 19 H 4.775338 2.986243 5.003166 5.840281 2.943059 16 17 18 19 16 S 0.000000 17 O 1.463988 0.000000 18 H 3.009642 2.884475 0.000000 19 H 2.401295 3.568081 4.389153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512312 1.679097 -0.170487 2 6 0 0.662838 0.741108 -0.100015 3 6 0 0.559168 -0.652386 -0.243948 4 6 0 -0.727486 -1.342493 -0.543432 5 1 0 2.000083 2.400170 0.276873 6 1 0 -0.330616 2.516689 -0.877526 7 6 0 1.918089 1.319759 0.159695 8 6 0 1.718989 -1.443701 -0.126700 9 1 0 -0.770546 -2.332841 -0.048100 10 6 0 2.958191 -0.860447 0.128963 11 6 0 3.059660 0.528554 0.271984 12 1 0 1.646006 -2.524744 -0.234319 13 1 0 3.846347 -1.483728 0.219441 14 1 0 4.025740 0.987698 0.472464 15 8 0 -1.707539 1.098814 -0.691477 16 16 0 -2.201830 -0.385624 -0.059789 17 8 0 -2.225706 -0.319088 1.402492 18 1 0 -0.743743 2.089982 0.836483 19 1 0 -0.800859 -1.537989 -1.633179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489806 0.7368784 0.6155456 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 343.1197928306 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000173 0.000150 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082698835E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 -0.000001688 -0.000000503 0.000001195 2 6 -0.000001261 -0.000003496 -0.000000865 3 6 0.000005280 -0.000004276 0.000000937 4 6 0.000000616 0.000004933 0.000000164 5 1 0.000001036 0.000000349 0.000000073 6 1 -0.000000597 0.000000909 -0.000001324 7 6 -0.000002784 0.000001940 0.000000441 8 6 -0.000007632 0.000002614 0.000000404 9 1 -0.000000057 -0.000000969 -0.000000136 10 6 0.000003364 0.000004785 -0.000000629 11 6 0.000002506 -0.000005700 0.000000780 12 1 0.000000448 0.000000449 -0.000000516 13 1 -0.000000842 -0.000000129 -0.000000180 14 1 -0.000000424 0.000000433 -0.000000095 15 8 0.000000232 -0.000005960 0.000000560 16 16 0.000001796 0.000003162 -0.000002381 17 8 -0.000000181 0.000001288 0.000001802 18 1 0.000000345 0.000000452 0.000000858 19 1 -0.000000155 -0.000000279 -0.000001089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007632 RMS 0.000002335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006110 RMS 0.000001199 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 19 20 21 22 23 24 25 26 27 DE= -3.96D-08 DEPred=-3.16D-08 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.50D-02 DXMaxT set to 7.39D-01 ITU= 0 -1 1 0 0 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00304 0.00941 0.01631 0.01743 Eigenvalues --- 0.01857 0.01955 0.02015 0.02072 0.02165 Eigenvalues --- 0.02359 0.03461 0.05361 0.06379 0.06693 Eigenvalues --- 0.07588 0.10166 0.10909 0.11955 0.12190 Eigenvalues --- 0.12796 0.13161 0.16000 0.16011 0.16161 Eigenvalues --- 0.19184 0.20520 0.22002 0.22510 0.23713 Eigenvalues --- 0.24611 0.24965 0.29735 0.32351 0.34706 Eigenvalues --- 0.34757 0.34990 0.35230 0.36096 0.36562 Eigenvalues --- 0.37254 0.37436 0.38468 0.42611 0.44370 Eigenvalues --- 0.48157 0.48635 0.51201 0.57561 0.73009 Eigenvalues --- 0.88621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.70100052D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04136 0.09870 -0.17736 0.02159 0.01571 Iteration 1 RMS(Cart)= 0.00012098 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84450 0.00000 0.00000 0.00000 0.00000 2.84450 R2 2.09962 0.00000 0.00000 0.00000 0.00001 2.09962 R3 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R4 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R5 2.65457 0.00000 0.00001 0.00000 0.00001 2.65458 R6 2.65770 0.00000 -0.00001 0.00000 0.00000 2.65769 R7 2.81653 0.00000 -0.00001 0.00000 -0.00001 2.81652 R8 2.66251 -0.00001 -0.00001 -0.00001 -0.00002 2.66249 R9 2.09410 0.00000 -0.00001 0.00000 0.00000 2.09410 R10 3.44490 0.00000 0.00001 -0.00001 0.00001 3.44491 R11 2.09679 0.00000 0.00000 0.00001 0.00000 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63330 0.00000 0.00001 0.00000 0.00001 2.63331 R14 2.63288 0.00000 0.00001 0.00000 0.00001 2.63289 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64567 0.00000 -0.00001 -0.00001 -0.00001 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18849 -0.00001 0.00000 0.00000 -0.00001 3.18849 R20 2.76654 0.00000 -0.00001 0.00000 -0.00001 2.76653 A1 1.95184 0.00000 0.00000 0.00000 0.00000 1.95184 A2 2.00155 0.00000 0.00001 0.00000 0.00002 2.00156 A3 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A4 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A5 1.90896 0.00000 0.00000 0.00000 -0.00001 1.90896 A6 1.88235 0.00000 0.00000 0.00000 -0.00001 1.88235 A7 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A8 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A9 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A10 2.14553 0.00000 -0.00003 -0.00001 -0.00003 2.14551 A11 2.08044 0.00000 0.00000 0.00000 0.00000 2.08044 A12 2.05703 0.00000 0.00002 0.00000 0.00002 2.05706 A13 1.93642 0.00000 0.00001 0.00000 0.00002 1.93643 A14 1.98431 0.00000 -0.00005 0.00001 -0.00003 1.98428 A15 1.91348 0.00000 0.00001 -0.00001 0.00001 1.91348 A16 1.89556 0.00000 0.00001 0.00001 0.00002 1.89558 A17 1.85352 0.00000 0.00001 -0.00001 0.00000 1.85352 A18 1.87503 0.00000 0.00000 -0.00001 -0.00001 1.87502 A19 2.08850 0.00000 0.00001 0.00000 0.00001 2.08852 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08585 0.00000 -0.00001 0.00000 -0.00001 2.08584 A22 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A23 2.08773 0.00000 0.00001 0.00000 0.00001 2.08774 A24 2.08677 0.00000 0.00000 0.00000 -0.00001 2.08677 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09570 0.00000 -0.00001 0.00000 -0.00001 2.09569 A27 2.09478 0.00000 0.00001 0.00000 0.00001 2.09478 A28 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A29 2.09733 0.00000 -0.00001 0.00000 -0.00001 2.09732 A30 2.09641 0.00000 0.00001 0.00000 0.00001 2.09642 A31 2.05601 0.00000 0.00001 0.00000 0.00001 2.05602 A32 1.69667 0.00000 -0.00005 0.00000 -0.00005 1.69662 A33 1.87763 0.00000 0.00001 0.00001 0.00003 1.87766 A34 1.91637 0.00000 0.00002 -0.00002 0.00001 1.91638 D1 -2.25541 0.00000 0.00018 0.00001 0.00019 -2.25522 D2 0.91524 0.00000 0.00018 0.00000 0.00018 0.91542 D3 -0.23517 0.00000 0.00018 0.00001 0.00019 -0.23498 D4 2.93547 0.00000 0.00018 0.00000 0.00019 2.93566 D5 1.89668 0.00000 0.00018 0.00001 0.00019 1.89688 D6 -1.21586 0.00000 0.00019 0.00000 0.00019 -1.21567 D7 0.84780 0.00000 -0.00013 0.00000 -0.00012 0.84768 D8 2.96311 0.00000 -0.00013 0.00001 -0.00012 2.96299 D9 -1.30904 0.00000 -0.00013 0.00000 -0.00013 -1.30917 D10 0.04904 0.00000 -0.00001 -0.00002 -0.00003 0.04901 D11 -3.11338 0.00000 0.00000 -0.00002 -0.00002 -3.11340 D12 -3.12238 0.00000 -0.00001 -0.00002 -0.00002 -3.12241 D13 -0.00162 0.00000 0.00000 -0.00001 -0.00002 -0.00164 D14 -0.02224 0.00000 0.00000 0.00001 0.00001 -0.02223 D15 3.11711 0.00000 0.00000 0.00002 0.00002 3.11714 D16 -3.13608 0.00000 0.00001 0.00000 0.00001 -3.13606 D17 0.00328 0.00000 0.00001 0.00001 0.00002 0.00330 D18 -2.54682 0.00000 -0.00018 0.00000 -0.00019 -2.54701 D19 -0.40427 0.00000 -0.00019 0.00002 -0.00017 -0.40445 D20 1.69461 0.00000 -0.00021 0.00001 -0.00020 1.69441 D21 0.61534 0.00000 -0.00019 -0.00001 -0.00019 0.61514 D22 2.75789 0.00000 -0.00019 0.00002 -0.00018 2.75771 D23 -1.42641 0.00000 -0.00022 0.00001 -0.00021 -1.42662 D24 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00014 D25 3.13866 0.00000 0.00000 0.00001 0.00002 3.13868 D26 3.12196 0.00000 0.00000 0.00000 0.00000 3.12196 D27 -0.02271 0.00000 0.00001 0.00002 0.00002 -0.02269 D28 0.79610 0.00000 0.00020 -0.00001 0.00019 0.79629 D29 -1.18432 0.00000 0.00019 0.00001 0.00019 -1.18413 D30 2.96094 0.00000 0.00019 0.00001 0.00020 2.96114 D31 0.98052 0.00000 0.00018 0.00003 0.00021 0.98072 D32 -1.32434 0.00000 0.00021 0.00000 0.00021 -1.32414 D33 2.97842 0.00000 0.00020 0.00001 0.00021 2.97864 D34 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D35 3.14086 0.00000 -0.00001 0.00000 -0.00001 3.14085 D36 3.13596 0.00000 0.00000 0.00001 0.00001 3.13596 D37 -0.00297 0.00000 -0.00001 0.00001 0.00000 -0.00297 D38 -0.00026 0.00000 0.00001 0.00001 0.00002 -0.00024 D39 3.13922 0.00000 0.00000 0.00001 0.00001 3.13923 D40 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D41 0.00070 0.00000 -0.00001 0.00000 -0.00001 0.00069 D42 0.00187 0.00000 -0.00001 -0.00001 -0.00002 0.00185 D43 3.14080 0.00000 0.00000 -0.00001 -0.00001 3.14079 D44 -3.13761 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D45 0.00131 0.00000 0.00001 -0.00001 0.00000 0.00131 D46 -1.06445 0.00000 -0.00004 0.00000 -0.00005 -1.06450 D47 0.88443 0.00000 -0.00004 0.00001 -0.00004 0.88439 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-7.442009D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1082 -DE/DX = 0.0 ! ! R10 R(4,16) 1.823 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8322 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6802 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5094 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1912 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3755 -DE/DX = 0.0 ! ! A6 A(15,1,18) 107.8508 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7621 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6833 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9299 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2004 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8594 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.9485 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.6927 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.6341 -DE/DX = 0.0 ! ! A16 A(9,4,16) 108.6074 -DE/DX = 0.0 ! ! A17 A(9,4,19) 106.1989 -DE/DX = 0.0 ! ! A18 A(16,4,19) 107.4315 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6625 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8271 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5103 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8184 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6182 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5632 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9032 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0748 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0218 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1679 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1152 -DE/DX = 0.0 ! ! A31 A(1,15,16) 117.8008 -DE/DX = 0.0 ! ! A32 A(4,16,15) 97.212 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.5803 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8001 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.2252 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4392 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -13.4744 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 168.19 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 108.672 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -69.6636 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 48.5755 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 169.7736 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -75.0026 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8098 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.3836 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.8994 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0929 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2743 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5974 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6839 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1877 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -145.9222 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -23.1632 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 97.0941 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 35.2562 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 158.0152 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -81.7275 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.0081 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8318 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8751 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.3012 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 45.6131 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) -67.8565 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) 169.6491 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 56.1795 -DE/DX = 0.0 ! ! D32 D(19,4,16,15) -75.8793 -DE/DX = 0.0 ! ! D33 D(19,4,16,17) 170.6511 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1947 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9583 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6771 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1699 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0149 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8642 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8387 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0403 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1073 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9544 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7718 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0753 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) -60.9885 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) 50.674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388310 1.729036 -0.198673 2 6 0 0.737438 0.735566 -0.091557 3 6 0 0.558786 -0.656388 -0.153503 4 6 0 -0.767163 -1.293175 -0.393874 5 1 0 2.165750 2.340090 0.169563 6 1 0 -0.175744 2.514368 -0.955340 7 6 0 2.025523 1.260642 0.115986 8 6 0 1.677696 -1.500162 -0.007913 9 1 0 -0.853003 -2.250159 0.158221 10 6 0 2.949925 -0.969875 0.195560 11 6 0 3.126130 0.417665 0.256886 12 1 0 1.546603 -2.580175 -0.052045 13 1 0 3.805863 -1.633235 0.308737 14 1 0 4.118208 0.835568 0.416422 15 8 0 -1.621162 1.184332 -0.667819 16 16 0 -2.180880 -0.233593 0.055447 17 8 0 -2.175421 -0.083064 1.511665 18 1 0 -0.580195 2.208059 0.786261 19 1 0 -0.869863 -1.545992 -1.469368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505246 0.000000 3 C 2.566959 1.404738 0.000000 4 C 3.052113 2.543818 1.490442 0.000000 5 H 2.651831 2.163967 3.415492 4.703196 0.000000 6 H 1.111070 2.178110 3.352040 3.893894 2.603531 7 C 2.478909 1.406393 2.428774 3.818512 1.089836 8 C 3.838292 2.426841 1.408939 2.483777 3.875206 9 H 4.022102 3.392115 2.151843 1.108150 5.493941 10 C 4.310840 2.808213 2.436732 3.777393 3.401686 11 C 3.778692 2.434814 2.813052 4.302115 2.150738 12 H 4.725959 3.413275 2.164956 2.669594 4.964016 13 H 5.399390 3.897009 3.422193 4.639167 4.300773 14 H 4.635227 3.420183 3.901312 5.390268 2.477219 15 O 1.427139 2.469102 2.899128 2.634843 4.046936 16 S 2.670168 3.078549 2.779961 1.822964 5.052728 17 O 3.066387 3.424212 3.252288 2.660571 5.149629 18 H 1.111925 2.162165 3.222652 3.699502 2.817439 19 H 3.545753 3.112440 2.136336 1.109572 5.196409 6 7 8 9 10 6 H 0.000000 7 C 2.750481 0.000000 8 C 4.522091 2.785385 0.000000 9 H 4.939577 4.540200 2.644718 0.000000 10 C 4.820200 2.415793 1.393259 4.012827 0.000000 11 C 4.094878 1.393484 2.417879 4.791713 1.400027 12 H 5.453145 3.874206 1.088835 2.431302 2.150276 13 H 5.886739 3.403129 2.155707 4.701944 1.088801 14 H 4.810210 2.156451 3.404673 5.856733 2.161780 15 O 1.985170 3.730749 4.304003 3.614988 5.126486 16 S 3.548740 4.464329 4.061628 2.416684 5.185258 17 O 4.102618 4.626165 4.377647 2.876961 5.365420 18 H 1.813996 2.852479 4.413579 4.510495 4.786432 19 H 4.151210 4.332874 2.937346 1.773466 4.206503 11 12 13 14 15 11 C 0.000000 12 H 3.402556 0.000000 13 H 2.161230 2.476108 0.000000 14 H 1.088263 4.301153 2.490813 0.000000 15 O 4.896901 4.958369 6.192330 5.851289 0.000000 16 S 5.350614 4.405920 6.153393 6.399369 1.687278 17 O 5.470982 4.747022 6.294905 6.453930 2.581404 18 H 4.150011 5.305960 5.849878 4.908717 2.060577 19 H 4.775338 2.986243 5.003166 5.840281 2.943059 16 17 18 19 16 S 0.000000 17 O 1.463988 0.000000 18 H 3.009642 2.884475 0.000000 19 H 2.401295 3.568081 4.389153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512312 1.679097 -0.170487 2 6 0 0.662838 0.741108 -0.100015 3 6 0 0.559168 -0.652386 -0.243948 4 6 0 -0.727486 -1.342493 -0.543432 5 1 0 2.000083 2.400170 0.276873 6 1 0 -0.330616 2.516689 -0.877526 7 6 0 1.918089 1.319759 0.159695 8 6 0 1.718989 -1.443701 -0.126700 9 1 0 -0.770546 -2.332841 -0.048100 10 6 0 2.958191 -0.860447 0.128963 11 6 0 3.059660 0.528554 0.271984 12 1 0 1.646006 -2.524744 -0.234319 13 1 0 3.846347 -1.483728 0.219441 14 1 0 4.025740 0.987698 0.472464 15 8 0 -1.707539 1.098814 -0.691477 16 16 0 -2.201830 -0.385624 -0.059789 17 8 0 -2.225706 -0.319088 1.402492 18 1 0 -0.743743 2.089982 0.836483 19 1 0 -0.800859 -1.537989 -1.633179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489806 0.7368784 0.6155456 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606982 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852360 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844777 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142135 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807108 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119035 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158021 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572234 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784073 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805166 Mulliken charges: 1 1 C -0.019433 2 C -0.092856 3 C 0.103066 4 C -0.606982 5 H 0.147640 6 H 0.155223 7 C -0.142135 8 C -0.201234 9 H 0.192892 10 C -0.119035 11 C -0.158021 12 H 0.152071 13 H 0.145599 14 H 0.149183 15 O -0.572234 16 S 1.215927 17 O -0.691607 18 H 0.147103 19 H 0.194834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282893 2 C -0.092856 3 C 0.103066 4 C -0.219256 7 C 0.005505 8 C -0.049163 10 C 0.026564 11 C -0.008839 15 O -0.572234 16 S 1.215927 17 O -0.691607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4445 Y= -0.9234 Z= -2.6665 Tot= 3.1700 N-N= 3.431197928306D+02 E-N=-6.145701589867D+02 KE=-3.440778362600D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.3883095865,1.7290357148,-0.1986726478|C,0.7374 384337,0.7355658202,-0.0915570972|C,0.5587859361,-0.656387906,-0.15350 3065|C,-0.7671633155,-1.2931749015,-0.3938743065|H,2.165750231,2.34008 97186,0.1695630753|H,-0.1757436904,2.514368359,-0.9553400161|C,2.02552 32534,1.2606416999,0.1159856295|C,1.677695845,-1.5001615303,-0.0079132 087|H,-0.8530028637,-2.2501591638,0.1582213984|C,2.9499245404,-0.96987 47649,0.1955601789|C,3.1261296809,0.4176647272,0.2568859206|H,1.546602 8979,-2.5801750945,-0.0520446126|H,3.8058628488,-1.6332354459,0.308736 541|H,4.1182083555,0.8355684124,0.4164219891|O,-1.6211620859,1.1843316 369,-0.667819197|S,-2.1808801288,-0.233592977,0.0554467487|O,-2.175420 9657,-0.0830636217,1.5116653779|H,-0.5801949114,2.2080586298,0.7862610 585|H,-0.8698625648,-1.5459915932,-1.4693678072||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0780083|RMSD=9.065e-009|RMSF=2.335e-006|Dipole=0.5 299769,-0.4518257,-1.0346327|PG=C01 [X(C8H8O2S1)]||@ YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:11:09 2018. 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3883095865,1.7290357148,-0.1986726478 C,0,0.7374384337,0.7355658202,-0.0915570972 C,0,0.5587859361,-0.656387906,-0.153503065 C,0,-0.7671633155,-1.2931749015,-0.3938743065 H,0,2.165750231,2.3400897186,0.1695630753 H,0,-0.1757436904,2.514368359,-0.9553400161 C,0,2.0255232534,1.2606416999,0.1159856295 C,0,1.677695845,-1.5001615303,-0.0079132087 H,0,-0.8530028637,-2.2501591638,0.1582213984 C,0,2.9499245404,-0.9698747649,0.1955601789 C,0,3.1261296809,0.4176647272,0.2568859206 H,0,1.5466028979,-2.5801750945,-0.0520446126 H,0,3.8058628488,-1.6332354459,0.308736541 H,0,4.1182083555,0.8355684124,0.4164219891 O,0,-1.6211620859,1.1843316369,-0.667819197 S,0,-2.1808801288,-0.233592977,0.0554467487 O,0,-2.1754209657,-0.0830636217,1.5116653779 H,0,-0.5801949114,2.2080586298,0.7862610585 H,0,-0.8698625648,-1.5459915932,-1.4693678072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1111 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.4271 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4047 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1082 calculate D2E/DX2 analytically ! ! R10 R(4,16) 1.823 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3935 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.8322 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.6802 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.5094 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 102.1912 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.3755 calculate D2E/DX2 analytically ! ! A6 A(15,1,18) 107.8508 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7621 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6833 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5339 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9299 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.2004 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.8594 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.9485 calculate D2E/DX2 analytically ! ! A14 A(3,4,16) 113.6927 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.6341 calculate D2E/DX2 analytically ! ! A16 A(9,4,16) 108.6074 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 106.1989 calculate D2E/DX2 analytically ! ! A18 A(16,4,19) 107.4315 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6625 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8271 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5103 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8184 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6182 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5632 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9032 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0748 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0218 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.7167 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1679 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.1152 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 117.8008 calculate D2E/DX2 analytically ! ! A32 A(4,16,15) 97.212 calculate D2E/DX2 analytically ! ! A33 A(4,16,17) 107.5803 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8001 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -129.2252 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 52.4392 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -13.4744 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 168.19 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 108.672 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -69.6636 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) 48.5755 calculate D2E/DX2 analytically ! ! D8 D(6,1,15,16) 169.7736 calculate D2E/DX2 analytically ! ! D9 D(18,1,15,16) -75.0026 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 2.8098 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -178.3836 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -178.8994 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.0929 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -1.2743 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 178.5974 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.6839 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.1877 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -145.9222 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,16) -23.1632 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 97.0941 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 35.2562 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,16) 158.0152 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -81.7275 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) 0.0081 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.8318 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 178.8751 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -1.3012 calculate D2E/DX2 analytically ! ! D28 D(3,4,16,15) 45.6131 calculate D2E/DX2 analytically ! ! D29 D(3,4,16,17) -67.8565 calculate D2E/DX2 analytically ! ! D30 D(9,4,16,15) 169.6491 calculate D2E/DX2 analytically ! ! D31 D(9,4,16,17) 56.1795 calculate D2E/DX2 analytically ! ! D32 D(19,4,16,15) -75.8793 calculate D2E/DX2 analytically ! ! D33 D(19,4,16,17) 170.6511 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.1947 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.9583 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.6771 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.1699 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.0149 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.8642 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.8387 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.0403 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.1073 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.9544 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.7718 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0753 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,4) -60.9885 calculate D2E/DX2 analytically ! ! D47 D(1,15,16,17) 50.674 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388310 1.729036 -0.198673 2 6 0 0.737438 0.735566 -0.091557 3 6 0 0.558786 -0.656388 -0.153503 4 6 0 -0.767163 -1.293175 -0.393874 5 1 0 2.165750 2.340090 0.169563 6 1 0 -0.175744 2.514368 -0.955340 7 6 0 2.025523 1.260642 0.115986 8 6 0 1.677696 -1.500162 -0.007913 9 1 0 -0.853003 -2.250159 0.158221 10 6 0 2.949925 -0.969875 0.195560 11 6 0 3.126130 0.417665 0.256886 12 1 0 1.546603 -2.580175 -0.052045 13 1 0 3.805863 -1.633235 0.308737 14 1 0 4.118208 0.835568 0.416422 15 8 0 -1.621162 1.184332 -0.667819 16 16 0 -2.180880 -0.233593 0.055447 17 8 0 -2.175421 -0.083064 1.511665 18 1 0 -0.580195 2.208059 0.786261 19 1 0 -0.869863 -1.545992 -1.469368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505246 0.000000 3 C 2.566959 1.404738 0.000000 4 C 3.052113 2.543818 1.490442 0.000000 5 H 2.651831 2.163967 3.415492 4.703196 0.000000 6 H 1.111070 2.178110 3.352040 3.893894 2.603531 7 C 2.478909 1.406393 2.428774 3.818512 1.089836 8 C 3.838292 2.426841 1.408939 2.483777 3.875206 9 H 4.022102 3.392115 2.151843 1.108150 5.493941 10 C 4.310840 2.808213 2.436732 3.777393 3.401686 11 C 3.778692 2.434814 2.813052 4.302115 2.150738 12 H 4.725959 3.413275 2.164956 2.669594 4.964016 13 H 5.399390 3.897009 3.422193 4.639167 4.300773 14 H 4.635227 3.420183 3.901312 5.390268 2.477219 15 O 1.427139 2.469102 2.899128 2.634843 4.046936 16 S 2.670168 3.078549 2.779961 1.822964 5.052728 17 O 3.066387 3.424212 3.252288 2.660571 5.149629 18 H 1.111925 2.162165 3.222652 3.699502 2.817439 19 H 3.545753 3.112440 2.136336 1.109572 5.196409 6 7 8 9 10 6 H 0.000000 7 C 2.750481 0.000000 8 C 4.522091 2.785385 0.000000 9 H 4.939577 4.540200 2.644718 0.000000 10 C 4.820200 2.415793 1.393259 4.012827 0.000000 11 C 4.094878 1.393484 2.417879 4.791713 1.400027 12 H 5.453145 3.874206 1.088835 2.431302 2.150276 13 H 5.886739 3.403129 2.155707 4.701944 1.088801 14 H 4.810210 2.156451 3.404673 5.856733 2.161780 15 O 1.985170 3.730749 4.304003 3.614988 5.126486 16 S 3.548740 4.464329 4.061628 2.416684 5.185258 17 O 4.102618 4.626165 4.377647 2.876961 5.365420 18 H 1.813996 2.852479 4.413579 4.510495 4.786432 19 H 4.151210 4.332874 2.937346 1.773466 4.206503 11 12 13 14 15 11 C 0.000000 12 H 3.402556 0.000000 13 H 2.161230 2.476108 0.000000 14 H 1.088263 4.301153 2.490813 0.000000 15 O 4.896901 4.958369 6.192330 5.851289 0.000000 16 S 5.350614 4.405920 6.153393 6.399369 1.687278 17 O 5.470982 4.747022 6.294905 6.453930 2.581404 18 H 4.150011 5.305960 5.849878 4.908717 2.060577 19 H 4.775338 2.986243 5.003166 5.840281 2.943059 16 17 18 19 16 S 0.000000 17 O 1.463988 0.000000 18 H 3.009642 2.884475 0.000000 19 H 2.401295 3.568081 4.389153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512312 1.679097 -0.170487 2 6 0 0.662838 0.741108 -0.100015 3 6 0 0.559168 -0.652386 -0.243948 4 6 0 -0.727486 -1.342493 -0.543432 5 1 0 2.000083 2.400170 0.276873 6 1 0 -0.330616 2.516689 -0.877526 7 6 0 1.918089 1.319759 0.159695 8 6 0 1.718989 -1.443701 -0.126700 9 1 0 -0.770546 -2.332841 -0.048100 10 6 0 2.958191 -0.860447 0.128963 11 6 0 3.059660 0.528554 0.271984 12 1 0 1.646006 -2.524744 -0.234319 13 1 0 3.846347 -1.483728 0.219441 14 1 0 4.025740 0.987698 0.472464 15 8 0 -1.707539 1.098814 -0.691477 16 16 0 -2.201830 -0.385624 -0.059789 17 8 0 -2.225706 -0.319088 1.402492 18 1 0 -0.743743 2.089982 0.836483 19 1 0 -0.800859 -1.537989 -1.633179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489806 0.7368784 0.6155456 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 343.1197928306 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\Zinan_Wang_EX3_P_EXO_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082698828E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-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=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-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 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019433 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092856 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606982 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852360 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844777 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142135 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201234 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807108 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119035 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158021 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850817 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572234 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784073 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691607 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805166 Mulliken charges: 1 1 C -0.019433 2 C -0.092856 3 C 0.103066 4 C -0.606982 5 H 0.147640 6 H 0.155223 7 C -0.142135 8 C -0.201234 9 H 0.192892 10 C -0.119035 11 C -0.158021 12 H 0.152071 13 H 0.145599 14 H 0.149183 15 O -0.572234 16 S 1.215927 17 O -0.691607 18 H 0.147103 19 H 0.194834 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282893 2 C -0.092856 3 C 0.103066 4 C -0.219256 7 C 0.005505 8 C -0.049163 10 C 0.026564 11 C -0.008839 15 O -0.572234 16 S 1.215927 17 O -0.691607 APT charges: 1 1 C 0.083889 2 C -0.109871 3 C 0.192396 4 C -0.813856 5 H 0.170478 6 H 0.131724 7 C -0.124377 8 C -0.242703 9 H 0.217866 10 C -0.133471 11 C -0.241861 12 H 0.178506 13 H 0.180706 14 H 0.188377 15 O -0.781134 16 S 1.564434 17 O -0.775252 18 H 0.113378 19 H 0.200783 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.328990 2 C -0.109871 3 C 0.192396 4 C -0.395207 7 C 0.046102 8 C -0.064197 10 C 0.047235 11 C -0.053484 15 O -0.781134 16 S 1.564434 17 O -0.775252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4445 Y= -0.9234 Z= -2.6665 Tot= 3.1700 N-N= 3.431197928306D+02 E-N=-6.145701590073D+02 KE=-3.440778362573D+01 Exact polarizability: 119.855 -0.595 102.529 1.164 0.675 50.083 Approx polarizability: 87.930 0.841 93.854 2.981 0.606 44.284 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 --- -1.1043 -0.5649 -0.1019 0.1925 0.9859 1.4781 Low frequencies --- 27.8394 97.2452 141.3276 Diagonal vibrational polarizability: 185.4612748 48.9924467 59.1605493 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 -- 27.8393 97.2452 141.3276 Red. masses -- 4.1161 5.3635 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7040 9.0812 11.3906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 2 6 0.02 -0.01 0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 3 6 0.03 -0.01 0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 4 6 0.02 -0.06 0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 5 1 0.03 0.01 -0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 6 1 0.01 0.11 0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 7 6 0.04 0.01 -0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 8 6 0.05 0.01 -0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 9 1 0.01 0.05 0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 10 6 0.07 0.03 -0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 11 6 0.06 0.03 -0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 12 1 0.06 0.01 -0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 0.09 0.04 -0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 14 1 0.07 0.04 -0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 15 8 0.08 -0.01 -0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 16 -0.03 0.00 -0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 17 8 -0.25 0.06 -0.08 0.14 0.29 0.03 0.18 0.11 -0.03 18 1 -0.09 -0.24 0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 19 1 0.07 -0.31 0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4746 254.8569 294.3997 Red. masses -- 3.1018 3.3820 7.3325 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3584 3.3148 19.5962 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 2 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 5 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 6 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 7 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 8 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 9 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 10 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 11 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 14 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9665 393.0111 410.1033 Red. masses -- 5.8866 9.0074 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3587 26.2899 12.1305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 2 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 5 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 6 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 7 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 8 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 9 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 10 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 11 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 12 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 13 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 14 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 15 8 -0.10 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 17 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0443 454.8074 568.7192 Red. masses -- 6.2501 2.7007 6.2542 Frc consts -- 0.7034 0.3291 1.1918 IR Inten -- 21.7294 1.4306 1.5848 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 0.08 -0.16 -0.02 2 6 0.11 -0.05 0.06 -0.04 0.00 0.12 0.14 -0.01 -0.03 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 0.18 0.00 0.05 4 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 0.10 0.21 0.10 5 1 -0.05 0.07 0.12 0.00 -0.06 0.23 -0.06 0.26 0.17 6 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 0.02 -0.15 -0.03 7 6 0.07 0.07 0.06 -0.01 -0.04 0.09 -0.04 0.29 0.06 8 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 -0.03 -0.31 -0.07 9 1 -0.08 -0.04 0.09 0.07 0.10 0.16 0.06 0.21 0.12 10 6 -0.11 0.14 0.08 0.02 -0.05 0.19 -0.22 -0.02 0.00 11 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 -0.25 0.03 -0.08 12 1 0.02 0.09 -0.02 0.04 0.02 -0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 -0.09 0.17 0.13 14 1 0.15 0.09 -0.24 0.10 0.04 -0.56 -0.14 -0.14 -0.14 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 0.01 -0.06 0.06 16 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.03 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 0.03 0.00 -0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 0.14 -0.18 0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 0.16 0.22 0.09 13 14 15 A A A Frequencies -- 613.8801 639.2184 663.1734 Red. masses -- 6.2084 3.4208 5.8258 Frc consts -- 1.3785 0.8235 1.5096 IR Inten -- 36.0295 26.2244 68.2247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 2 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 3 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 4 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 5 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 6 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 7 6 -0.18 -0.07 -0.07 0.06 0.05 -0.07 0.02 0.07 -0.05 8 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 9 1 0.12 0.12 0.07 0.06 0.15 0.23 0.17 0.10 0.20 10 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 11 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 12 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 13 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 14 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 15 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 17 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 18 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 19 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 746.9344 792.7555 828.0945 Red. masses -- 4.9313 1.2671 4.6029 Frc consts -- 1.6210 0.4692 1.8597 IR Inten -- 22.7686 47.8089 13.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 2 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 5 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 6 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 7 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 8 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 9 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 10 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 11 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8507 873.4789 897.5055 Red. masses -- 1.9671 2.7187 1.4065 Frc consts -- 0.8470 1.2221 0.6675 IR Inten -- 41.3368 16.6180 10.1579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 2 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 4 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 5 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 6 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 7 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 8 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 9 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 10 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 11 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 0.05 0.02 -0.43 14 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 22 23 24 A A A Frequencies -- 943.8556 971.1645 984.4301 Red. masses -- 1.6089 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2904 8.7317 0.4704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 2 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 6 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 7 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 8 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 9 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 10 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 11 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 12 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 13 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 14 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1058.0117 1070.2237 1092.8762 Red. masses -- 2.3440 5.3097 1.7048 Frc consts -- 1.5459 3.5832 1.1997 IR Inten -- 94.8679 124.7620 40.0963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 2 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 5 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 6 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 7 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 8 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 9 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 10 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 11 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 12 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 13 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 14 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 15 8 0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5419 1151.5004 1155.4024 Red. masses -- 5.7732 1.2209 1.3539 Frc consts -- 4.2253 0.9538 1.0649 IR Inten -- 37.1334 4.8696 4.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 2 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 5 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 6 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 7 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 8 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 9 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 10 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 11 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 14 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4994 1204.4307 1234.9880 Red. masses -- 1.3677 1.1579 1.1516 Frc consts -- 1.0890 0.9897 1.0349 IR Inten -- 22.2017 39.4147 44.0805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.04 0.01 -0.01 0.00 0.02 0.01 0.01 2 6 -0.02 -0.06 -0.03 -0.02 0.01 0.00 0.01 0.03 0.00 3 6 0.00 -0.06 0.00 0.03 0.00 0.02 0.06 -0.01 0.01 4 6 0.03 0.02 0.00 0.07 -0.07 -0.04 0.04 0.04 0.02 5 1 -0.26 0.09 -0.05 0.05 -0.01 0.01 -0.28 0.01 -0.04 6 1 0.29 0.07 0.13 0.03 0.01 0.02 0.01 -0.05 -0.07 7 6 -0.01 0.07 0.01 0.00 -0.01 0.00 -0.05 -0.01 -0.01 8 6 0.02 0.06 0.01 0.01 0.02 0.00 -0.02 0.02 0.00 9 1 0.10 0.04 0.06 -0.45 0.22 0.46 -0.27 -0.16 -0.39 10 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.03 0.00 11 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 12 1 0.27 0.03 0.05 -0.27 0.04 -0.02 -0.35 0.05 -0.05 13 1 -0.26 -0.38 -0.08 0.06 0.12 0.02 0.14 0.21 0.04 14 1 0.24 -0.48 -0.01 0.07 -0.15 0.00 0.19 -0.39 0.00 15 8 0.04 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 0.01 -0.01 -0.04 -0.08 0.03 19 1 -0.02 0.05 0.00 -0.40 0.48 -0.09 -0.24 -0.42 0.12 34 35 36 A A A Frequencies -- 1242.6996 1245.3269 1275.8237 Red. masses -- 1.1659 1.2199 1.4356 Frc consts -- 1.0608 1.1146 1.3768 IR Inten -- 19.1552 4.0673 45.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 2 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 4 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 5 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 6 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 8 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 9 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 10 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 11 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 13 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1294 1304.2943 1347.7881 Red. masses -- 2.0784 1.3125 4.2168 Frc consts -- 2.0130 1.3155 4.5131 IR Inten -- 33.0134 16.4841 1.8379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 2 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 3 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 5 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 6 1 0.09 0.04 0.02 0.52 0.05 0.20 0.14 0.07 0.09 7 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 8 6 -0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 9 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 11 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 14 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 -0.01 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8423 1535.3166 1645.1060 Red. masses -- 4.6885 4.9085 10.4008 Frc consts -- 6.0332 6.8171 16.5845 IR Inten -- 18.5162 35.5035 0.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 2 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 5 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 6 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 7 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 8 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 9 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 10 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 11 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 12 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 13 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 14 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6666 2647.9839 2663.5378 Red. masses -- 10.6700 1.0840 1.0861 Frc consts -- 17.0668 4.4783 4.5398 IR Inten -- 16.7602 51.2260 102.2834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 2 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 5 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.03 0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 7 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 10 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.01 0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 19 1 0.06 0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6382 2732.1160 2747.7577 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.6068 102.8001 26.0991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 5 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 6 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 9 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4865 2757.7595 2767.2905 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2649 206.0161 130.5933 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 6 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 7 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 8 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 9 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 10 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 11 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 12 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.812722449.170902931.93733 X 0.99998 -0.00115 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 0.03536 0.02954 Rotational constants (GHZ): 2.14898 0.73688 0.61555 Zero-point vibrational energy 355782.4 (Joules/Mol) 85.03404 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.05 139.91 203.34 324.41 366.68 (Kelvin) 423.57 487.70 565.45 590.05 628.81 654.37 818.26 883.24 919.69 954.16 1074.67 1140.60 1191.44 1229.94 1256.74 1291.31 1358.00 1397.29 1416.37 1522.24 1539.81 1572.40 1603.58 1656.75 1662.36 1672.58 1732.90 1776.87 1787.97 1791.75 1835.62 1844.70 1876.59 1939.16 2126.28 2208.98 2366.94 2370.62 3809.85 3832.23 3901.44 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.343 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.900 Vibration 1 0.593 1.984 5.978 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 0.137841D-45 -45.860622 -105.597984 Total V=0 0.294908D+17 16.469686 37.922854 Vib (Bot) 0.183164D-59 -59.737160 -137.549895 Vib (Bot) 1 0.743800D+01 0.871456 2.006603 Vib (Bot) 2 0.211152D+01 0.324596 0.747410 Vib (Bot) 3 0.143824D+01 0.157831 0.363418 Vib (Bot) 4 0.875243D+00 -0.057872 -0.133254 Vib (Bot) 5 0.764033D+00 -0.116888 -0.269145 Vib (Bot) 6 0.648003D+00 -0.188423 -0.433860 Vib (Bot) 7 0.548155D+00 -0.261096 -0.601197 Vib (Bot) 8 0.455823D+00 -0.341204 -0.785652 Vib (Bot) 9 0.431375D+00 -0.365145 -0.840776 Vib (Bot) 10 0.396475D+00 -0.401784 -0.925142 Vib (Bot) 11 0.375580D+00 -0.425298 -0.979284 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239761D+00 -0.620222 -1.428114 Vib (V=0) 0.391875D+03 2.593148 5.970943 Vib (V=0) 1 0.795479D+01 0.900629 2.073774 Vib (V=0) 2 0.266992D+01 0.426498 0.982047 Vib (V=0) 3 0.202267D+01 0.305925 0.704419 Vib (V=0) 4 0.150799D+01 0.178399 0.410780 Vib (V=0) 5 0.141310D+01 0.150172 0.345784 Vib (V=0) 6 0.131848D+01 0.120073 0.276479 Vib (V=0) 7 0.124194D+01 0.094100 0.216674 Vib (V=0) 8 0.117659D+01 0.070625 0.162621 Vib (V=0) 9 0.116037D+01 0.064595 0.148736 Vib (V=0) 10 0.113812D+01 0.056187 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023052 0.053080 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879072D+06 5.944025 13.686622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001687 -0.000000502 0.000001196 2 6 -0.000001259 -0.000003492 -0.000000864 3 6 0.000005282 -0.000004282 0.000000939 4 6 0.000000615 0.000004933 0.000000165 5 1 0.000001036 0.000000349 0.000000073 6 1 -0.000000596 0.000000909 -0.000001325 7 6 -0.000002790 0.000001940 0.000000440 8 6 -0.000007637 0.000002614 0.000000403 9 1 -0.000000057 -0.000000969 -0.000000136 10 6 0.000003367 0.000004789 -0.000000629 11 6 0.000002509 -0.000005704 0.000000780 12 1 0.000000448 0.000000449 -0.000000517 13 1 -0.000000842 -0.000000129 -0.000000181 14 1 -0.000000425 0.000000432 -0.000000095 15 8 0.000000232 -0.000005961 0.000000561 16 16 0.000001796 0.000003162 -0.000002379 17 8 -0.000000181 0.000001288 0.000001800 18 1 0.000000344 0.000000452 0.000000857 19 1 -0.000000155 -0.000000279 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000002336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006113 RMS 0.000001199 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 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16696 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49708 0.52468 0.53124 0.53998 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 83.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022825 RMS(Int)= 0.00000003 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 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R2 2.09962 0.00000 0.00000 0.00001 0.00001 2.09963 R3 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R4 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R5 2.65457 0.00000 0.00000 0.00001 0.00001 2.65458 R6 2.65770 0.00000 0.00000 -0.00001 -0.00001 2.65769 R7 2.81653 0.00000 0.00000 -0.00001 -0.00001 2.81652 R8 2.66251 -0.00001 0.00000 -0.00003 -0.00003 2.66248 R9 2.09410 0.00000 0.00000 -0.00001 -0.00001 2.09409 R10 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R11 2.09679 0.00000 0.00000 0.00001 0.00001 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63330 0.00000 0.00000 0.00002 0.00002 2.63332 R14 2.63288 0.00000 0.00000 0.00002 0.00002 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64567 0.00000 0.00000 -0.00002 -0.00002 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18849 -0.00001 0.00000 -0.00001 -0.00001 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A2 2.00155 0.00000 0.00000 0.00003 0.00003 2.00157 A3 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A4 1.78357 0.00000 0.00000 -0.00001 -0.00001 1.78357 A5 1.90896 0.00000 0.00000 0.00001 0.00001 1.90897 A6 1.88235 0.00000 0.00000 -0.00002 -0.00002 1.88234 A7 2.16006 0.00000 0.00000 0.00001 0.00001 2.16006 A8 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A9 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A10 2.14553 0.00000 0.00000 -0.00005 -0.00005 2.14548 A11 2.08044 0.00000 0.00000 0.00001 0.00001 2.08045 A12 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A13 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A14 1.98431 0.00000 0.00000 -0.00006 -0.00006 1.98425 A15 1.91348 0.00000 0.00000 0.00001 0.00001 1.91348 A16 1.89556 0.00000 0.00000 0.00003 0.00003 1.89559 A17 1.85352 0.00000 0.00000 -0.00001 -0.00001 1.85352 A18 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A19 2.08850 0.00000 0.00000 0.00002 0.00002 2.08852 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08585 0.00000 0.00000 -0.00001 -0.00001 2.08584 A22 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A23 2.08773 0.00000 0.00000 0.00001 0.00001 2.08774 A24 2.08677 0.00000 0.00000 -0.00001 -0.00001 2.08676 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09570 0.00000 0.00000 -0.00001 -0.00001 2.09569 A27 2.09478 0.00000 0.00000 0.00001 0.00001 2.09479 A28 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A29 2.09733 0.00000 0.00000 -0.00001 -0.00001 2.09731 A30 2.09641 0.00000 0.00000 0.00001 0.00001 2.09642 A31 2.05601 0.00000 0.00000 0.00002 0.00002 2.05603 A32 1.69667 0.00000 0.00000 -0.00008 -0.00008 1.69659 A33 1.87763 0.00000 0.00000 0.00004 0.00004 1.87767 A34 1.91637 0.00000 0.00000 0.00001 0.00001 1.91639 D1 -2.25541 0.00000 0.00000 0.00033 0.00033 -2.25507 D2 0.91524 0.00000 0.00000 0.00033 0.00033 0.91557 D3 -0.23517 0.00000 0.00000 0.00034 0.00034 -0.23484 D4 2.93547 0.00000 0.00000 0.00033 0.00033 2.93580 D5 1.89668 0.00000 0.00000 0.00033 0.00033 1.89702 D6 -1.21586 0.00000 0.00000 0.00033 0.00033 -1.21553 D7 0.84780 0.00000 0.00000 -0.00024 -0.00024 0.84757 D8 2.96311 0.00000 0.00000 -0.00024 -0.00024 2.96287 D9 -1.30904 0.00000 0.00000 -0.00024 -0.00024 -1.30928 D10 0.04904 0.00000 0.00000 -0.00002 -0.00002 0.04902 D11 -3.11338 0.00000 0.00000 -0.00002 -0.00002 -3.11340 D12 -3.12238 0.00000 0.00000 -0.00002 -0.00002 -3.12240 D13 -0.00162 0.00000 0.00000 -0.00002 -0.00002 -0.00164 D14 -0.02224 0.00000 0.00000 0.00002 0.00002 -0.02222 D15 3.11711 0.00000 0.00000 0.00003 0.00003 3.11714 D16 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D17 0.00328 0.00000 0.00000 0.00002 0.00002 0.00330 D18 -2.54682 0.00000 0.00000 -0.00037 -0.00037 -2.54719 D19 -0.40427 0.00000 0.00000 -0.00035 -0.00035 -0.40462 D20 1.69461 0.00000 0.00000 -0.00038 -0.00038 1.69423 D21 0.61534 0.00000 0.00000 -0.00037 -0.00037 0.61497 D22 2.75789 0.00000 0.00000 -0.00034 -0.00034 2.75754 D23 -1.42641 0.00000 0.00000 -0.00038 -0.00038 -1.42680 D24 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D25 3.13866 0.00000 0.00000 0.00001 0.00001 3.13867 D26 3.12196 0.00000 0.00000 -0.00001 -0.00001 3.12195 D27 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02270 D28 0.79610 0.00000 0.00000 0.00037 0.00037 0.79646 D29 -1.18432 0.00000 0.00000 0.00037 0.00037 -1.18395 D30 2.96094 0.00000 0.00000 0.00039 0.00039 2.96132 D31 0.98052 0.00000 0.00000 0.00039 0.00039 0.98091 D32 -1.32434 0.00000 0.00000 0.00040 0.00040 -1.32395 D33 2.97842 0.00000 0.00000 0.00040 0.00040 2.97883 D34 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D35 3.14086 0.00000 0.00000 -0.00001 -0.00001 3.14086 D36 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D37 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D38 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00024 D39 3.13922 0.00000 0.00000 0.00001 0.00001 3.13924 D40 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 D41 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D42 0.00187 0.00000 0.00000 -0.00002 -0.00002 0.00185 D43 3.14080 0.00000 0.00000 -0.00002 -0.00002 3.14078 D44 -3.13761 0.00000 0.00000 -0.00001 -0.00001 -3.13762 D45 0.00131 0.00000 0.00000 -0.00001 -0.00001 0.00131 D46 -1.06445 0.00000 0.00000 -0.00009 -0.00009 -1.06454 D47 0.88443 0.00000 0.00000 -0.00007 -0.00007 0.88435 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.026176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5052 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,15) 1.4271 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4047 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1082 -DE/DX = 0.0 ! ! R10 R(4,16) 1.823 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8322 -DE/DX = 0.0 ! ! A2 A(2,1,15) 114.6802 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5094 -DE/DX = 0.0 ! ! A4 A(6,1,15) 102.1912 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3755 -DE/DX = 0.0 ! ! A6 A(15,1,18) 107.8508 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7621 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6833 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5339 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9299 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.2004 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.8594 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.9485 -DE/DX = 0.0 ! ! A14 A(3,4,16) 113.6927 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.6341 -DE/DX = 0.0 ! ! A16 A(9,4,16) 108.6074 -DE/DX = 0.0 ! ! A17 A(9,4,19) 106.1989 -DE/DX = 0.0 ! ! A18 A(16,4,19) 107.4315 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6625 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8271 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5103 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8184 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6182 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5632 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9032 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0748 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0218 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7167 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1679 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.1152 -DE/DX = 0.0 ! ! A31 A(1,15,16) 117.8008 -DE/DX = 0.0 ! ! A32 A(4,16,15) 97.212 -DE/DX = 0.0 ! ! A33 A(4,16,17) 107.5803 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8001 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.2252 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4392 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -13.4744 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 168.19 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 108.672 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -69.6636 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) 48.5755 -DE/DX = 0.0 ! ! D8 D(6,1,15,16) 169.7736 -DE/DX = 0.0 ! ! D9 D(18,1,15,16) -75.0026 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8098 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.3836 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.8994 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0929 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2743 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5974 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6839 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1877 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -145.9222 -DE/DX = 0.0 ! ! D19 D(2,3,4,16) -23.1632 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 97.0941 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 35.2562 -DE/DX = 0.0 ! ! D22 D(8,3,4,16) 158.0152 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -81.7275 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.0081 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8318 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8751 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.3012 -DE/DX = 0.0 ! ! D28 D(3,4,16,15) 45.6131 -DE/DX = 0.0 ! ! D29 D(3,4,16,17) -67.8565 -DE/DX = 0.0 ! ! D30 D(9,4,16,15) 169.6491 -DE/DX = 0.0 ! ! D31 D(9,4,16,17) 56.1795 -DE/DX = 0.0 ! ! D32 D(19,4,16,15) -75.8793 -DE/DX = 0.0 ! ! D33 D(19,4,16,17) 170.6511 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1947 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9583 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6771 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1699 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0149 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8642 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8387 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0403 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1073 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9544 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7718 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0753 -DE/DX = 0.0 ! ! D46 D(1,15,16,4) -60.9885 -DE/DX = 0.0 ! ! D47 D(1,15,16,17) 50.674 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C8H8O2S1|ZW4415|12-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.3883095865,1.7290357148,-0.1986726478|C,0 .7374384337,0.7355658202,-0.0915570972|C,0.5587859361,-0.656387906,-0. 153503065|C,-0.7671633155,-1.2931749015,-0.3938743065|H,2.165750231,2. 3400897186,0.1695630753|H,-0.1757436904,2.514368359,-0.9553400161|C,2. 0255232534,1.2606416999,0.1159856295|C,1.677695845,-1.5001615303,-0.00 79132087|H,-0.8530028637,-2.2501591638,0.1582213984|C,2.9499245404,-0. 9698747649,0.1955601789|C,3.1261296809,0.4176647272,0.2568859206|H,1.5 466028979,-2.5801750945,-0.0520446126|H,3.8058628488,-1.6332354459,0.3 08736541|H,4.1182083555,0.8355684124,0.4164219891|O,-1.6211620859,1.18 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BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 12 14:11:14 2018.