Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. 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 02-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo. chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=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 3.20771 -0.97193 -0.08067 C 1.96847 -1.55523 0.17489 C 0.80862 -0.76398 0.29203 C 0.91229 0.62955 0.14816 C 2.16752 1.20822 -0.11145 C 3.30915 0.41704 -0.22367 H -0.55139 -1.64998 1.68107 H 4.09586 -1.59523 -0.17107 H 1.89557 -2.63628 0.28251 C -0.478 -1.45415 0.59133 C -0.26291 1.56748 0.21861 H 2.24953 2.28864 -0.2286 H 4.27521 0.87626 -0.42408 H -0.49453 1.97816 -0.78839 S -2.51079 -0.21025 0.07595 O -2.20204 1.405 0.45349 H -0.52109 -2.44434 0.09572 H -0.08122 2.40522 0.92548 O -2.17072 -0.46587 -1.32488 Add virtual bond connecting atoms O16 and C11 Dist= 3.70D+00. The following ModRedundant input section has been read: B 11 16 F B 10 15 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,11) 1.5052 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1096 estimate D2E/DX2 ! ! R14 R(10,15) 2.4383 Frozen ! ! R15 R(10,17) 1.1081 estimate D2E/DX2 ! ! R16 R(11,14) 1.1119 estimate D2E/DX2 ! ! R17 R(11,16) 1.96 Frozen ! ! R18 R(11,18) 1.1111 estimate D2E/DX2 ! ! R19 R(15,16) 1.6873 estimate D2E/DX2 ! ! R20 R(15,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9029 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0725 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0244 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.82 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5601 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6197 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.1986 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8594 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9317 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5344 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7599 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6851 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.8278 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6643 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5077 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.716 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1179 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1659 estimate D2E/DX2 ! ! A19 A(3,10,7) 109.6356 estimate D2E/DX2 ! ! A20 A(3,10,17) 110.9489 estimate D2E/DX2 ! ! A21 A(7,10,17) 106.1982 estimate D2E/DX2 ! ! A22 A(4,11,14) 110.5107 estimate D2E/DX2 ! ! A23 A(4,11,16) 136.5818 estimate D2E/DX2 ! ! A24 A(4,11,18) 111.8341 estimate D2E/DX2 ! ! A25 A(14,11,16) 86.1617 estimate D2E/DX2 ! ! A26 A(14,11,18) 109.3755 estimate D2E/DX2 ! ! A27 A(16,11,18) 98.5141 estimate D2E/DX2 ! ! A28 A(16,15,19) 109.8004 estimate D2E/DX2 ! ! A29 A(11,16,15) 103.5082 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0152 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.8396 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.863 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0386 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.1058 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9537 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7725 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0754 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0114 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.8776 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.8357 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.2981 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0973 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.3877 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.903 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -2.8066 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 81.7106 estimate D2E/DX2 ! ! D18 D(2,3,10,17) -35.2732 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -97.1101 estimate D2E/DX2 ! ! D20 D(4,3,10,17) 145.906 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.1903 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 179.6827 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.5996 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.2734 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -108.6538 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -1.7143 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 129.2412 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 69.6815 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 176.6209 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -52.4236 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.1943 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.9578 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.6788 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.169 estimate D2E/DX2 ! ! D35 D(4,11,16,15) -18.4971 estimate D2E/DX2 ! ! D36 D(14,11,16,15) 97.6085 estimate D2E/DX2 ! ! D37 D(18,11,16,15) -153.3553 estimate D2E/DX2 ! ! D38 D(19,15,16,11) -63.4356 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207710 -0.971931 -0.080666 2 6 0 1.968473 -1.555225 0.174888 3 6 0 0.808620 -0.763984 0.292025 4 6 0 0.912287 0.629550 0.148158 5 6 0 2.167518 1.208221 -0.111455 6 6 0 3.309150 0.417043 -0.223674 7 1 0 -0.551390 -1.649980 1.681074 8 1 0 4.095860 -1.595226 -0.171066 9 1 0 1.895566 -2.636276 0.282507 10 6 0 -0.478005 -1.454148 0.591328 11 6 0 -0.262912 1.567481 0.218614 12 1 0 2.249533 2.288638 -0.228604 13 1 0 4.275208 0.876258 -0.424077 14 1 0 -0.494531 1.978164 -0.788391 15 16 0 -2.510794 -0.210249 0.075946 16 8 0 -2.202036 1.404997 0.453487 17 1 0 -0.521093 -2.444341 0.095717 18 1 0 -0.081217 2.405217 0.925484 19 8 0 -2.170716 -0.465869 -1.324878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.436755 1.408915 0.000000 4 C 2.808214 2.426826 1.404771 0.000000 5 C 2.415784 2.785363 2.428784 1.406365 0.000000 6 C 1.399996 2.417873 2.813080 2.434825 1.393513 7 H 4.206461 2.937224 2.136369 3.112626 4.333005 8 H 1.088797 2.155704 3.422187 3.897008 3.403141 9 H 2.150270 1.088838 2.164953 3.413284 3.874187 10 C 3.777381 2.483726 1.490407 2.543837 3.818495 11 C 4.310847 3.838266 2.566963 1.505248 2.478912 12 H 3.401661 3.875188 3.415521 2.163966 1.089840 13 H 2.161778 3.404687 3.901337 3.420169 2.156453 14 H 4.786494 4.413517 3.222558 2.162180 2.852641 15 S 5.771133 4.677882 3.372213 3.525331 4.892216 16 O 5.932998 5.121882 3.714108 3.223903 4.410316 17 H 4.012864 2.644756 2.151807 3.392069 4.540128 18 H 4.820219 4.522137 3.352151 2.178137 2.750427 19 O 5.543611 4.535293 3.402895 3.588131 4.805751 6 7 8 9 10 6 C 0.000000 7 H 4.775397 0.000000 8 H 2.161228 5.003034 0.000000 9 H 3.402528 2.986028 2.476047 0.000000 10 C 4.302107 1.109631 4.639115 2.669576 0.000000 11 C 3.778724 3.545993 5.399394 4.725958 3.052118 12 H 2.150739 5.196610 4.300771 4.964001 4.703212 13 H 1.088259 5.840341 2.490866 4.301145 5.390257 14 H 4.150180 4.389182 5.849948 5.305888 3.699279 15 S 5.861315 2.913508 6.754780 5.034310 2.438264 16 O 5.639838 3.683000 7.003921 5.757731 3.341556 17 H 4.791690 1.773495 4.701960 2.431454 1.108138 18 H 4.094873 4.151699 5.886760 5.453232 3.894072 19 O 5.658720 3.613874 6.471221 4.881496 2.741134 11 12 13 14 15 11 C 0.000000 12 H 2.651877 0.000000 13 H 4.635232 2.477173 0.000000 14 H 1.111920 2.817737 4.908903 0.000000 15 S 2.869434 5.384970 6.890598 3.098636 0.000000 16 O 1.960043 4.589394 6.557772 2.187774 1.687273 17 H 4.021999 5.493873 5.856711 4.510089 2.991733 18 H 1.111071 2.603441 4.810142 1.813993 3.669499 19 O 3.186942 5.322380 6.645501 3.011762 1.464002 16 17 18 19 16 O 0.000000 17 H 4.215563 0.000000 18 H 2.391881 4.939658 0.000000 19 O 2.581415 2.941717 4.203959 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.203834 -0.719526 0.129141 2 6 0 -2.011933 -1.390226 -0.136908 3 6 0 -0.799496 -0.684165 -0.265425 4 6 0 -0.801769 0.713289 -0.122246 5 6 0 -2.009917 1.380525 0.148011 6 6 0 -3.204220 0.673219 0.271446 7 1 0 0.480885 -1.666020 -1.665660 8 1 0 -4.133490 -1.277550 0.228275 9 1 0 -2.017627 -2.473777 -0.243925 10 6 0 0.431617 -1.464877 -0.575524 11 6 0 0.436905 1.564588 -0.204392 12 1 0 -2.013265 2.464102 0.264641 13 1 0 -4.133044 1.200561 0.480024 14 1 0 0.706483 1.958138 0.800005 15 16 0 2.552880 -0.369531 -0.079949 16 8 0 2.357196 1.263491 -0.456564 17 1 0 0.408169 -2.455359 -0.079173 18 1 0 0.309269 2.412826 -0.910566 19 8 0 2.208105 -0.599416 1.324182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1276365 0.6127115 0.5178680 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 331.6187755210 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) = 0.920994025238E-01 A.U. after 24 cycles NFock= 23 Conv=0.65D-08 -V/T= 1.0027 ********************************************************************** 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 -- -1.13669 -1.10668 -1.00489 -0.98357 -0.97964 Alpha occ. eigenvalues -- -0.89091 -0.83663 -0.78615 -0.76756 -0.71734 Alpha occ. eigenvalues -- -0.63085 -0.58506 -0.57727 -0.57180 -0.55717 Alpha occ. eigenvalues -- -0.52786 -0.51727 -0.51575 -0.50425 -0.48614 Alpha occ. eigenvalues -- -0.46776 -0.45668 -0.45213 -0.43707 -0.40686 Alpha occ. eigenvalues -- -0.38123 -0.36379 -0.35186 -0.30449 Alpha virt. eigenvalues -- -0.04714 -0.02253 -0.00202 0.01015 0.02208 Alpha virt. eigenvalues -- 0.04322 0.08780 0.11419 0.14500 0.16107 Alpha virt. eigenvalues -- 0.16692 0.17314 0.17446 0.17590 0.18207 Alpha virt. eigenvalues -- 0.18313 0.18517 0.19865 0.19952 0.20440 Alpha virt. eigenvalues -- 0.20895 0.21356 0.21611 0.21872 0.22180 Alpha virt. eigenvalues -- 0.22493 0.24647 0.25064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083088 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.236814 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.824207 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172278 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.107529 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.188746 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855837 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839832 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.554907 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.883058 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857521 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846183 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840424 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.882699 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.642592 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837175 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852508 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.640316 Mulliken charges: 1 1 C -0.083088 2 C -0.236814 3 C 0.175793 4 C -0.172278 5 C -0.107529 6 C -0.188746 7 H 0.145713 8 H 0.144163 9 H 0.160168 10 C -0.554907 11 C 0.116942 12 H 0.142479 13 H 0.153817 14 H 0.159576 15 S 1.117301 16 O -0.642592 17 H 0.162825 18 H 0.147492 19 O -0.640316 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.061075 2 C -0.076645 3 C 0.175793 4 C -0.172278 5 C 0.034951 6 C -0.034930 10 C -0.246369 11 C 0.424010 15 S 1.117301 16 O -0.642592 19 O -0.640316 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6510 Y= 0.8701 Z= -2.7060 Tot= 3.2872 N-N= 3.316187755210D+02 E-N=-5.926685856394D+02 KE=-3.377405168285D+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 -0.001976071 -0.001626782 0.000515556 2 6 0.004464452 -0.000316114 -0.001391320 3 6 -0.027269769 -0.003020665 0.000522424 4 6 -0.032598801 -0.010672659 0.010411726 5 6 -0.002191866 0.005331900 -0.000107858 6 6 -0.001578507 0.001668118 -0.000065189 7 1 -0.007884315 0.007145045 -0.011545696 8 1 0.000301589 -0.000121988 0.000009263 9 1 -0.000402123 -0.000184121 -0.000027414 10 6 -0.011058536 0.015110124 0.015417461 11 6 -0.033645841 0.033000897 -0.016295528 12 1 0.000623474 0.000284504 -0.000136581 13 1 -0.000317164 0.000233528 0.000050677 14 1 -0.004808633 -0.004708661 0.004487084 15 16 0.071249006 0.004050939 0.002438850 16 8 0.092073592 -0.054755584 -0.008883303 17 1 -0.012963272 0.016588410 -0.002193838 18 1 -0.016392666 -0.012925261 0.003584438 19 8 -0.015624551 0.004918370 0.003209248 ------------------------------------------------------------------- Cartesian Forces: Max 0.092073592 RMS 0.020227598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090192972 RMS 0.017342515 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00441 0.00893 0.00954 0.01464 0.01497 Eigenvalues --- 0.01704 0.02042 0.02064 0.02080 0.02097 Eigenvalues --- 0.02126 0.02140 0.02149 0.03060 0.05571 Eigenvalues --- 0.06241 0.14060 0.15329 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22470 0.23412 0.24486 0.24995 0.24996 Eigenvalues --- 0.25000 0.31642 0.32398 0.32487 0.32639 Eigenvalues --- 0.32798 0.33362 0.34831 0.34947 0.34952 Eigenvalues --- 0.35015 0.37438 0.41110 0.41180 0.44480 Eigenvalues --- 0.45272 0.45827 0.46537 0.899501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.28660460D-02 EMin= 4.40867390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18010298 RMS(Int)= 0.04567980 Iteration 2 RMS(Cart)= 0.09863734 RMS(Int)= 0.01796655 Iteration 3 RMS(Cart)= 0.02613354 RMS(Int)= 0.00698747 Iteration 4 RMS(Cart)= 0.00120521 RMS(Int)= 0.00693662 Iteration 5 RMS(Cart)= 0.00000882 RMS(Int)= 0.00693662 Iteration 6 RMS(Cart)= 0.00000026 RMS(Int)= 0.00693662 Iteration 1 RMS(Cart)= 0.00198734 RMS(Int)= 0.00027373 Iteration 2 RMS(Cart)= 0.00008397 RMS(Int)= 0.00027918 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00027964 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00027966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00091 0.00000 -0.00052 0.00131 2.63424 R2 2.64561 0.00233 0.00000 0.00589 0.00843 2.65404 R3 2.05753 0.00032 0.00000 0.00073 0.00073 2.05826 R4 2.66246 0.00242 0.00000 0.00420 0.00350 2.66597 R5 2.05761 0.00021 0.00000 0.00048 0.00048 2.05809 R6 2.65463 0.00103 0.00000 -0.00214 -0.00930 2.64533 R7 2.81646 -0.02070 0.00000 -0.04665 -0.04318 2.77328 R8 2.65765 -0.00134 0.00000 -0.00371 -0.00551 2.65213 R9 2.84451 -0.02547 0.00000 -0.07025 -0.07939 2.76512 R10 2.63336 -0.00173 0.00000 -0.00275 -0.00202 2.63134 R11 2.05950 0.00034 0.00000 0.00080 0.00080 2.06030 R12 2.05651 -0.00019 0.00000 -0.00044 -0.00044 2.05607 R13 2.09690 -0.01208 0.00000 -0.02951 -0.02951 2.06739 R14 4.60765 -0.06936 0.00000 0.00000 0.00000 4.60765 R15 2.09408 -0.01334 0.00000 -0.03246 -0.03246 2.06161 R16 2.10123 -0.00480 0.00000 -0.01180 -0.01180 2.08942 R17 3.70394 -0.09019 0.00000 0.00000 0.00000 3.70394 R18 2.09962 -0.01015 0.00000 -0.02488 -0.02488 2.07474 R19 3.18848 -0.04004 0.00000 -0.08573 -0.08632 3.10216 R20 2.76656 -0.00756 0.00000 -0.00769 -0.00769 2.75887 A1 2.09270 0.00092 0.00000 0.00458 0.00543 2.09813 A2 2.09566 -0.00039 0.00000 -0.00199 -0.00250 2.09316 A3 2.09482 -0.00053 0.00000 -0.00255 -0.00305 2.09177 A4 2.10871 -0.00063 0.00000 -0.00411 -0.00662 2.10209 A5 2.08672 0.00071 0.00000 0.00372 0.00489 2.09160 A6 2.08776 -0.00008 0.00000 0.00045 0.00156 2.08932 A7 2.08041 -0.00265 0.00000 -0.00793 -0.00854 2.07187 A8 2.05703 0.00219 0.00000 0.01630 0.02665 2.08368 A9 2.14556 0.00034 0.00000 -0.00944 -0.02061 2.12495 A10 2.08627 0.00403 0.00000 0.01763 0.02380 2.11007 A11 2.16002 0.00590 0.00000 -0.00455 -0.02937 2.13065 A12 2.03654 -0.00987 0.00000 -0.01258 0.00588 2.04242 A13 2.10884 -0.00236 0.00000 -0.01255 -0.01725 2.09160 A14 2.08854 0.00181 0.00000 0.00884 0.01107 2.09961 A15 2.08580 0.00055 0.00000 0.00366 0.00590 2.09170 A16 2.08944 0.00070 0.00000 0.00248 0.00224 2.09168 A17 2.09645 0.00001 0.00000 0.00023 0.00034 2.09679 A18 2.09729 -0.00071 0.00000 -0.00272 -0.00260 2.09469 A19 1.91350 0.01251 0.00000 0.06907 0.06354 1.97705 A20 1.93642 0.01840 0.00000 0.09287 0.08751 2.02394 A21 1.85351 0.00170 0.00000 0.04220 0.03359 1.88710 A22 1.92878 0.01947 0.00000 0.10024 0.09759 2.02637 A23 2.38380 -0.03804 0.00000 -0.16952 -0.20108 2.18272 A24 1.95187 0.01368 0.00000 0.05735 0.05795 2.00982 A25 1.50381 -0.00173 0.00000 -0.01121 0.01007 1.51387 A26 1.90896 0.00017 0.00000 0.03522 0.02620 1.93517 A27 1.71940 0.00677 0.00000 0.00307 0.00702 1.72642 A28 1.91638 -0.00002 0.00000 -0.00006 -0.00006 1.91632 A29 1.80656 0.03469 0.00000 0.08124 0.06156 1.86812 D1 0.00027 0.00130 0.00000 0.01203 0.01134 0.01161 D2 3.13879 0.00388 0.00000 0.03595 0.03437 -3.11002 D3 -3.13920 -0.00085 0.00000 -0.00787 -0.00759 3.13640 D4 -0.00067 0.00173 0.00000 0.01606 0.01544 0.01477 D5 -0.00185 -0.00189 0.00000 -0.01737 -0.01658 -0.01843 D6 -3.14078 -0.00144 0.00000 -0.01331 -0.01251 3.12989 D7 3.13762 0.00026 0.00000 0.00252 0.00233 3.13995 D8 -0.00132 0.00070 0.00000 0.00657 0.00641 0.00509 D9 -0.00020 0.00238 0.00000 0.02175 0.02066 0.02046 D10 -3.12200 0.00859 0.00000 0.08106 0.07804 -3.04396 D11 -3.13872 -0.00021 0.00000 -0.00220 -0.00234 -3.14107 D12 0.02266 0.00600 0.00000 0.05712 0.05504 0.07769 D13 0.00170 -0.00541 0.00000 -0.04972 -0.04799 -0.04629 D14 3.11345 -0.00334 0.00000 -0.02927 -0.02871 3.08474 D15 3.12245 -0.01193 0.00000 -0.11189 -0.10622 3.01622 D16 -0.04899 -0.00986 0.00000 -0.09144 -0.08694 -0.13593 D17 1.42612 0.00430 0.00000 0.01342 0.01776 1.44388 D18 -0.61563 -0.01637 0.00000 -0.13580 -0.13751 -0.75314 D19 -1.69489 0.01080 0.00000 0.07507 0.07678 -1.61811 D20 2.54654 -0.00988 0.00000 -0.07414 -0.07849 2.46805 D21 -0.00332 0.00489 0.00000 0.04506 0.04328 0.03995 D22 3.13605 0.00226 0.00000 0.02068 0.01980 -3.12734 D23 -3.11715 0.00272 0.00000 0.02594 0.02556 -3.09159 D24 0.02222 0.00009 0.00000 0.00156 0.00208 0.02430 D25 -1.89637 -0.00378 0.00000 -0.08555 -0.07104 -1.96741 D26 -0.02992 -0.00998 0.00000 -0.10241 -0.09700 -0.12692 D27 2.25568 -0.02726 0.00000 -0.24135 -0.24287 2.01282 D28 1.21617 -0.00155 0.00000 -0.06516 -0.05216 1.16401 D29 3.08262 -0.00775 0.00000 -0.08202 -0.07812 3.00450 D30 -0.91496 -0.02503 0.00000 -0.22096 -0.22398 -1.13895 D31 0.00339 -0.00122 0.00000 -0.01128 -0.01046 -0.00707 D32 -3.14086 -0.00166 0.00000 -0.01533 -0.01453 3.12780 D33 -3.13599 0.00141 0.00000 0.01306 0.01290 -3.12308 D34 0.00295 0.00096 0.00000 0.00900 0.00884 0.01179 D35 -0.32284 -0.03287 0.00000 -0.34149 -0.33113 -0.65397 D36 1.70359 -0.02210 0.00000 -0.27698 -0.26502 1.43857 D37 -2.67656 -0.02229 0.00000 -0.24294 -0.23717 -2.91373 D38 -1.10716 -0.03874 0.00000 -0.39727 -0.39727 -1.50443 Item Value Threshold Converged? Maximum Force 0.040049 0.000450 NO RMS Force 0.012471 0.000300 NO Maximum Displacement 0.983742 0.001800 NO RMS Displacement 0.258118 0.001200 NO Predicted change in Energy=-6.853407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.200572 -0.980412 -0.131877 2 6 0 1.975406 -1.556167 0.200774 3 6 0 0.830604 -0.750251 0.374540 4 6 0 0.945466 0.631537 0.182064 5 6 0 2.184397 1.216207 -0.122693 6 6 0 3.309365 0.411575 -0.283661 7 1 0 -0.459045 -1.479960 1.931400 8 1 0 4.080163 -1.610022 -0.259278 9 1 0 1.904378 -2.633204 0.345919 10 6 0 -0.417169 -1.363437 0.844415 11 6 0 -0.207752 1.527455 0.274173 12 1 0 2.265173 2.295077 -0.257548 13 1 0 4.268623 0.860620 -0.532618 14 1 0 -0.522704 2.013403 -0.667729 15 16 0 -2.250993 -0.403962 -0.444628 16 8 0 -2.070430 0.948845 0.467589 17 1 0 -0.679905 -2.319922 0.390215 18 1 0 -0.169278 2.254689 1.095783 19 8 0 -2.569637 -0.033732 -1.820416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393981 0.000000 3 C 2.434375 1.410768 0.000000 4 C 2.789703 2.418093 1.399850 0.000000 5 C 2.420296 2.798994 2.438638 1.403448 0.000000 6 C 1.404458 2.426135 2.815551 2.419360 1.392443 7 H 4.230775 2.987880 2.149298 3.080787 4.298418 8 H 1.089183 2.155122 3.420609 3.878878 3.405900 9 H 2.154096 1.089092 2.167792 3.406596 3.887927 10 C 3.766684 2.485123 1.467555 2.505075 3.789196 11 C 4.250994 3.778927 2.505235 1.463238 2.444740 12 H 3.408753 3.889230 3.425135 2.168468 1.090262 13 H 2.165808 3.411388 3.903564 3.406849 2.153713 14 H 4.807582 4.442598 3.248930 2.187972 2.874192 15 S 5.490871 4.427930 3.207365 3.417945 4.732999 16 O 5.644897 4.766033 3.363270 3.045955 4.303890 17 H 4.138233 2.769456 2.178474 3.375836 4.579466 18 H 4.830002 4.463556 3.248018 2.170751 2.846562 19 O 6.086270 5.201965 4.110094 4.099812 5.200524 6 7 8 9 10 6 C 0.000000 7 H 4.762910 0.000000 8 H 2.163695 5.041864 0.000000 9 H 3.411896 3.070748 2.479356 0.000000 10 C 4.279051 1.094014 4.637342 2.692655 0.000000 11 C 3.731820 3.442977 5.339901 4.666618 2.954029 12 H 2.153741 5.144294 4.306273 4.978183 4.668405 13 H 1.088024 5.822417 2.492850 4.309093 5.366497 14 H 4.171105 4.354665 5.872173 5.339397 3.701454 15 S 5.622152 3.164547 6.447671 4.781380 2.438265 16 O 5.458501 3.261656 6.701189 5.352101 2.867389 17 H 4.881543 1.769058 4.856341 2.603580 1.090959 18 H 4.171438 3.837945 5.901688 5.362261 3.635309 19 O 6.092830 4.541178 7.010113 5.609552 3.674583 11 12 13 14 15 11 C 0.000000 12 H 2.643356 0.000000 13 H 4.597120 2.479343 0.000000 14 H 1.105676 2.831933 4.929906 0.000000 15 S 2.902047 5.264557 6.641709 2.980001 0.000000 16 O 1.960043 4.597349 6.418083 2.194923 1.641593 17 H 3.877976 5.512830 5.954443 4.463368 2.614609 18 H 1.097904 2.785621 4.928497 1.814691 3.711446 19 O 3.521804 5.589391 7.015703 3.115988 1.459930 16 17 18 19 16 O 0.000000 17 H 3.553081 0.000000 18 H 2.390447 4.656783 0.000000 19 O 2.539612 3.699276 4.416198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.125155 -0.752590 0.399270 2 6 0 -1.966484 -1.413522 -0.005492 3 6 0 -0.807624 -0.683002 -0.342611 4 6 0 -0.838454 0.712621 -0.238376 5 6 0 -2.013110 1.381333 0.139349 6 6 0 -3.153438 0.650189 0.461804 7 1 0 0.288714 -1.581443 -1.958262 8 1 0 -4.016629 -1.324637 0.652958 9 1 0 -1.960372 -2.500035 -0.080153 10 6 0 0.358405 -1.391477 -0.883123 11 6 0 0.340935 1.537753 -0.501558 12 1 0 -2.029829 2.469513 0.204578 13 1 0 -4.061834 1.165173 0.767425 14 1 0 0.768508 2.067226 0.369853 15 16 0 2.351914 -0.448296 0.156813 16 8 0 2.146815 0.849158 -0.827756 17 1 0 0.619118 -2.328599 -0.389136 18 1 0 0.256666 2.210279 -1.365271 19 8 0 2.820009 -0.005729 1.466934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0613986 0.5999598 0.5359754 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 331.2246315211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997830 0.062095 -0.020930 -0.006506 Ang= 7.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875971171700E-01 A.U. after 21 cycles NFock= 20 Conv=0.49D-08 -V/T= 1.0026 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 -0.002543998 -0.000432824 0.001143456 2 6 0.006809824 0.000764283 -0.002991979 3 6 -0.014080858 -0.012578058 0.011393172 4 6 -0.017624573 -0.007027409 0.003755445 5 6 0.004016182 0.001312707 -0.005604195 6 6 -0.000529697 -0.000260196 -0.000194002 7 1 -0.014027419 0.014413126 -0.009146660 8 1 0.000227227 0.000151272 -0.000301249 9 1 -0.000661937 0.000447689 -0.000212819 10 6 -0.007974217 -0.002199669 -0.042045869 11 6 -0.058854745 0.015854256 -0.004613632 12 1 0.000260837 -0.000350652 0.000586949 13 1 0.000142497 -0.000241395 0.000536468 14 1 0.000044159 -0.003684208 0.002772701 15 16 0.010685120 0.018383887 0.045458703 16 8 0.081995654 -0.008100509 -0.023090575 17 1 0.003006865 0.003309218 0.003211838 18 1 -0.012207183 -0.009728465 0.004303479 19 8 0.021316262 -0.010033055 0.015038770 ------------------------------------------------------------------- Cartesian Forces: Max 0.081995654 RMS 0.017756795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080168599 RMS 0.015392426 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-03 DEPred=-6.85D-02 R= 6.57D-02 Trust test= 6.57D-02 RLast= 8.29D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Linear search step of 0.165 exceeds DXMaxT= 0.150 but not scaled. Quartic linear search produced a step of -0.52442. Iteration 1 RMS(Cart)= 0.10542895 RMS(Int)= 0.01546983 Iteration 2 RMS(Cart)= 0.03216495 RMS(Int)= 0.00191841 Iteration 3 RMS(Cart)= 0.00103809 RMS(Int)= 0.00168306 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00168306 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00168306 Iteration 1 RMS(Cart)= 0.00042624 RMS(Int)= 0.00005911 Iteration 2 RMS(Cart)= 0.00001621 RMS(Int)= 0.00006019 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00006027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63424 -0.00401 -0.00069 0.00000 -0.00113 2.63311 R2 2.65404 -0.00304 -0.00442 0.00000 -0.00505 2.64899 R3 2.05826 0.00013 -0.00038 0.00000 -0.00038 2.05788 R4 2.66597 0.00418 -0.00184 0.00000 -0.00165 2.66431 R5 2.05809 -0.00043 -0.00025 0.00000 -0.00025 2.05783 R6 2.64533 0.01405 0.00488 0.00000 0.00658 2.65191 R7 2.77328 -0.01944 0.02265 0.00000 0.02169 2.79497 R8 2.65213 0.00643 0.00289 0.00000 0.00333 2.65546 R9 2.76512 0.00624 0.04163 0.00000 0.04382 2.80894 R10 2.63134 -0.00136 0.00106 0.00000 0.00087 2.63221 R11 2.06030 -0.00040 -0.00042 0.00000 -0.00042 2.05988 R12 2.05607 -0.00010 0.00023 0.00000 0.00023 2.05630 R13 2.06739 -0.01009 0.01548 0.00000 0.01548 2.08286 R14 4.60765 -0.04493 0.00000 0.00000 0.00000 4.60765 R15 2.06161 -0.00496 0.01702 0.00000 0.01702 2.07864 R16 2.08942 -0.00399 0.00619 0.00000 0.00619 2.09561 R17 3.70394 -0.08017 0.00000 0.00000 0.00000 3.70394 R18 2.07474 -0.00365 0.01305 0.00000 0.01305 2.08779 R19 3.10216 -0.04167 0.04527 0.00000 0.04491 3.14707 R20 2.75887 -0.02137 0.00404 0.00000 0.00404 2.76290 A1 2.09813 0.00057 -0.00285 0.00000 -0.00305 2.09508 A2 2.09316 0.00004 0.00131 0.00000 0.00143 2.09459 A3 2.09177 -0.00057 0.00160 0.00000 0.00172 2.09349 A4 2.10209 0.00383 0.00347 0.00000 0.00411 2.10620 A5 2.09160 -0.00114 -0.00256 0.00000 -0.00285 2.08875 A6 2.08932 -0.00263 -0.00082 0.00000 -0.00111 2.08821 A7 2.07187 -0.00234 0.00448 0.00000 0.00458 2.07645 A8 2.08368 -0.00333 -0.01398 0.00000 -0.01650 2.06718 A9 2.12495 0.00622 0.01081 0.00000 0.01358 2.13853 A10 2.11007 -0.00700 -0.01248 0.00000 -0.01396 2.09611 A11 2.13065 0.02256 0.01540 0.00000 0.02142 2.15206 A12 2.04242 -0.01556 -0.00308 0.00000 -0.00758 2.03484 A13 2.09160 0.00434 0.00905 0.00000 0.01019 2.10179 A14 2.09961 -0.00201 -0.00580 0.00000 -0.00635 2.09326 A15 2.09170 -0.00223 -0.00309 0.00000 -0.00364 2.08806 A16 2.09168 0.00088 -0.00118 0.00000 -0.00114 2.09055 A17 2.09679 -0.00072 -0.00018 0.00000 -0.00020 2.09660 A18 2.09469 -0.00015 0.00136 0.00000 0.00134 2.09603 A19 1.97705 0.01613 -0.03332 0.00000 -0.03209 1.94495 A20 2.02394 -0.00124 -0.04589 0.00000 -0.04470 1.97924 A21 1.88710 0.00072 -0.01762 0.00000 -0.01545 1.87165 A22 2.02637 -0.00865 -0.05118 0.00000 -0.05114 1.97522 A23 2.18272 0.00048 0.10545 0.00000 0.11334 2.29606 A24 2.00982 0.01466 -0.03039 0.00000 -0.03018 1.97965 A25 1.51387 0.01257 -0.00528 0.00000 -0.00996 1.50391 A26 1.93517 0.00181 -0.01374 0.00000 -0.01124 1.92392 A27 1.72642 -0.02341 -0.00368 0.00000 -0.00493 1.72149 A28 1.91632 0.01409 0.00003 0.00000 0.00003 1.91635 A29 1.86812 0.01678 -0.03228 0.00000 -0.02664 1.84148 D1 0.01161 -0.00144 -0.00595 0.00000 -0.00585 0.00576 D2 -3.11002 -0.00526 -0.01803 0.00000 -0.01778 -3.12781 D3 3.13640 0.00126 0.00398 0.00000 0.00393 3.14033 D4 0.01477 -0.00255 -0.00810 0.00000 -0.00801 0.00676 D5 -0.01843 0.00254 0.00870 0.00000 0.00856 -0.00987 D6 3.12989 0.00117 0.00656 0.00000 0.00642 3.13631 D7 3.13995 -0.00017 -0.00122 0.00000 -0.00120 3.13875 D8 0.00509 -0.00154 -0.00336 0.00000 -0.00335 0.00175 D9 0.02046 -0.00337 -0.01083 0.00000 -0.01062 0.00984 D10 -3.04396 -0.01153 -0.04093 0.00000 -0.04052 -3.08448 D11 -3.14107 0.00045 0.00123 0.00000 0.00130 -3.13977 D12 0.07769 -0.00770 -0.02886 0.00000 -0.02860 0.04909 D13 -0.04629 0.00741 0.02517 0.00000 0.02494 -0.02135 D14 3.08474 0.00748 0.01506 0.00000 0.01503 3.09977 D15 3.01622 0.01532 0.05571 0.00000 0.05472 3.07094 D16 -0.13593 0.01539 0.04559 0.00000 0.04481 -0.09112 D17 1.44388 0.02097 -0.00932 0.00000 -0.01035 1.43354 D18 -0.75314 0.00633 0.07211 0.00000 0.07274 -0.68040 D19 -1.61811 0.01297 -0.04027 0.00000 -0.04090 -1.65900 D20 2.46805 -0.00168 0.04116 0.00000 0.04219 2.51024 D21 0.03995 -0.00623 -0.02269 0.00000 -0.02245 0.01751 D22 -3.12734 -0.00186 -0.01038 0.00000 -0.01027 -3.13760 D23 -3.09159 -0.00652 -0.01340 0.00000 -0.01336 -3.10496 D24 0.02430 -0.00215 -0.00109 0.00000 -0.00118 0.02312 D25 -1.96741 0.01179 0.03726 0.00000 0.03390 -1.93351 D26 -0.12692 0.02237 0.05087 0.00000 0.05035 -0.07657 D27 2.01282 0.00242 0.12737 0.00000 0.12828 2.14109 D28 1.16401 0.01190 0.02735 0.00000 0.02427 1.18828 D29 3.00450 0.02248 0.04097 0.00000 0.04072 3.04522 D30 -1.13895 0.00252 0.11746 0.00000 0.11864 -1.02030 D31 -0.00707 0.00110 0.00549 0.00000 0.00534 -0.00173 D32 3.12780 0.00246 0.00762 0.00000 0.00748 3.13528 D33 -3.12308 -0.00325 -0.00677 0.00000 -0.00676 -3.12985 D34 0.01179 -0.00188 -0.00463 0.00000 -0.00462 0.00716 D35 -0.65397 0.02222 0.17365 0.00000 0.17170 -0.48227 D36 1.43857 0.02118 0.13898 0.00000 0.13657 1.57514 D37 -2.91373 0.02489 0.12438 0.00000 0.12383 -2.78990 D38 -1.50443 0.04485 0.20834 0.00000 0.20834 -1.29609 Item Value Threshold Converged? Maximum Force 0.044849 0.000450 NO RMS Force 0.011964 0.000300 NO Maximum Displacement 0.515444 0.001800 NO RMS Displacement 0.130261 0.001200 NO Predicted change in Energy=-5.533584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207657 -0.976206 -0.104994 2 6 0 1.976889 -1.557648 0.192750 3 6 0 0.822038 -0.762148 0.338687 4 6 0 0.927261 0.626737 0.167610 5 6 0 2.173647 1.209047 -0.118838 6 6 0 3.308945 0.413748 -0.255881 7 1 0 -0.497758 -1.579577 1.816517 8 1 0 4.092977 -1.600838 -0.214176 9 1 0 1.907428 -2.636743 0.321432 10 6 0 -0.443393 -1.422034 0.726985 11 6 0 -0.235360 1.549397 0.248107 12 1 0 2.252988 2.288554 -0.247520 13 1 0 4.270339 0.869771 -0.483543 14 1 0 -0.505757 1.996986 -0.729809 15 16 0 -2.414862 -0.303772 -0.171867 16 8 0 -2.152349 1.208762 0.473696 17 1 0 -0.590178 -2.401440 0.248290 18 1 0 -0.116577 2.340157 1.010468 19 8 0 -2.366703 -0.234413 -1.631492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393383 0.000000 3 C 2.435950 1.409893 0.000000 4 C 2.800704 2.423610 1.403332 0.000000 5 C 2.417581 2.791129 2.433473 1.405210 0.000000 6 C 1.401784 2.421166 2.814419 2.428400 1.392904 7 H 4.217388 2.959895 2.143369 3.101193 4.319541 8 H 1.088981 2.155292 3.421711 3.889680 3.404170 9 H 2.151702 1.088959 2.166212 3.410966 3.880054 10 C 3.771090 2.482250 1.479033 2.527659 3.806167 11 C 4.284591 3.814556 2.543529 1.486429 2.460448 12 H 3.404462 3.881151 3.420240 2.165992 1.090041 13 H 2.163382 3.407293 3.902564 3.414562 2.155048 14 H 4.797885 4.432840 3.243076 2.176347 2.858906 15 S 5.662981 4.581771 3.308820 3.485811 4.831754 16 O 5.817098 4.978209 3.570671 3.149038 4.366388 17 H 4.071811 2.702758 2.165594 3.388065 4.561702 18 H 4.826287 4.499349 3.310073 2.176193 2.792824 19 O 5.827001 4.893424 3.785258 3.850786 4.998648 6 7 8 9 10 6 C 0.000000 7 H 4.770657 0.000000 8 H 2.162176 5.019862 0.000000 9 H 3.406324 3.022879 2.477217 0.000000 10 C 4.291406 1.102204 4.636422 2.677004 0.000000 11 C 3.755769 3.509878 5.373285 4.703264 3.016953 12 H 2.151746 5.175838 4.302795 4.970078 4.689200 13 H 1.088147 5.833038 2.491571 4.304298 5.379314 14 H 4.157307 4.390403 5.861619 5.329166 3.716966 15 S 5.769216 3.042471 6.635973 4.936424 2.438264 16 O 5.566872 3.509369 6.882668 5.594004 3.147344 17 H 4.835559 1.772945 4.773549 2.509731 1.099968 18 H 4.129030 4.019867 5.895044 5.416724 3.786984 19 O 5.875832 4.146225 6.753027 5.277622 3.266799 11 12 13 14 15 11 C 0.000000 12 H 2.642702 0.000000 13 H 4.615033 2.477570 0.000000 14 H 1.108951 2.815722 4.913487 0.000000 15 S 2.891512 5.339916 6.794575 3.041293 0.000000 16 O 1.960043 4.592722 6.502472 2.186547 1.665360 17 H 3.966738 5.506856 5.904322 4.506656 2.811799 18 H 1.104809 2.683289 4.862009 1.815983 3.697349 19 O 3.355219 5.442636 6.825491 3.042251 1.462065 16 17 18 19 16 O 0.000000 17 H 3.940145 0.000000 18 H 2.390093 4.825759 0.000000 19 O 2.561351 3.374259 4.321045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.177250 -0.740805 0.257839 2 6 0 -2.001364 -1.404917 -0.085325 3 6 0 -0.809928 -0.686508 -0.313729 4 6 0 -0.821850 0.710251 -0.178583 5 6 0 -2.013850 1.375898 0.154079 6 6 0 -3.186255 0.656244 0.372596 7 1 0 0.377907 -1.622672 -1.832503 8 1 0 -4.091653 -1.306378 0.430683 9 1 0 -2.004129 -2.489258 -0.185467 10 6 0 0.390973 -1.433416 -0.746748 11 6 0 0.388480 1.556777 -0.345817 12 1 0 -2.020907 2.461260 0.254716 13 1 0 -4.104928 1.176710 0.635691 14 1 0 0.736863 2.012389 0.603298 15 16 0 2.471248 -0.415968 0.016394 16 8 0 2.266739 1.092375 -0.659256 17 1 0 0.503489 -2.407074 -0.247487 18 1 0 0.277446 2.333009 -1.124109 19 8 0 2.504786 -0.305330 1.473881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0780109 0.6020361 0.5248462 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 330.8019949913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.028474 -0.009900 -0.003594 Ang= 3.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999352 -0.034089 0.011214 0.002786 Ang= -4.13 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) = 0.747179448838E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0022 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 -0.001865348 -0.000866606 0.000758094 2 6 0.004614819 0.000286372 -0.001629590 3 6 -0.019525224 -0.005725381 0.005010376 4 6 -0.026606057 -0.009979679 0.007548623 5 6 0.000351408 0.003521697 -0.002555112 6 6 -0.001029674 0.000581197 -0.000065953 7 1 -0.011704252 0.010935407 -0.010625090 8 1 0.000292100 -0.000037976 -0.000185363 9 1 -0.000507857 0.000024442 -0.000142138 10 6 -0.020718856 0.011064825 -0.023400075 11 6 -0.047192442 0.024852526 -0.009949695 12 1 0.000451911 0.000078105 0.000161490 13 1 -0.000027571 0.000066163 0.000240830 14 1 -0.002288099 -0.004259375 0.003538459 15 16 0.044632140 0.011640639 0.029074530 16 8 0.091475670 -0.034409415 -0.016481861 17 1 -0.003779028 0.010051354 0.000971444 18 1 -0.014065488 -0.011338955 0.003543686 19 8 0.007491849 -0.006485342 0.014187345 ------------------------------------------------------------------- Cartesian Forces: Max 0.091475670 RMS 0.018426230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086730028 RMS 0.014630540 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.00875 0.01376 0.01509 0.01698 Eigenvalues --- 0.01868 0.02054 0.02069 0.02084 0.02127 Eigenvalues --- 0.02129 0.02149 0.03412 0.04391 0.05938 Eigenvalues --- 0.09488 0.12774 0.15103 0.15905 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.17736 0.18774 Eigenvalues --- 0.22000 0.22632 0.24439 0.24807 0.24997 Eigenvalues --- 0.25382 0.29875 0.32409 0.32430 0.32676 Eigenvalues --- 0.32733 0.33491 0.34832 0.34948 0.34952 Eigenvalues --- 0.35015 0.36770 0.41175 0.41703 0.44481 Eigenvalues --- 0.45335 0.45827 0.46533 0.901301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.56626787D-02 EMin= 4.91469261D-03 Quartic linear search produced a step of -0.00864. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.345 Iteration 1 RMS(Cart)= 0.03438228 RMS(Int)= 0.00144152 Iteration 2 RMS(Cart)= 0.00210262 RMS(Int)= 0.00059218 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00059216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059216 Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63311 -0.00190 0.00001 -0.00183 -0.00185 2.63126 R2 2.64899 -0.00007 0.00004 0.00092 0.00093 2.64991 R3 2.05788 0.00028 0.00000 0.00046 0.00046 2.05834 R4 2.66431 0.00259 0.00001 0.00329 0.00331 2.66763 R5 2.05783 -0.00001 0.00000 0.00016 0.00016 2.05799 R6 2.65191 0.00485 -0.00006 0.00414 0.00418 2.65609 R7 2.79497 -0.01860 -0.00019 -0.03148 -0.03173 2.76324 R8 2.65546 0.00202 -0.00003 0.00068 0.00068 2.65614 R9 2.80894 -0.01262 -0.00038 -0.02912 -0.02938 2.77957 R10 2.63221 -0.00130 -0.00001 -0.00198 -0.00200 2.63021 R11 2.05988 0.00009 0.00000 0.00034 0.00034 2.06022 R12 2.05630 -0.00005 0.00000 -0.00016 -0.00016 2.05614 R13 2.08286 -0.01149 -0.00013 -0.01899 -0.01912 2.06374 R14 4.60765 -0.06812 0.00000 0.00000 0.00000 4.60765 R15 2.07864 -0.00887 -0.00015 -0.01748 -0.01763 2.06101 R16 2.09561 -0.00428 -0.00005 -0.00730 -0.00735 2.08826 R17 3.70394 -0.08673 0.00000 0.00000 0.00000 3.70394 R18 2.08779 -0.00718 -0.00011 -0.01386 -0.01397 2.07382 R19 3.14707 -0.03963 -0.00039 -0.05774 -0.05814 3.08893 R20 2.76290 -0.01422 -0.00003 -0.00735 -0.00738 2.75552 A1 2.09508 0.00053 0.00003 0.00030 0.00031 2.09539 A2 2.09459 -0.00010 -0.00001 0.00019 0.00018 2.09477 A3 2.09349 -0.00043 -0.00001 -0.00048 -0.00049 2.09300 A4 2.10620 0.00111 -0.00004 0.00164 0.00164 2.10784 A5 2.08875 -0.00005 0.00002 0.00039 0.00040 2.08915 A6 2.08821 -0.00105 0.00001 -0.00202 -0.00203 2.08618 A7 2.07645 -0.00196 -0.00004 -0.00377 -0.00381 2.07264 A8 2.06718 -0.00045 0.00014 -0.00238 -0.00240 2.06479 A9 2.13853 0.00253 -0.00012 0.00621 0.00624 2.14477 A10 2.09611 -0.00065 0.00012 0.00159 0.00162 2.09773 A11 2.15206 0.01184 -0.00018 0.02544 0.02559 2.17765 A12 2.03484 -0.01118 0.00007 -0.02690 -0.02710 2.00774 A13 2.10179 0.00038 -0.00009 -0.00029 -0.00032 2.10147 A14 2.09326 0.00023 0.00005 0.00152 0.00155 2.09480 A15 2.08806 -0.00059 0.00003 -0.00120 -0.00120 2.08686 A16 2.09055 0.00064 0.00001 0.00056 0.00057 2.09111 A17 2.09660 -0.00025 0.00000 0.00025 0.00025 2.09685 A18 2.09603 -0.00039 -0.00001 -0.00080 -0.00082 2.09522 A19 1.94495 0.01534 0.00028 0.04741 0.04586 1.99082 A20 1.97924 0.00639 0.00039 0.03890 0.03749 2.01672 A21 1.87165 0.00122 0.00013 0.02096 0.01826 1.88991 A22 1.97522 0.00300 0.00044 0.03320 0.03322 2.00845 A23 2.29606 -0.02078 -0.00098 -0.05420 -0.05479 2.24127 A24 1.97965 0.01566 0.00026 0.02716 0.02521 2.00485 A25 1.50391 0.00835 0.00009 0.00514 0.00598 1.50989 A26 1.92392 0.00080 0.00010 0.01493 0.01380 1.93772 A27 1.72149 -0.00856 0.00004 -0.02769 -0.02849 1.69300 A28 1.91635 0.01183 0.00000 0.01382 0.01382 1.93017 A29 1.84148 0.02542 0.00023 0.06639 0.06694 1.90842 D1 0.00576 -0.00047 0.00005 0.00042 0.00047 0.00623 D2 -3.12781 -0.00185 0.00015 -0.00132 -0.00115 -3.12895 D3 3.14033 0.00048 -0.00003 0.00079 0.00075 3.14107 D4 0.00676 -0.00090 0.00007 -0.00095 -0.00087 0.00589 D5 -0.00987 0.00089 -0.00007 0.00063 0.00054 -0.00932 D6 3.13631 0.00035 -0.00006 -0.00112 -0.00118 3.13514 D7 3.13875 -0.00006 0.00001 0.00025 0.00026 3.13901 D8 0.00175 -0.00060 0.00003 -0.00150 -0.00146 0.00028 D9 0.00984 -0.00119 0.00009 -0.00129 -0.00117 0.00868 D10 -3.08448 -0.00390 0.00035 -0.00260 -0.00219 -3.08667 D11 -3.13977 0.00019 -0.00001 0.00047 0.00046 -3.13931 D12 0.04909 -0.00252 0.00025 -0.00085 -0.00056 0.04853 D13 -0.02135 0.00243 -0.00022 0.00106 0.00082 -0.02053 D14 3.09977 0.00277 -0.00013 0.00880 0.00877 3.10854 D15 3.07094 0.00516 -0.00047 0.00217 0.00163 3.07257 D16 -0.09112 0.00550 -0.00039 0.00991 0.00958 -0.08154 D17 1.43354 0.01416 0.00009 0.06755 0.06861 1.50215 D18 -0.68040 -0.00342 -0.00063 -0.02304 -0.02467 -0.70508 D19 -1.65900 0.01149 0.00035 0.06648 0.06784 -1.59116 D20 2.51024 -0.00610 -0.00036 -0.02410 -0.02544 2.48480 D21 0.01751 -0.00200 0.00019 0.00002 0.00021 0.01772 D22 -3.13760 -0.00045 0.00009 0.00244 0.00251 -3.13509 D23 -3.10496 -0.00258 0.00012 -0.00779 -0.00756 -3.11252 D24 0.02312 -0.00102 0.00001 -0.00536 -0.00527 0.01785 D25 -1.93351 0.00864 -0.00029 0.01805 0.01845 -1.91506 D26 -0.07657 0.00972 -0.00043 0.02236 0.02163 -0.05494 D27 2.14109 -0.00840 -0.00111 -0.05425 -0.05590 2.08519 D28 1.18828 0.00908 -0.00021 0.02582 0.02631 1.21459 D29 3.04522 0.01016 -0.00035 0.03013 0.02948 3.07470 D30 -1.02030 -0.00796 -0.00102 -0.04648 -0.04804 -1.06835 D31 -0.00173 0.00032 -0.00005 -0.00085 -0.00088 -0.00261 D32 3.13528 0.00086 -0.00006 0.00091 0.00084 3.13612 D33 -3.12985 -0.00123 0.00006 -0.00329 -0.00318 -3.13303 D34 0.00716 -0.00069 0.00004 -0.00153 -0.00146 0.00570 D35 -0.48227 0.00371 -0.00148 -0.01638 -0.01711 -0.49938 D36 1.57514 0.00779 -0.00118 0.01352 0.01244 1.58758 D37 -2.78990 0.00988 -0.00107 0.02978 0.02760 -2.76230 D38 -1.29609 0.02308 -0.00180 0.09782 0.09602 -1.20008 Item Value Threshold Converged? Maximum Force 0.039667 0.000450 NO RMS Force 0.008716 0.000300 NO Maximum Displacement 0.137594 0.001800 NO RMS Displacement 0.035328 0.001200 NO Predicted change in Energy=-1.418129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.208015 -0.973003 -0.100373 2 6 0 1.977321 -1.556739 0.188469 3 6 0 0.816833 -0.764802 0.325772 4 6 0 0.923432 0.626244 0.154952 5 6 0 2.171251 1.210775 -0.122356 6 6 0 3.307677 0.417570 -0.251189 7 1 0 -0.570570 -1.544288 1.775145 8 1 0 4.095787 -1.595655 -0.203217 9 1 0 1.908768 -2.636103 0.316084 10 6 0 -0.433327 -1.425496 0.698250 11 6 0 -0.203054 1.569174 0.228518 12 1 0 2.251833 2.290690 -0.248339 13 1 0 4.269799 0.875719 -0.470958 14 1 0 -0.497070 2.023651 -0.734893 15 16 0 -2.439332 -0.305628 -0.118435 16 8 0 -2.105758 1.175717 0.486738 17 1 0 -0.616159 -2.389297 0.221645 18 1 0 -0.116383 2.331432 1.013231 19 8 0 -2.331829 -0.301621 -1.572621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392403 0.000000 3 C 2.437765 1.411647 0.000000 4 C 2.800376 2.424298 1.405544 0.000000 5 C 2.417489 2.791658 2.436837 1.405571 0.000000 6 C 1.402273 2.420959 2.816948 2.427576 1.391847 7 H 4.256952 3.001573 2.152479 3.093263 4.325328 8 H 1.089225 2.154723 3.423694 3.889596 3.403884 9 H 2.151135 1.089042 2.166606 3.411709 3.880670 10 C 3.755253 2.467453 1.462244 2.519049 3.795675 11 C 4.266876 3.811426 2.548936 1.470884 2.426703 12 H 3.404096 3.881864 3.424159 2.167412 1.090221 13 H 2.163907 3.406927 3.905006 3.413529 2.153530 14 H 4.807308 4.449090 3.259881 2.182291 2.855854 15 S 5.686673 4.600684 3.318248 3.500187 4.853552 16 O 5.761761 4.922074 3.511846 3.096449 4.320305 17 H 4.090708 2.724039 2.168707 3.386484 4.566017 18 H 4.817783 4.492405 3.306079 2.173827 2.789032 19 O 5.771320 4.821362 3.705739 3.800284 4.966723 6 7 8 9 10 6 C 0.000000 7 H 4.795385 0.000000 8 H 2.162520 5.068672 0.000000 9 H 3.406415 3.077017 2.476945 0.000000 10 C 4.277083 1.092085 4.621090 2.664025 0.000000 11 C 3.725795 3.495821 5.355611 4.706571 3.040020 12 H 2.150208 5.173732 4.301846 4.970871 4.681470 13 H 1.088062 5.859231 2.491919 4.304277 5.364890 14 H 4.158073 4.363013 5.871660 5.348450 3.735583 15 S 5.793855 2.934654 6.661767 4.952362 2.438264 16 O 5.515851 3.378642 6.827569 5.538548 3.099689 17 H 4.847531 1.769033 4.797166 2.538717 1.090638 18 H 4.121385 3.975928 5.885927 5.409589 3.783408 19 O 5.836732 3.981682 6.698062 5.196121 3.166111 11 12 13 14 15 11 C 0.000000 12 H 2.602778 0.000000 13 H 4.580018 2.474649 0.000000 14 H 1.105059 2.804374 4.910240 0.000000 15 S 2.938741 5.363280 6.821459 3.094826 0.000000 16 O 1.960043 4.557643 6.454062 2.190720 1.634591 17 H 3.979974 5.508951 5.917146 4.516996 2.789496 18 H 1.097417 2.683592 4.853917 1.815376 3.691998 19 O 3.357924 5.429895 6.795681 3.078152 1.458160 16 17 18 19 16 O 0.000000 17 H 3.872790 0.000000 18 H 2.360188 4.812657 0.000000 19 O 2.544523 3.243656 4.304393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167518 -0.763639 0.229476 2 6 0 -1.981729 -1.416141 -0.097529 3 6 0 -0.789619 -0.688300 -0.302145 4 6 0 -0.817991 0.709680 -0.159316 5 6 0 -2.021327 1.363619 0.156874 6 6 0 -3.189862 0.633089 0.352042 7 1 0 0.492195 -1.568743 -1.790412 8 1 0 -4.080429 -1.337278 0.384207 9 1 0 -1.973630 -2.500050 -0.202832 10 6 0 0.408055 -1.420404 -0.711726 11 6 0 0.350621 1.591377 -0.302337 12 1 0 -2.041472 2.448665 0.261043 13 1 0 -4.117049 1.144868 0.601611 14 1 0 0.708878 2.050204 0.636963 15 16 0 2.501863 -0.388784 -0.006842 16 8 0 2.217903 1.094770 -0.631598 17 1 0 0.562283 -2.382133 -0.221029 18 1 0 0.268734 2.340430 -1.100170 19 8 0 2.457959 -0.348657 1.450105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1014496 0.6073041 0.5266452 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 331.7251132128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006051 0.001334 -0.003691 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) = 0.616026548618E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0018 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 -0.001737604 -0.000937117 0.000643497 2 6 0.004853063 0.000489969 -0.002125158 3 6 -0.012895876 -0.002188663 0.003242605 4 6 -0.018668713 -0.011170054 0.006136210 5 6 0.003210329 0.002292752 -0.003131355 6 6 -0.000267113 0.000687655 -0.000130397 7 1 -0.006531136 0.008309397 -0.006668932 8 1 0.000230055 0.000048053 -0.000136648 9 1 -0.000573599 0.000056064 -0.000074491 10 6 -0.037152391 0.013213015 -0.017330519 11 6 -0.056735323 0.018196021 -0.005487353 12 1 0.000466478 0.000012211 0.000057807 13 1 0.000085617 -0.000069339 0.000214394 14 1 -0.001393919 -0.004031477 0.002001157 15 16 0.054217993 0.005346266 0.023587104 16 8 0.083220691 -0.022246260 -0.013462513 17 1 -0.001169681 0.006052764 -0.000718026 18 1 -0.011884956 -0.008461931 0.004754116 19 8 0.002726086 -0.005599324 0.008628503 ------------------------------------------------------------------- Cartesian Forces: Max 0.083220691 RMS 0.017710667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084833424 RMS 0.013058234 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.31D-02 DEPred=-1.42D-02 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.5227D-01 6.7824D-01 Trust test= 9.25D-01 RLast= 2.26D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Linear search step of 0.266 exceeds DXMaxT= 0.252 but not scaled. Quartic linear search produced a step of 1.77960. Iteration 1 RMS(Cart)= 0.06376479 RMS(Int)= 0.00511896 Iteration 2 RMS(Cart)= 0.00663881 RMS(Int)= 0.00284321 Iteration 3 RMS(Cart)= 0.00005112 RMS(Int)= 0.00284288 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00284288 Iteration 1 RMS(Cart)= 0.00007296 RMS(Int)= 0.00000958 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63126 -0.00186 -0.00330 0.00000 -0.00338 2.62788 R2 2.64991 -0.00061 0.00165 0.00000 0.00153 2.65144 R3 2.05834 0.00017 0.00082 0.00000 0.00082 2.05916 R4 2.66763 0.00318 0.00590 0.00000 0.00593 2.67356 R5 2.05799 -0.00003 0.00028 0.00000 0.00028 2.05827 R6 2.65609 0.00608 0.00744 0.00000 0.00774 2.66383 R7 2.76324 -0.00783 -0.05646 0.00000 -0.05665 2.70659 R8 2.65614 0.00497 0.00121 0.00000 0.00129 2.65744 R9 2.77957 -0.00285 -0.05228 0.00000 -0.05189 2.72767 R10 2.63021 -0.00106 -0.00356 0.00000 -0.00359 2.62662 R11 2.06022 0.00004 0.00061 0.00000 0.00061 2.06082 R12 2.05614 0.00000 -0.00029 0.00000 -0.00029 2.05585 R13 2.06374 -0.00666 -0.03403 0.00000 -0.03403 2.02971 R14 4.60765 -0.06680 0.00000 0.00000 0.00000 4.60765 R15 2.06101 -0.00484 -0.03138 0.00000 -0.03138 2.02963 R16 2.08826 -0.00303 -0.01309 0.00000 -0.01309 2.07517 R17 3.70394 -0.08483 0.00000 0.00000 0.00000 3.70394 R18 2.07382 -0.00342 -0.02486 0.00000 -0.02486 2.04896 R19 3.08893 -0.03162 -0.10347 0.00000 -0.10351 2.98542 R20 2.75552 -0.00842 -0.01313 0.00000 -0.01313 2.74239 A1 2.09539 0.00065 0.00055 0.00000 0.00050 2.09589 A2 2.09477 -0.00013 0.00032 0.00000 0.00034 2.09512 A3 2.09300 -0.00052 -0.00087 0.00000 -0.00084 2.09216 A4 2.10784 0.00235 0.00292 0.00000 0.00303 2.11087 A5 2.08915 -0.00060 0.00071 0.00000 0.00065 2.08980 A6 2.08618 -0.00175 -0.00361 0.00000 -0.00367 2.08251 A7 2.07264 -0.00269 -0.00678 0.00000 -0.00675 2.06589 A8 2.06479 -0.00326 -0.00426 0.00000 -0.00474 2.06004 A9 2.14477 0.00600 0.01110 0.00000 0.01155 2.15632 A10 2.09773 -0.00170 0.00288 0.00000 0.00259 2.10032 A11 2.17765 0.00965 0.04554 0.00000 0.04654 2.22419 A12 2.00774 -0.00794 -0.04823 0.00000 -0.04907 1.95867 A13 2.10147 0.00120 -0.00057 0.00000 -0.00037 2.10110 A14 2.09480 -0.00014 0.00275 0.00000 0.00265 2.09745 A15 2.08686 -0.00105 -0.00214 0.00000 -0.00225 2.08461 A16 2.09111 0.00020 0.00101 0.00000 0.00101 2.09212 A17 2.09685 -0.00021 0.00045 0.00000 0.00045 2.09730 A18 2.09522 0.00000 -0.00145 0.00000 -0.00145 2.09377 A19 1.99082 0.00777 0.08162 0.00000 0.07156 2.06237 A20 2.01672 0.00170 0.06671 0.00000 0.05669 2.07342 A21 1.88991 0.00207 0.03250 0.00000 0.01939 1.90930 A22 2.00845 0.00279 0.05912 0.00000 0.05649 2.06494 A23 2.24127 -0.01896 -0.09751 0.00000 -0.09578 2.14549 A24 2.00485 0.01155 0.04486 0.00000 0.03388 2.03874 A25 1.50989 0.00686 0.01065 0.00000 0.01455 1.52444 A26 1.93772 0.00081 0.02455 0.00000 0.01871 1.95643 A27 1.69300 -0.00548 -0.05070 0.00000 -0.05435 1.63865 A28 1.93017 0.01261 0.02459 0.00000 0.02459 1.95475 A29 1.90842 0.01262 0.11912 0.00000 0.12007 2.02849 D1 0.00623 -0.00026 0.00083 0.00000 0.00079 0.00702 D2 -3.12895 -0.00087 -0.00204 0.00000 -0.00198 -3.13093 D3 3.14107 0.00018 0.00133 0.00000 0.00128 -3.14083 D4 0.00589 -0.00043 -0.00154 0.00000 -0.00148 0.00441 D5 -0.00932 0.00038 0.00096 0.00000 0.00091 -0.00842 D6 3.13514 0.00011 -0.00209 0.00000 -0.00205 3.13309 D7 3.13901 -0.00007 0.00046 0.00000 0.00041 3.13942 D8 0.00028 -0.00034 -0.00260 0.00000 -0.00254 -0.00226 D9 0.00868 -0.00046 -0.00207 0.00000 -0.00196 0.00672 D10 -3.08667 -0.00177 -0.00389 0.00000 -0.00364 -3.09031 D11 -3.13931 0.00016 0.00081 0.00000 0.00081 -3.13850 D12 0.04853 -0.00115 -0.00100 0.00000 -0.00087 0.04765 D13 -0.02053 0.00109 0.00146 0.00000 0.00139 -0.01914 D14 3.10854 0.00135 0.01560 0.00000 0.01610 3.12464 D15 3.07257 0.00219 0.00290 0.00000 0.00268 3.07525 D16 -0.08154 0.00244 0.01704 0.00000 0.01739 -0.06416 D17 1.50215 0.00935 0.12209 0.00000 0.12573 1.62788 D18 -0.70508 -0.00234 -0.04391 0.00000 -0.04767 -0.75275 D19 -1.59116 0.00825 0.12073 0.00000 0.12450 -1.46666 D20 2.48480 -0.00344 -0.04527 0.00000 -0.04891 2.43589 D21 0.01772 -0.00095 0.00038 0.00000 0.00034 0.01807 D22 -3.13509 -0.00015 0.00447 0.00000 0.00432 -3.13077 D23 -3.11252 -0.00129 -0.01346 0.00000 -0.01288 -3.12540 D24 0.01785 -0.00050 -0.00937 0.00000 -0.00890 0.00895 D25 -1.91506 0.00612 0.03284 0.00000 0.03600 -1.87906 D26 -0.05494 0.00515 0.03849 0.00000 0.03691 -0.01803 D27 2.08519 -0.00969 -0.09948 0.00000 -0.10141 1.98378 D28 1.21459 0.00639 0.04682 0.00000 0.04998 1.26457 D29 3.07470 0.00543 0.05247 0.00000 0.05090 3.12560 D30 -1.06835 -0.00942 -0.08550 0.00000 -0.08743 -1.15577 D31 -0.00261 0.00021 -0.00156 0.00000 -0.00147 -0.00407 D32 3.13612 0.00048 0.00150 0.00000 0.00149 3.13761 D33 -3.13303 -0.00059 -0.00567 0.00000 -0.00545 -3.13848 D34 0.00570 -0.00032 -0.00261 0.00000 -0.00249 0.00320 D35 -0.49938 0.00008 -0.03046 0.00000 -0.02638 -0.52576 D36 1.58758 0.00261 0.02214 0.00000 0.02269 1.61027 D37 -2.76230 0.00427 0.04911 0.00000 0.04379 -2.71851 D38 -1.20008 0.01193 0.17087 0.00000 0.17087 -1.02920 Item Value Threshold Converged? Maximum Force 0.031659 0.000450 NO RMS Force 0.006110 0.000300 NO Maximum Displacement 0.260896 0.001800 NO RMS Displacement 0.067267 0.001200 NO Predicted change in Energy=-1.027882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.206496 -0.967098 -0.088857 2 6 0 1.975389 -1.554709 0.181138 3 6 0 0.804862 -0.769075 0.300575 4 6 0 0.914412 0.626025 0.130937 5 6 0 2.165450 1.214155 -0.127055 6 6 0 3.303850 0.424540 -0.238876 7 1 0 -0.693245 -1.483715 1.679802 8 1 0 4.098594 -1.586354 -0.178525 9 1 0 1.908032 -2.634572 0.306407 10 6 0 -0.418179 -1.431188 0.642874 11 6 0 -0.146293 1.603163 0.190714 12 1 0 2.248688 2.294787 -0.247821 13 1 0 4.267637 0.886378 -0.442263 14 1 0 -0.477361 2.070456 -0.746266 15 16 0 -2.474582 -0.297258 -0.013284 16 8 0 -2.020203 1.123481 0.507159 17 1 0 -0.653637 -2.363154 0.163761 18 1 0 -0.112480 2.312159 1.010350 19 8 0 -2.280196 -0.439682 -1.444347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390615 0.000000 3 C 2.441049 1.414786 0.000000 4 C 2.800000 2.425653 1.409639 0.000000 5 C 2.417250 2.792438 2.442799 1.406255 0.000000 6 C 1.403081 2.420463 2.821465 2.426267 1.389946 7 H 4.313123 3.061476 2.158078 3.071570 4.326126 8 H 1.089659 2.153685 3.427267 3.889654 3.403313 9 H 2.150050 1.089190 2.167279 3.413146 3.881604 10 C 3.726806 2.440825 1.432268 2.503997 3.777005 11 C 4.233863 3.804442 2.558178 1.443422 2.365684 12 H 3.403316 3.882952 3.431126 2.169912 1.090541 13 H 2.164783 3.406161 3.909366 3.411812 2.150810 14 H 4.819722 4.474134 3.286777 2.189268 2.846247 15 S 5.720931 4.628307 3.328043 3.515470 4.881312 16 O 5.660754 4.821176 3.406674 3.000161 4.234399 17 H 4.112593 2.750575 2.164954 3.375655 4.563876 18 H 4.793473 4.472075 3.292309 2.161232 2.772773 19 O 5.676206 4.689935 3.559612 3.717898 4.922825 6 7 8 9 10 6 C 0.000000 7 H 4.826958 0.000000 8 H 2.163089 5.140587 0.000000 9 H 3.406436 3.158690 2.476386 0.000000 10 C 4.251436 1.074076 4.593475 2.640568 0.000000 11 C 3.671129 3.470642 5.322445 4.710842 3.079879 12 H 2.147388 5.162148 4.300025 4.972103 4.667805 13 H 1.087909 5.893288 2.492495 4.304107 5.339055 14 H 4.155001 4.308659 5.885062 5.379174 3.767589 15 S 5.827706 2.728990 6.700427 4.977202 2.438264 16 O 5.421312 3.151726 6.727038 5.440063 3.018481 17 H 4.857474 1.753101 4.827451 2.579954 1.074035 18 H 4.098168 3.897963 5.860458 5.389634 3.773743 19 O 5.777682 3.656327 6.603494 5.042216 2.967606 11 12 13 14 15 11 C 0.000000 12 H 2.531124 0.000000 13 H 4.516328 2.469328 0.000000 14 H 1.098134 2.780308 4.899945 0.000000 15 S 3.012331 5.392864 6.858756 3.183115 0.000000 16 O 1.960043 4.490588 6.363533 2.201863 1.579816 17 H 3.998724 5.503572 5.928377 4.529473 2.759550 18 H 1.084261 2.675520 4.829944 1.810320 3.665571 19 O 3.376415 5.424001 6.755496 3.168332 1.451210 16 17 18 19 16 O 0.000000 17 H 3.760591 0.000000 18 H 2.303381 4.782062 0.000000 19 O 2.513852 2.988554 4.277518 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.148362 -0.801806 0.174223 2 6 0 -1.945345 -1.434396 -0.119695 3 6 0 -0.751942 -0.690984 -0.277003 4 6 0 -0.809250 0.708751 -0.120347 5 6 0 -2.032465 1.342424 0.162063 6 6 0 -3.194099 0.593843 0.311003 7 1 0 0.685480 -1.471232 -1.684956 8 1 0 -4.058632 -1.388885 0.292985 9 1 0 -1.918257 -2.517182 -0.234485 10 6 0 0.438636 -1.398497 -0.642163 11 6 0 0.282506 1.647958 -0.217433 12 1 0 -2.075507 2.426481 0.272737 13 1 0 -4.136035 1.090810 0.533103 14 1 0 0.652952 2.113196 0.705726 15 16 0 2.548634 -0.329618 -0.050098 16 8 0 2.130273 1.100519 -0.574979 17 1 0 0.653999 -2.333039 -0.158633 18 1 0 0.252361 2.349178 -1.043874 19 8 0 2.385655 -0.450418 1.386863 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1499285 0.6178685 0.5298858 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 333.5642720552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.012417 0.002125 -0.006376 Ang= -1.62 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) = 0.519720614179E-01 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0015 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 -0.001875520 -0.001626573 0.000519925 2 6 0.006515239 0.000778035 -0.003391420 3 6 0.000053429 0.005246932 0.000030902 4 6 -0.003185575 -0.015629951 0.003604916 5 6 0.009114244 0.000178728 -0.004309795 6 6 0.000993525 0.001463692 -0.000282865 7 1 0.000565567 0.003751452 0.003102594 8 1 0.000118411 0.000217725 -0.000028404 9 1 -0.000702656 0.000136845 0.000056173 10 6 -0.059758547 0.014564903 -0.005299236 11 6 -0.072384404 0.009449643 0.001356893 12 1 0.000663697 -0.000059603 -0.000142646 13 1 0.000237233 -0.000317000 0.000203719 14 1 -0.000140116 -0.003409894 -0.000924514 15 16 0.064914995 -0.007904048 0.010540020 16 8 0.068700824 0.001184362 -0.007161644 17 1 0.001590141 -0.001634456 -0.004229715 18 1 -0.008767311 -0.002690766 0.007999263 19 8 -0.006653173 -0.003700026 -0.001644168 ------------------------------------------------------------------- Cartesian Forces: Max 0.072384404 RMS 0.018272984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079867370 RMS 0.012031393 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00871 0.01333 0.01502 0.01728 Eigenvalues --- 0.01960 0.02056 0.02069 0.02084 0.02126 Eigenvalues --- 0.02130 0.02149 0.03157 0.04573 0.05129 Eigenvalues --- 0.12012 0.12288 0.15182 0.15909 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16625 0.19269 Eigenvalues --- 0.22000 0.22668 0.24414 0.24769 0.25001 Eigenvalues --- 0.26314 0.32019 0.32172 0.32484 0.32537 Eigenvalues --- 0.32725 0.33823 0.34832 0.34948 0.34952 Eigenvalues --- 0.35015 0.37073 0.41186 0.41804 0.44699 Eigenvalues --- 0.45433 0.45883 0.46529 0.897781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.47332246D-02 EMin= 4.94525361D-03 Quartic linear search produced a step of 0.02561. Iteration 1 RMS(Cart)= 0.08577904 RMS(Int)= 0.00590376 Iteration 2 RMS(Cart)= 0.00703836 RMS(Int)= 0.00164739 Iteration 3 RMS(Cart)= 0.00004282 RMS(Int)= 0.00164682 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00164682 Iteration 1 RMS(Cart)= 0.00013044 RMS(Int)= 0.00001708 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00001736 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62788 -0.00211 -0.00009 -0.00678 -0.00674 2.62114 R2 2.65144 -0.00104 0.00004 -0.00306 -0.00285 2.64859 R3 2.05916 -0.00002 0.00002 0.00020 0.00022 2.05938 R4 2.67356 0.00505 0.00015 0.01321 0.01333 2.68689 R5 2.05827 -0.00009 0.00001 -0.00035 -0.00035 2.05793 R6 2.66383 0.00834 0.00020 0.02287 0.02254 2.68637 R7 2.70659 0.01366 -0.00145 0.01198 0.01078 2.71738 R8 2.65744 0.01100 0.00003 0.02468 0.02458 2.68202 R9 2.72767 0.01711 -0.00133 0.03395 0.03193 2.75960 R10 2.62662 -0.00083 -0.00009 -0.00303 -0.00308 2.62354 R11 2.06082 0.00001 0.00002 -0.00002 0.00000 2.06082 R12 2.05585 0.00004 -0.00001 -0.00006 -0.00007 2.05578 R13 2.02971 0.00267 -0.00087 -0.00660 -0.00747 2.02224 R14 4.60765 -0.05960 0.00000 0.00000 0.00000 4.60765 R15 2.02963 0.00296 -0.00080 -0.00294 -0.00375 2.02589 R16 2.07517 -0.00062 -0.00034 -0.00703 -0.00736 2.06781 R17 3.70394 -0.07987 0.00000 0.00000 0.00000 3.70394 R18 2.04896 0.00401 -0.00064 0.00243 0.00179 2.05075 R19 2.98542 -0.01444 -0.00265 -0.07798 -0.08058 2.90484 R20 2.74239 0.00109 -0.00034 -0.00637 -0.00671 2.73568 A1 2.09589 0.00098 0.00001 -0.00037 -0.00033 2.09556 A2 2.09512 -0.00024 0.00001 0.00194 0.00194 2.09706 A3 2.09216 -0.00075 -0.00002 -0.00157 -0.00160 2.09056 A4 2.11087 0.00448 0.00008 0.01783 0.01772 2.12859 A5 2.08980 -0.00151 0.00002 -0.00391 -0.00380 2.08600 A6 2.08251 -0.00297 -0.00009 -0.01392 -0.01392 2.06859 A7 2.06589 -0.00401 -0.00017 -0.01490 -0.01500 2.05089 A8 2.06004 -0.00704 -0.00012 -0.02492 -0.02420 2.03584 A9 2.15632 0.01096 0.00030 0.03980 0.03919 2.19551 A10 2.10032 -0.00357 0.00007 -0.01090 -0.01031 2.09002 A11 2.22419 0.00456 0.00119 0.03321 0.03245 2.25664 A12 1.95867 -0.00099 -0.00126 -0.02231 -0.02214 1.93653 A13 2.10110 0.00255 -0.00001 0.01261 0.01223 2.11332 A14 2.09745 -0.00057 0.00007 -0.00195 -0.00170 2.09574 A15 2.08461 -0.00198 -0.00006 -0.01062 -0.01050 2.07412 A16 2.09212 -0.00047 0.00003 -0.00425 -0.00430 2.08782 A17 2.09730 -0.00017 0.00001 -0.00001 0.00004 2.09734 A18 2.09377 0.00064 -0.00004 0.00426 0.00426 2.09802 A19 2.06237 -0.00249 0.00183 0.02373 0.02412 2.08649 A20 2.07342 -0.00325 0.00145 0.00067 0.00068 2.07409 A21 1.90930 0.00495 0.00050 0.03724 0.03597 1.94528 A22 2.06494 0.00400 0.00145 0.03924 0.03541 2.10035 A23 2.14549 -0.01535 -0.00245 -0.11009 -0.11485 2.03063 A24 2.03874 0.00380 0.00087 0.04227 0.03407 2.07281 A25 1.52444 0.00149 0.00037 -0.00008 0.00355 1.52800 A26 1.95643 0.00116 0.00048 0.05017 0.04447 2.00090 A27 1.63865 0.00191 -0.00139 -0.06678 -0.06892 1.56973 A28 1.95475 0.01589 0.00063 0.06774 0.06837 2.02313 A29 2.02849 -0.00849 0.00307 0.00630 0.00792 2.03641 D1 0.00702 0.00021 0.00002 -0.00284 -0.00287 0.00415 D2 -3.13093 0.00122 -0.00005 -0.00069 -0.00083 -3.13176 D3 -3.14083 -0.00046 0.00003 -0.00287 -0.00283 3.13953 D4 0.00441 0.00056 -0.00004 -0.00072 -0.00079 0.00362 D5 -0.00842 -0.00074 0.00002 -0.00222 -0.00216 -0.01057 D6 3.13309 -0.00046 -0.00005 -0.00342 -0.00343 3.12965 D7 3.13942 -0.00008 0.00001 -0.00220 -0.00221 3.13721 D8 -0.00226 0.00020 -0.00007 -0.00341 -0.00349 -0.00575 D9 0.00672 0.00111 -0.00005 0.00428 0.00418 0.01090 D10 -3.09031 0.00280 -0.00009 0.00364 0.00337 -3.08695 D11 -3.13850 0.00010 0.00002 0.00216 0.00219 -3.13632 D12 0.04765 0.00179 -0.00002 0.00152 0.00137 0.04902 D13 -0.01914 -0.00181 0.00004 -0.00048 -0.00034 -0.01949 D14 3.12464 -0.00182 0.00041 -0.00239 -0.00196 3.12267 D15 3.07525 -0.00413 0.00007 -0.00167 -0.00135 3.07390 D16 -0.06416 -0.00413 0.00045 -0.00359 -0.00297 -0.06713 D17 1.62788 -0.00010 0.00322 0.15941 0.16314 1.79101 D18 -0.75275 -0.00108 -0.00122 0.06032 0.05873 -0.69402 D19 -1.46666 0.00213 0.00319 0.16036 0.16392 -1.30274 D20 2.43589 0.00115 -0.00125 0.06127 0.05951 2.49541 D21 0.01807 0.00138 0.00001 -0.00430 -0.00437 0.01369 D22 -3.13077 0.00056 0.00011 0.00175 0.00184 -3.12893 D23 -3.12540 0.00139 -0.00033 -0.00260 -0.00297 -3.12837 D24 0.00895 0.00057 -0.00023 0.00345 0.00324 0.01219 D25 -1.87906 0.00045 0.00092 -0.01256 -0.00877 -1.88783 D26 -0.01803 -0.00570 0.00095 -0.06304 -0.06225 -0.08028 D27 1.98378 -0.01242 -0.00260 -0.21500 -0.21936 1.76442 D28 1.26457 0.00045 0.00128 -0.01435 -0.01028 1.25429 D29 3.12560 -0.00570 0.00130 -0.06483 -0.06376 3.06184 D30 -1.15577 -0.01241 -0.00224 -0.21679 -0.22087 -1.37665 D31 -0.00407 -0.00007 -0.00004 0.00573 0.00573 0.00165 D32 3.13761 -0.00035 0.00004 0.00694 0.00701 -3.13857 D33 -3.13848 0.00074 -0.00014 -0.00031 -0.00044 -3.13892 D34 0.00320 0.00046 -0.00006 0.00090 0.00083 0.00404 D35 -0.52576 -0.00906 -0.00068 -0.08457 -0.08158 -0.60734 D36 1.61027 -0.00845 0.00058 -0.07501 -0.07280 1.53747 D37 -2.71851 -0.00725 0.00112 -0.02322 -0.02583 -2.74434 D38 -1.02920 -0.01294 0.00438 -0.01083 -0.00646 -1.03566 Item Value Threshold Converged? Maximum Force 0.017296 0.000450 NO RMS Force 0.005595 0.000300 NO Maximum Displacement 0.303620 0.001800 NO RMS Displacement 0.088490 0.001200 NO Predicted change in Energy=-9.040314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.188439 -0.974037 -0.118431 2 6 0 1.963832 -1.548140 0.189224 3 6 0 0.784310 -0.768902 0.341342 4 6 0 0.896415 0.635629 0.152731 5 6 0 2.159661 1.206791 -0.151072 6 6 0 3.291477 0.413883 -0.284164 7 1 0 -0.746714 -1.419744 1.742410 8 1 0 4.074453 -1.599290 -0.226382 9 1 0 1.895769 -2.626489 0.325121 10 6 0 -0.408213 -1.472937 0.728631 11 6 0 -0.138178 1.663794 0.223583 12 1 0 2.253988 2.284938 -0.285159 13 1 0 4.253266 0.867061 -0.514515 14 1 0 -0.492987 2.154646 -0.687753 15 16 0 -2.351221 -0.301420 -0.164342 16 8 0 -1.973683 1.033393 0.497965 17 1 0 -0.601796 -2.436590 0.300616 18 1 0 -0.212841 2.268453 1.121634 19 8 0 -2.218745 -0.352700 -1.605016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387050 0.000000 3 C 2.456280 1.421839 0.000000 4 C 2.813881 2.430958 1.421566 0.000000 5 C 2.411526 2.782767 2.457117 1.419265 0.000000 6 C 1.401573 2.415838 2.841853 2.444661 1.388316 7 H 4.375707 3.126649 2.174999 3.074331 4.350974 8 H 1.089778 2.151758 3.440479 3.903654 3.397968 9 H 2.144373 1.089008 2.164771 3.416115 3.871748 10 C 3.728581 2.433765 1.437973 2.545538 3.814288 11 C 4.259285 3.838769 2.604393 1.460317 2.372611 12 H 3.394394 3.873205 3.446505 2.180590 1.090540 13 H 2.163419 3.401463 3.929698 3.430339 2.151903 14 H 4.864738 4.529423 3.352261 2.223570 2.867577 15 S 5.580534 4.505442 3.210267 3.394958 4.756358 16 O 5.572900 4.718438 3.298381 2.918024 4.187583 17 H 4.084182 2.717388 2.168900 3.421262 4.593897 18 H 4.860062 4.491512 3.290698 2.198940 2.894075 19 O 5.642130 4.705563 3.602759 3.710888 4.869949 6 7 8 9 10 6 C 0.000000 7 H 4.876082 0.000000 8 H 2.160846 5.210761 0.000000 9 H 3.400455 3.232283 2.471024 0.000000 10 C 4.274757 1.070122 4.585009 2.608033 0.000000 11 C 3.685460 3.490754 5.347565 4.749082 3.188585 12 H 2.139446 5.180726 4.290078 4.962145 4.715581 13 H 1.087874 5.943315 2.489555 4.297404 5.361939 14 H 4.185128 4.329703 5.930126 5.439790 3.895213 15 S 5.689118 2.731446 6.555731 4.866461 2.438265 16 O 5.358864 3.011972 6.635936 5.328908 2.964050 17 H 4.860529 1.770238 4.779760 2.504893 1.072053 18 H 4.206654 3.777986 5.929373 5.388982 3.767044 19 O 5.717941 3.809294 6.561932 5.081808 3.158934 11 12 13 14 15 11 C 0.000000 12 H 2.523311 0.000000 13 H 4.523754 2.461725 0.000000 14 H 1.094238 2.779376 4.920854 0.000000 15 S 2.984981 5.283162 6.716191 3.123980 0.000000 16 O 1.960043 4.478041 6.310917 2.203542 1.537176 17 H 4.127230 5.549005 5.928758 4.697675 2.799219 18 H 1.085211 2.839821 4.958527 1.834480 3.581990 19 O 3.426190 5.357658 6.675623 3.179055 1.447661 16 17 18 19 16 O 0.000000 17 H 3.736549 0.000000 18 H 2.239398 4.791950 0.000000 19 O 2.530580 3.254006 4.281205 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.105310 -0.790985 0.237726 2 6 0 -1.918650 -1.421466 -0.106134 3 6 0 -0.717355 -0.694374 -0.329411 4 6 0 -0.766184 0.717864 -0.174329 5 6 0 -1.991700 1.346861 0.167409 6 6 0 -3.146734 0.603715 0.370023 7 1 0 0.724494 -1.441583 -1.776260 8 1 0 -4.009513 -1.377183 0.400219 9 1 0 -1.898748 -2.504782 -0.215533 10 6 0 0.428728 -1.455371 -0.747915 11 6 0 0.303698 1.701489 -0.317017 12 1 0 -2.037908 2.430985 0.276124 13 1 0 -4.079124 1.100881 0.628761 14 1 0 0.716830 2.200666 0.564744 15 16 0 2.453117 -0.340592 0.029419 16 8 0 2.099461 0.991068 -0.652138 17 1 0 0.603017 -2.414847 -0.302576 18 1 0 0.362665 2.279662 -1.233489 19 8 0 2.381722 -0.349910 1.475288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0655535 0.6332832 0.5473543 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 333.8057477404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014268 -0.000272 0.002298 Ang= 1.66 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) = 0.437681491966E-01 A.U. after 19 cycles NFock= 18 Conv=0.91D-08 -V/T= 1.0013 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 -0.002199341 -0.004151143 0.000652981 2 6 0.003233303 0.001269719 -0.004225228 3 6 0.000942548 0.009074572 0.004040888 4 6 -0.001428690 -0.005601576 0.000873340 5 6 0.001037024 -0.003879991 -0.003836694 6 6 -0.000967392 0.004596960 -0.000075259 7 1 -0.000491285 0.004129144 0.002354471 8 1 0.000158477 -0.000027886 0.000110152 9 1 -0.000454351 -0.000443324 0.000288130 10 6 -0.047092075 0.028204499 -0.022901787 11 6 -0.065437606 -0.019170302 0.009489160 12 1 -0.000633329 -0.000156630 -0.000049125 13 1 0.000110467 -0.000078560 0.000263659 14 1 0.005265949 -0.001068342 -0.000706850 15 16 0.041252656 -0.024235114 0.016288778 16 8 0.066274865 0.020360160 -0.005725121 17 1 0.001873134 -0.002453154 -0.001592902 18 1 -0.002966505 -0.002367253 0.003676510 19 8 0.001522152 -0.004001780 0.001074898 ------------------------------------------------------------------- Cartesian Forces: Max 0.066274865 RMS 0.016766295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067102545 RMS 0.009743683 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.20D-03 DEPred=-9.04D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 4.2426D-01 1.4114D+00 Trust test= 9.07D-01 RLast= 4.70D-01 DXMaxT set to 4.24D-01 ITU= 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00880 0.01286 0.01518 0.01764 Eigenvalues --- 0.01955 0.02058 0.02070 0.02085 0.02126 Eigenvalues --- 0.02129 0.02149 0.02764 0.05070 0.05848 Eigenvalues --- 0.11458 0.12750 0.15276 0.15563 0.15928 Eigenvalues --- 0.16000 0.16000 0.16011 0.16125 0.19056 Eigenvalues --- 0.22000 0.22580 0.23964 0.24410 0.25092 Eigenvalues --- 0.27451 0.31724 0.32313 0.32457 0.32621 Eigenvalues --- 0.32727 0.33792 0.34832 0.34946 0.34952 Eigenvalues --- 0.35015 0.37462 0.41158 0.43636 0.44577 Eigenvalues --- 0.45769 0.46108 0.50439 0.898441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.65434039D-03 EMin= 4.53205603D-03 Quartic linear search produced a step of 0.18320. Iteration 1 RMS(Cart)= 0.16091282 RMS(Int)= 0.01833228 Iteration 2 RMS(Cart)= 0.03785530 RMS(Int)= 0.00208170 Iteration 3 RMS(Cart)= 0.00080719 RMS(Int)= 0.00195638 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00195638 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00195638 Iteration 1 RMS(Cart)= 0.00051845 RMS(Int)= 0.00007169 Iteration 2 RMS(Cart)= 0.00002011 RMS(Int)= 0.00007301 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00007311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62114 -0.00255 -0.00123 -0.00645 -0.00726 2.61389 R2 2.64859 0.00255 -0.00052 0.00670 0.00682 2.65541 R3 2.05938 0.00013 0.00004 0.00045 0.00049 2.05988 R4 2.68689 0.00146 0.00244 0.00621 0.00846 2.69534 R5 2.05793 0.00050 -0.00006 0.00145 0.00139 2.05932 R6 2.68637 -0.01078 0.00413 -0.02236 -0.02025 2.66612 R7 2.71738 -0.00135 0.00198 -0.00051 0.00213 2.71951 R8 2.68202 -0.00054 0.00450 0.00348 0.00757 2.68959 R9 2.75960 -0.00229 0.00585 -0.00329 0.00012 2.75972 R10 2.62354 -0.00191 -0.00056 -0.00463 -0.00498 2.61856 R11 2.06082 -0.00020 0.00000 -0.00057 -0.00057 2.06025 R12 2.05578 0.00001 -0.00001 0.00000 -0.00002 2.05577 R13 2.02224 0.00259 -0.00137 0.00679 0.00542 2.02766 R14 4.60765 -0.05709 0.00000 0.00000 0.00000 4.60765 R15 2.02589 0.00250 -0.00069 0.00679 0.00610 2.03199 R16 2.06781 -0.00160 -0.00135 -0.00683 -0.00818 2.05963 R17 3.70394 -0.06710 0.00000 0.00000 0.00000 3.70394 R18 2.05075 0.00193 0.00033 0.00647 0.00680 2.05755 R19 2.90484 0.00290 -0.01476 -0.01015 -0.02500 2.87984 R20 2.73568 -0.00079 -0.00123 -0.00212 -0.00335 2.73233 A1 2.09556 -0.00146 -0.00006 -0.00352 -0.00344 2.09212 A2 2.09706 0.00077 0.00036 0.00241 0.00269 2.09975 A3 2.09056 0.00068 -0.00029 0.00110 0.00074 2.09129 A4 2.12859 -0.00006 0.00325 0.00307 0.00557 2.13416 A5 2.08600 0.00050 -0.00070 0.00257 0.00219 2.08819 A6 2.06859 -0.00045 -0.00255 -0.00572 -0.00796 2.06063 A7 2.05089 0.00144 -0.00275 0.00049 -0.00219 2.04871 A8 2.03584 0.00242 -0.00443 0.00974 0.00818 2.04402 A9 2.19551 -0.00383 0.00718 -0.00944 -0.00535 2.19017 A10 2.09002 0.00047 -0.00189 -0.00018 -0.00062 2.08940 A11 2.25664 -0.00322 0.00594 -0.01404 -0.01505 2.24158 A12 1.93653 0.00274 -0.00406 0.01424 0.01488 1.95140 A13 2.11332 0.00086 0.00224 0.00435 0.00544 2.11876 A14 2.09574 -0.00104 -0.00031 -0.00500 -0.00474 2.09101 A15 2.07412 0.00018 -0.00192 0.00065 -0.00070 2.07342 A16 2.08782 -0.00126 -0.00079 -0.00440 -0.00527 2.08256 A17 2.09734 0.00050 0.00001 0.00098 0.00101 2.09835 A18 2.09802 0.00075 0.00078 0.00343 0.00424 2.10226 A19 2.08649 -0.00239 0.00442 -0.01429 -0.01013 2.07637 A20 2.07409 -0.00173 0.00012 -0.01146 -0.01158 2.06251 A21 1.94528 0.00349 0.00659 0.02782 0.03410 1.97938 A22 2.10035 -0.00449 0.00649 -0.02465 -0.02107 2.07928 A23 2.03063 0.00009 -0.02104 -0.04420 -0.07523 1.95540 A24 2.07281 0.00187 0.00624 0.02245 0.02680 2.09961 A25 1.52800 0.00251 0.00065 0.01684 0.02230 1.55030 A26 2.00090 0.00252 0.00815 0.03173 0.03731 2.03821 A27 1.56973 -0.00176 -0.01263 -0.02384 -0.03472 1.53501 A28 2.02313 0.00907 0.01253 0.05177 0.06430 2.08742 A29 2.03641 0.00503 0.00145 0.01772 0.01424 2.05065 D1 0.00415 -0.00028 -0.00053 -0.01281 -0.01354 -0.00939 D2 -3.13176 0.00007 -0.00015 0.00350 0.00298 -3.12878 D3 3.13953 -0.00033 -0.00052 -0.01481 -0.01527 3.12426 D4 0.00362 0.00002 -0.00014 0.00151 0.00125 0.00486 D5 -0.01057 -0.00017 -0.00040 -0.00858 -0.00877 -0.01934 D6 3.12965 0.00000 -0.00063 0.00017 -0.00022 3.12943 D7 3.13721 -0.00012 -0.00041 -0.00660 -0.00705 3.13016 D8 -0.00575 0.00005 -0.00064 0.00216 0.00149 -0.00425 D9 0.01090 0.00049 0.00077 0.02298 0.02361 0.03451 D10 -3.08695 0.00003 0.00062 0.00474 0.00447 -3.08248 D11 -3.13632 0.00014 0.00040 0.00685 0.00737 -3.12895 D12 0.04902 -0.00031 0.00025 -0.01139 -0.01177 0.03725 D13 -0.01949 -0.00022 -0.00006 -0.01217 -0.01165 -0.03114 D14 3.12267 -0.00113 -0.00036 -0.05890 -0.05889 3.06378 D15 3.07390 0.00047 -0.00025 0.00849 0.00966 3.08355 D16 -0.06713 -0.00044 -0.00054 -0.03824 -0.03759 -0.10472 D17 1.79101 0.00215 0.02989 0.12389 0.15429 1.94530 D18 -0.69402 0.00192 0.01076 0.11047 0.12158 -0.57244 D19 -1.30274 0.00149 0.03003 0.10361 0.13329 -1.16945 D20 2.49541 0.00125 0.01090 0.09018 0.10058 2.59599 D21 0.01369 -0.00024 -0.00080 -0.00847 -0.00990 0.00379 D22 -3.12893 -0.00021 0.00034 -0.00931 -0.00939 -3.13832 D23 -3.12837 0.00052 -0.00054 0.03025 0.02995 -3.09842 D24 0.01219 0.00055 0.00059 0.02941 0.03046 0.04265 D25 -1.88783 -0.00195 -0.00161 -0.14803 -0.14657 -2.03439 D26 -0.08028 -0.00147 -0.01140 -0.17359 -0.18167 -0.26195 D27 1.76442 -0.00248 -0.04019 -0.22146 -0.26257 1.50185 D28 1.25429 -0.00280 -0.00188 -0.19147 -0.19076 1.06354 D29 3.06184 -0.00231 -0.01168 -0.21703 -0.22586 2.83598 D30 -1.37665 -0.00333 -0.04046 -0.26490 -0.30676 -1.68340 D31 0.00165 0.00045 0.00105 0.01920 0.02049 0.02215 D32 -3.13857 0.00028 0.00128 0.01044 0.01193 -3.12664 D33 -3.13892 0.00042 -0.00008 0.02003 0.01999 -3.11893 D34 0.00404 0.00025 0.00015 0.01127 0.01143 0.01546 D35 -0.60734 0.00263 -0.01494 0.06988 0.05924 -0.54810 D36 1.53747 -0.00109 -0.01334 0.03915 0.02860 1.56607 D37 -2.74434 0.00147 -0.00473 0.07170 0.06670 -2.67765 D38 -1.03566 0.00690 -0.00118 0.21734 0.21616 -0.81950 Item Value Threshold Converged? Maximum Force 0.010370 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 1.031168 0.001800 NO RMS Displacement 0.193233 0.001200 NO Predicted change in Energy=-5.126491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108757 -0.992565 -0.225359 2 6 0 1.897020 -1.537198 0.159785 3 6 0 0.750255 -0.731972 0.426085 4 6 0 0.878217 0.660829 0.241084 5 6 0 2.130157 1.207342 -0.158505 6 6 0 3.234211 0.398828 -0.376417 7 1 0 -0.759360 -1.246795 1.900540 8 1 0 3.969216 -1.637129 -0.405170 9 1 0 1.807066 -2.615690 0.287469 10 6 0 -0.431981 -1.407798 0.891475 11 6 0 -0.151573 1.690073 0.354700 12 1 0 2.231537 2.283733 -0.298930 13 1 0 4.187497 0.834287 -0.668088 14 1 0 -0.422189 2.269626 -0.527791 15 16 0 -2.181149 -0.352464 -0.439621 16 8 0 -1.956929 0.926890 0.357497 17 1 0 -0.620385 -2.404667 0.535119 18 1 0 -0.380059 2.134072 1.322258 19 8 0 -1.673074 -0.451062 -1.789705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383209 0.000000 3 C 2.460654 1.426315 0.000000 4 C 2.815420 2.424024 1.410849 0.000000 5 C 2.408675 2.772753 2.450880 1.423272 0.000000 6 C 1.405180 2.413253 2.844777 2.449625 1.385682 7 H 4.421131 3.189187 2.172095 3.012388 4.314135 8 H 1.090039 2.150153 3.445578 3.905449 3.396174 9 H 2.142878 1.089743 2.164361 3.405949 3.862493 10 C 3.735847 2.444659 1.439100 2.533544 3.808670 11 C 4.261780 3.827532 2.585477 1.460383 2.388033 12 H 3.392501 3.862880 3.437197 2.181034 1.090237 13 H 2.167275 3.399354 3.932558 3.436279 2.152090 14 H 4.816735 4.510366 3.360669 2.206910 2.789138 15 S 5.332798 4.288862 3.080033 3.293910 4.593406 16 O 5.448413 4.578618 3.175748 2.849982 4.129066 17 H 4.059416 2.688997 2.165283 3.424840 4.592734 18 H 4.933844 4.473774 3.208574 2.218702 3.058214 19 O 5.060268 4.210199 3.295628 3.445213 4.458215 6 7 8 9 10 6 C 0.000000 7 H 4.882747 0.000000 8 H 2.164759 5.275234 0.000000 9 H 3.400707 3.326021 2.472291 0.000000 10 C 4.279300 1.072992 4.593954 2.614796 0.000000 11 C 3.696671 3.374051 5.350568 4.730791 3.156511 12 H 2.136405 5.123257 4.289986 4.952615 4.705188 13 H 1.087865 5.949802 2.494930 4.299056 5.366447 14 H 4.109995 4.286687 5.878963 5.431440 3.941809 15 S 5.467591 2.880567 6.283195 4.642920 2.438265 16 O 5.269290 2.922338 6.501927 5.169375 2.839255 17 H 4.852668 1.795649 4.747388 2.449159 1.075282 18 H 4.354253 3.450875 6.010172 5.330530 3.568349 19 O 5.176982 3.884067 5.929514 4.594741 3.105541 11 12 13 14 15 11 C 0.000000 12 H 2.541432 0.000000 13 H 4.539382 2.462306 0.000000 14 H 1.089911 2.663614 4.830019 0.000000 15 S 2.986986 5.142094 6.482301 3.158650 0.000000 16 O 1.960043 4.451424 6.230118 2.223084 1.523948 17 H 4.125437 5.550693 5.920664 4.797715 2.756381 18 H 1.088811 3.077512 5.149124 1.855487 3.539916 19 O 3.390855 4.994748 6.103806 3.249505 1.445887 16 17 18 19 16 O 0.000000 17 H 3.594046 0.000000 18 H 2.207844 4.612753 0.000000 19 O 2.567061 3.213959 4.247248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958437 -0.831541 0.282409 2 6 0 -1.787985 -1.405750 -0.179753 3 6 0 -0.633575 -0.631032 -0.498378 4 6 0 -0.707394 0.761561 -0.284533 5 6 0 -1.917090 1.338612 0.194373 6 6 0 -3.031718 0.560162 0.462207 7 1 0 0.773461 -1.165449 -2.064471 8 1 0 -3.827023 -1.452840 0.500884 9 1 0 -1.739056 -2.484076 -0.329278 10 6 0 0.498810 -1.334063 -1.041022 11 6 0 0.345903 1.761033 -0.440550 12 1 0 -1.976766 2.414963 0.357236 13 1 0 -3.952947 1.019083 0.814598 14 1 0 0.683924 2.316656 0.434052 15 16 0 2.352497 -0.355467 0.204502 16 8 0 2.123545 0.943792 -0.558338 17 1 0 0.675902 -2.342236 -0.711692 18 1 0 0.533035 2.214735 -1.412478 19 8 0 1.918758 -0.462200 1.579663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9458239 0.6850294 0.6002848 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9210740137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.020012 0.015929 0.001894 Ang= -2.94 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) = 0.382532440868E-01 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 1.0011 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 -0.003648429 -0.006172421 0.001482171 2 6 0.005103714 -0.001619246 -0.003971767 3 6 -0.004061220 -0.002654584 0.009345945 4 6 -0.003329379 0.010487316 -0.001992558 5 6 0.003991656 -0.003413661 -0.006243546 6 6 -0.002621217 0.007425823 0.000195215 7 1 -0.004997562 0.005295384 -0.003090662 8 1 -0.000008877 0.000251609 -0.000022655 9 1 -0.000250108 -0.000228135 -0.000130866 10 6 -0.029663036 0.021947138 -0.034541733 11 6 -0.056246592 -0.032274946 0.006895078 12 1 -0.000851271 0.000022406 0.000313185 13 1 -0.000075733 -0.000305363 0.000494807 14 1 0.005308400 0.002619400 0.000750961 15 16 0.038667918 -0.024528986 0.030017881 16 8 0.053069986 0.029030220 -0.003867997 17 1 0.002552984 -0.002297467 0.002997988 18 1 -0.001219119 -0.003016580 -0.000118567 19 8 -0.001722114 -0.000567907 0.001487121 ------------------------------------------------------------------- Cartesian Forces: Max 0.056246592 RMS 0.015716069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060023523 RMS 0.008771939 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.51D-03 DEPred=-5.13D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-01 DXNew= 7.1352D-01 2.0221D+00 Trust test= 1.08D+00 RLast= 6.74D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00635 0.01420 0.01565 0.01850 Eigenvalues --- 0.02053 0.02071 0.02082 0.02127 0.02129 Eigenvalues --- 0.02148 0.02704 0.05086 0.05502 0.07830 Eigenvalues --- 0.10931 0.12609 0.14944 0.15276 0.15944 Eigenvalues --- 0.15999 0.16001 0.16005 0.16134 0.19224 Eigenvalues --- 0.21995 0.22701 0.23270 0.24439 0.25081 Eigenvalues --- 0.27092 0.32241 0.32363 0.32441 0.32566 Eigenvalues --- 0.32735 0.34573 0.34831 0.34948 0.34962 Eigenvalues --- 0.35019 0.40016 0.41473 0.43711 0.43939 Eigenvalues --- 0.45848 0.47110 0.49079 0.898491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.71877305D-03 EMin= 1.34559548D-03 Quartic linear search produced a step of 0.43326. Iteration 1 RMS(Cart)= 0.12883611 RMS(Int)= 0.02880285 Iteration 2 RMS(Cart)= 0.05021555 RMS(Int)= 0.00290098 Iteration 3 RMS(Cart)= 0.00182687 RMS(Int)= 0.00240250 Iteration 4 RMS(Cart)= 0.00000695 RMS(Int)= 0.00240250 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00240250 Iteration 1 RMS(Cart)= 0.00074394 RMS(Int)= 0.00010752 Iteration 2 RMS(Cart)= 0.00003417 RMS(Int)= 0.00010985 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00011006 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00348 -0.00314 -0.01124 -0.01394 2.59995 R2 2.65541 0.00540 0.00295 0.01414 0.01776 2.67317 R3 2.05988 -0.00015 0.00021 0.00013 0.00035 2.06022 R4 2.69534 0.00310 0.00366 0.01159 0.01508 2.71043 R5 2.05932 0.00023 0.00060 0.00178 0.00238 2.06169 R6 2.66612 0.00127 -0.00877 -0.01662 -0.02790 2.63822 R7 2.71951 -0.00693 0.00092 -0.01341 -0.01194 2.70756 R8 2.68959 0.00088 0.00328 0.00619 0.00901 2.69860 R9 2.75972 -0.00609 0.00005 -0.01477 -0.01751 2.74222 R10 2.61856 -0.00352 -0.00216 -0.00983 -0.01177 2.60679 R11 2.06025 -0.00010 -0.00025 -0.00062 -0.00087 2.05938 R12 2.05577 -0.00032 -0.00001 -0.00063 -0.00064 2.05513 R13 2.02766 -0.00059 0.00235 0.00413 0.00648 2.03414 R14 4.60765 -0.04961 0.00000 0.00000 0.00000 4.60765 R15 2.03199 0.00069 0.00264 0.00676 0.00940 2.04139 R16 2.05963 -0.00053 -0.00354 -0.00770 -0.01125 2.04839 R17 3.70394 -0.06002 0.00000 0.00000 0.00000 3.70394 R18 2.05755 -0.00108 0.00295 0.00317 0.00612 2.06368 R19 2.87984 0.00053 -0.01083 -0.01412 -0.02536 2.85448 R20 2.73233 -0.00195 -0.00145 -0.00352 -0.00497 2.72736 A1 2.09212 0.00020 -0.00149 -0.00294 -0.00433 2.08778 A2 2.09975 0.00011 0.00117 0.00302 0.00413 2.10388 A3 2.09129 -0.00030 0.00032 -0.00005 0.00022 2.09152 A4 2.13416 -0.00136 0.00241 0.00063 0.00230 2.13646 A5 2.08819 0.00090 0.00095 0.00443 0.00574 2.09393 A6 2.06063 0.00048 -0.00345 -0.00503 -0.00815 2.05248 A7 2.04871 0.00120 -0.00095 0.00315 0.00215 2.05085 A8 2.04402 0.00242 0.00354 0.01036 0.01670 2.06072 A9 2.19017 -0.00357 -0.00232 -0.01253 -0.01888 2.17129 A10 2.08940 -0.00090 -0.00027 -0.00366 -0.00229 2.08711 A11 2.24158 -0.00150 -0.00652 -0.01002 -0.02415 2.21743 A12 1.95140 0.00242 0.00645 0.01370 0.02556 1.97697 A13 2.11876 0.00025 0.00236 0.00558 0.00654 2.12530 A14 2.09101 -0.00105 -0.00205 -0.00861 -0.01006 2.08095 A15 2.07342 0.00080 -0.00030 0.00305 0.00334 2.07676 A16 2.08256 0.00065 -0.00228 -0.00294 -0.00538 2.07717 A17 2.09835 -0.00056 0.00044 -0.00068 -0.00017 2.09818 A18 2.10226 -0.00008 0.00184 0.00363 0.00554 2.10780 A19 2.07637 0.00223 -0.00439 0.00332 -0.00155 2.07481 A20 2.06251 -0.00073 -0.00502 -0.00579 -0.01129 2.05122 A21 1.97938 0.00016 0.01478 0.03407 0.04829 2.02767 A22 2.07928 -0.00453 -0.00913 -0.03642 -0.04717 2.03210 A23 1.95540 0.00456 -0.03260 -0.01912 -0.06406 1.89134 A24 2.09961 0.00203 0.01161 0.01879 0.03027 2.12987 A25 1.55030 0.00414 0.00966 0.04540 0.06113 1.61143 A26 2.03821 0.00121 0.01617 0.02370 0.03897 2.07718 A27 1.53501 -0.00512 -0.01504 -0.03538 -0.04841 1.48660 A28 2.08742 0.00288 0.02786 0.05876 0.08661 2.17404 A29 2.05065 0.00246 0.00617 0.02829 0.02797 2.07862 D1 -0.00939 -0.00043 -0.00587 -0.01292 -0.01922 -0.02861 D2 -3.12878 -0.00137 0.00129 -0.01431 -0.01387 3.14053 D3 3.12426 0.00021 -0.00662 -0.00802 -0.01454 3.10972 D4 0.00486 -0.00074 0.00054 -0.00941 -0.00919 -0.00433 D5 -0.01934 0.00057 -0.00380 -0.00028 -0.00369 -0.02303 D6 3.12943 0.00016 -0.00010 -0.00199 -0.00167 3.12776 D7 3.13016 -0.00006 -0.00306 -0.00517 -0.00836 3.12180 D8 -0.00425 -0.00047 0.00065 -0.00689 -0.00634 -0.01059 D9 0.03451 -0.00077 0.01023 0.00760 0.01768 0.05218 D10 -3.08248 -0.00286 0.00194 -0.03310 -0.03321 -3.11569 D11 -3.12895 0.00016 0.00319 0.00908 0.01262 -3.11633 D12 0.03725 -0.00193 -0.00510 -0.03161 -0.03827 -0.00102 D13 -0.03114 0.00179 -0.00505 0.01072 0.00656 -0.02457 D14 3.06378 0.00242 -0.02552 0.01162 -0.01337 3.05041 D15 3.08355 0.00418 0.00418 0.05559 0.06157 -3.13806 D16 -0.10472 0.00481 -0.01629 0.05649 0.04164 -0.06308 D17 1.94530 0.00808 0.06685 0.29074 0.35838 2.30368 D18 -0.57244 0.00524 0.05268 0.22555 0.27876 -0.29368 D19 -1.16945 0.00571 0.05775 0.24608 0.30329 -0.86616 D20 2.59599 0.00287 0.04358 0.18088 0.22367 2.81966 D21 0.00379 -0.00174 -0.00429 -0.02422 -0.02968 -0.02589 D22 -3.13832 -0.00036 -0.00407 -0.00357 -0.00844 3.13643 D23 -3.09842 -0.00218 0.01297 -0.02444 -0.01120 -3.10963 D24 0.04265 -0.00081 0.01320 -0.00379 0.01004 0.05269 D25 -2.03439 -0.00317 -0.06350 -0.15981 -0.21975 -2.25414 D26 -0.26195 0.00263 -0.07871 -0.13424 -0.20693 -0.46888 D27 1.50185 0.00026 -0.11376 -0.18226 -0.29656 1.20529 D28 1.06354 -0.00265 -0.08265 -0.15930 -0.23913 0.82440 D29 2.83598 0.00316 -0.09786 -0.13373 -0.22632 2.60966 D30 -1.68340 0.00079 -0.13291 -0.18175 -0.31595 -1.99936 D31 0.02215 0.00050 0.00888 0.01885 0.02820 0.05034 D32 -3.12664 0.00091 0.00517 0.02055 0.02614 -3.10050 D33 -3.11893 -0.00086 0.00866 -0.00159 0.00700 -3.11193 D34 0.01546 -0.00045 0.00495 0.00011 0.00495 0.02041 D35 -0.54810 0.00611 0.02566 0.09426 0.12592 -0.42219 D36 1.56607 0.00403 0.01239 0.07084 0.08649 1.65256 D37 -2.67765 0.00524 0.02890 0.09374 0.12271 -2.55493 D38 -0.81950 -0.00178 0.09365 -0.05679 0.03686 -0.78264 Item Value Threshold Converged? Maximum Force 0.007992 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.656118 0.001800 NO RMS Displacement 0.172017 0.001200 NO Predicted change in Energy=-8.617470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.046412 -1.007579 -0.307757 2 6 0 1.855430 -1.530515 0.140598 3 6 0 0.738474 -0.704096 0.496469 4 6 0 0.871375 0.673501 0.313096 5 6 0 2.101087 1.203229 -0.183383 6 6 0 3.181564 0.392082 -0.461772 7 1 0 -0.911407 -0.968641 1.878179 8 1 0 3.885935 -1.662569 -0.541792 9 1 0 1.744551 -2.609220 0.260529 10 6 0 -0.446656 -1.345409 0.983341 11 6 0 -0.153296 1.683527 0.501886 12 1 0 2.196884 2.278987 -0.328938 13 1 0 4.122720 0.816791 -0.803183 14 1 0 -0.301497 2.379257 -0.316015 15 16 0 -1.993784 -0.391751 -0.642101 16 8 0 -1.903396 0.849013 0.214652 17 1 0 -0.551248 -2.405186 0.801983 18 1 0 -0.540044 1.938507 1.490817 19 8 0 -1.325871 -0.561587 -1.910186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375835 0.000000 3 C 2.462815 1.434296 0.000000 4 C 2.818204 2.419877 1.396088 0.000000 5 C 2.407650 2.763814 2.440656 1.428039 0.000000 6 C 1.414581 2.412024 2.844033 2.452874 1.379453 7 H 4.521522 3.315159 2.168228 2.885208 4.247609 8 H 1.090222 2.146170 3.450097 3.908405 3.395134 9 H 2.140805 1.091001 2.167339 3.397272 3.854731 10 C 3.739329 2.458471 1.432780 2.502485 3.787849 11 C 4.258603 3.807305 2.548729 1.451118 2.404687 12 H 3.394652 3.853486 3.421555 2.178708 1.089779 13 H 2.175364 3.397229 3.931325 3.440618 2.149531 14 H 4.762270 4.488557 3.353913 2.163565 2.678254 15 S 5.088674 4.089725 2.976430 3.202546 4.418411 16 O 5.312292 4.449315 3.077506 2.782059 4.039776 17 H 4.015966 2.644727 2.156486 3.426541 4.585465 18 H 4.977645 4.426680 3.099465 2.231450 3.212343 19 O 4.677985 3.907072 3.173928 3.361000 4.223799 6 7 8 9 10 6 C 0.000000 7 H 4.907072 0.000000 8 H 2.173507 5.417775 0.000000 9 H 3.405076 3.516022 2.474953 0.000000 10 C 4.274484 1.076422 4.604125 2.630792 0.000000 11 C 3.703749 3.082679 5.347991 4.699761 3.080959 12 H 2.132522 5.007986 4.293491 4.944355 4.674037 13 H 1.087526 5.976613 2.504320 4.304035 5.361527 14 H 4.012708 4.049062 5.824253 5.422511 3.947472 15 S 5.237475 2.802884 6.016323 4.439264 2.438265 16 O 5.150064 2.656169 6.355833 5.026828 2.743805 17 H 4.832771 1.830731 4.695296 2.367593 1.080258 18 H 4.478214 2.956260 6.057106 5.235915 3.324208 19 O 4.829531 3.832648 5.499781 4.281624 3.124084 11 12 13 14 15 11 C 0.000000 12 H 2.562847 0.000000 13 H 4.553981 2.464096 0.000000 14 H 1.083959 2.500425 4.717237 0.000000 15 S 3.000480 4.979218 6.236837 3.263228 0.000000 16 O 1.960043 4.376370 6.111555 2.278012 1.510527 17 H 4.118980 5.547314 5.899463 4.919674 2.867091 18 H 1.092050 3.304271 5.316206 1.875048 3.477471 19 O 3.497651 4.793643 5.728222 3.498470 1.443257 16 17 18 19 16 O 0.000000 17 H 3.572545 0.000000 18 H 2.162019 4.397987 0.000000 19 O 2.615007 3.369683 4.293579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833654 -0.879294 0.267371 2 6 0 -1.686563 -1.378125 -0.305578 3 6 0 -0.575905 -0.541211 -0.656603 4 6 0 -0.664558 0.815108 -0.337855 5 6 0 -1.847029 1.316839 0.286105 6 6 0 -2.925932 0.501789 0.559148 7 1 0 0.974871 -0.702924 -2.163307 8 1 0 -3.671388 -1.538871 0.494843 9 1 0 -1.608823 -2.442511 -0.532119 10 6 0 0.560105 -1.154153 -1.278408 11 6 0 0.369080 1.820657 -0.499737 12 1 0 -1.908140 2.375622 0.536828 13 1 0 -3.832967 0.908608 1.000166 14 1 0 0.585870 2.433717 0.367515 15 16 0 2.230596 -0.384347 0.322215 16 8 0 2.114124 0.932875 -0.407889 17 1 0 0.651435 -2.227931 -1.203452 18 1 0 0.697122 2.160847 -1.484233 19 8 0 1.642028 -0.661209 1.610596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8489186 0.7298173 0.6484828 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 339.4312599770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999166 -0.038769 0.012688 0.001841 Ang= -4.68 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) = 0.283307598625E-01 A.U. after 19 cycles NFock= 18 Conv=0.42D-08 -V/T= 1.0008 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 -0.005245718 -0.007532072 0.002283809 2 6 0.007768991 -0.005888064 -0.004386293 3 6 -0.015651155 -0.023244532 0.015480551 4 6 -0.008823608 0.033042653 -0.000132181 5 6 0.010736579 -0.001529567 -0.008849220 6 6 -0.004226192 0.009600953 0.000399573 7 1 -0.004864417 0.000729004 -0.005334303 8 1 -0.000031580 0.000809692 -0.000100345 9 1 0.000104686 0.000393512 -0.000216119 10 6 -0.005350939 0.017539022 -0.033468164 11 6 -0.035241113 -0.037957317 0.001182517 12 1 -0.000770985 0.000496169 0.000132880 13 1 -0.000190068 -0.000798475 0.000375204 14 1 0.001312973 0.006724732 0.003068113 15 16 0.029834620 -0.018676836 0.031756054 16 8 0.036847484 0.024524253 -0.008024284 17 1 -0.001480923 0.002231023 0.004524826 18 1 0.000196512 -0.002984199 -0.003751687 19 8 -0.004925149 0.002520050 0.005059069 ------------------------------------------------------------------- Cartesian Forces: Max 0.037957317 RMS 0.014101315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044699357 RMS 0.007587997 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.92D-03 DEPred=-8.62D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-01 DXNew= 1.2000D+00 2.7144D+00 Trust test= 1.15D+00 RLast= 9.05D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00023 0.01191 0.01393 0.01659 0.02050 Eigenvalues --- 0.02065 0.02080 0.02126 0.02128 0.02147 Eigenvalues --- 0.02316 0.02471 0.03844 0.05225 0.06866 Eigenvalues --- 0.11048 0.12807 0.14946 0.15331 0.15952 Eigenvalues --- 0.16000 0.16006 0.16086 0.16534 0.17344 Eigenvalues --- 0.21986 0.22739 0.22974 0.24424 0.25197 Eigenvalues --- 0.26734 0.32112 0.32271 0.32497 0.32543 Eigenvalues --- 0.32745 0.34809 0.34867 0.34949 0.35009 Eigenvalues --- 0.35072 0.38359 0.41069 0.43344 0.44021 Eigenvalues --- 0.45820 0.45964 0.81152 0.968181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.85958204D-03 EMin= 2.28275658D-04 Quartic linear search produced a step of 0.86228. Iteration 1 RMS(Cart)= 0.10848141 RMS(Int)= 0.03915245 Iteration 2 RMS(Cart)= 0.05746232 RMS(Int)= 0.00447910 Iteration 3 RMS(Cart)= 0.00334368 RMS(Int)= 0.00319270 Iteration 4 RMS(Cart)= 0.00001785 RMS(Int)= 0.00319268 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00319268 Iteration 1 RMS(Cart)= 0.00109803 RMS(Int)= 0.00015867 Iteration 2 RMS(Cart)= 0.00005719 RMS(Int)= 0.00016252 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00016293 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59995 -0.00381 -0.01202 -0.01658 -0.02811 2.57185 R2 2.67317 0.00830 0.01532 0.02312 0.03912 2.71229 R3 2.06022 -0.00049 0.00030 -0.00083 -0.00053 2.05969 R4 2.71043 0.00572 0.01300 0.01922 0.03211 2.74254 R5 2.06169 -0.00042 0.00205 0.00086 0.00291 2.06461 R6 2.63822 0.02113 -0.02405 0.01706 -0.01006 2.62816 R7 2.70756 -0.01566 -0.01030 -0.04263 -0.05213 2.65544 R8 2.69860 0.00643 0.00777 0.01533 0.02255 2.72116 R9 2.74222 -0.01077 -0.01510 -0.02957 -0.04791 2.69431 R10 2.60679 -0.00466 -0.01015 -0.01635 -0.02630 2.58049 R11 2.05938 0.00040 -0.00075 0.00022 -0.00053 2.05885 R12 2.05513 -0.00059 -0.00055 -0.00163 -0.00218 2.05294 R13 2.03414 -0.00208 0.00559 0.00244 0.00803 2.04217 R14 4.60765 -0.03662 0.00000 0.00000 0.00000 4.60765 R15 2.04139 -0.00280 0.00811 0.00291 0.01102 2.05241 R16 2.04839 0.00182 -0.00970 -0.00211 -0.01181 2.03658 R17 3.70394 -0.04470 0.00000 0.00000 0.00000 3.70394 R18 2.06368 -0.00416 0.00528 -0.00390 0.00138 2.06505 R19 2.85448 -0.00563 -0.02187 -0.01264 -0.03508 2.81940 R20 2.72736 -0.00702 -0.00429 -0.00788 -0.01216 2.71520 A1 2.08778 0.00334 -0.00374 0.00243 -0.00132 2.08646 A2 2.10388 -0.00100 0.00356 0.00272 0.00626 2.11014 A3 2.09152 -0.00234 0.00019 -0.00513 -0.00497 2.08655 A4 2.13646 -0.00264 0.00198 -0.00587 -0.00454 2.13192 A5 2.09393 0.00124 0.00495 0.00634 0.01164 2.10557 A6 2.05248 0.00142 -0.00703 -0.00021 -0.00694 2.04554 A7 2.05085 0.00006 0.00185 0.00760 0.00902 2.05988 A8 2.06072 0.00223 0.01440 0.00545 0.02181 2.08252 A9 2.17129 -0.00235 -0.01628 -0.01392 -0.03598 2.13531 A10 2.08711 -0.00311 -0.00198 -0.01272 -0.01275 2.07436 A11 2.21743 -0.00163 -0.02082 0.00010 -0.02927 2.18816 A12 1.97697 0.00473 0.02204 0.01298 0.04136 2.01833 A13 2.12530 -0.00118 0.00564 0.00466 0.00842 2.13372 A14 2.08095 -0.00026 -0.00868 -0.01114 -0.01917 2.06178 A15 2.07676 0.00142 0.00288 0.00624 0.00973 2.08649 A16 2.07717 0.00352 -0.00464 0.00388 -0.00107 2.07610 A17 2.09818 -0.00242 -0.00015 -0.00641 -0.00640 2.09177 A18 2.10780 -0.00110 0.00478 0.00257 0.00750 2.11530 A19 2.07481 0.00334 -0.00134 0.01411 0.00958 2.08440 A20 2.05122 0.00365 -0.00974 0.00934 -0.00359 2.04763 A21 2.02767 -0.00393 0.04164 0.01625 0.05443 2.08209 A22 2.03210 -0.00088 -0.04068 -0.03620 -0.07745 1.95465 A23 1.89134 0.00477 -0.05524 0.05194 -0.01825 1.87309 A24 2.12987 0.00174 0.02610 0.01282 0.03940 2.16928 A25 1.61143 0.00222 0.05271 0.04679 0.10886 1.72028 A26 2.07718 -0.00177 0.03360 0.00106 0.03486 2.11204 A27 1.48660 -0.00432 -0.04175 -0.02516 -0.06398 1.42262 A28 2.17404 -0.00219 0.07469 0.04550 0.12019 2.29423 A29 2.07862 0.00184 0.02412 0.04018 0.05373 2.13235 D1 -0.02861 -0.00047 -0.01658 -0.00580 -0.02329 -0.05190 D2 3.14053 -0.00142 -0.01196 -0.01726 -0.03105 3.10947 D3 3.10972 0.00023 -0.01254 0.00141 -0.01094 3.09878 D4 -0.00433 -0.00072 -0.00793 -0.01004 -0.01870 -0.02303 D5 -0.02303 0.00053 -0.00318 0.00555 0.00306 -0.01997 D6 3.12776 0.00028 -0.00144 0.00067 -0.00001 3.12775 D7 3.12180 -0.00016 -0.00721 -0.00163 -0.00915 3.11265 D8 -0.01059 -0.00042 -0.00547 -0.00651 -0.01222 -0.02281 D9 0.05218 -0.00075 0.01524 -0.00589 0.00927 0.06146 D10 -3.11569 -0.00306 -0.02864 -0.04108 -0.07400 3.09350 D11 -3.11633 0.00017 0.01088 0.00541 0.01706 -3.09927 D12 -0.00102 -0.00214 -0.03300 -0.02978 -0.06622 -0.06723 D13 -0.02457 0.00155 0.00566 0.01744 0.02420 -0.00037 D14 3.05041 0.00168 -0.01152 0.02493 0.01406 3.06448 D15 -3.13806 0.00394 0.05309 0.05472 0.10918 -3.02889 D16 -0.06308 0.00407 0.03591 0.06221 0.09904 0.03596 D17 2.30368 0.00755 0.30902 0.12321 0.43347 2.73715 D18 -0.29368 0.00288 0.24037 0.04189 0.28232 -0.01136 D19 -0.86616 0.00511 0.26152 0.08576 0.34722 -0.51894 D20 2.81966 0.00044 0.19287 0.00444 0.19608 3.01574 D21 -0.02589 -0.00140 -0.02559 -0.01848 -0.04584 -0.07173 D22 3.13643 -0.00053 -0.00728 -0.00507 -0.01355 3.12287 D23 -3.10963 -0.00132 -0.00966 -0.02466 -0.03429 3.13927 D24 0.05269 -0.00045 0.00866 -0.01126 -0.00201 0.05068 D25 -2.25414 -0.00314 -0.18948 -0.11447 -0.29859 -2.55273 D26 -0.46888 0.00191 -0.17844 -0.04421 -0.21444 -0.68332 D27 1.20529 0.00039 -0.25572 -0.03596 -0.29234 0.91295 D28 0.82440 -0.00326 -0.20620 -0.10819 -0.31010 0.51430 D29 2.60966 0.00179 -0.19515 -0.03793 -0.22594 2.38372 D30 -1.99936 0.00027 -0.27244 -0.02968 -0.30385 -2.30320 D31 0.05034 0.00035 0.02431 0.00665 0.03188 0.08223 D32 -3.10050 0.00059 0.02254 0.01152 0.03492 -3.06558 D33 -3.11193 -0.00055 0.00604 -0.00692 -0.00117 -3.11310 D34 0.02041 -0.00030 0.00427 -0.00206 0.00186 0.02227 D35 -0.42219 0.00721 0.10858 0.12698 0.24217 -0.18002 D36 1.65256 0.00825 0.07458 0.11864 0.19791 1.85048 D37 -2.55493 0.00631 0.10581 0.11625 0.22159 -2.33334 D38 -0.78264 -0.00562 0.03179 -0.16394 -0.13215 -0.91479 Item Value Threshold Converged? Maximum Force 0.021458 0.000450 NO RMS Force 0.004423 0.000300 NO Maximum Displacement 0.502790 0.001800 NO RMS Displacement 0.149291 0.001200 NO Predicted change in Energy=-1.404867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.022500 -1.016629 -0.346648 2 6 0 1.861978 -1.531703 0.143358 3 6 0 0.756711 -0.687497 0.558019 4 6 0 0.878439 0.685629 0.373813 5 6 0 2.086279 1.203363 -0.214915 6 6 0 3.148377 0.402226 -0.522844 7 1 0 -1.100830 -0.726710 1.645501 8 1 0 3.854531 -1.667539 -0.614993 9 1 0 1.735829 -2.611016 0.256574 10 6 0 -0.436192 -1.283804 1.000710 11 6 0 -0.139749 1.647552 0.639916 12 1 0 2.161911 2.279086 -0.370178 13 1 0 4.077085 0.819796 -0.901444 14 1 0 -0.103729 2.474744 -0.049950 15 16 0 -1.913957 -0.395838 -0.723489 16 8 0 -1.844339 0.865899 0.069688 17 1 0 -0.480436 -2.368992 1.002011 18 1 0 -0.678784 1.727485 1.587132 19 8 0 -1.268390 -0.787713 -1.945836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360962 0.000000 3 C 2.461818 1.451289 0.000000 4 C 2.830856 2.436600 1.390765 0.000000 5 C 2.412929 2.767536 2.437320 1.439975 0.000000 6 C 1.435283 2.416346 2.841800 2.457017 1.365538 7 H 4.588525 3.417993 2.152815 2.743975 4.164612 8 H 1.089940 2.136309 3.454407 3.920748 3.395416 9 H 2.135759 1.092542 2.179327 3.408333 3.859352 10 C 3.721466 2.465379 1.405197 2.449474 3.745211 11 C 4.250998 3.789610 2.502559 1.425767 2.425539 12 H 3.406303 3.856915 3.411268 2.177137 1.089499 13 H 2.189156 3.395269 3.927702 3.446102 2.140503 14 H 4.695851 4.466876 3.333129 2.084504 2.537668 15 S 4.989589 4.037239 2.976541 3.189219 4.337970 16 O 5.234822 4.414828 3.068708 2.745634 3.955330 17 H 3.989778 2.631585 2.134265 3.401747 4.564061 18 H 4.996915 4.377471 2.991965 2.232162 3.341803 19 O 4.584925 3.836333 3.221858 3.487174 4.267819 6 7 8 9 10 6 C 0.000000 7 H 4.902242 0.000000 8 H 2.188851 5.527259 0.000000 9 H 3.417954 3.677820 2.477635 0.000000 10 C 4.244179 1.080672 4.600875 2.651963 0.000000 11 C 3.703326 2.751726 5.340309 4.669063 2.968316 12 H 2.125800 4.872704 4.301249 4.948480 4.617755 13 H 1.086370 5.974061 2.513646 4.311954 5.330384 14 H 3.885249 3.757402 5.757222 5.416907 3.916772 15 S 5.128781 2.526414 5.907999 4.380465 2.438265 16 O 5.049089 2.360592 6.274090 4.994143 2.733295 17 H 4.813846 1.869775 4.679602 2.350763 1.086090 18 H 4.566779 2.490904 6.076716 5.140363 3.077434 19 O 4.790479 3.595762 5.365590 4.147334 3.101740 11 12 13 14 15 11 C 0.000000 12 H 2.591672 0.000000 13 H 4.565376 2.465697 0.000000 14 H 1.077710 2.296509 4.576364 0.000000 15 S 3.030203 4.888021 6.115719 3.459887 0.000000 16 O 1.960043 4.270903 6.000707 2.373271 1.491964 17 H 4.047197 5.519921 5.878988 4.970946 2.987586 18 H 1.092779 3.493547 5.443822 1.889212 3.372406 19 O 3.726991 4.863632 5.678815 3.948980 1.436822 16 17 18 19 16 O 0.000000 17 H 3.632351 0.000000 18 H 2.098448 4.142804 0.000000 19 O 2.669923 3.436731 4.376725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.772744 -0.937353 0.217187 2 6 0 -1.657781 -1.347040 -0.447067 3 6 0 -0.576601 -0.436544 -0.776138 4 6 0 -0.668437 0.876413 -0.326768 5 6 0 -1.823234 1.269865 0.438193 6 6 0 -2.868782 0.422011 0.667681 7 1 0 1.194629 -0.263837 -1.987555 8 1 0 -3.590069 -1.629580 0.419103 9 1 0 -1.552874 -2.384963 -0.771656 10 6 0 0.573219 -0.934875 -1.411872 11 6 0 0.338286 1.874088 -0.481582 12 1 0 -1.874692 2.296428 0.799480 13 1 0 -3.761971 0.757712 1.187025 14 1 0 0.363086 2.555371 0.353102 15 16 0 2.184920 -0.385948 0.333475 16 8 0 2.071298 1.003100 -0.199059 17 1 0 0.604682 -2.000006 -1.621859 18 1 0 0.806505 2.133623 -1.434250 19 8 0 1.627256 -1.004221 1.504460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7916373 0.7485145 0.6626403 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 340.3070005292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998402 -0.056435 0.001552 -0.002561 Ang= -6.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169867128581E-01 A.U. after 18 cycles NFock= 17 Conv=0.74D-08 -V/T= 1.0005 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 -0.001277335 -0.001620617 0.000282870 2 6 0.003188963 -0.007535050 0.000133387 3 6 -0.018370071 -0.038831815 0.010300785 4 6 -0.010509504 0.044250325 0.001631815 5 6 0.011206951 0.002911848 -0.006993315 6 6 -0.002835700 0.002850555 0.000547462 7 1 -0.000313371 -0.007011423 0.002920412 8 1 0.000274559 0.001569412 -0.000512508 9 1 0.000154591 0.001367777 0.000196434 10 6 0.004335471 0.009038313 -0.017967078 11 6 -0.005165011 -0.027869416 -0.001771511 12 1 -0.000530889 0.001103604 -0.000466135 13 1 0.000121092 -0.001430916 -0.000336158 14 1 -0.008230950 0.011780994 0.004007414 15 16 0.020263796 -0.009737532 0.019850893 16 8 0.019598642 0.007630388 -0.016171367 17 1 -0.006506043 0.005776290 0.002726139 18 1 0.001552068 -0.001698245 -0.005943538 19 8 -0.006957257 0.007455510 0.007564000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044250325 RMS 0.011623143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041079234 RMS 0.007089884 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.13D-02 DEPred=-1.40D-02 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 1.07D+00 DXNew= 2.0182D+00 3.2229D+00 Trust test= 8.07D-01 RLast= 1.07D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.01232 0.01417 0.01680 0.01938 Eigenvalues --- 0.02057 0.02070 0.02094 0.02127 0.02131 Eigenvalues --- 0.02152 0.02420 0.03706 0.05426 0.07216 Eigenvalues --- 0.11240 0.12627 0.15101 0.15662 0.15980 Eigenvalues --- 0.16000 0.16030 0.16182 0.16676 0.17473 Eigenvalues --- 0.21963 0.22644 0.22722 0.24370 0.25036 Eigenvalues --- 0.26614 0.31399 0.32313 0.32528 0.32603 Eigenvalues --- 0.32819 0.34449 0.34842 0.34948 0.34991 Eigenvalues --- 0.35012 0.35734 0.41030 0.43361 0.44091 Eigenvalues --- 0.45688 0.45863 0.76662 0.921761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.89082744D-03 EMin= 5.68640403D-04 Quartic linear search produced a step of 0.18326. Iteration 1 RMS(Cart)= 0.15632878 RMS(Int)= 0.01491469 Iteration 2 RMS(Cart)= 0.02477782 RMS(Int)= 0.00259546 Iteration 3 RMS(Cart)= 0.00059485 RMS(Int)= 0.00257446 Iteration 4 RMS(Cart)= 0.00001130 RMS(Int)= 0.00257445 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00257445 Iteration 1 RMS(Cart)= 0.00103864 RMS(Int)= 0.00016366 Iteration 2 RMS(Cart)= 0.00006670 RMS(Int)= 0.00016849 Iteration 3 RMS(Cart)= 0.00000427 RMS(Int)= 0.00016912 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57185 0.00198 -0.00515 0.00080 -0.00411 2.56773 R2 2.71229 0.00459 0.00717 0.00681 0.01446 2.72675 R3 2.05969 -0.00060 -0.00010 -0.00012 -0.00022 2.05947 R4 2.74254 0.00367 0.00589 0.00471 0.01040 2.75294 R5 2.06461 -0.00135 0.00053 -0.00044 0.00009 2.06470 R6 2.62816 0.04108 -0.00184 0.01744 0.01306 2.64122 R7 2.65544 -0.00766 -0.00955 -0.00326 -0.01294 2.64250 R8 2.72116 0.00894 0.00413 0.00332 0.00718 2.72834 R9 2.69431 -0.01176 -0.00878 -0.03475 -0.04555 2.64876 R10 2.58049 -0.00130 -0.00482 -0.00314 -0.00771 2.57278 R11 2.05885 0.00112 -0.00010 0.00090 0.00080 2.05965 R12 2.05294 -0.00033 -0.00040 -0.00018 -0.00058 2.05236 R13 2.04217 -0.00168 0.00147 -0.00332 -0.00184 2.04033 R14 4.60765 -0.01878 0.00000 0.00000 0.00000 4.60765 R15 2.05241 -0.00550 0.00202 -0.00599 -0.00397 2.04844 R16 2.03658 0.00620 -0.00216 0.00247 0.00030 2.03688 R17 3.70394 -0.02298 0.00000 0.00000 0.00000 3.70394 R18 2.06505 -0.00604 0.00025 -0.00803 -0.00778 2.05727 R19 2.81940 -0.01146 -0.00643 -0.02808 -0.03507 2.78434 R20 2.71520 -0.01159 -0.00223 -0.00756 -0.00978 2.70542 A1 2.08646 0.00625 -0.00024 0.00537 0.00509 2.09155 A2 2.11014 -0.00154 0.00115 0.00252 0.00368 2.11381 A3 2.08655 -0.00471 -0.00091 -0.00783 -0.00874 2.07781 A4 2.13192 -0.00169 -0.00083 -0.00157 -0.00301 2.12890 A5 2.10557 0.00097 0.00213 0.00523 0.00768 2.11326 A6 2.04554 0.00072 -0.00127 -0.00374 -0.00473 2.04081 A7 2.05988 -0.00446 0.00165 -0.00788 -0.00578 2.05409 A8 2.08252 -0.00015 0.00400 0.01269 0.01883 2.10136 A9 2.13531 0.00474 -0.00659 -0.00219 -0.01216 2.12315 A10 2.07436 -0.00230 -0.00234 0.00872 0.00730 2.08166 A11 2.18816 -0.00436 -0.00536 -0.03004 -0.04061 2.14755 A12 2.01833 0.00658 0.00758 0.02052 0.03218 2.05051 A13 2.13372 -0.00303 0.00154 -0.00665 -0.00602 2.12770 A14 2.06178 0.00105 -0.00351 -0.00078 -0.00389 2.05789 A15 2.08649 0.00205 0.00178 0.00790 0.01008 2.09657 A16 2.07610 0.00528 -0.00020 0.00234 0.00209 2.07819 A17 2.09177 -0.00406 -0.00117 -0.00576 -0.00691 2.08486 A18 2.11530 -0.00122 0.00137 0.00339 0.00479 2.12009 A19 2.08440 0.00319 0.00176 0.00373 0.00492 2.08932 A20 2.04763 0.00638 -0.00066 -0.00042 -0.00164 2.04599 A21 2.08209 -0.00924 0.00997 -0.02028 -0.01092 2.07117 A22 1.95465 0.01161 -0.01419 0.03431 0.01895 1.97360 A23 1.87309 -0.00894 -0.00334 -0.08700 -0.10195 1.77113 A24 2.16928 -0.00338 0.00722 -0.00454 0.00289 2.17217 A25 1.72028 -0.00368 0.01995 0.00159 0.03042 1.75070 A26 2.11204 -0.00702 0.00639 -0.00639 -0.00090 2.11113 A27 1.42262 0.00636 -0.01173 0.00961 -0.00182 1.42080 A28 2.29423 -0.00843 0.02203 0.01314 0.03516 2.32939 A29 2.13235 -0.00424 0.00985 0.00647 0.00606 2.13841 D1 -0.05190 0.00036 -0.00427 0.00879 0.00389 -0.04801 D2 3.10947 0.00073 -0.00569 0.01411 0.00721 3.11669 D3 3.09878 0.00008 -0.00200 0.00159 -0.00034 3.09845 D4 -0.02303 0.00045 -0.00343 0.00691 0.00299 -0.02004 D5 -0.01997 -0.00051 0.00056 -0.00879 -0.00776 -0.02773 D6 3.12775 0.00004 0.00000 -0.00360 -0.00306 3.12469 D7 3.11265 -0.00022 -0.00168 -0.00164 -0.00356 3.10909 D8 -0.02281 0.00033 -0.00224 0.00356 0.00114 -0.02167 D9 0.06146 -0.00014 0.00170 -0.00160 -0.00021 0.06125 D10 3.09350 0.00148 -0.01356 0.02441 0.00825 3.10174 D11 -3.09927 -0.00050 0.00313 -0.00665 -0.00327 -3.10254 D12 -0.06723 0.00113 -0.01213 0.01935 0.00519 -0.06205 D13 -0.00037 -0.00078 0.00444 -0.00607 -0.00031 -0.00068 D14 3.06448 -0.00180 0.00258 -0.01827 -0.01522 3.04926 D15 -3.02889 -0.00211 0.02001 -0.03388 -0.01095 -3.03984 D16 0.03596 -0.00313 0.01815 -0.04608 -0.02585 0.01011 D17 2.73715 -0.00316 0.07944 0.03008 0.11050 2.84764 D18 -0.01136 -0.00195 0.05174 0.08077 0.13327 0.12191 D19 -0.51894 -0.00208 0.06363 0.05694 0.11981 -0.39913 D20 3.01574 -0.00087 0.03593 0.10763 0.14259 -3.12486 D21 -0.07173 0.00118 -0.00840 0.00656 -0.00338 -0.07510 D22 3.12287 -0.00026 -0.00248 -0.00419 -0.00768 3.11519 D23 3.13927 0.00254 -0.00628 0.01976 0.01381 -3.13011 D24 0.05068 0.00110 -0.00037 0.00900 0.00950 0.06018 D25 -2.55273 -0.00144 -0.05472 -0.12791 -0.17760 -2.73034 D26 -0.68332 -0.00514 -0.03930 -0.15570 -0.18722 -0.87053 D27 0.91295 -0.00444 -0.05357 -0.20518 -0.25830 0.65465 D28 0.51430 -0.00276 -0.05683 -0.14013 -0.19316 0.32114 D29 2.38372 -0.00646 -0.04141 -0.16793 -0.20277 2.18094 D30 -2.30320 -0.00576 -0.05568 -0.21741 -0.27386 -2.57706 D31 0.08223 -0.00031 0.00584 0.00079 0.00721 0.08944 D32 -3.06558 -0.00088 0.00640 -0.00452 0.00237 -3.06322 D33 -3.11310 0.00112 -0.00022 0.01143 0.01119 -3.10192 D34 0.02227 0.00055 0.00034 0.00613 0.00634 0.02861 D35 -0.18002 -0.00056 0.04438 0.16633 0.21606 0.03604 D36 1.85048 0.00772 0.03627 0.17655 0.21586 2.06633 D37 -2.33334 0.00147 0.04061 0.17077 0.21241 -2.12094 D38 -0.91479 -0.00843 -0.02422 -0.00862 -0.03284 -0.94763 Item Value Threshold Converged? Maximum Force 0.041197 0.000450 NO RMS Force 0.006409 0.000300 NO Maximum Displacement 0.869301 0.001800 NO RMS Displacement 0.174092 0.001200 NO Predicted change in Energy=-7.616165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919353 -1.026214 -0.434975 2 6 0 1.780814 -1.529631 0.109633 3 6 0 0.712303 -0.667831 0.597313 4 6 0 0.858214 0.710941 0.420703 5 6 0 2.044543 1.217964 -0.227397 6 6 0 3.068301 0.399892 -0.596514 7 1 0 -1.126331 -0.613668 1.708223 8 1 0 3.726733 -1.682661 -0.758898 9 1 0 1.636922 -2.607051 0.220165 10 6 0 -0.465738 -1.221472 1.108277 11 6 0 -0.144731 1.633809 0.747935 12 1 0 2.123907 2.294762 -0.376176 13 1 0 3.987342 0.796510 -1.017930 14 1 0 -0.059032 2.561124 0.205212 15 16 0 -1.636874 -0.427596 -0.877506 16 8 0 -1.703507 0.848351 -0.143716 17 1 0 -0.495422 -2.298143 1.230460 18 1 0 -0.801189 1.549394 1.612296 19 8 0 -0.808376 -0.910144 -1.940683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358785 0.000000 3 C 2.462747 1.456793 0.000000 4 C 2.828106 2.442974 1.397674 0.000000 5 C 2.417585 2.780723 2.451781 1.443773 0.000000 6 C 1.442934 2.424733 2.848856 2.452747 1.361459 7 H 4.596852 3.441798 2.148868 2.711221 4.141973 8 H 1.089822 2.136438 3.457742 3.917805 3.394979 9 H 2.138430 1.092591 2.181224 3.414041 3.872623 10 C 3.725399 2.477751 1.398351 2.441276 3.746517 11 C 4.226536 3.757993 2.460638 1.401665 2.432513 12 H 3.415417 3.870363 3.423048 2.178413 1.089921 13 H 2.191521 3.398691 3.934359 3.445059 2.139401 14 H 4.706337 4.486474 3.342881 2.076284 2.533033 15 S 4.616642 3.724180 2.784140 3.034317 4.084525 16 O 4.996965 4.226048 2.946875 2.626760 3.767160 17 H 4.006515 2.651059 2.125416 3.397444 4.576000 18 H 4.966639 4.290120 2.870006 2.208283 3.404776 19 O 4.022013 3.360277 2.968602 3.313847 3.950106 6 7 8 9 10 6 C 0.000000 7 H 4.892245 0.000000 8 H 2.190190 5.548123 0.000000 9 H 3.428924 3.717992 2.486036 0.000000 10 C 4.245536 1.079696 4.612576 2.670160 0.000000 11 C 3.695088 2.633789 5.315803 4.630089 2.895777 12 H 2.128606 4.834018 4.305279 4.961910 4.612349 13 H 1.086063 5.964073 2.506253 4.317590 5.331317 14 H 3.885087 3.671168 5.768123 5.439349 3.910112 15 S 4.785642 2.642209 5.509768 4.083215 2.438265 16 O 4.814177 2.429055 6.022623 4.819822 2.717301 17 H 4.828804 1.861119 4.707755 2.379708 1.083988 18 H 4.601429 2.189465 6.047381 5.015820 2.836241 19 O 4.307158 3.674712 4.749801 3.678076 3.083907 11 12 13 14 15 11 C 0.000000 12 H 2.616716 0.000000 13 H 4.570928 2.475682 0.000000 14 H 1.077871 2.274682 4.580729 0.000000 15 S 3.019593 4.669694 5.757601 3.548847 0.000000 16 O 1.960043 4.098200 5.757839 2.399926 1.473407 17 H 3.976942 5.526024 5.892988 4.985384 3.040621 18 H 1.088661 3.614661 5.514975 1.885280 3.287244 19 O 3.760424 4.617075 5.173302 4.149227 1.431645 16 17 18 19 16 O 0.000000 17 H 3.639815 0.000000 18 H 2.095046 3.878509 0.000000 19 O 2.668830 3.475720 4.321231 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598826 -0.956494 0.139848 2 6 0 -1.502292 -1.282682 -0.593305 3 6 0 -0.456744 -0.312868 -0.890859 4 6 0 -0.575825 0.962639 -0.331938 5 6 0 -1.713542 1.263421 0.504491 6 6 0 -2.721349 0.368648 0.697562 7 1 0 1.309333 0.057675 -2.057608 8 1 0 -3.391701 -1.682051 0.320480 9 1 0 -1.377709 -2.286797 -1.005599 10 6 0 0.680752 -0.696358 -1.608093 11 6 0 0.415007 1.946442 -0.454615 12 1 0 -1.771343 2.256801 0.949220 13 1 0 -3.607730 0.627606 1.269230 14 1 0 0.373832 2.687383 0.327124 15 16 0 1.982593 -0.473807 0.441496 16 8 0 2.017554 0.955504 0.085435 17 1 0 0.690638 -1.697278 -2.024138 18 1 0 1.015151 2.108103 -1.348413 19 8 0 1.216814 -1.236381 1.380468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6977508 0.8397344 0.7387997 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5652930586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998432 -0.049982 0.022938 0.010493 Ang= -6.42 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) = 0.108722490751E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 1.0003 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 -0.001490997 0.000171429 0.000928249 2 6 0.002283837 -0.006522709 0.002198288 3 6 -0.012265827 -0.039898295 0.012628044 4 6 -0.002893677 0.038662341 0.000861003 5 6 0.011422855 0.002367079 -0.005356785 6 6 -0.002635648 0.000410746 0.000226656 7 1 -0.003217127 -0.006470076 0.000871120 8 1 -0.000019197 0.001331225 -0.000652231 9 1 0.000443431 0.001577083 -0.000406363 10 6 0.015976329 0.004375146 -0.015008425 11 6 -0.001696689 -0.016582313 -0.005280371 12 1 -0.000354326 0.000657462 -0.000159467 13 1 0.000001726 -0.001369031 -0.000642497 14 1 -0.009479050 0.010709401 0.004828895 15 16 0.008461473 -0.010953836 0.019581934 16 8 0.009644518 0.008877937 -0.014081771 17 1 -0.008436248 0.004031014 -0.000149565 18 1 0.001791986 0.001753005 -0.002806360 19 8 -0.007537368 0.006872392 0.002419645 ------------------------------------------------------------------- Cartesian Forces: Max 0.039898295 RMS 0.010160228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042342209 RMS 0.006261151 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.11D-03 DEPred=-7.62D-03 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 7.17D-01 DXNew= 3.3941D+00 2.1504D+00 Trust test= 8.03D-01 RLast= 7.17D-01 DXMaxT set to 2.15D+00 ITU= 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00741 0.01481 0.01574 0.01819 Eigenvalues --- 0.02060 0.02071 0.02109 0.02128 0.02132 Eigenvalues --- 0.02164 0.02515 0.03524 0.05686 0.08315 Eigenvalues --- 0.09370 0.12048 0.13678 0.15195 0.15812 Eigenvalues --- 0.15998 0.16001 0.16059 0.16409 0.20287 Eigenvalues --- 0.21952 0.21983 0.22933 0.23739 0.24461 Eigenvalues --- 0.25651 0.27792 0.32138 0.32442 0.32535 Eigenvalues --- 0.32783 0.34512 0.34827 0.34948 0.34984 Eigenvalues --- 0.35015 0.36151 0.40416 0.42040 0.43392 Eigenvalues --- 0.44368 0.45854 0.46117 0.887191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.80494459D-02 EMin= 5.67497166D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.09996572 RMS(Int)= 0.01180366 Iteration 2 RMS(Cart)= 0.01908333 RMS(Int)= 0.00161212 Iteration 3 RMS(Cart)= 0.00030150 RMS(Int)= 0.00159476 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00159476 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159476 Iteration 1 RMS(Cart)= 0.00004723 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56773 0.00006 -0.00031 -0.00647 -0.00669 2.56104 R2 2.72675 0.00175 0.00110 0.03897 0.04024 2.76699 R3 2.05947 -0.00062 -0.00002 -0.00481 -0.00482 2.05464 R4 2.75294 0.00149 0.00079 0.03128 0.03199 2.78493 R5 2.06470 -0.00165 0.00001 -0.00879 -0.00878 2.05592 R6 2.64122 0.04234 0.00099 0.25042 0.25113 2.89235 R7 2.64250 -0.00948 -0.00098 -0.09365 -0.09462 2.54788 R8 2.72834 0.00939 0.00054 0.04586 0.04635 2.77469 R9 2.64876 0.00316 -0.00345 -0.13030 -0.13387 2.51490 R10 2.57278 -0.00042 -0.00058 -0.02594 -0.02644 2.54634 R11 2.05965 0.00065 0.00006 0.00688 0.00694 2.06660 R12 2.05236 -0.00025 -0.00004 -0.00336 -0.00341 2.04896 R13 2.04033 -0.00119 -0.00014 -0.01851 -0.01865 2.02168 R14 4.60765 -0.00672 0.00000 0.00000 0.00000 4.60765 R15 2.04844 -0.00379 -0.00030 -0.03215 -0.03245 2.01599 R16 2.03688 0.00603 0.00002 0.04905 0.04907 2.08595 R17 3.70394 -0.00975 0.00000 0.00000 0.00000 3.70394 R18 2.05727 -0.00344 -0.00059 -0.05568 -0.05627 2.00100 R19 2.78434 -0.00670 -0.00266 -0.07343 -0.07609 2.70824 R20 2.70542 -0.00848 -0.00074 -0.04730 -0.04804 2.65737 A1 2.09155 0.00562 0.00039 0.04068 0.04109 2.13264 A2 2.11381 -0.00154 0.00028 0.00965 0.00987 2.12368 A3 2.07781 -0.00409 -0.00066 -0.05039 -0.05108 2.02673 A4 2.12890 -0.00114 -0.00023 -0.02275 -0.02350 2.10541 A5 2.11326 0.00029 0.00058 0.02030 0.02069 2.13395 A6 2.04081 0.00087 -0.00036 0.00334 0.00277 2.04358 A7 2.05409 -0.00186 -0.00044 -0.01433 -0.01514 2.03895 A8 2.10136 -0.00337 0.00143 -0.01243 -0.01063 2.09073 A9 2.12315 0.00496 -0.00092 0.02682 0.02588 2.14902 A10 2.08166 -0.00687 0.00055 -0.02072 -0.02054 2.06112 A11 2.14755 0.00302 -0.00308 -0.01560 -0.01881 2.12874 A12 2.05051 0.00380 0.00244 0.03756 0.04039 2.09091 A13 2.12770 -0.00127 -0.00046 -0.01911 -0.01983 2.10787 A14 2.05789 0.00031 -0.00029 -0.01614 -0.01637 2.04152 A15 2.09657 0.00097 0.00076 0.03589 0.03675 2.13332 A16 2.07819 0.00556 0.00016 0.03982 0.04002 2.11821 A17 2.08486 -0.00414 -0.00052 -0.04796 -0.04851 2.03635 A18 2.12009 -0.00142 0.00036 0.00817 0.00852 2.12860 A19 2.08932 0.00545 0.00037 0.09722 0.09766 2.18698 A20 2.04599 0.00745 -0.00012 0.04848 0.04843 2.09441 A21 2.07117 -0.00994 -0.00083 -0.17411 -0.17486 1.89631 A22 1.97360 0.00811 0.00144 0.16215 0.15818 2.13178 A23 1.77113 0.00341 -0.00773 0.05512 0.04291 1.81405 A24 2.17217 -0.00055 0.00022 -0.07384 -0.07579 2.09638 A25 1.75070 0.00004 0.00231 0.02527 0.01911 1.76982 A26 2.11113 -0.00758 -0.00007 -0.12661 -0.12916 1.98198 A27 1.42080 -0.00462 -0.00014 0.04283 0.04535 1.46615 A28 2.32939 -0.00621 0.00267 -0.04257 -0.03991 2.28948 A29 2.13841 0.00064 0.00046 0.03477 0.03473 2.17314 D1 -0.04801 -0.00028 0.00029 0.02974 0.03103 -0.01698 D2 3.11669 -0.00176 0.00055 -0.01785 -0.01685 3.09983 D3 3.09845 0.00087 -0.00003 0.04298 0.04400 -3.14073 D4 -0.02004 -0.00062 0.00023 -0.00460 -0.00388 -0.02392 D5 -0.02773 0.00072 -0.00059 0.01265 0.01266 -0.01507 D6 3.12469 0.00082 -0.00023 0.00945 0.00956 3.13425 D7 3.10909 -0.00039 -0.00027 -0.00015 0.00052 3.10961 D8 -0.02167 -0.00029 0.00009 -0.00336 -0.00259 -0.02426 D9 0.06125 -0.00121 -0.00002 -0.06029 -0.05967 0.00158 D10 3.10174 -0.00391 0.00063 -0.05795 -0.05701 3.04473 D11 -3.10254 0.00022 -0.00025 -0.01435 -0.01394 -3.11648 D12 -0.06205 -0.00249 0.00039 -0.01200 -0.01128 -0.07333 D13 -0.00068 0.00139 -0.00002 0.04279 0.04302 0.04234 D14 3.04926 0.00086 -0.00115 0.06117 0.05985 3.10911 D15 -3.03984 0.00465 -0.00083 0.04287 0.04261 -2.99723 D16 0.01011 0.00411 -0.00196 0.06125 0.05944 0.06955 D17 2.84764 0.00253 0.00838 -0.13478 -0.12623 2.72141 D18 0.12191 -0.00268 0.01011 -0.01954 -0.00924 0.11267 D19 -0.39913 -0.00070 0.00909 -0.13488 -0.12599 -0.52511 D20 -3.12486 -0.00591 0.01081 -0.01964 -0.00899 -3.13385 D21 -0.07510 -0.00046 -0.00026 0.00084 0.00032 -0.07478 D22 3.11519 -0.00064 -0.00058 -0.01541 -0.01574 3.09946 D23 -3.13011 0.00005 0.00105 -0.01395 -0.01313 3.13995 D24 0.06018 -0.00013 0.00072 -0.03019 -0.02918 0.03100 D25 -2.73034 0.00126 -0.01347 -0.10881 -0.12519 -2.85553 D26 -0.87053 0.00577 -0.01420 0.00268 -0.00649 -0.87702 D27 0.65465 0.00233 -0.01959 0.07980 0.05864 0.71329 D28 0.32114 0.00021 -0.01465 -0.09356 -0.11114 0.21001 D29 2.18094 0.00472 -0.01538 0.01794 0.00756 2.18851 D30 -2.57706 0.00128 -0.02077 0.09505 0.07270 -2.50436 D31 0.08944 -0.00029 0.00055 -0.02812 -0.02742 0.06202 D32 -3.06322 -0.00041 0.00018 -0.02520 -0.02450 -3.08772 D33 -3.10192 -0.00012 0.00085 -0.01298 -0.01206 -3.11397 D34 0.02861 -0.00024 0.00048 -0.01006 -0.00913 0.01948 D35 0.03604 0.00312 0.01639 0.07097 0.08863 0.12467 D36 2.06633 0.01280 0.01637 0.26831 0.28425 2.35058 D37 -2.12094 0.00451 0.01611 0.14282 0.15846 -1.96248 D38 -0.94763 -0.01124 -0.00249 -0.24132 -0.24381 -1.19145 Item Value Threshold Converged? Maximum Force 0.042357 0.000450 NO RMS Force 0.006203 0.000300 NO Maximum Displacement 0.603082 0.001800 NO RMS Displacement 0.113172 0.001200 NO Predicted change in Energy=-2.083734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945259 -1.028011 -0.355147 2 6 0 1.829909 -1.572051 0.189555 3 6 0 0.701843 -0.717721 0.601177 4 6 0 0.859619 0.788541 0.380016 5 6 0 2.086367 1.267285 -0.269445 6 6 0 3.080407 0.412437 -0.580546 7 1 0 -1.157983 -0.813984 1.678860 8 1 0 3.787057 -1.642187 -0.665500 9 1 0 1.712722 -2.645456 0.322564 10 6 0 -0.442323 -1.282737 1.036497 11 6 0 -0.109186 1.650095 0.680421 12 1 0 2.162175 2.342336 -0.455105 13 1 0 4.014026 0.751602 -1.015224 14 1 0 -0.118511 2.682716 0.290467 15 16 0 -1.742443 -0.387976 -0.822057 16 8 0 -1.697581 0.894828 -0.184647 17 1 0 -0.494852 -2.338522 1.180229 18 1 0 -0.671759 1.528224 1.569182 19 8 0 -1.127513 -0.861081 -1.994872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355244 0.000000 3 C 2.458404 1.473719 0.000000 4 C 2.861856 2.559324 1.530566 0.000000 5 C 2.452228 2.887609 2.571991 1.468300 0.000000 6 C 1.464227 2.468805 2.886399 2.448680 1.347466 7 H 4.584712 3.423477 2.151654 2.885446 4.318955 8 H 1.087270 2.136929 3.460875 3.946066 3.393263 9 H 2.143495 1.087944 2.194462 3.538845 3.974875 10 C 3.671140 2.442141 1.348281 2.533024 3.821305 11 C 4.192169 3.792528 2.504116 1.330827 2.422651 12 H 3.461568 3.981007 3.551374 2.192797 1.093596 13 H 2.178299 3.408991 3.967647 3.449397 2.130254 14 H 4.855203 4.680766 3.511765 2.133695 2.679260 15 S 4.754176 3.897062 2.847605 3.098370 4.207737 16 O 5.028155 4.320730 2.995842 2.620956 3.803180 17 H 3.988631 2.640724 2.096276 3.500494 4.665414 18 H 4.829099 4.215854 2.805010 2.075178 3.325040 19 O 4.393635 3.744802 3.179082 3.508566 4.223277 6 7 8 9 10 6 C 0.000000 7 H 4.957113 0.000000 8 H 2.174408 5.534922 0.000000 9 H 3.469421 3.665347 2.507127 0.000000 10 C 4.230611 1.069826 4.573145 2.647814 0.000000 11 C 3.646278 2.858065 5.275541 4.679654 2.973091 12 H 2.140887 5.053673 4.308240 5.068022 4.706319 13 H 1.084260 6.038114 2.429825 4.315748 5.311039 14 H 4.018197 3.903209 5.905262 5.634169 4.047991 15 S 4.894780 2.603395 5.672118 4.283052 2.438265 16 O 4.818569 2.585317 6.062089 4.941765 2.794398 17 H 4.842580 1.735682 4.714482 2.388132 1.066818 18 H 4.465990 2.394656 5.909852 4.965824 2.870173 19 O 4.618307 3.674160 5.150762 4.076939 3.136316 11 12 13 14 15 11 C 0.000000 12 H 2.632052 0.000000 13 H 4.547898 2.504699 0.000000 14 H 1.103837 2.423482 4.744669 0.000000 15 S 3.013088 4.778629 5.871361 3.647466 0.000000 16 O 1.960043 4.131119 5.773458 2.432228 1.433140 17 H 4.038268 5.625348 5.890573 5.113329 3.061088 18 H 1.058885 3.576548 5.407298 1.809433 3.245952 19 O 3.807911 4.843017 5.476849 4.335822 1.406222 16 17 18 19 16 O 0.000000 17 H 3.709986 0.000000 18 H 2.128242 3.890283 0.000000 19 O 2.585557 3.558701 4.314970 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.644902 -0.967787 0.252879 2 6 0 -1.588552 -1.404285 -0.475324 3 6 0 -0.500491 -0.482411 -0.846968 4 6 0 -0.629683 0.966303 -0.370347 5 6 0 -1.787334 1.320191 0.460625 6 6 0 -2.751473 0.415545 0.720850 7 1 0 1.248698 -0.382662 -2.095969 8 1 0 -3.456438 -1.633192 0.537134 9 1 0 -1.489431 -2.440614 -0.791265 10 6 0 0.594785 -0.957022 -1.473847 11 6 0 0.310375 1.875560 -0.616605 12 1 0 -1.840277 2.350059 0.824660 13 1 0 -3.638253 0.669681 1.290637 14 1 0 0.361293 2.831371 -0.066796 15 16 0 2.068858 -0.361317 0.374769 16 8 0 1.969899 1.007271 -0.038831 17 1 0 0.628606 -1.974926 -1.791380 18 1 0 0.785868 1.905418 -1.562254 19 8 0 1.565333 -1.024851 1.507749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6856640 0.7955804 0.7004322 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 341.4596048448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998167 0.055780 -0.019568 -0.012965 Ang= 6.94 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) = 0.119640730532E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0003 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 -0.002975454 0.007284082 -0.000077519 2 6 -0.001859315 0.014134061 -0.004159317 3 6 0.029345187 0.042670901 -0.013003225 4 6 0.039673404 -0.066306566 -0.014388950 5 6 -0.010966212 -0.007031753 0.001259361 6 6 0.002402731 -0.012389127 0.000521972 7 1 -0.006645560 0.007263128 -0.000882235 8 1 0.000836661 -0.001401273 0.000331937 9 1 0.001004089 0.000828817 0.000773497 10 6 -0.005816784 -0.000947781 0.012126965 11 6 -0.017324651 0.038203948 0.016305671 12 1 0.000149190 -0.002532057 0.000296162 13 1 0.001502732 0.000621584 -0.000830468 14 1 -0.002195819 -0.007376191 0.001476592 15 16 -0.004854266 -0.013122418 0.012728318 16 8 -0.003654191 0.018156918 -0.002588462 17 1 -0.004321623 -0.010769358 -0.004796602 18 1 -0.019272205 -0.001623476 0.009049435 19 8 0.004972084 -0.005663438 -0.014143132 ------------------------------------------------------------------- Cartesian Forces: Max 0.066306566 RMS 0.015447250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055656700 RMS 0.009481305 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 1.09D-03 DEPred=-2.08D-02 R=-5.24D-02 Trust test=-5.24D-02 RLast= 6.99D-01 DXMaxT set to 1.08D+00 ITU= -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52756. Iteration 1 RMS(Cart)= 0.05966606 RMS(Int)= 0.00208947 Iteration 2 RMS(Cart)= 0.00215548 RMS(Int)= 0.00039228 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00039228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039228 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56104 -0.00766 0.00353 0.00000 0.00351 2.56455 R2 2.76699 -0.01482 -0.02123 0.00000 -0.02126 2.74573 R3 2.05464 0.00134 0.00254 0.00000 0.00254 2.05719 R4 2.78493 -0.00701 -0.01687 0.00000 -0.01685 2.76807 R5 2.05592 -0.00083 0.00463 0.00000 0.00463 2.06055 R6 2.89235 -0.04460 -0.13248 0.00000 -0.13246 2.75989 R7 2.54788 0.01805 0.04992 0.00000 0.04992 2.59780 R8 2.77469 -0.00609 -0.02445 0.00000 -0.02444 2.75024 R9 2.51490 0.05566 0.07062 0.00000 0.07062 2.58551 R10 2.54634 0.00297 0.01395 0.00000 0.01394 2.56028 R11 2.06660 -0.00253 -0.00366 0.00000 -0.00366 2.06293 R12 2.04896 0.00182 0.00180 0.00000 0.00180 2.05075 R13 2.02168 0.00710 0.00984 0.00000 0.00984 2.03152 R14 4.60765 -0.00262 0.00000 0.00000 0.00000 4.60765 R15 2.01599 0.01022 0.01712 0.00000 0.01712 2.03311 R16 2.08595 -0.00740 -0.02589 0.00000 -0.02589 2.06006 R17 3.70394 0.00652 0.00000 0.00000 0.00000 3.70394 R18 2.00100 0.01802 0.02968 0.00000 0.02968 2.03069 R19 2.70824 0.01751 0.04014 0.00000 0.04014 2.74839 R20 2.65737 0.01588 0.02534 0.00000 0.02534 2.68272 A1 2.13264 -0.00598 -0.02168 0.00000 -0.02168 2.11096 A2 2.12368 0.00213 -0.00521 0.00000 -0.00519 2.11849 A3 2.02673 0.00386 0.02695 0.00000 0.02695 2.05369 A4 2.10541 0.00472 0.01240 0.00000 0.01252 2.11792 A5 2.13395 -0.00287 -0.01092 0.00000 -0.01086 2.12309 A6 2.04358 -0.00184 -0.00146 0.00000 -0.00140 2.04217 A7 2.03895 0.00426 0.00799 0.00000 0.00809 2.04705 A8 2.09073 0.00585 0.00561 0.00000 0.00555 2.09628 A9 2.14902 -0.01021 -0.01365 0.00000 -0.01370 2.13533 A10 2.06112 -0.00128 0.01083 0.00000 0.01094 2.07207 A11 2.12874 -0.00396 0.00992 0.00000 0.00987 2.13861 A12 2.09091 0.00518 -0.02131 0.00000 -0.02134 2.06957 A13 2.10787 0.00421 0.01046 0.00000 0.01052 2.11838 A14 2.04152 -0.00175 0.00863 0.00000 0.00862 2.05015 A15 2.13332 -0.00246 -0.01939 0.00000 -0.01940 2.11391 A16 2.11821 -0.00595 -0.02111 0.00000 -0.02112 2.09708 A17 2.03635 0.00304 0.02559 0.00000 0.02560 2.06195 A18 2.12860 0.00290 -0.00449 0.00000 -0.00449 2.12411 A19 2.18698 -0.00278 -0.05152 0.00000 -0.05155 2.13543 A20 2.09441 0.00522 -0.02555 0.00000 -0.02558 2.06884 A21 1.89631 0.00187 0.09225 0.00000 0.09222 1.98853 A22 2.13178 -0.00372 -0.08345 0.00000 -0.08221 2.04957 A23 1.81405 0.00208 -0.02264 0.00000 -0.02181 1.79223 A24 2.09638 0.00934 0.03998 0.00000 0.04052 2.13690 A25 1.76982 -0.00310 -0.01008 0.00000 -0.00781 1.76200 A26 1.98198 -0.00266 0.06814 0.00000 0.06869 2.05067 A27 1.46615 -0.00585 -0.02392 0.00000 -0.02450 1.44165 A28 2.28948 0.00265 0.02105 0.00000 0.02105 2.31054 A29 2.17314 0.00248 -0.01832 0.00000 -0.01835 2.15479 D1 -0.01698 -0.00058 -0.01637 0.00000 -0.01663 -0.03361 D2 3.09983 0.00015 0.00889 0.00000 0.00877 3.10860 D3 -3.14073 -0.00060 -0.02321 0.00000 -0.02348 3.11898 D4 -0.02392 0.00014 0.00205 0.00000 0.00192 -0.02200 D5 -0.01507 0.00012 -0.00668 0.00000 -0.00683 -0.02190 D6 3.13425 0.00027 -0.00504 0.00000 -0.00512 3.12913 D7 3.10961 0.00012 -0.00027 0.00000 -0.00051 3.10910 D8 -0.02426 0.00028 0.00136 0.00000 0.00120 -0.02306 D9 0.00158 0.00064 0.03148 0.00000 0.03132 0.03290 D10 3.04473 -0.00116 0.03008 0.00000 0.02997 3.07470 D11 -3.11648 -0.00004 0.00736 0.00000 0.00720 -3.10929 D12 -0.07333 -0.00184 0.00595 0.00000 0.00585 -0.06748 D13 0.04234 -0.00021 -0.02269 0.00000 -0.02274 0.01959 D14 3.10911 -0.00097 -0.03158 0.00000 -0.03153 3.07758 D15 -2.99723 0.00063 -0.02248 0.00000 -0.02258 -3.01981 D16 0.06955 -0.00013 -0.03136 0.00000 -0.03137 0.03818 D17 2.72141 0.00552 0.06660 0.00000 0.06657 2.78798 D18 0.11267 -0.00533 0.00487 0.00000 0.00484 0.11751 D19 -0.52511 0.00453 0.06646 0.00000 0.06650 -0.45861 D20 -3.13385 -0.00631 0.00474 0.00000 0.00477 -3.12908 D21 -0.07478 -0.00046 -0.00017 0.00000 -0.00013 -0.07491 D22 3.09946 -0.00038 0.00830 0.00000 0.00823 3.10768 D23 3.13995 0.00069 0.00692 0.00000 0.00699 -3.13625 D24 0.03100 0.00076 0.01540 0.00000 0.01534 0.04634 D25 -2.85553 0.00225 0.06605 0.00000 0.06694 -2.78859 D26 -0.87702 -0.00214 0.00342 0.00000 0.00225 -0.87477 D27 0.71329 -0.00542 -0.03094 0.00000 -0.03061 0.68268 D28 0.21001 0.00120 0.05863 0.00000 0.05951 0.26951 D29 2.18851 -0.00319 -0.00399 0.00000 -0.00518 2.18333 D30 -2.50436 -0.00647 -0.03835 0.00000 -0.03804 -2.54240 D31 0.06202 0.00035 0.01447 0.00000 0.01444 0.07646 D32 -3.08772 0.00018 0.01292 0.00000 0.01280 -3.07491 D33 -3.11397 0.00029 0.00636 0.00000 0.00635 -3.10762 D34 0.01948 0.00012 0.00482 0.00000 0.00471 0.02419 D35 0.12467 0.00758 -0.04676 0.00000 -0.04695 0.07772 D36 2.35058 0.00288 -0.14996 0.00000 -0.14986 2.20073 D37 -1.96248 -0.00077 -0.08360 0.00000 -0.08349 -2.04596 D38 -1.19145 -0.00390 0.12863 0.00000 0.12863 -1.06282 Item Value Threshold Converged? Maximum Force 0.055797 0.000450 NO RMS Force 0.009561 0.000300 NO Maximum Displacement 0.321951 0.001800 NO RMS Displacement 0.059764 0.001200 NO Predicted change in Energy=-6.015957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932262 -1.027709 -0.397159 2 6 0 1.804564 -1.550690 0.147376 3 6 0 0.707587 -0.691793 0.599682 4 6 0 0.858876 0.747331 0.402165 5 6 0 2.064017 1.241239 -0.247280 6 6 0 3.074122 0.405526 -0.589135 7 1 0 -1.141972 -0.707188 1.697855 8 1 0 3.756467 -1.664228 -0.714358 9 1 0 1.673563 -2.626368 0.268698 10 6 0 -0.455033 -1.250776 1.074698 11 6 0 -0.128277 1.640982 0.716611 12 1 0 2.141278 2.317355 -0.413769 13 1 0 3.999972 0.775358 -1.017750 14 1 0 -0.086121 2.622618 0.244366 15 16 0 -1.689023 -0.409047 -0.852449 16 8 0 -1.701707 0.871603 -0.163243 17 1 0 -0.495400 -2.317617 1.207849 18 1 0 -0.740796 1.538216 1.593543 19 8 0 -0.957144 -0.886473 -1.971277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357103 0.000000 3 C 2.460834 1.464801 0.000000 4 C 2.844049 2.498028 1.460473 0.000000 5 C 2.434017 2.831596 2.508756 1.455365 0.000000 6 C 1.452977 2.445610 2.866685 2.450881 1.354841 7 H 4.592515 3.434757 2.151068 2.792460 4.225906 8 H 1.088616 2.136680 3.459479 3.931701 3.394744 9 H 2.140887 1.090396 2.187518 3.473236 3.921360 10 C 3.699985 2.460824 1.374696 2.484168 3.781980 11 C 4.210616 3.774476 2.480762 1.368195 2.427968 12 H 3.437352 3.923013 3.483895 2.185241 1.091657 13 H 2.185449 3.404090 3.950748 3.447234 2.135086 14 H 4.779861 4.582641 3.426594 2.105854 2.602502 15 S 4.684689 3.808956 2.816447 3.066441 4.144271 16 O 5.013559 4.272929 2.971693 2.625208 3.784755 17 H 3.998598 2.646246 2.111954 3.446317 4.618817 18 H 4.902879 4.255772 2.838753 2.145654 3.368055 19 O 4.198246 3.543572 3.069049 3.405947 4.077589 6 7 8 9 10 6 C 0.000000 7 H 4.923810 0.000000 8 H 2.182924 5.543410 0.000000 9 H 3.448162 3.694993 2.496117 0.000000 10 C 4.238704 1.075033 4.594387 2.659476 0.000000 11 C 3.672422 2.739401 5.297482 4.653764 2.932108 12 H 2.134489 4.938274 4.307226 5.012476 4.657030 13 H 1.085212 6.001003 2.470409 4.317275 5.322652 14 H 3.949349 3.783525 5.836239 5.536148 3.978533 15 S 4.839464 2.625301 5.589983 4.180965 2.438265 16 O 4.817380 2.503911 6.043660 4.880043 2.755210 17 H 4.835923 1.803231 4.711706 2.383639 1.075876 18 H 4.538796 2.283345 5.983931 4.992805 2.851199 19 O 4.453165 3.678157 4.939926 3.868507 3.108504 11 12 13 14 15 11 C 0.000000 12 H 2.624141 0.000000 13 H 4.560674 2.489436 0.000000 14 H 1.090139 2.342570 4.658482 0.000000 15 S 3.016703 4.721961 5.813330 3.600457 0.000000 16 O 1.960043 4.113575 5.766159 2.417089 1.454383 17 H 4.005820 5.573570 5.893060 5.049924 3.051590 18 H 1.074593 3.597598 5.465865 1.850623 3.267085 19 O 3.781506 4.721288 5.314498 4.240457 1.419634 16 17 18 19 16 O 0.000000 17 H 3.675077 0.000000 18 H 2.110454 3.882838 0.000000 19 O 2.629486 3.516849 4.316696 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.620698 -0.964808 0.195065 2 6 0 -1.543599 -1.342862 -0.538871 3 6 0 -0.478926 -0.394308 -0.874069 4 6 0 -0.602788 0.963576 -0.350820 5 6 0 -1.749047 1.289247 0.484713 6 6 0 -2.735645 0.388655 0.710882 7 1 0 1.278145 -0.147542 -2.090170 8 1 0 -3.422347 -1.663888 0.426866 9 1 0 -1.431081 -2.363478 -0.905813 10 6 0 0.638181 -0.822545 -1.551176 11 6 0 0.363548 1.914353 -0.535686 12 1 0 -1.804432 2.300797 0.891424 13 1 0 -3.621878 0.645081 1.282301 14 1 0 0.366510 2.766291 0.144457 15 16 0 2.026844 -0.417294 0.411607 16 8 0 1.995296 0.984409 0.025002 17 1 0 0.659488 -1.832810 -1.920528 18 1 0 0.904212 2.014716 -1.458919 19 8 0 1.381671 -1.138198 1.450554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6902131 0.8177076 0.7206367 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 343.0074418185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 0.026854 -0.009480 -0.006690 Ang= 3.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999510 -0.028966 0.010082 0.006284 Ang= -3.59 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) = 0.438955332208E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0001 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 -0.002325833 0.003612011 0.000607321 2 6 0.000234626 0.003810152 -0.000620799 3 6 0.006168119 0.005662498 0.000002838 4 6 0.012728041 -0.016022319 -0.004757409 5 6 0.000451756 -0.002813628 -0.001971280 6 6 -0.000430203 -0.005496467 0.000291523 7 1 -0.004385352 0.000111003 -0.000430587 8 1 0.000352068 0.000035869 -0.000212073 9 1 0.000714099 0.001240073 0.000144727 10 6 0.007801865 0.003130921 -0.001915798 11 6 -0.005065358 0.007038183 0.004051687 12 1 -0.000112410 -0.000872083 0.000025348 13 1 0.000677042 -0.000435856 -0.000699494 14 1 -0.006113569 0.001584945 0.004038472 15 16 0.002207623 -0.010751064 0.015500182 16 8 0.002720433 0.011249059 -0.009390895 17 1 -0.006589300 -0.002742992 -0.002535816 18 1 -0.007972004 0.000335503 0.002032475 19 8 -0.001061643 0.001324193 -0.004160421 ------------------------------------------------------------------- Cartesian Forces: Max 0.016022319 RMS 0.005234273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022950414 RMS 0.003711919 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00633 0.01017 0.01501 0.01645 0.01999 Eigenvalues --- 0.02064 0.02070 0.02116 0.02128 0.02134 Eigenvalues --- 0.02163 0.02517 0.04564 0.05354 0.09307 Eigenvalues --- 0.09787 0.11822 0.14303 0.15591 0.15832 Eigenvalues --- 0.15997 0.16000 0.16087 0.16321 0.20885 Eigenvalues --- 0.21994 0.22504 0.23158 0.24196 0.24593 Eigenvalues --- 0.27209 0.32041 0.32202 0.32493 0.32562 Eigenvalues --- 0.32841 0.34346 0.34869 0.34920 0.34958 Eigenvalues --- 0.35016 0.36527 0.41141 0.41639 0.44377 Eigenvalues --- 0.44952 0.45884 0.48607 0.888511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-9.67432330D-03 EMin= 6.32886422D-03 Quartic linear search produced a step of -0.00037. Iteration 1 RMS(Cart)= 0.06275393 RMS(Int)= 0.00532230 Iteration 2 RMS(Cart)= 0.00835588 RMS(Int)= 0.00181851 Iteration 3 RMS(Cart)= 0.00007676 RMS(Int)= 0.00181799 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00181799 Iteration 1 RMS(Cart)= 0.00025182 RMS(Int)= 0.00003906 Iteration 2 RMS(Cart)= 0.00001592 RMS(Int)= 0.00004020 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00004034 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56455 -0.00396 0.00000 -0.00814 -0.00810 2.55645 R2 2.74573 -0.00671 -0.00001 -0.00762 -0.00756 2.73817 R3 2.05719 0.00031 0.00000 0.00038 0.00038 2.05757 R4 2.76807 -0.00283 -0.00001 -0.00337 -0.00340 2.76467 R5 2.06055 -0.00129 0.00000 -0.00421 -0.00421 2.05634 R6 2.75989 -0.00678 -0.00004 0.01176 0.01115 2.77104 R7 2.59780 0.00072 0.00002 0.00434 0.00441 2.60220 R8 2.75024 0.00155 -0.00001 0.00686 0.00680 2.75704 R9 2.58551 0.02295 0.00002 0.04827 0.04778 2.63329 R10 2.56028 0.00070 0.00000 -0.00181 -0.00178 2.55850 R11 2.06293 -0.00087 0.00000 -0.00157 -0.00157 2.06136 R12 2.05075 0.00071 0.00000 0.00176 0.00176 2.05251 R13 2.03152 0.00261 0.00000 0.01152 0.01152 2.04304 R14 4.60765 -0.00515 0.00000 0.00000 0.00000 4.60765 R15 2.03311 0.00265 0.00001 0.00950 0.00950 2.04261 R16 2.06006 -0.00056 -0.00001 0.00570 0.00569 2.06576 R17 3.70394 -0.00147 0.00000 0.00000 0.00000 3.70394 R18 2.03069 0.00617 0.00001 0.01430 0.01431 2.04500 R19 2.74839 0.00328 0.00001 0.00777 0.00777 2.75615 R20 2.68272 0.00229 0.00001 -0.00443 -0.00443 2.67829 A1 2.11096 -0.00065 -0.00001 -0.00007 -0.00010 2.11086 A2 2.11849 0.00060 0.00000 0.00654 0.00653 2.12502 A3 2.05369 0.00004 0.00001 -0.00653 -0.00652 2.04717 A4 2.11792 0.00160 0.00000 0.00449 0.00441 2.12233 A5 2.12309 -0.00121 0.00000 -0.00097 -0.00093 2.12216 A6 2.04217 -0.00040 0.00000 -0.00352 -0.00348 2.03869 A7 2.04705 0.00178 0.00000 0.00129 0.00130 2.04834 A8 2.09628 0.00105 0.00000 0.00510 0.00528 2.10156 A9 2.13533 -0.00301 0.00000 -0.01050 -0.01168 2.12364 A10 2.07207 -0.00345 0.00000 -0.01188 -0.01161 2.06046 A11 2.13861 -0.00074 0.00000 -0.01991 -0.02146 2.11715 A12 2.06957 0.00413 -0.00001 0.02951 0.03031 2.09988 A13 2.11838 0.00139 0.00000 0.00571 0.00554 2.12393 A14 2.05015 -0.00069 0.00000 -0.00845 -0.00841 2.04174 A15 2.11391 -0.00069 -0.00001 0.00321 0.00325 2.11717 A16 2.09708 -0.00069 -0.00001 0.00029 0.00024 2.09732 A17 2.06195 -0.00036 0.00001 -0.00904 -0.00903 2.05292 A18 2.12411 0.00105 0.00000 0.00868 0.00868 2.13280 A19 2.13543 0.00128 -0.00002 0.04139 0.03234 2.16777 A20 2.06884 0.00667 -0.00001 0.06242 0.05337 2.12221 A21 1.98853 -0.00424 0.00003 -0.00700 -0.01621 1.97231 A22 2.04957 0.00247 -0.00003 0.03944 0.03897 2.08854 A23 1.79223 0.00284 -0.00001 -0.00572 -0.00818 1.78405 A24 2.13690 0.00372 0.00001 0.01551 0.01521 2.15211 A25 1.76200 -0.00219 0.00000 -0.02624 -0.02391 1.73810 A26 2.05067 -0.00509 0.00002 -0.03796 -0.03884 2.01184 A27 1.44165 -0.00467 -0.00001 -0.02766 -0.02752 1.41413 A28 2.31054 -0.00271 0.00001 -0.00004 -0.00003 2.31051 A29 2.15479 0.00164 -0.00001 0.01197 0.00911 2.16390 D1 -0.03361 -0.00029 -0.00001 -0.00626 -0.00649 -0.04010 D2 3.10860 -0.00067 0.00000 -0.00452 -0.00482 3.10378 D3 3.11898 0.00023 -0.00001 0.00076 0.00073 3.11971 D4 -0.02200 -0.00015 0.00000 0.00250 0.00241 -0.01959 D5 -0.02190 0.00044 0.00000 0.00293 0.00300 -0.01890 D6 3.12913 0.00055 0.00000 0.01163 0.01176 3.14089 D7 3.10910 -0.00006 0.00000 -0.00376 -0.00384 3.10526 D8 -0.02306 0.00005 0.00000 0.00495 0.00492 -0.01814 D9 0.03290 -0.00018 0.00001 0.00629 0.00637 0.03926 D10 3.07470 -0.00232 0.00001 -0.03947 -0.04008 3.03462 D11 -3.10929 0.00019 0.00000 0.00463 0.00477 -3.10452 D12 -0.06748 -0.00196 0.00000 -0.04114 -0.04168 -0.10916 D13 0.01959 0.00051 -0.00001 -0.00338 -0.00313 0.01647 D14 3.07758 -0.00013 -0.00001 -0.03429 -0.03371 3.04387 D15 -3.01981 0.00245 -0.00001 0.04251 0.04289 -2.97692 D16 0.03818 0.00181 -0.00001 0.01160 0.01230 0.05048 D17 2.78798 0.00392 0.00002 0.10119 0.10216 2.89014 D18 0.11751 -0.00414 0.00000 -0.13463 -0.13531 -0.01780 D19 -0.45861 0.00196 0.00002 0.05379 0.05449 -0.40411 D20 -3.12908 -0.00610 0.00000 -0.18202 -0.18298 2.97113 D21 -0.07491 -0.00039 0.00000 0.00029 -0.00010 -0.07501 D22 3.10768 -0.00050 0.00000 -0.01265 -0.01293 3.09476 D23 -3.13625 0.00044 0.00000 0.03227 0.03266 -3.10359 D24 0.04634 0.00034 0.00001 0.01933 0.01983 0.06618 D25 -2.78859 0.00128 0.00002 -0.06690 -0.06552 -2.85411 D26 -0.87477 0.00149 0.00000 -0.08537 -0.08342 -0.95819 D27 0.68268 -0.00155 -0.00001 -0.11894 -0.11883 0.56385 D28 0.26951 0.00030 0.00002 -0.09966 -0.09877 0.17074 D29 2.18333 0.00050 0.00000 -0.11813 -0.11668 2.06666 D30 -2.54240 -0.00253 -0.00001 -0.15170 -0.15209 -2.69449 D31 0.07646 -0.00001 0.00000 0.00043 0.00066 0.07712 D32 -3.07491 -0.00013 0.00000 -0.00868 -0.00861 -3.08353 D33 -3.10762 0.00010 0.00000 0.01358 0.01377 -3.09386 D34 0.02419 -0.00002 0.00000 0.00446 0.00450 0.02868 D35 0.07772 0.00478 -0.00002 0.19552 0.19630 0.27402 D36 2.20073 0.00767 -0.00005 0.22628 0.22662 2.42735 D37 -2.04596 0.00187 -0.00003 0.18464 0.18515 -1.86082 D38 -1.06282 -0.00740 0.00004 -0.17483 -0.17479 -1.23761 Item Value Threshold Converged? Maximum Force 0.023033 0.000450 NO RMS Force 0.003709 0.000300 NO Maximum Displacement 0.229578 0.001800 NO RMS Displacement 0.063859 0.001200 NO Predicted change in Energy=-6.492648D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.940007 -1.027107 -0.409326 2 6 0 1.826630 -1.540424 0.162523 3 6 0 0.745961 -0.679996 0.644387 4 6 0 0.891793 0.764485 0.438335 5 6 0 2.087279 1.242493 -0.247888 6 6 0 3.083142 0.400509 -0.611709 7 1 0 -1.170646 -0.687038 1.676568 8 1 0 3.754584 -1.663914 -0.750601 9 1 0 1.692969 -2.613038 0.287997 10 6 0 -0.428918 -1.229453 1.106946 11 6 0 -0.135962 1.649034 0.759379 12 1 0 2.156693 2.315452 -0.431834 13 1 0 3.999622 0.754057 -1.075150 14 1 0 -0.120082 2.665582 0.357685 15 16 0 -1.668330 -0.421433 -0.831118 16 8 0 -1.644074 0.919551 -0.258080 17 1 0 -0.590857 -2.298147 1.111957 18 1 0 -0.827210 1.485688 1.575821 19 8 0 -0.975367 -1.007961 -1.919468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352817 0.000000 3 C 2.458584 1.463002 0.000000 4 C 2.850177 2.502518 1.466373 0.000000 5 C 2.429874 2.825067 2.508237 1.458965 0.000000 6 C 1.448976 2.438336 2.864906 2.457047 1.353900 7 H 4.622128 3.464717 2.176886 2.809590 4.247434 8 H 1.088819 2.136832 3.459175 3.937799 3.388189 9 H 2.134606 1.088168 2.181855 3.474499 3.912515 10 C 3.699956 2.464981 1.377027 2.483366 3.778536 11 C 4.241366 3.792183 2.493069 1.393477 2.474402 12 H 3.433189 3.915353 3.481541 2.182353 1.090824 13 H 2.176844 3.393873 3.949636 3.456782 2.140091 14 H 4.856789 4.638778 3.467725 2.155125 2.695245 15 S 4.667068 3.801869 2.841263 3.093888 4.148904 16 O 4.982585 4.274830 3.014178 2.634324 3.745316 17 H 4.049302 2.705515 2.150375 3.468678 4.643029 18 H 4.944377 4.265869 2.834189 2.183800 3.446637 19 O 4.196552 3.531202 3.105461 3.491000 4.151930 6 7 8 9 10 6 C 0.000000 7 H 4.951130 0.000000 8 H 2.175308 5.577035 0.000000 9 H 3.438535 3.719932 2.495952 0.000000 10 C 4.236167 1.081131 4.597926 2.662215 0.000000 11 C 3.715014 2.714598 5.328416 4.661808 2.914157 12 H 2.134871 4.952928 4.300026 5.002321 4.649686 13 H 1.086144 6.031615 2.451930 4.303039 5.320509 14 H 4.041154 3.752759 5.914885 5.581741 3.978450 15 S 4.827030 2.570355 5.564013 4.165799 2.438265 16 O 4.768756 2.558930 6.005196 4.890117 2.821014 17 H 4.873606 1.802945 4.770139 2.448250 1.080905 18 H 4.610180 2.202008 6.027028 4.980899 2.783966 19 O 4.490603 3.615605 4.916194 3.816961 3.083318 11 12 13 14 15 11 C 0.000000 12 H 2.668214 0.000000 13 H 4.611891 2.499640 0.000000 14 H 1.093151 2.435084 4.762237 0.000000 15 S 3.027320 4.720251 5.793704 3.652394 0.000000 16 O 1.960043 4.052723 5.704937 2.397987 1.458492 17 H 3.988919 5.587273 5.930588 5.042733 2.908358 18 H 1.082166 3.690916 5.555289 1.837399 3.184015 19 O 3.865287 4.802908 5.344913 4.405888 1.417292 16 17 18 19 16 O 0.000000 17 H 3.652375 0.000000 18 H 2.085898 3.819481 0.000000 19 O 2.631099 3.316921 4.296194 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.605546 -0.985040 0.193673 2 6 0 -1.540724 -1.328658 -0.566718 3 6 0 -0.500217 -0.359676 -0.911379 4 6 0 -0.628174 0.992165 -0.357842 5 6 0 -1.765950 1.272958 0.511181 6 6 0 -2.731118 0.351334 0.739448 7 1 0 1.329880 -0.088337 -2.058529 8 1 0 -3.391554 -1.698815 0.435012 9 1 0 -1.418262 -2.338551 -0.953020 10 6 0 0.634425 -0.763186 -1.579190 11 6 0 0.372169 1.945575 -0.537006 12 1 0 -1.819792 2.270480 0.949301 13 1 0 -3.608261 0.568888 1.341941 14 1 0 0.388658 2.837696 0.094522 15 16 0 2.022214 -0.415163 0.395159 16 8 0 1.954494 1.022714 0.160378 17 1 0 0.794494 -1.797287 -1.850054 18 1 0 0.997364 1.992373 -1.419063 19 8 0 1.415864 -1.254798 1.362666 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6659887 0.8208199 0.7165121 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 342.4316401390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.016123 0.000031 -0.002485 Ang= -1.87 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) = -0.573048041019E-03 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459677 0.002850413 -0.001110589 2 6 -0.003163658 0.001336554 0.003083214 3 6 -0.002538024 0.007786205 -0.000296004 4 6 -0.006943140 -0.000512273 0.002656660 5 6 -0.005800653 0.000104176 0.002918781 6 6 0.000224290 -0.003190717 -0.000547435 7 1 0.002628766 -0.000510515 0.001992330 8 1 0.000198319 -0.000742764 -0.000023829 9 1 0.000414153 -0.000389951 0.000424323 10 6 -0.001934672 0.002998053 -0.012160754 11 6 0.012133318 -0.007719213 -0.003693886 12 1 0.000205700 -0.000400449 0.000379971 13 1 0.000061626 0.000630349 -0.000476052 14 1 -0.002076939 -0.003661166 0.002559912 15 16 0.001936964 -0.003183605 0.015534569 16 8 0.002726107 0.004556403 -0.008533296 17 1 0.001406932 0.000736065 0.002440697 18 1 -0.001071512 -0.000386468 0.000912110 19 8 0.000132746 -0.000301097 -0.006060722 ------------------------------------------------------------------- Cartesian Forces: Max 0.015534569 RMS 0.004251714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014841530 RMS 0.002616525 Search for a local minimum. Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -4.96D-03 DEPred=-6.49D-03 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 5.61D-01 DXNew= 1.8083D+00 1.6828D+00 Trust test= 7.64D-01 RLast= 5.61D-01 DXMaxT set to 1.68D+00 ITU= 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.01063 0.01474 0.01652 0.02046 Eigenvalues --- 0.02068 0.02083 0.02126 0.02131 0.02152 Eigenvalues --- 0.02304 0.02621 0.04382 0.05251 0.09280 Eigenvalues --- 0.09812 0.11646 0.13795 0.15027 0.15829 Eigenvalues --- 0.15996 0.16004 0.16059 0.16254 0.20537 Eigenvalues --- 0.21835 0.21999 0.23082 0.23800 0.24466 Eigenvalues --- 0.26500 0.29902 0.32255 0.32522 0.32568 Eigenvalues --- 0.32812 0.34688 0.34849 0.34941 0.35000 Eigenvalues --- 0.35067 0.36567 0.41103 0.42441 0.43165 Eigenvalues --- 0.45866 0.45973 0.50050 0.888221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.65675886D-03 EMin= 5.71954030D-03 Quartic linear search produced a step of 0.05300. Iteration 1 RMS(Cart)= 0.06013293 RMS(Int)= 0.01095882 Iteration 2 RMS(Cart)= 0.02544879 RMS(Int)= 0.00158964 Iteration 3 RMS(Cart)= 0.00063306 RMS(Int)= 0.00152351 Iteration 4 RMS(Cart)= 0.00000457 RMS(Int)= 0.00152351 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00152351 Iteration 1 RMS(Cart)= 0.00059054 RMS(Int)= 0.00009095 Iteration 2 RMS(Cart)= 0.00003824 RMS(Int)= 0.00009366 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00009401 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55645 0.00128 -0.00043 -0.00207 -0.00235 2.55411 R2 2.73817 -0.00236 -0.00040 -0.00810 -0.00822 2.72995 R3 2.05757 0.00059 0.00002 0.00264 0.00266 2.06024 R4 2.76467 -0.00244 -0.00018 -0.00969 -0.00999 2.75468 R5 2.05634 0.00038 -0.00022 0.00121 0.00099 2.05733 R6 2.77104 -0.01026 0.00059 -0.06770 -0.06842 2.70262 R7 2.60220 -0.00584 0.00023 -0.00870 -0.00824 2.59396 R8 2.75704 -0.00511 0.00036 -0.01874 -0.01854 2.73850 R9 2.63329 -0.01484 0.00253 -0.01881 -0.01745 2.61584 R10 2.55850 0.00104 -0.00009 0.00251 0.00255 2.56105 R11 2.06136 -0.00044 -0.00008 -0.00317 -0.00326 2.05810 R12 2.05251 0.00046 0.00009 0.00236 0.00245 2.05497 R13 2.04304 -0.00101 0.00061 0.00262 0.00323 2.04627 R14 4.60765 -0.00484 0.00000 0.00000 0.00000 4.60765 R15 2.04261 -0.00093 0.00050 0.00607 0.00657 2.04919 R16 2.06576 -0.00438 0.00030 -0.02053 -0.02023 2.04552 R17 3.70394 -0.00128 0.00000 0.00000 0.00000 3.70394 R18 2.04500 0.00143 0.00076 0.01635 0.01711 2.06211 R19 2.75615 -0.00048 0.00041 0.00737 0.00781 2.76396 R20 2.67829 0.00484 -0.00023 0.00878 0.00855 2.68684 A1 2.11086 -0.00155 -0.00001 -0.01062 -0.01073 2.10013 A2 2.12502 0.00026 0.00035 0.00201 0.00240 2.12742 A3 2.04717 0.00129 -0.00035 0.00871 0.00840 2.05557 A4 2.12233 -0.00011 0.00023 0.00428 0.00402 2.12635 A5 2.12216 -0.00020 -0.00005 -0.00252 -0.00234 2.11982 A6 2.03869 0.00031 -0.00018 -0.00175 -0.00170 2.03699 A7 2.04834 0.00089 0.00007 0.00646 0.00658 2.05492 A8 2.10156 -0.00131 0.00028 0.01053 0.01202 2.11358 A9 2.12364 0.00052 -0.00062 -0.01206 -0.01463 2.10901 A10 2.06046 0.00179 -0.00062 0.00558 0.00542 2.06587 A11 2.11715 0.00027 -0.00114 -0.00718 -0.01144 2.10571 A12 2.09988 -0.00206 0.00161 0.00394 0.00793 2.10781 A13 2.12393 0.00022 0.00029 0.00574 0.00545 2.12938 A14 2.04174 -0.00003 -0.00045 -0.00424 -0.00441 2.03733 A15 2.11717 -0.00019 0.00017 -0.00131 -0.00086 2.11630 A16 2.09732 -0.00119 0.00001 -0.00893 -0.00906 2.08826 A17 2.05292 0.00116 -0.00048 0.00708 0.00663 2.05955 A18 2.13280 0.00003 0.00046 0.00207 0.00256 2.13536 A19 2.16777 -0.00148 0.00171 -0.02076 -0.02203 2.14574 A20 2.12221 0.00005 0.00283 -0.00600 -0.00616 2.11605 A21 1.97231 0.00051 -0.00086 -0.00079 -0.00482 1.96749 A22 2.08854 0.00092 0.00207 -0.00717 -0.00518 2.08336 A23 1.78405 0.00041 -0.00043 -0.00966 -0.01590 1.76815 A24 2.15211 0.00030 0.00081 0.02487 0.02568 2.17778 A25 1.73810 -0.00155 -0.00127 -0.01585 -0.01262 1.72548 A26 2.01184 -0.00109 -0.00206 -0.00863 -0.01116 2.00068 A27 1.41413 0.00042 -0.00146 -0.00651 -0.00767 1.40647 A28 2.31051 -0.00221 0.00000 0.00908 0.00908 2.31958 A29 2.16390 -0.00015 0.00048 0.02173 0.01493 2.17884 D1 -0.04010 0.00052 -0.00034 0.02394 0.02314 -0.01696 D2 3.10378 0.00031 -0.00026 0.01445 0.01352 3.11730 D3 3.11971 0.00039 0.00004 0.01711 0.01708 3.13679 D4 -0.01959 0.00018 0.00013 0.00762 0.00745 -0.01214 D5 -0.01890 0.00035 0.00016 0.01192 0.01219 -0.00671 D6 3.14089 0.00001 0.00062 -0.00179 -0.00097 3.13992 D7 3.10526 0.00047 -0.00020 0.01840 0.01796 3.12322 D8 -0.01814 0.00012 0.00026 0.00468 0.00480 -0.01333 D9 0.03926 -0.00086 0.00034 -0.03860 -0.03863 0.00064 D10 3.03462 -0.00002 -0.00212 -0.00252 -0.00571 3.02891 D11 -3.10452 -0.00066 0.00025 -0.02954 -0.02944 -3.13396 D12 -0.10916 0.00018 -0.00221 0.00654 0.00347 -0.10569 D13 0.01647 0.00057 -0.00017 0.02015 0.02071 0.03717 D14 3.04387 0.00039 -0.00179 0.04381 0.04211 3.08598 D15 -2.97692 -0.00012 0.00227 -0.01846 -0.01449 -2.99141 D16 0.05048 -0.00031 0.00065 0.00520 0.00691 0.05739 D17 2.89014 -0.00306 0.00541 -0.12142 -0.11506 2.77508 D18 -0.01780 0.00199 -0.00717 0.03061 0.02348 0.00568 D19 -0.40411 -0.00215 0.00289 -0.08207 -0.07923 -0.48335 D20 2.97113 0.00289 -0.00970 0.06996 0.05931 3.03045 D21 -0.07501 0.00015 -0.00001 0.01334 0.01270 -0.06231 D22 3.09476 -0.00002 -0.00069 0.00558 0.00448 3.09923 D23 -3.10359 0.00018 0.00173 -0.00932 -0.00741 -3.11100 D24 0.06618 0.00001 0.00105 -0.01708 -0.01563 0.05055 D25 -2.85411 -0.00007 -0.00347 -0.06349 -0.06451 -2.91862 D26 -0.95819 -0.00131 -0.00442 -0.09244 -0.09247 -1.05067 D27 0.56385 -0.00048 -0.00630 -0.10197 -0.10802 0.45583 D28 0.17074 -0.00001 -0.00524 -0.03922 -0.04280 0.12794 D29 2.06666 -0.00125 -0.00618 -0.06817 -0.07076 1.99590 D30 -2.69449 -0.00042 -0.00806 -0.07771 -0.08631 -2.78079 D31 0.07712 -0.00070 0.00003 -0.03055 -0.03025 0.04687 D32 -3.08353 -0.00033 -0.00046 -0.01614 -0.01647 -3.09999 D33 -3.09386 -0.00053 0.00073 -0.02250 -0.02171 -3.11557 D34 0.02868 -0.00015 0.00024 -0.00809 -0.00793 0.02075 D35 0.27402 0.00171 0.01040 0.25151 0.26288 0.53691 D36 2.42735 0.00227 0.01201 0.23456 0.24764 2.67499 D37 -1.86082 0.00136 0.00981 0.22656 0.23679 -1.62402 D38 -1.23761 -0.00705 -0.00926 -0.23632 -0.24558 -1.48319 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.411146 0.001800 NO RMS Displacement 0.075603 0.001200 NO Predicted change in Energy=-3.770066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961313 -1.015707 -0.405692 2 6 0 1.843910 -1.520577 0.162879 3 6 0 0.754686 -0.662212 0.612030 4 6 0 0.901564 0.748924 0.431767 5 6 0 2.096618 1.238313 -0.225793 6 6 0 3.098737 0.408483 -0.605062 7 1 0 -1.113390 -0.647645 1.699866 8 1 0 3.778437 -1.656416 -0.737957 9 1 0 1.711432 -2.592252 0.301464 10 6 0 -0.426286 -1.194395 1.066228 11 6 0 -0.122294 1.614614 0.775905 12 1 0 2.162337 2.313612 -0.385652 13 1 0 4.014179 0.773743 -1.064499 14 1 0 -0.080498 2.644404 0.445040 15 16 0 -1.739851 -0.401548 -0.828785 16 8 0 -1.567591 0.982152 -0.387228 17 1 0 -0.580329 -2.266941 1.108657 18 1 0 -0.882803 1.410138 1.531269 19 8 0 -1.192936 -1.148351 -1.908012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351575 0.000000 3 C 2.455589 1.457716 0.000000 4 C 2.838630 2.472033 1.430165 0.000000 5 C 2.420881 2.797571 2.472797 1.449152 0.000000 6 C 1.444629 2.426025 2.849961 2.453260 1.355251 7 H 4.601309 3.445281 2.161783 2.760167 4.191558 8 H 1.090229 2.138306 3.457452 3.928143 3.386780 9 H 2.132549 1.088690 2.176435 3.440396 3.885821 10 C 3.697878 2.465000 1.372665 2.437666 3.735296 11 C 4.221775 3.751157 2.445379 1.384245 2.463448 12 H 3.423905 3.886294 3.439822 2.169325 1.089101 13 H 2.178230 3.388278 3.936625 3.453665 2.143896 14 H 4.834539 4.596740 3.414545 2.134822 2.677115 15 S 4.759952 3.883164 2.892509 3.144782 4.215596 16 O 4.950025 4.266686 3.015861 2.611872 3.676699 17 H 4.049946 2.707119 2.145708 3.427774 4.607995 18 H 4.941029 4.230431 2.796606 2.197743 3.463199 19 O 4.419541 3.694533 3.221828 3.668944 4.398545 6 7 8 9 10 6 C 0.000000 7 H 4.916312 0.000000 8 H 2.177949 5.557929 0.000000 9 H 3.427947 3.703599 2.495736 0.000000 10 C 4.217608 1.082841 4.598722 2.666216 0.000000 11 C 3.706328 2.637004 5.311037 4.613606 2.840286 12 H 2.134128 4.883525 4.300816 4.974228 4.595110 13 H 1.087442 5.996168 2.463306 4.300980 5.303895 14 H 4.026114 3.671381 5.898127 5.536623 3.904077 15 S 4.911023 2.616695 5.659898 4.241226 2.438265 16 O 4.706503 2.686726 5.972024 4.899250 2.855252 17 H 4.861097 1.804385 4.773004 2.451439 1.084383 18 H 4.628163 2.077514 6.023313 4.925607 2.684820 19 O 4.747618 3.643326 5.132418 3.924537 3.071804 11 12 13 14 15 11 C 0.000000 12 H 2.656568 0.000000 13 H 4.604841 2.502268 0.000000 14 H 1.082444 2.414494 4.748100 0.000000 15 S 3.042438 4.774468 5.877562 3.695119 0.000000 16 O 1.960043 3.960449 5.626570 2.380588 1.462625 17 H 3.922625 5.544064 5.922658 4.981117 2.928799 18 H 1.091219 3.709950 5.578839 1.829480 3.096223 19 O 3.997957 5.055752 5.614269 4.599931 1.421816 16 17 18 19 16 O 0.000000 17 H 3.710655 0.000000 18 H 2.081523 3.713624 0.000000 19 O 2.644276 3.275183 4.297756 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.615275 -1.041036 0.229664 2 6 0 -1.553023 -1.343175 -0.549495 3 6 0 -0.533232 -0.354165 -0.876331 4 6 0 -0.688374 0.963417 -0.342214 5 6 0 -1.818328 1.225565 0.526419 6 6 0 -2.759295 0.284993 0.784513 7 1 0 1.211550 0.006156 -2.100755 8 1 0 -3.380860 -1.778718 0.471126 9 1 0 -1.414560 -2.342465 -0.958752 10 6 0 0.604611 -0.707643 -1.557929 11 6 0 0.277142 1.931206 -0.559698 12 1 0 -1.888273 2.226179 0.950707 13 1 0 -3.629261 0.487194 1.404838 14 1 0 0.249584 2.847376 0.016113 15 16 0 2.091443 -0.339643 0.339185 16 8 0 1.847231 1.100747 0.269113 17 1 0 0.774490 -1.730099 -1.876696 18 1 0 0.959245 1.949608 -1.411259 19 8 0 1.673972 -1.348988 1.249405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6843782 0.8008971 0.6945311 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 341.8085577797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 -0.010315 -0.011314 -0.015916 Ang= -2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.265150638870E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9999 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 0.003643155 0.000845455 -0.001868414 2 6 -0.003295723 -0.005916419 0.000461458 3 6 -0.001038978 -0.012884363 0.001375884 4 6 -0.001935730 0.014600226 0.003115406 5 6 0.002394146 0.005211979 -0.001821460 6 6 0.001177084 0.000013843 -0.000567703 7 1 -0.000065167 -0.000864668 -0.001566006 8 1 -0.000202688 -0.000135348 0.000433179 9 1 0.000410673 -0.000738029 0.000286823 10 6 -0.009132481 -0.005452997 -0.002906513 11 6 -0.001685582 -0.000486887 -0.003256970 12 1 0.000917192 0.001060975 -0.000381498 13 1 -0.000661983 0.000457412 -0.000203857 14 1 -0.002675802 0.002373127 0.000654516 15 16 0.008022106 -0.002182320 0.014114585 16 8 0.001639993 0.000100334 -0.005745709 17 1 -0.000199005 0.002197216 -0.000032167 18 1 0.003900567 0.000091690 -0.000141908 19 8 -0.001211776 0.001708774 -0.001949647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014600226 RMS 0.004156943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022863696 RMS 0.003466354 Search for a local minimum. Step number 14 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.08D-03 DEPred=-3.77D-03 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 2.8301D+00 1.7164D+00 Trust test= 5.51D-01 RLast= 5.72D-01 DXMaxT set to 1.72D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00719 0.01112 0.01455 0.01645 0.02025 Eigenvalues --- 0.02065 0.02081 0.02121 0.02130 0.02150 Eigenvalues --- 0.02282 0.03014 0.04345 0.04921 0.09572 Eigenvalues --- 0.10002 0.11851 0.14057 0.14903 0.15802 Eigenvalues --- 0.16000 0.16005 0.16066 0.16195 0.20438 Eigenvalues --- 0.21634 0.22013 0.23205 0.23947 0.24616 Eigenvalues --- 0.27003 0.31810 0.32401 0.32492 0.32624 Eigenvalues --- 0.32888 0.34837 0.34891 0.34946 0.35010 Eigenvalues --- 0.35283 0.37763 0.41211 0.42997 0.43999 Eigenvalues --- 0.45856 0.46256 0.58275 0.884411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.28629883D-03 EMin= 7.18653416D-03 Quartic linear search produced a step of -0.21331. Iteration 1 RMS(Cart)= 0.02443970 RMS(Int)= 0.00054989 Iteration 2 RMS(Cart)= 0.00074751 RMS(Int)= 0.00022790 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00022790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022790 Iteration 1 RMS(Cart)= 0.00008897 RMS(Int)= 0.00001372 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00001412 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55411 0.00562 0.00050 0.00794 0.00840 2.56251 R2 2.72995 0.00342 0.00175 0.00410 0.00579 2.73574 R3 2.06024 -0.00020 -0.00057 0.00057 0.00000 2.06024 R4 2.75468 0.00271 0.00213 0.00166 0.00381 2.75850 R5 2.05733 0.00071 -0.00021 0.00111 0.00090 2.05823 R6 2.70262 0.02286 0.01460 0.03056 0.04538 2.74800 R7 2.59396 0.00750 0.00176 0.00743 0.00917 2.60313 R8 2.73850 0.00498 0.00396 0.00108 0.00507 2.74358 R9 2.61584 -0.00050 0.00372 -0.02297 -0.01907 2.59678 R10 2.56105 0.00182 -0.00054 0.00180 0.00123 2.56228 R11 2.05810 0.00116 0.00069 0.00148 0.00218 2.06028 R12 2.05497 -0.00032 -0.00052 0.00047 -0.00005 2.05492 R13 2.04627 -0.00131 -0.00069 -0.00214 -0.00283 2.04345 R14 4.60765 -0.00856 0.00000 0.00000 0.00000 4.60765 R15 2.04919 -0.00215 -0.00140 -0.00395 -0.00535 2.04384 R16 2.04552 0.00195 0.00432 -0.00009 0.00423 2.04975 R17 3.70394 -0.00347 0.00000 0.00000 0.00000 3.70394 R18 2.06211 -0.00283 -0.00365 -0.00289 -0.00653 2.05557 R19 2.76396 -0.00411 -0.00167 -0.00630 -0.00798 2.75598 R20 2.68684 0.00012 -0.00182 -0.00109 -0.00292 2.68393 A1 2.10013 0.00274 0.00229 0.00449 0.00679 2.10692 A2 2.12742 -0.00173 -0.00051 -0.00217 -0.00269 2.12473 A3 2.05557 -0.00101 -0.00179 -0.00227 -0.00407 2.05151 A4 2.12635 -0.00085 -0.00086 -0.00318 -0.00395 2.12239 A5 2.11982 0.00004 0.00050 0.00098 0.00142 2.12124 A6 2.03699 0.00081 0.00036 0.00225 0.00255 2.03955 A7 2.05492 -0.00254 -0.00140 -0.00403 -0.00538 2.04954 A8 2.11358 -0.00430 -0.00256 -0.00612 -0.00889 2.10469 A9 2.10901 0.00681 0.00312 0.01119 0.01458 2.12360 A10 2.06587 -0.00059 -0.00116 0.00268 0.00138 2.06725 A11 2.10571 0.00336 0.00244 -0.00447 -0.00171 2.10400 A12 2.10781 -0.00282 -0.00169 -0.00044 -0.00268 2.10513 A13 2.12938 -0.00131 -0.00116 -0.00440 -0.00546 2.12392 A14 2.03733 0.00154 0.00094 0.00196 0.00284 2.04017 A15 2.11630 -0.00023 0.00018 0.00260 0.00273 2.11903 A16 2.08826 0.00256 0.00193 0.00462 0.00657 2.09483 A17 2.05955 -0.00062 -0.00142 -0.00123 -0.00265 2.05690 A18 2.13536 -0.00194 -0.00055 -0.00338 -0.00393 2.13143 A19 2.14574 0.00076 0.00470 0.00944 0.01443 2.16017 A20 2.11605 0.00034 0.00131 0.01011 0.01171 2.12776 A21 1.96749 -0.00071 0.00103 -0.01609 -0.01476 1.95274 A22 2.08336 0.00406 0.00110 0.03438 0.03551 2.11887 A23 1.76815 -0.00379 0.00339 -0.01586 -0.01150 1.75665 A24 2.17778 -0.00307 -0.00548 -0.01376 -0.01921 2.15858 A25 1.72548 0.00031 0.00269 -0.01297 -0.01078 1.71469 A26 2.00068 -0.00099 0.00238 -0.02055 -0.01808 1.98260 A27 1.40647 0.00296 0.00164 0.02264 0.02425 1.43071 A28 2.31958 -0.00354 -0.00194 -0.01274 -0.01467 2.30491 A29 2.17884 -0.00678 -0.00319 -0.00738 -0.00945 2.16939 D1 -0.01696 -0.00003 -0.00494 0.00482 0.00000 -0.01696 D2 3.11730 0.00014 -0.00288 0.01273 0.00997 3.12727 D3 3.13679 -0.00009 -0.00364 -0.00003 -0.00361 3.13318 D4 -0.01214 0.00008 -0.00159 0.00788 0.00635 -0.00578 D5 -0.00671 0.00020 -0.00260 0.01036 0.00779 0.00108 D6 3.13992 0.00024 0.00021 0.00932 0.00953 -3.13373 D7 3.12322 0.00025 -0.00383 0.01501 0.01126 3.13448 D8 -0.01333 0.00029 -0.00102 0.01397 0.01300 -0.00033 D9 0.00064 -0.00017 0.00824 -0.01642 -0.00810 -0.00746 D10 3.02891 0.00002 0.00122 -0.00532 -0.00397 3.02494 D11 -3.13396 -0.00034 0.00628 -0.02397 -0.01761 3.13162 D12 -0.10569 -0.00014 -0.00074 -0.01287 -0.01348 -0.11917 D13 0.03717 0.00018 -0.00442 0.01318 0.00866 0.04583 D14 3.08598 -0.00056 -0.00898 -0.01393 -0.02292 3.06305 D15 -2.99141 0.00073 0.00309 0.00328 0.00610 -2.98531 D16 0.05739 0.00000 -0.00147 -0.02382 -0.02548 0.03191 D17 2.77508 0.00117 0.02454 0.00468 0.02911 2.80418 D18 0.00568 -0.00001 -0.00501 -0.00359 -0.00864 -0.00295 D19 -0.48335 0.00074 0.01690 0.01510 0.03204 -0.45131 D20 3.03045 -0.00043 -0.01265 0.00683 -0.00571 3.02474 D21 -0.06231 0.00004 -0.00271 0.00155 -0.00109 -0.06340 D22 3.09923 -0.00006 -0.00096 -0.00760 -0.00850 3.09074 D23 -3.11100 0.00043 0.00158 0.02891 0.03046 -3.08054 D24 0.05055 0.00033 0.00333 0.01976 0.02305 0.07360 D25 -2.91862 0.00088 0.01376 -0.01467 -0.00122 -2.91985 D26 -1.05067 0.00035 0.01973 -0.02755 -0.00861 -1.05928 D27 0.45583 0.00092 0.02304 -0.01274 0.01024 0.46607 D28 0.12794 0.00026 0.00913 -0.04227 -0.03328 0.09466 D29 1.99590 -0.00027 0.01509 -0.05515 -0.04066 1.95523 D30 -2.78079 0.00030 0.01841 -0.04033 -0.02182 -2.80261 D31 0.04687 -0.00014 0.00645 -0.01347 -0.00704 0.03983 D32 -3.09999 -0.00017 0.00351 -0.01238 -0.00884 -3.10883 D33 -3.11557 -0.00001 0.00463 -0.00392 0.00070 -3.11487 D34 0.02075 -0.00005 0.00169 -0.00282 -0.00110 0.01965 D35 0.53691 -0.00186 -0.05608 0.11910 0.06285 0.59976 D36 2.67499 0.00139 -0.05283 0.14645 0.09353 2.76851 D37 -1.62402 0.00064 -0.05051 0.12919 0.07862 -1.54540 D38 -1.48319 -0.00500 0.05239 -0.14943 -0.09704 -1.58023 Item Value Threshold Converged? Maximum Force 0.022987 0.000450 NO RMS Force 0.003358 0.000300 NO Maximum Displacement 0.096200 0.001800 NO RMS Displacement 0.024349 0.001200 NO Predicted change in Energy=-1.396213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949598 -1.014294 -0.412442 2 6 0 1.835610 -1.526966 0.166343 3 6 0 0.748299 -0.668454 0.626275 4 6 0 0.906895 0.766188 0.449392 5 6 0 2.099498 1.252687 -0.220571 6 6 0 3.088621 0.412614 -0.613481 7 1 0 -1.138336 -0.682157 1.704799 8 1 0 3.766342 -1.652862 -0.749724 9 1 0 1.711279 -2.599154 0.312081 10 6 0 -0.430073 -1.214761 1.085118 11 6 0 -0.113778 1.627046 0.774125 12 1 0 2.169626 2.328455 -0.383231 13 1 0 3.998028 0.772464 -1.088830 14 1 0 -0.096395 2.666523 0.464738 15 16 0 -1.705997 -0.397211 -0.825056 16 8 0 -1.518956 0.996433 -0.438135 17 1 0 -0.590020 -2.283923 1.117788 18 1 0 -0.872609 1.408032 1.522078 19 8 0 -1.190399 -1.162319 -1.904843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356021 0.000000 3 C 2.458506 1.459735 0.000000 4 C 2.843502 2.490217 1.454179 0.000000 5 C 2.428721 2.818831 2.496732 1.451838 0.000000 6 C 1.447691 2.437238 2.860561 2.452476 1.355900 7 H 4.615650 3.453245 2.173199 2.802984 4.234883 8 H 1.090229 2.140737 3.459916 3.932698 3.391252 9 H 2.137790 1.089168 2.180287 3.462862 3.907827 10 C 3.702033 2.464739 1.377516 2.473012 3.767207 11 C 4.215316 3.757300 2.456493 1.374156 2.455231 12 H 3.432664 3.908691 3.467093 2.174495 1.090254 13 H 2.179268 3.396894 3.946970 3.452719 2.142173 14 H 4.857564 4.626774 3.444078 2.148977 2.700098 15 S 4.714404 3.847363 2.864176 3.131281 4.191582 16 O 4.900168 4.240996 3.007534 2.593351 3.634035 17 H 4.059859 2.713284 2.154628 3.462756 4.640293 18 H 4.921310 4.217426 2.782373 2.174685 3.448823 19 O 4.403265 3.685039 3.226300 3.695972 4.415026 6 7 8 9 10 6 C 0.000000 7 H 4.943693 0.000000 8 H 2.178086 5.569813 0.000000 9 H 3.438674 3.706055 2.499236 0.000000 10 C 4.232587 1.081345 4.600922 2.664493 0.000000 11 C 3.695356 2.692265 5.304267 4.626563 2.876217 12 H 2.137291 4.936220 4.305195 4.997487 4.633451 13 H 1.087415 6.025157 2.459853 4.308083 5.318195 14 H 4.048085 3.719819 5.920536 5.569412 3.944690 15 S 4.867129 2.608371 5.615054 4.221305 2.438264 16 O 4.647725 2.748582 5.920323 4.891369 2.897472 17 H 4.878627 1.791894 4.781603 2.458559 1.081553 18 H 4.608992 2.114920 6.004167 4.919158 2.695517 19 O 4.738992 3.641810 5.113142 3.924154 3.085565 11 12 13 14 15 11 C 0.000000 12 H 2.654314 0.000000 13 H 4.594330 2.502406 0.000000 14 H 1.084682 2.442989 4.771304 0.000000 15 S 3.031527 4.758668 5.828690 3.693353 0.000000 16 O 1.960043 3.922108 5.559737 2.372353 1.458402 17 H 3.954818 5.580567 5.938084 5.017674 2.929117 18 H 1.087761 3.705749 5.562724 1.817767 3.076114 19 O 4.014541 5.078443 5.597235 4.633767 1.420272 16 17 18 19 16 O 0.000000 17 H 3.747606 0.000000 18 H 2.104665 3.724760 0.000000 19 O 2.630474 3.279443 4.295520 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.588534 -1.052343 0.252448 2 6 0 -1.529605 -1.366361 -0.534225 3 6 0 -0.518634 -0.374552 -0.887888 4 6 0 -0.693171 0.973511 -0.371264 5 6 0 -1.819963 1.237644 0.505324 6 6 0 -2.740869 0.283678 0.788780 7 1 0 1.243171 -0.052755 -2.118856 8 1 0 -3.348959 -1.789355 0.511615 9 1 0 -1.394827 -2.370500 -0.934005 10 6 0 0.617813 -0.745312 -1.572413 11 6 0 0.265791 1.933802 -0.586991 12 1 0 -1.899159 2.244057 0.917043 13 1 0 -3.603572 0.482301 1.420256 14 1 0 0.255439 2.874269 -0.046666 15 16 0 2.067850 -0.320348 0.341205 16 8 0 1.806450 1.113985 0.305219 17 1 0 0.799874 -1.770361 -1.865473 18 1 0 0.946497 1.926581 -1.435408 19 8 0 1.688422 -1.333869 1.260979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6594365 0.8093942 0.7005616 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 341.6689703032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006205 0.000763 -0.002921 Ang= 0.79 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) = -0.414223125944E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 0.9999 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 -0.000730001 0.000719856 0.000318079 2 6 0.000298423 -0.000246404 -0.000687343 3 6 -0.002749471 -0.002121982 0.002378516 4 6 0.001603254 -0.004420120 0.000229275 5 6 0.001865165 0.000785433 -0.001102030 6 6 -0.000176097 -0.001053072 0.000086224 7 1 0.000980405 0.000555864 -0.000837450 8 1 -0.000424286 -0.000153024 0.000358382 9 1 0.000383460 -0.000019661 -0.000187143 10 6 -0.002252025 0.002492163 -0.006942967 11 6 -0.005402289 0.003555348 0.001441803 12 1 0.000739147 0.000128018 0.000028953 13 1 -0.000432062 0.000264226 -0.000095206 14 1 -0.000659385 0.000365518 -0.000101653 15 16 0.004929101 -0.002242375 0.011036708 16 8 0.000145269 0.000749897 -0.003440552 17 1 0.001131206 0.000818711 -0.000331975 18 1 0.000984178 0.000063169 0.000690864 19 8 -0.000233989 -0.000241563 -0.002842484 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036708 RMS 0.002408516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007271502 RMS 0.001377119 Search for a local minimum. Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.49D-03 DEPred=-1.40D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 2.8867D+00 6.3528D-01 Trust test= 1.07D+00 RLast= 2.12D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.01099 0.01425 0.01656 0.01993 Eigenvalues --- 0.02063 0.02077 0.02116 0.02129 0.02150 Eigenvalues --- 0.02245 0.02986 0.04295 0.04591 0.09516 Eigenvalues --- 0.09985 0.11672 0.14318 0.14877 0.15771 Eigenvalues --- 0.15999 0.16007 0.16027 0.16182 0.20297 Eigenvalues --- 0.21643 0.22012 0.23252 0.24074 0.24434 Eigenvalues --- 0.27146 0.29361 0.32095 0.32483 0.32657 Eigenvalues --- 0.32768 0.34824 0.34893 0.34936 0.35005 Eigenvalues --- 0.35194 0.40100 0.41834 0.42910 0.44988 Eigenvalues --- 0.45863 0.48041 0.59477 0.883771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.53208929D-04 EMin= 7.22374476D-03 Quartic linear search produced a step of 0.15400. Iteration 1 RMS(Cart)= 0.01659317 RMS(Int)= 0.00036042 Iteration 2 RMS(Cart)= 0.00061593 RMS(Int)= 0.00007592 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00007592 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56251 -0.00131 0.00129 -0.00179 -0.00049 2.56201 R2 2.73574 -0.00069 0.00089 -0.00364 -0.00274 2.73300 R3 2.06024 -0.00034 0.00000 -0.00069 -0.00069 2.05955 R4 2.75850 -0.00008 0.00059 -0.00257 -0.00199 2.75651 R5 2.05823 -0.00005 0.00014 -0.00010 0.00004 2.05827 R6 2.74800 0.00100 0.00699 -0.00004 0.00689 2.75489 R7 2.60313 -0.00451 0.00141 -0.01484 -0.01342 2.58971 R8 2.74358 0.00243 0.00078 0.00305 0.00383 2.74740 R9 2.59678 0.00620 -0.00294 0.01787 0.01487 2.61165 R10 2.56228 -0.00036 0.00019 0.00037 0.00056 2.56284 R11 2.06028 0.00017 0.00034 0.00043 0.00076 2.06105 R12 2.05492 -0.00023 -0.00001 -0.00026 -0.00027 2.05465 R13 2.04345 -0.00085 -0.00044 -0.00276 -0.00319 2.04025 R14 4.60765 -0.00727 0.00000 0.00000 0.00000 4.60765 R15 2.04384 -0.00099 -0.00082 -0.00351 -0.00433 2.03951 R16 2.04975 0.00037 0.00065 -0.00004 0.00061 2.05036 R17 3.70394 -0.00039 0.00000 0.00000 0.00000 3.70394 R18 2.05557 -0.00022 -0.00101 0.00051 -0.00050 2.05507 R19 2.75598 -0.00073 -0.00123 0.00074 -0.00048 2.75550 R20 2.68393 0.00221 -0.00045 0.00307 0.00262 2.68654 A1 2.10692 0.00060 0.00105 0.00115 0.00219 2.10911 A2 2.12473 -0.00076 -0.00041 -0.00404 -0.00445 2.12028 A3 2.05151 0.00016 -0.00063 0.00291 0.00228 2.05379 A4 2.12239 -0.00004 -0.00061 -0.00097 -0.00160 2.12079 A5 2.12124 -0.00042 0.00022 -0.00292 -0.00270 2.11855 A6 2.03955 0.00046 0.00039 0.00387 0.00427 2.04381 A7 2.04954 0.00038 -0.00083 0.00208 0.00127 2.05081 A8 2.10469 -0.00068 -0.00137 -0.00254 -0.00386 2.10084 A9 2.12360 0.00026 0.00225 -0.00005 0.00210 2.12570 A10 2.06725 -0.00096 0.00021 -0.00159 -0.00139 2.06586 A11 2.10400 0.00060 -0.00026 0.00045 -0.00003 2.10397 A12 2.10513 0.00035 -0.00041 0.00022 -0.00012 2.10501 A13 2.12392 -0.00039 -0.00084 -0.00150 -0.00237 2.12155 A14 2.04017 0.00085 0.00044 0.00500 0.00544 2.04561 A15 2.11903 -0.00045 0.00042 -0.00346 -0.00304 2.11599 A16 2.09483 0.00042 0.00101 0.00131 0.00232 2.09715 A17 2.05690 0.00019 -0.00041 0.00245 0.00205 2.05895 A18 2.13143 -0.00061 -0.00061 -0.00377 -0.00437 2.12706 A19 2.16017 -0.00077 0.00222 -0.00562 -0.00345 2.15672 A20 2.12776 -0.00076 0.00180 -0.00284 -0.00109 2.12668 A21 1.95274 0.00143 -0.00227 0.00449 0.00216 1.95490 A22 2.11887 0.00092 0.00547 0.01212 0.01759 2.13647 A23 1.75665 -0.00117 -0.00177 -0.00112 -0.00308 1.75356 A24 2.15858 -0.00081 -0.00296 -0.00709 -0.01007 2.14851 A25 1.71469 0.00016 -0.00166 -0.01568 -0.01701 1.69768 A26 1.98260 -0.00013 -0.00278 -0.00615 -0.00889 1.97371 A27 1.43071 0.00104 0.00373 0.01970 0.02350 1.45421 A28 2.30491 -0.00167 -0.00226 -0.01356 -0.01582 2.28909 A29 2.16939 -0.00276 -0.00146 -0.00570 -0.00752 2.16187 D1 -0.01696 -0.00008 0.00000 -0.00017 -0.00016 -0.01712 D2 3.12727 -0.00014 0.00154 0.00447 0.00598 3.13324 D3 3.13318 -0.00003 -0.00056 -0.00342 -0.00394 3.12923 D4 -0.00578 -0.00009 0.00098 0.00122 0.00219 -0.00359 D5 0.00108 0.00010 0.00120 0.00431 0.00553 0.00661 D6 -3.13373 0.00012 0.00147 0.00514 0.00662 -3.12711 D7 3.13448 0.00005 0.00173 0.00739 0.00914 -3.13956 D8 -0.00033 0.00006 0.00200 0.00822 0.01023 0.00989 D9 -0.00746 0.00001 -0.00125 0.00133 0.00008 -0.00738 D10 3.02494 -0.00035 -0.00061 -0.00389 -0.00456 3.02037 D11 3.13162 0.00006 -0.00271 -0.00311 -0.00582 3.12580 D12 -0.11917 -0.00029 -0.00208 -0.00834 -0.01046 -0.12963 D13 0.04583 -0.00003 0.00133 -0.00634 -0.00499 0.04084 D14 3.06305 -0.00008 -0.00353 -0.01474 -0.01828 3.04477 D15 -2.98531 0.00040 0.00094 -0.00089 0.00012 -2.98518 D16 0.03191 0.00034 -0.00392 -0.00930 -0.01317 0.01874 D17 2.80418 0.00035 0.00448 0.00133 0.00584 2.81003 D18 -0.00295 0.00044 -0.00133 0.01571 0.01440 0.01144 D19 -0.45131 -0.00002 0.00493 -0.00400 0.00092 -0.45039 D20 3.02474 0.00007 -0.00088 0.01039 0.00948 3.03422 D21 -0.06340 0.00008 -0.00017 0.01086 0.01065 -0.05275 D22 3.09074 0.00015 -0.00131 0.00820 0.00686 3.09760 D23 -3.08054 0.00012 0.00469 0.01926 0.02395 -3.05659 D24 0.07360 0.00019 0.00355 0.01660 0.02016 0.09376 D25 -2.91985 0.00045 -0.00019 0.01034 0.01031 -2.90953 D26 -1.05928 0.00020 -0.00133 -0.00516 -0.00630 -1.06557 D27 0.46607 0.00057 0.00158 0.01687 0.01844 0.48451 D28 0.09466 0.00030 -0.00512 0.00162 -0.00337 0.09129 D29 1.95523 0.00004 -0.00626 -0.01387 -0.01998 1.93525 D30 -2.80261 0.00041 -0.00336 0.00815 0.00475 -2.79786 D31 0.03983 -0.00009 -0.00108 -0.00970 -0.01076 0.02907 D32 -3.10883 -0.00010 -0.00136 -0.01053 -0.01187 -3.12070 D33 -3.11487 -0.00015 0.00011 -0.00685 -0.00676 -3.12163 D34 0.01965 -0.00017 -0.00017 -0.00769 -0.00787 0.01178 D35 0.59976 -0.00047 0.00968 0.04017 0.04987 0.64963 D36 2.76851 0.00022 0.01440 0.04759 0.06214 2.83065 D37 -1.54540 0.00017 0.01211 0.04472 0.05675 -1.48865 D38 -1.58023 -0.00341 -0.01494 -0.08585 -0.10079 -1.68102 Item Value Threshold Converged? Maximum Force 0.006322 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.095443 0.001800 NO RMS Displacement 0.016896 0.001200 NO Predicted change in Energy=-3.513181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947674 -1.014940 -0.413192 2 6 0 1.835566 -1.528959 0.167398 3 6 0 0.752011 -0.670267 0.632493 4 6 0 0.911345 0.768398 0.458955 5 6 0 2.107417 1.255274 -0.208938 6 6 0 3.089193 0.410645 -0.611419 7 1 0 -1.127389 -0.685752 1.703771 8 1 0 3.761977 -1.656141 -0.750210 9 1 0 1.716408 -2.601640 0.313992 10 6 0 -0.419975 -1.217479 1.085316 11 6 0 -0.121293 1.632217 0.771154 12 1 0 2.187510 2.331541 -0.366325 13 1 0 3.994346 0.770983 -1.094137 14 1 0 -0.122307 2.672652 0.463374 15 16 0 -1.705192 -0.397629 -0.817628 16 8 0 -1.499551 1.004188 -0.472933 17 1 0 -0.573245 -2.285173 1.121951 18 1 0 -0.876358 1.408680 1.521194 19 8 0 -1.240905 -1.168260 -1.918391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355759 0.000000 3 C 2.456256 1.458683 0.000000 4 C 2.843865 2.493399 1.457827 0.000000 5 C 2.429326 2.822673 2.500567 1.453862 0.000000 6 C 1.446242 2.437252 2.859739 2.452898 1.356198 7 H 4.603915 3.442461 2.163335 2.796525 4.229657 8 H 1.089867 2.137578 3.455968 3.932756 3.392180 9 H 2.135984 1.089189 2.182134 3.467895 3.911793 10 C 3.691559 2.455007 1.370416 2.471527 3.765276 11 C 4.222402 3.766544 2.466439 1.382026 2.463699 12 H 3.432052 3.913078 3.474067 2.180160 1.090659 13 H 2.179158 3.397283 3.946035 3.452100 2.139770 14 H 4.877652 4.644825 3.459500 2.166712 2.726286 15 S 4.711030 3.845407 2.866187 3.136169 4.199831 16 O 4.884492 4.236728 3.015841 2.595464 3.625321 17 H 4.045618 2.699149 2.145645 3.459460 4.635944 18 H 4.923312 4.221021 2.786287 2.175821 3.452507 19 O 4.453463 3.734340 3.275167 3.746278 4.472919 6 7 8 9 10 6 C 0.000000 7 H 4.933736 0.000000 8 H 2.177959 5.556039 0.000000 9 H 3.437264 3.699905 2.492157 0.000000 10 C 4.224211 1.079654 4.588061 2.659883 0.000000 11 C 3.702833 2.693507 5.311086 4.638070 2.882477 12 H 2.136105 4.937398 4.304408 5.002104 4.637001 13 H 1.087273 6.015192 2.462359 4.306555 5.309447 14 H 4.072541 3.718554 5.941288 5.587606 3.950764 15 S 4.866411 2.602753 5.610556 4.224403 2.438265 16 O 4.629044 2.780727 5.902365 4.895268 2.920519 17 H 4.866771 1.789899 4.763908 2.448563 1.079261 18 H 4.611909 2.117308 6.005544 4.925692 2.700923 19 O 4.790706 3.655921 5.160572 3.972885 3.114258 11 12 13 14 15 11 C 0.000000 12 H 2.667111 0.000000 13 H 4.599948 2.495939 0.000000 14 H 1.085004 2.477904 4.794687 0.000000 15 S 3.025433 4.775476 5.824676 3.684171 0.000000 16 O 1.960043 3.920159 5.533822 2.357380 1.458148 17 H 3.958947 5.581288 5.925709 5.021663 2.933614 18 H 1.087498 3.715062 5.565103 1.812512 3.069171 19 O 4.041022 5.139216 5.643396 4.655821 1.421658 16 17 18 19 16 O 0.000000 17 H 3.771153 0.000000 18 H 2.128034 3.727710 0.000000 19 O 2.622170 3.307105 4.313266 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582237 -1.062603 0.269898 2 6 0 -1.528469 -1.375991 -0.523478 3 6 0 -0.527837 -0.380168 -0.890670 4 6 0 -0.706192 0.973534 -0.379850 5 6 0 -1.832838 1.236705 0.500563 6 6 0 -2.739770 0.273800 0.799828 7 1 0 1.219437 -0.059121 -2.125166 8 1 0 -3.335736 -1.804185 0.534669 9 1 0 -1.397059 -2.381478 -0.921047 10 6 0 0.600634 -0.751185 -1.574001 11 6 0 0.260850 1.937681 -0.592562 12 1 0 -1.924333 2.245314 0.905377 13 1 0 -3.594707 0.470115 1.442250 14 1 0 0.267751 2.882161 -0.058574 15 16 0 2.067922 -0.309577 0.322623 16 8 0 1.786528 1.121152 0.327957 17 1 0 0.778110 -1.774508 -1.867458 18 1 0 0.932995 1.926219 -1.447396 19 8 0 1.751215 -1.328891 1.261669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6530139 0.8059647 0.6976004 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 341.3006409127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000971 -0.002743 -0.002670 Ang= 0.45 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) = -0.447357383479E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9999 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 -0.000333436 -0.000100476 0.000278154 2 6 0.001618171 -0.000031105 -0.000568435 3 6 0.002659359 0.004034346 -0.000668274 4 6 -0.002975568 0.000339640 0.000229010 5 6 -0.000222717 -0.000183347 -0.000289757 6 6 -0.000205941 0.000057875 0.000009150 7 1 -0.000256273 0.000784203 -0.000031353 8 1 -0.000043772 -0.000091827 -0.000022201 9 1 0.000008340 0.000032017 -0.000213210 10 6 -0.007553573 0.001278922 -0.004178693 11 6 0.000314740 -0.002079212 -0.000030474 12 1 0.000101603 -0.000220251 0.000305660 13 1 -0.000036323 0.000081155 0.000013947 14 1 0.001066716 -0.000706503 -0.000450841 15 16 0.004543774 -0.002638700 0.007835481 16 8 0.000665546 0.000973026 -0.000520980 17 1 0.000224570 -0.000670839 -0.000500743 18 1 0.000516051 -0.000364528 0.000010261 19 8 -0.000091268 -0.000494396 -0.001206702 ------------------------------------------------------------------- Cartesian Forces: Max 0.007835481 RMS 0.001933141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007785207 RMS 0.001127620 Search for a local minimum. Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -3.31D-04 DEPred=-3.51D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 2.8867D+00 4.8217D-01 Trust test= 9.43D-01 RLast= 1.61D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01064 0.01417 0.01658 0.01969 Eigenvalues --- 0.02055 0.02086 0.02112 0.02130 0.02149 Eigenvalues --- 0.02282 0.02957 0.04169 0.04314 0.09535 Eigenvalues --- 0.10759 0.11575 0.14173 0.14786 0.15816 Eigenvalues --- 0.15997 0.16002 0.16019 0.16156 0.19978 Eigenvalues --- 0.21762 0.22010 0.23276 0.24032 0.24653 Eigenvalues --- 0.27269 0.31923 0.32171 0.32621 0.32686 Eigenvalues --- 0.33587 0.34864 0.34894 0.34941 0.35004 Eigenvalues --- 0.35829 0.40653 0.42810 0.44703 0.45774 Eigenvalues --- 0.46060 0.55262 0.59527 0.880671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.43179100D-04 EMin= 5.57667983D-03 Quartic linear search produced a step of -0.04373. Iteration 1 RMS(Cart)= 0.01467041 RMS(Int)= 0.00027962 Iteration 2 RMS(Cart)= 0.00038923 RMS(Int)= 0.00005611 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005611 Iteration 1 RMS(Cart)= 0.00002169 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56201 -0.00065 0.00002 -0.00063 -0.00060 2.56141 R2 2.73300 -0.00026 0.00012 -0.00021 -0.00008 2.73292 R3 2.05955 0.00003 0.00003 -0.00011 -0.00008 2.05947 R4 2.75651 0.00131 0.00009 0.00253 0.00261 2.75913 R5 2.05827 -0.00006 0.00000 0.00021 0.00021 2.05848 R6 2.75489 -0.00235 -0.00030 -0.00292 -0.00328 2.75162 R7 2.58971 0.00392 0.00059 0.00813 0.00873 2.59844 R8 2.74740 -0.00026 -0.00017 0.00044 0.00027 2.74767 R9 2.61165 -0.00396 -0.00065 -0.01010 -0.01079 2.60086 R10 2.56284 -0.00038 -0.00002 -0.00057 -0.00059 2.56225 R11 2.06105 -0.00025 -0.00003 -0.00027 -0.00030 2.06074 R12 2.05465 -0.00001 0.00001 -0.00013 -0.00012 2.05453 R13 2.04025 0.00054 0.00014 0.00105 0.00119 2.04144 R14 4.60765 -0.00779 0.00000 0.00000 0.00000 4.60765 R15 2.03951 0.00061 0.00019 0.00059 0.00078 2.04029 R16 2.05036 -0.00055 -0.00003 -0.00178 -0.00181 2.04855 R17 3.70394 -0.00088 0.00000 0.00000 0.00000 3.70394 R18 2.05507 -0.00028 0.00002 -0.00087 -0.00085 2.05422 R19 2.75550 0.00032 0.00002 0.00127 0.00130 2.75680 R20 2.68654 0.00117 -0.00011 0.00239 0.00228 2.68882 A1 2.10911 -0.00024 -0.00010 0.00033 0.00024 2.10934 A2 2.12028 0.00003 0.00019 -0.00203 -0.00184 2.11844 A3 2.05379 0.00021 -0.00010 0.00171 0.00161 2.05539 A4 2.12079 0.00014 0.00007 -0.00022 -0.00016 2.12063 A5 2.11855 -0.00016 0.00012 -0.00154 -0.00142 2.11713 A6 2.04381 0.00003 -0.00019 0.00177 0.00159 2.04540 A7 2.05081 -0.00028 -0.00006 -0.00099 -0.00105 2.04977 A8 2.10084 0.00066 0.00017 0.00201 0.00223 2.10306 A9 2.12570 -0.00040 -0.00009 -0.00155 -0.00171 2.12399 A10 2.06586 0.00034 0.00006 0.00190 0.00198 2.06783 A11 2.10397 -0.00003 0.00000 -0.00316 -0.00328 2.10069 A12 2.10501 -0.00030 0.00001 0.00128 0.00138 2.10639 A13 2.12155 0.00024 0.00010 -0.00081 -0.00073 2.12082 A14 2.04561 -0.00013 -0.00024 0.00164 0.00141 2.04702 A15 2.11599 -0.00010 0.00013 -0.00085 -0.00070 2.11529 A16 2.09715 -0.00019 -0.00010 0.00018 0.00007 2.09722 A17 2.05895 0.00019 -0.00009 0.00185 0.00176 2.06071 A18 2.12706 0.00000 0.00019 -0.00202 -0.00183 2.12523 A19 2.15672 -0.00030 0.00015 -0.00128 -0.00124 2.15548 A20 2.12668 -0.00032 0.00005 0.00001 -0.00005 2.12663 A21 1.95490 0.00071 -0.00009 0.00898 0.00878 1.96367 A22 2.13647 -0.00094 -0.00077 -0.00110 -0.00188 2.13459 A23 1.75356 -0.00056 0.00013 -0.00715 -0.00724 1.74632 A24 2.14851 0.00005 0.00044 -0.00367 -0.00322 2.14529 A25 1.69768 0.00042 0.00074 -0.00473 -0.00384 1.69384 A26 1.97371 0.00088 0.00039 0.00361 0.00399 1.97770 A27 1.45421 0.00046 -0.00103 0.01825 0.01723 1.47144 A28 2.28909 0.00001 0.00069 -0.00397 -0.00328 2.28581 A29 2.16187 -0.00100 0.00033 -0.00633 -0.00628 2.15559 D1 -0.01712 0.00000 0.00001 0.00128 0.00127 -0.01585 D2 3.13324 -0.00012 -0.00026 0.00026 -0.00002 3.13322 D3 3.12923 0.00004 0.00017 -0.00010 0.00008 3.12931 D4 -0.00359 -0.00008 -0.00010 -0.00112 -0.00122 -0.00481 D5 0.00661 -0.00001 -0.00024 0.00079 0.00056 0.00717 D6 -3.12711 -0.00004 -0.00029 0.00048 0.00020 -3.12691 D7 -3.13956 -0.00005 -0.00040 0.00210 0.00170 -3.13786 D8 0.00989 -0.00008 -0.00045 0.00180 0.00135 0.01124 D9 -0.00738 0.00004 0.00000 0.00234 0.00233 -0.00505 D10 3.02037 -0.00012 0.00020 -0.00295 -0.00280 3.01757 D11 3.12580 0.00015 0.00025 0.00330 0.00356 3.12936 D12 -0.12963 -0.00001 0.00046 -0.00199 -0.00157 -0.13120 D13 0.04084 -0.00005 0.00022 -0.00769 -0.00744 0.03340 D14 3.04477 -0.00003 0.00080 -0.00745 -0.00664 3.03813 D15 -2.98518 0.00003 -0.00001 -0.00257 -0.00252 -2.98770 D16 0.01874 0.00006 0.00058 -0.00233 -0.00172 0.01702 D17 2.81003 0.00033 -0.00026 0.01973 0.01951 2.82953 D18 0.01144 -0.00015 -0.00063 -0.01052 -0.01114 0.00030 D19 -0.45039 0.00018 -0.00004 0.01426 0.01422 -0.43617 D20 3.03422 -0.00030 -0.00041 -0.01598 -0.01643 3.01778 D21 -0.05275 0.00003 -0.00047 0.01004 0.00955 -0.04320 D22 3.09760 0.00016 -0.00030 0.01174 0.01142 3.10902 D23 -3.05659 -0.00002 -0.00105 0.01017 0.00913 -3.04746 D24 0.09376 0.00010 -0.00088 0.01187 0.01101 0.10476 D25 -2.90953 0.00002 -0.00045 -0.00875 -0.00913 -2.91866 D26 -1.06557 -0.00021 0.00028 -0.02012 -0.01968 -1.08525 D27 0.48451 -0.00001 -0.00081 -0.00337 -0.00416 0.48034 D28 0.09129 0.00010 0.00015 -0.00848 -0.00828 0.08301 D29 1.93525 -0.00013 0.00087 -0.01984 -0.01883 1.91642 D30 -2.79786 0.00007 -0.00021 -0.00309 -0.00331 -2.80117 D31 0.02907 -0.00002 0.00047 -0.00661 -0.00612 0.02295 D32 -3.12070 0.00001 0.00052 -0.00627 -0.00574 -3.12644 D33 -3.12163 -0.00015 0.00030 -0.00836 -0.00806 -3.12969 D34 0.01178 -0.00012 0.00034 -0.00802 -0.00767 0.00411 D35 0.64963 0.00038 -0.00218 0.05570 0.05351 0.70314 D36 2.83065 -0.00064 -0.00272 0.05101 0.04833 2.87898 D37 -1.48865 0.00026 -0.00248 0.05664 0.05417 -1.43447 D38 -1.68102 -0.00117 0.00441 -0.08115 -0.07674 -1.75776 Item Value Threshold Converged? Maximum Force 0.003900 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.078396 0.001800 NO RMS Displacement 0.014821 0.001200 NO Predicted change in Energy=-1.264274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947694 -1.011179 -0.415591 2 6 0 1.838269 -1.526175 0.168509 3 6 0 0.755205 -0.667444 0.638983 4 6 0 0.913333 0.769317 0.463141 5 6 0 2.109629 1.258785 -0.202757 6 6 0 3.088840 0.414715 -0.611550 7 1 0 -1.133680 -0.675080 1.701773 8 1 0 3.759921 -1.653260 -0.755788 9 1 0 1.720962 -2.599499 0.312686 10 6 0 -0.421200 -1.214369 1.094684 11 6 0 -0.118816 1.625737 0.772108 12 1 0 2.193527 2.335763 -0.351977 13 1 0 3.991285 0.777489 -1.097364 14 1 0 -0.117889 2.666834 0.469987 15 16 0 -1.700830 -0.400662 -0.814651 16 8 0 -1.471348 1.006123 -0.504021 17 1 0 -0.581072 -2.281845 1.119783 18 1 0 -0.874207 1.395196 1.519040 19 8 0 -1.282390 -1.192107 -1.920573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355440 0.000000 3 C 2.457089 1.460066 0.000000 4 C 2.842703 2.492308 1.456093 0.000000 5 C 2.429072 2.822672 2.500670 1.454003 0.000000 6 C 1.446201 2.437103 2.860202 2.452251 1.355884 7 H 4.610185 3.450760 2.167364 2.794772 4.229199 8 H 1.089824 2.136170 3.456232 3.931633 3.392539 9 H 2.134951 1.089299 2.184489 3.467539 3.911918 10 C 3.697521 2.461752 1.375034 2.472819 3.768944 11 C 4.215143 3.758865 2.457705 1.376316 2.459874 12 H 3.431448 3.913014 3.474194 2.181071 1.090498 13 H 2.180191 3.397762 3.946512 3.450948 2.138364 14 H 4.869274 4.636677 3.450835 2.159638 2.719747 15 S 4.705396 3.841693 2.866414 3.136152 4.200926 16 O 4.858524 4.221184 3.010784 2.584217 3.602498 17 H 4.052672 2.707244 2.150139 3.460349 4.639509 18 H 4.913284 4.209022 2.771996 2.168396 3.447676 19 O 4.493475 3.770196 3.313366 3.788202 4.523667 6 7 8 9 10 6 C 0.000000 7 H 4.936476 0.000000 8 H 2.178916 5.562713 0.000000 9 H 3.436682 3.712403 2.488846 0.000000 10 C 4.229128 1.080286 4.593326 2.668139 0.000000 11 C 3.697315 2.681042 5.303856 4.631249 2.874316 12 H 2.135272 4.934914 4.304528 5.002190 4.640373 13 H 1.087212 6.017508 2.465512 4.306583 5.314377 14 H 4.065080 3.703717 5.933225 5.580357 3.942839 15 S 4.862821 2.594099 5.602880 4.220715 2.438265 16 O 4.599634 2.793921 5.873830 4.884503 2.930743 17 H 4.872084 1.796047 4.770441 2.460014 1.079674 18 H 4.605051 2.094459 5.995254 4.914039 2.682372 19 O 4.837672 3.662078 5.195603 3.998540 3.135908 11 12 13 14 15 11 C 0.000000 12 H 2.667327 0.000000 13 H 4.594277 2.493141 0.000000 14 H 1.084049 2.475455 4.786599 0.000000 15 S 3.021070 4.782061 5.819635 3.683141 0.000000 16 O 1.960043 3.901585 5.499517 2.353403 1.458834 17 H 3.950160 5.584513 5.931418 5.012605 2.921429 18 H 1.087048 3.714346 5.558790 1.813724 3.058517 19 O 4.067515 5.195033 5.689344 4.686392 1.422864 16 17 18 19 16 O 0.000000 17 H 3.773602 0.000000 18 H 2.144932 3.710251 0.000000 19 O 2.621935 3.305018 4.323389 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571644 -1.080728 0.280016 2 6 0 -1.520311 -1.385346 -0.519435 3 6 0 -0.530681 -0.379595 -0.894791 4 6 0 -0.718153 0.970354 -0.382250 5 6 0 -1.845265 1.226752 0.499795 6 6 0 -2.739529 0.255228 0.807779 7 1 0 1.220463 -0.037112 -2.125102 8 1 0 -3.315342 -1.830322 0.549715 9 1 0 -1.382571 -2.391033 -0.914648 10 6 0 0.603238 -0.739615 -1.584233 11 6 0 0.239856 1.935039 -0.596371 12 1 0 -1.949387 2.236912 0.897189 13 1 0 -3.591481 0.446007 1.455707 14 1 0 0.237190 2.881505 -0.067829 15 16 0 2.067066 -0.292064 0.313671 16 8 0 1.753111 1.131960 0.355936 17 1 0 0.796903 -1.763359 -1.867320 18 1 0 0.910706 1.921775 -1.451625 19 8 0 1.808812 -1.332445 1.249328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6500117 0.8043301 0.6965954 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 341.1825668689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001384 -0.001506 -0.004442 Ang= -0.56 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) = -0.454215759584E-02 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9999 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 -0.000214851 -0.000167815 0.000193426 2 6 0.000255647 0.000160803 0.000135475 3 6 -0.000836742 -0.000415886 0.000426979 4 6 0.001360249 -0.002272953 -0.000418102 5 6 0.000248649 -0.000272303 -0.000369366 6 6 -0.000003393 0.000136653 -0.000060548 7 1 0.000513301 0.000122640 0.000369981 8 1 0.000083838 0.000029747 -0.000138553 9 1 -0.000183146 0.000167613 -0.000041273 10 6 -0.003551571 0.003087866 -0.007550436 11 6 -0.002862560 0.001893867 0.001240118 12 1 -0.000136555 -0.000143047 0.000158262 13 1 0.000154628 -0.000088234 0.000051213 14 1 0.000554090 0.000106626 -0.000493899 15 16 0.004263799 -0.002020552 0.005785195 16 8 -0.000011244 0.000021097 0.000396659 17 1 0.000636968 -0.000152461 0.000270535 18 1 -0.000302100 -0.000041799 -0.000214386 19 8 0.000030993 -0.000151861 0.000258721 ------------------------------------------------------------------- Cartesian Forces: Max 0.007550436 RMS 0.001670314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007236912 RMS 0.000958854 Search for a local minimum. Step number 17 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -6.86D-05 DEPred=-1.26D-04 R= 5.42D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 2.8867D+00 3.9663D-01 Trust test= 5.42D-01 RLast= 1.32D-01 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00569 0.01065 0.01416 0.01652 0.01935 Eigenvalues --- 0.02052 0.02084 0.02114 0.02130 0.02149 Eigenvalues --- 0.02269 0.03569 0.04254 0.04513 0.09486 Eigenvalues --- 0.10554 0.11709 0.13850 0.14782 0.15872 Eigenvalues --- 0.16001 0.16011 0.16032 0.16141 0.19640 Eigenvalues --- 0.22008 0.22407 0.23513 0.24121 0.24621 Eigenvalues --- 0.27277 0.31517 0.32102 0.32604 0.32691 Eigenvalues --- 0.33234 0.34864 0.34897 0.34965 0.35014 Eigenvalues --- 0.35622 0.40896 0.42770 0.44453 0.45754 Eigenvalues --- 0.45881 0.55521 0.65001 0.879711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-4.45195490D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69274 0.30726 Iteration 1 RMS(Cart)= 0.00805051 RMS(Int)= 0.00004287 Iteration 2 RMS(Cart)= 0.00004263 RMS(Int)= 0.00001642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56141 -0.00031 0.00019 -0.00049 -0.00030 2.56111 R2 2.73292 -0.00018 0.00002 -0.00084 -0.00082 2.73210 R3 2.05947 0.00009 0.00002 0.00018 0.00020 2.05967 R4 2.75913 -0.00015 -0.00080 0.00117 0.00037 2.75950 R5 2.05848 -0.00015 -0.00006 -0.00010 -0.00017 2.05831 R6 2.75162 -0.00036 0.00101 -0.00248 -0.00146 2.75015 R7 2.59844 -0.00186 -0.00268 0.00271 0.00003 2.59847 R8 2.74767 0.00031 -0.00008 0.00067 0.00059 2.74825 R9 2.60086 0.00327 0.00332 0.00338 0.00670 2.60756 R10 2.56225 0.00002 0.00018 0.00007 0.00025 2.56250 R11 2.06074 -0.00017 0.00009 -0.00048 -0.00039 2.06035 R12 2.05453 0.00008 0.00004 0.00009 0.00013 2.05466 R13 2.04144 -0.00007 -0.00037 0.00027 -0.00010 2.04135 R14 4.60765 -0.00724 0.00000 0.00000 0.00000 4.60765 R15 2.04029 0.00006 -0.00024 0.00057 0.00033 2.04062 R16 2.04855 0.00024 0.00055 -0.00060 -0.00004 2.04851 R17 3.70394 -0.00092 0.00000 0.00000 0.00000 3.70394 R18 2.05422 0.00007 0.00026 -0.00034 -0.00008 2.05415 R19 2.75680 -0.00039 -0.00040 -0.00071 -0.00111 2.75568 R20 2.68882 -0.00011 -0.00070 0.00120 0.00050 2.68932 A1 2.10934 -0.00018 -0.00007 -0.00090 -0.00097 2.10837 A2 2.11844 0.00020 0.00056 -0.00011 0.00045 2.11890 A3 2.05539 -0.00002 -0.00049 0.00101 0.00051 2.05591 A4 2.12063 0.00022 0.00005 0.00113 0.00118 2.12181 A5 2.11713 0.00006 0.00044 -0.00061 -0.00018 2.11695 A6 2.04540 -0.00029 -0.00049 -0.00050 -0.00099 2.04441 A7 2.04977 0.00028 0.00032 0.00003 0.00036 2.05012 A8 2.10306 -0.00052 -0.00068 -0.00211 -0.00280 2.10026 A9 2.12399 0.00023 0.00053 0.00184 0.00238 2.12637 A10 2.06783 -0.00059 -0.00061 -0.00118 -0.00179 2.06604 A11 2.10069 0.00102 0.00101 0.00561 0.00664 2.10733 A12 2.10639 -0.00044 -0.00042 -0.00466 -0.00511 2.10128 A13 2.12082 0.00040 0.00022 0.00164 0.00187 2.12269 A14 2.04702 -0.00038 -0.00043 -0.00069 -0.00113 2.04590 A15 2.11529 -0.00002 0.00022 -0.00099 -0.00078 2.11451 A16 2.09722 -0.00013 -0.00002 -0.00066 -0.00068 2.09654 A17 2.06071 -0.00007 -0.00054 0.00090 0.00036 2.06106 A18 2.12523 0.00020 0.00056 -0.00023 0.00033 2.12556 A19 2.15548 -0.00029 0.00038 -0.00411 -0.00378 2.15170 A20 2.12663 -0.00051 0.00002 -0.00469 -0.00472 2.12190 A21 1.96367 0.00054 -0.00270 0.00512 0.00237 1.96604 A22 2.13459 -0.00076 0.00058 -0.00722 -0.00665 2.12794 A23 1.74632 -0.00074 0.00222 -0.00283 -0.00055 1.74577 A24 2.14529 0.00057 0.00099 0.00195 0.00293 2.14822 A25 1.69384 0.00076 0.00118 -0.00129 -0.00015 1.69369 A26 1.97770 0.00029 -0.00123 0.00613 0.00491 1.98261 A27 1.47144 -0.00026 -0.00529 0.00209 -0.00320 1.46824 A28 2.28581 0.00056 0.00101 0.00078 0.00179 2.28760 A29 2.15559 -0.00192 0.00193 -0.00444 -0.00244 2.15315 D1 -0.01585 0.00000 -0.00039 -0.00005 -0.00044 -0.01629 D2 3.13322 -0.00010 0.00001 -0.00252 -0.00251 3.13071 D3 3.12931 0.00006 -0.00002 0.00085 0.00082 3.13013 D4 -0.00481 -0.00004 0.00038 -0.00162 -0.00125 -0.00606 D5 0.00717 0.00000 -0.00017 -0.00071 -0.00088 0.00629 D6 -3.12691 -0.00003 -0.00006 -0.00142 -0.00149 -3.12839 D7 -3.13786 -0.00005 -0.00052 -0.00158 -0.00210 -3.13996 D8 0.01124 -0.00009 -0.00041 -0.00229 -0.00270 0.00854 D9 -0.00505 -0.00006 -0.00072 0.00152 0.00080 -0.00425 D10 3.01757 -0.00009 0.00086 -0.00051 0.00037 3.01794 D11 3.12936 0.00004 -0.00109 0.00389 0.00279 3.13215 D12 -0.13120 0.00001 0.00048 0.00187 0.00236 -0.12884 D13 0.03340 0.00010 0.00229 -0.00226 0.00001 0.03342 D14 3.03813 -0.00003 0.00204 -0.00458 -0.00255 3.03558 D15 -2.98770 0.00018 0.00077 0.00007 0.00084 -2.98687 D16 0.01702 0.00005 0.00053 -0.00224 -0.00173 0.01529 D17 2.82953 -0.00048 -0.00599 -0.00658 -0.01257 2.81696 D18 0.00030 0.00051 0.00342 0.00756 0.01098 0.01128 D19 -0.43617 -0.00051 -0.00437 -0.00884 -0.01319 -0.44937 D20 3.01778 0.00048 0.00505 0.00531 0.01036 3.02814 D21 -0.04320 -0.00010 -0.00293 0.00158 -0.00135 -0.04455 D22 3.10902 0.00001 -0.00351 0.00553 0.00202 3.11105 D23 -3.04746 -0.00009 -0.00281 0.00306 0.00025 -3.04721 D24 0.10476 0.00002 -0.00338 0.00702 0.00362 0.10839 D25 -2.91866 0.00045 0.00280 0.00298 0.00576 -2.91290 D26 -1.08525 0.00060 0.00605 -0.00315 0.00286 -1.08239 D27 0.48034 -0.00009 0.00128 -0.00212 -0.00084 0.47950 D28 0.08301 0.00031 0.00254 0.00091 0.00344 0.08645 D29 1.91642 0.00046 0.00578 -0.00522 0.00053 1.91696 D30 -2.80117 -0.00023 0.00102 -0.00419 -0.00317 -2.80434 D31 0.02295 0.00006 0.00188 -0.00008 0.00180 0.02475 D32 -3.12644 0.00009 0.00176 0.00066 0.00242 -3.12402 D33 -3.12969 -0.00006 0.00248 -0.00418 -0.00171 -3.13140 D34 0.00411 -0.00002 0.00236 -0.00344 -0.00108 0.00302 D35 0.70314 0.00059 -0.01644 0.01977 0.00334 0.70647 D36 2.87898 -0.00018 -0.01485 0.01102 -0.00385 2.87514 D37 -1.43447 0.00005 -0.01665 0.01747 0.00082 -1.43365 D38 -1.75776 0.00039 0.02358 -0.01950 0.00408 -1.75368 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.027736 0.001800 NO RMS Displacement 0.008054 0.001200 NO Predicted change in Energy=-4.641577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948486 -1.011229 -0.415598 2 6 0 1.837936 -1.526373 0.165856 3 6 0 0.753861 -0.668933 0.636967 4 6 0 0.910862 0.767537 0.464175 5 6 0 2.108422 1.256960 -0.200160 6 6 0 3.089522 0.414652 -0.608507 7 1 0 -1.128586 -0.685933 1.706574 8 1 0 3.760687 -1.653044 -0.756704 9 1 0 1.718902 -2.599949 0.306019 10 6 0 -0.421495 -1.220800 1.089448 11 6 0 -0.120767 1.631597 0.769402 12 1 0 2.193064 2.334163 -0.345776 13 1 0 3.993182 0.779097 -1.090952 14 1 0 -0.109402 2.670175 0.459018 15 16 0 -1.707189 -0.393523 -0.809957 16 8 0 -1.472661 1.013764 -0.508265 17 1 0 -0.569822 -2.290020 1.118410 18 1 0 -0.882026 1.407831 1.512369 19 8 0 -1.285742 -1.197634 -1.905896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355279 0.000000 3 C 2.457934 1.460263 0.000000 4 C 2.844278 2.492083 1.455318 0.000000 5 C 2.428333 2.820296 2.498936 1.454313 0.000000 6 C 1.445766 2.435914 2.860187 2.453921 1.356019 7 H 4.607814 3.446797 2.165169 2.795618 4.229503 8 H 1.089931 2.136383 3.457136 3.933351 3.392321 9 H 2.134629 1.089211 2.183954 3.466685 3.909436 10 C 3.696736 2.459965 1.375049 2.473788 3.768669 11 C 4.220080 3.764779 2.464742 1.379864 2.459612 12 H 3.430334 3.910450 3.472129 2.180454 1.090291 13 H 2.180083 3.397034 3.946605 3.452426 2.138733 14 H 4.865015 4.635632 3.453481 2.158935 2.711169 15 S 4.713002 3.847528 2.868137 3.134591 4.201766 16 O 4.863716 4.226913 3.016692 2.586011 3.602532 17 H 4.045612 2.699595 2.147521 3.459639 4.636021 18 H 4.923589 4.221474 2.784853 2.173278 3.449392 19 O 4.492708 3.762657 3.302372 3.782089 4.522711 6 7 8 9 10 6 C 0.000000 7 H 4.935922 0.000000 8 H 2.178942 5.559499 0.000000 9 H 3.435516 3.705834 2.488954 0.000000 10 C 4.229065 1.080235 4.591923 2.664041 0.000000 11 C 3.699398 2.695354 5.308818 4.637358 2.886007 12 H 2.134757 4.936242 4.303966 4.999513 4.640426 13 H 1.087279 6.017057 2.465986 4.306023 5.314424 14 H 4.057106 3.722713 5.928388 5.580351 3.954053 15 S 4.868487 2.598694 5.611318 4.225141 2.438264 16 O 4.602445 2.812983 5.878904 4.889587 2.941244 17 H 4.867061 1.797568 4.761837 2.448324 1.079847 18 H 4.610609 2.117157 6.006033 4.927718 2.701972 19 O 4.840002 3.651914 5.195622 3.985843 3.117618 11 12 13 14 15 11 C 0.000000 12 H 2.662900 0.000000 13 H 4.594807 2.492778 0.000000 14 H 1.084026 2.462102 4.775958 0.000000 15 S 3.018645 4.782019 5.826510 3.680960 0.000000 16 O 1.960043 3.899667 5.501821 2.353256 1.458245 17 H 3.962643 5.582155 5.926361 5.024970 2.934093 18 H 1.087008 3.710388 5.562395 1.816593 3.052698 19 O 4.064349 5.197082 5.695493 4.683646 1.423128 16 17 18 19 16 O 0.000000 17 H 3.791594 0.000000 18 H 2.141752 3.731860 0.000000 19 O 2.622707 3.294279 4.316939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576457 -1.075098 0.286414 2 6 0 -1.523823 -1.387564 -0.508010 3 6 0 -0.530888 -0.387313 -0.890037 4 6 0 -0.715099 0.966654 -0.389244 5 6 0 -1.843671 1.231147 0.489048 6 6 0 -2.742138 0.265141 0.802697 7 1 0 1.214886 -0.064236 -2.129332 8 1 0 -3.321764 -1.821371 0.561267 9 1 0 -1.385739 -2.397007 -0.893157 10 6 0 0.602216 -0.759583 -1.574324 11 6 0 0.244713 1.934595 -0.603430 12 1 0 -1.947104 2.244949 0.876657 13 1 0 -3.595754 0.464040 1.446090 14 1 0 0.234357 2.879523 -0.072285 15 16 0 2.070178 -0.287448 0.314408 16 8 0 1.755170 1.135735 0.356837 17 1 0 0.782080 -1.787023 -1.853766 18 1 0 0.922134 1.920657 -1.453425 19 8 0 1.805448 -1.331765 1.244254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6518277 0.8043951 0.6951993 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 341.1426064058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002892 0.000038 0.000635 Ang= 0.34 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) = -0.457552082867E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9999 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 -0.000111616 -0.000241326 0.000051647 2 6 0.000058076 0.000069392 0.000088784 3 6 -0.000700450 0.000014388 0.000068977 4 6 -0.000572021 -0.000201187 -0.000125913 5 6 0.000295904 -0.000164138 0.000020281 6 6 -0.000065131 0.000336692 0.000007088 7 1 0.000090003 -0.000005597 -0.000020936 8 1 0.000048076 0.000057587 -0.000075675 9 1 -0.000127061 0.000071649 0.000011602 10 6 -0.003364321 0.003832767 -0.006123472 11 6 -0.000826121 -0.001121504 -0.000098447 12 1 -0.000115975 -0.000005094 0.000009625 13 1 0.000073282 -0.000076056 0.000028408 14 1 0.000310828 0.000192914 -0.000146183 15 16 0.004624201 -0.003384105 0.005709122 16 8 0.000457930 0.000542736 0.000886121 17 1 -0.000060261 -0.000025241 -0.000207852 18 1 0.000213334 -0.000008843 -0.000187615 19 8 -0.000228677 0.000114967 0.000104439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006123472 RMS 0.001532126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007898336 RMS 0.000923935 Search for a local minimum. Step number 18 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -3.34D-05 DEPred=-4.64D-05 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.8867D+00 9.6445D-02 Trust test= 7.19D-01 RLast= 3.21D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00619 0.01066 0.01415 0.01633 0.01981 Eigenvalues --- 0.02024 0.02088 0.02121 0.02130 0.02149 Eigenvalues --- 0.02317 0.03849 0.04235 0.04497 0.08645 Eigenvalues --- 0.10056 0.11659 0.14666 0.14804 0.15783 Eigenvalues --- 0.16001 0.16010 0.16022 0.16127 0.19330 Eigenvalues --- 0.22003 0.22752 0.23647 0.24421 0.26598 Eigenvalues --- 0.29173 0.31591 0.32387 0.32617 0.32723 Eigenvalues --- 0.34135 0.34859 0.34936 0.34955 0.35013 Eigenvalues --- 0.35742 0.40838 0.43609 0.44280 0.45841 Eigenvalues --- 0.47171 0.62150 0.67567 0.880771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.51278251D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70163 0.21251 0.08586 Iteration 1 RMS(Cart)= 0.00326183 RMS(Int)= 0.00000899 Iteration 2 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56111 0.00005 0.00014 -0.00009 0.00005 2.56116 R2 2.73210 0.00028 0.00025 0.00056 0.00081 2.73292 R3 2.05967 0.00003 -0.00005 0.00012 0.00007 2.05974 R4 2.75950 -0.00020 -0.00034 0.00033 0.00000 2.75949 R5 2.05831 -0.00006 0.00003 -0.00016 -0.00013 2.05818 R6 2.75015 -0.00136 0.00072 -0.00188 -0.00116 2.74900 R7 2.59847 -0.00123 -0.00076 -0.00188 -0.00264 2.59582 R8 2.74825 0.00000 -0.00020 0.00049 0.00030 2.74855 R9 2.60756 -0.00088 -0.00107 0.00035 -0.00072 2.60685 R10 2.56250 -0.00005 -0.00002 -0.00013 -0.00016 2.56235 R11 2.06035 -0.00002 0.00014 -0.00020 -0.00006 2.06029 R12 2.05466 0.00002 -0.00003 0.00005 0.00003 2.05469 R13 2.04135 -0.00007 -0.00007 -0.00009 -0.00016 2.04118 R14 4.60765 -0.00790 0.00000 0.00000 0.00000 4.60765 R15 2.04062 0.00003 -0.00016 0.00031 0.00015 2.04076 R16 2.04851 0.00023 0.00017 0.00057 0.00074 2.04925 R17 3.70394 -0.00082 0.00000 0.00000 0.00000 3.70394 R18 2.05415 -0.00028 0.00010 -0.00089 -0.00079 2.05336 R19 2.75568 0.00060 0.00022 0.00024 0.00046 2.75614 R20 2.68932 -0.00021 -0.00034 -0.00008 -0.00042 2.68890 A1 2.10837 -0.00007 0.00027 -0.00026 0.00001 2.10838 A2 2.11890 0.00013 0.00002 0.00061 0.00064 2.11953 A3 2.05591 -0.00006 -0.00029 -0.00036 -0.00065 2.05526 A4 2.12181 -0.00017 -0.00034 0.00001 -0.00033 2.12149 A5 2.11695 0.00022 0.00017 0.00084 0.00101 2.11796 A6 2.04441 -0.00005 0.00016 -0.00084 -0.00068 2.04373 A7 2.05012 0.00026 -0.00002 0.00044 0.00043 2.05055 A8 2.10026 0.00079 0.00064 0.00094 0.00158 2.10184 A9 2.12637 -0.00104 -0.00056 -0.00144 -0.00200 2.12437 A10 2.06604 0.00029 0.00037 -0.00013 0.00024 2.06628 A11 2.10733 -0.00133 -0.00170 -0.00010 -0.00179 2.10554 A12 2.10128 0.00103 0.00141 0.00056 0.00196 2.10324 A13 2.12269 -0.00020 -0.00050 0.00030 -0.00020 2.12249 A14 2.04590 -0.00001 0.00021 -0.00086 -0.00065 2.04525 A15 2.11451 0.00021 0.00029 0.00055 0.00084 2.11536 A16 2.09654 -0.00011 0.00020 -0.00031 -0.00011 2.09643 A17 2.06106 -0.00004 -0.00026 -0.00031 -0.00057 2.06049 A18 2.12556 0.00015 0.00006 0.00062 0.00068 2.12624 A19 2.15170 -0.00004 0.00123 -0.00076 0.00049 2.15219 A20 2.12190 0.00001 0.00141 -0.00165 -0.00022 2.12168 A21 1.96604 0.00006 -0.00146 0.00246 0.00102 1.96706 A22 2.12794 0.00001 0.00214 -0.00441 -0.00226 2.12568 A23 1.74577 -0.00074 0.00079 -0.00140 -0.00059 1.74518 A24 2.14822 -0.00015 -0.00060 0.00079 0.00019 2.14842 A25 1.69369 0.00046 0.00037 0.00166 0.00203 1.69572 A26 1.98261 0.00017 -0.00181 0.00366 0.00185 1.98446 A27 1.46824 0.00023 -0.00052 0.00043 -0.00010 1.46814 A28 2.28760 0.00016 -0.00025 0.00191 0.00165 2.28925 A29 2.15315 -0.00001 0.00127 0.00018 0.00147 2.15461 D1 -0.01629 -0.00001 0.00002 0.00075 0.00077 -0.01552 D2 3.13071 -0.00001 0.00075 -0.00123 -0.00048 3.13023 D3 3.13013 0.00000 -0.00025 0.00109 0.00084 3.13098 D4 -0.00606 0.00000 0.00048 -0.00088 -0.00041 -0.00646 D5 0.00629 -0.00005 0.00022 -0.00209 -0.00187 0.00442 D6 -3.12839 -0.00002 0.00043 -0.00226 -0.00183 -3.13023 D7 -3.13996 -0.00006 0.00048 -0.00242 -0.00194 3.14128 D8 0.00854 -0.00002 0.00069 -0.00259 -0.00190 0.00664 D9 -0.00425 0.00007 -0.00044 0.00154 0.00110 -0.00315 D10 3.01794 -0.00001 0.00013 0.00086 0.00099 3.01893 D11 3.13215 0.00007 -0.00114 0.00344 0.00230 3.13446 D12 -0.12884 -0.00001 -0.00057 0.00276 0.00219 -0.12665 D13 0.03342 -0.00006 0.00063 -0.00252 -0.00189 0.03153 D14 3.03558 0.00000 0.00133 0.00027 0.00160 3.03718 D15 -2.98687 -0.00011 -0.00003 -0.00200 -0.00204 -2.98891 D16 0.01529 -0.00005 0.00066 0.00079 0.00145 0.01674 D17 2.81696 -0.00004 0.00208 0.00044 0.00251 2.81947 D18 0.01128 -0.00019 -0.00232 -0.00020 -0.00251 0.00876 D19 -0.44937 -0.00002 0.00272 -0.00013 0.00258 -0.44678 D20 3.02814 -0.00017 -0.00168 -0.00077 -0.00244 3.02570 D21 -0.04455 0.00000 -0.00042 0.00129 0.00087 -0.04367 D22 3.11105 -0.00004 -0.00158 0.00249 0.00091 3.11195 D23 -3.04721 0.00014 -0.00086 -0.00144 -0.00230 -3.04951 D24 0.10839 0.00010 -0.00203 -0.00024 -0.00227 0.10612 D25 -2.91290 0.00007 -0.00094 -0.00136 -0.00230 -2.91520 D26 -1.08239 0.00013 0.00084 -0.00182 -0.00100 -1.08339 D27 0.47950 -0.00010 0.00061 -0.00207 -0.00146 0.47803 D28 0.08645 0.00007 -0.00031 0.00144 0.00112 0.08757 D29 1.91696 0.00012 0.00146 0.00098 0.00242 1.91938 D30 -2.80434 -0.00011 0.00123 0.00072 0.00196 -2.80239 D31 0.02475 0.00005 -0.00001 0.00102 0.00100 0.02575 D32 -3.12402 0.00001 -0.00023 0.00119 0.00096 -3.12306 D33 -3.13140 0.00009 0.00120 -0.00024 0.00096 -3.13044 D34 0.00302 0.00005 0.00098 -0.00007 0.00091 0.00394 D35 0.70647 -0.00031 -0.00559 -0.00011 -0.00570 0.70078 D36 2.87514 -0.00037 -0.00300 -0.00462 -0.00763 2.86751 D37 -1.43365 -0.00020 -0.00490 -0.00099 -0.00588 -1.43954 D38 -1.75368 -0.00034 0.00537 -0.00118 0.00419 -1.74949 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.012048 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-1.125050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947668 -1.011671 -0.416241 2 6 0 1.837260 -1.526458 0.165860 3 6 0 0.753863 -0.668294 0.637209 4 6 0 0.910300 0.767441 0.462947 5 6 0 2.108145 1.256995 -0.201123 6 6 0 3.089420 0.414640 -0.608675 7 1 0 -1.127544 -0.679557 1.706568 8 1 0 3.759583 -1.653259 -0.758563 9 1 0 1.716554 -2.599822 0.305689 10 6 0 -0.420714 -1.216892 1.091441 11 6 0 -0.121632 1.629566 0.770901 12 1 0 2.191969 2.334234 -0.346703 13 1 0 3.993914 0.778336 -1.090153 14 1 0 -0.109759 2.668670 0.460928 15 16 0 -1.704104 -0.397263 -0.812831 16 8 0 -1.474734 1.009686 -0.504494 17 1 0 -0.571444 -2.285863 1.120095 18 1 0 -0.880936 1.404339 1.514814 19 8 0 -1.280575 -1.196489 -1.911248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355306 0.000000 3 C 2.457732 1.460262 0.000000 4 C 2.844130 2.491884 1.454707 0.000000 5 C 2.428563 2.820579 2.498723 1.454471 0.000000 6 C 1.446197 2.436323 2.860035 2.453855 1.355936 7 H 4.606949 3.446895 2.164105 2.791631 4.226015 8 H 1.089966 2.136812 3.457266 3.933228 3.392280 9 H 2.135193 1.089143 2.183456 3.466011 3.909634 10 C 3.696108 2.459873 1.373651 2.470663 3.766425 11 C 4.219721 3.763485 2.462625 1.379485 2.460802 12 H 3.430888 3.910688 3.471513 2.180149 1.090258 13 H 2.180117 3.397176 3.946448 3.452668 2.139068 14 H 4.864380 4.634333 3.451412 2.157591 2.711132 15 S 4.708903 3.843719 2.866649 3.133568 4.200476 16 O 4.863262 4.225009 3.014257 2.585152 3.604194 17 H 4.045744 2.699836 2.146194 3.456887 4.634399 18 H 4.921817 4.218748 2.781827 2.172692 3.449747 19 O 4.488568 3.760871 3.303417 3.780708 4.519683 6 7 8 9 10 6 C 0.000000 7 H 4.933600 0.000000 8 H 2.178942 5.559585 0.000000 9 H 3.436248 3.706585 2.490498 0.000000 10 C 4.227686 1.080148 4.592147 2.664173 0.000000 11 C 3.700018 2.686891 5.308486 4.634984 2.880020 12 H 2.135155 4.931331 4.304316 4.999654 4.637333 13 H 1.087293 6.014685 2.465262 4.306587 5.313118 14 H 4.057024 3.714584 5.927734 5.578219 3.948649 15 S 4.866081 2.599901 5.606456 4.219391 2.438264 16 O 4.603959 2.804083 5.878257 4.885618 2.935237 17 H 4.866548 1.798170 4.763123 2.448829 1.079926 18 H 4.610037 2.107180 6.004295 4.923641 2.694791 19 O 4.836248 3.657763 5.190425 3.983333 3.123446 11 12 13 14 15 11 C 0.000000 12 H 2.664272 0.000000 13 H 4.596285 2.494101 0.000000 14 H 1.084418 2.462126 4.776960 0.000000 15 S 3.020010 4.780976 5.824633 3.682980 0.000000 16 O 1.960043 3.901798 5.504782 2.355297 1.458488 17 H 3.956621 5.579717 5.925960 5.019467 2.930176 18 H 1.086589 3.711158 5.562544 1.817670 3.056355 19 O 4.064930 5.193492 5.691605 4.683746 1.422905 16 17 18 19 16 O 0.000000 17 H 3.783631 0.000000 18 H 2.141484 3.724134 0.000000 19 O 2.623711 3.298279 4.319944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574452 -1.077191 0.282209 2 6 0 -1.521938 -1.385416 -0.514073 3 6 0 -0.530268 -0.382397 -0.892107 4 6 0 -0.714385 0.968430 -0.384623 5 6 0 -1.843353 1.228953 0.494607 6 6 0 -2.741568 0.261342 0.803638 7 1 0 1.214059 -0.047937 -2.128557 8 1 0 -3.318941 -1.824983 0.555284 9 1 0 -1.381670 -2.392988 -0.903117 10 6 0 0.601894 -0.747790 -1.578848 11 6 0 0.244966 1.936454 -0.598057 12 1 0 -1.946475 2.241215 0.886213 13 1 0 -3.596158 0.456628 1.446868 14 1 0 0.233591 2.879790 -0.063314 15 16 0 2.068276 -0.291204 0.314928 16 8 0 1.756902 1.133064 0.356084 17 1 0 0.784681 -1.773680 -1.862359 18 1 0 0.920338 1.924976 -1.449183 19 8 0 1.802197 -1.335323 1.244270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513074 0.8048673 0.6959774 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 341.1925127133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001893 0.000122 0.000043 Ang= -0.22 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) = -0.458753745437E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9999 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 -0.000136541 -0.000082020 0.000090184 2 6 0.000149548 0.000067245 -0.000071519 3 6 0.000385228 0.000202846 -0.000278721 4 6 0.000011225 0.000022819 -0.000022439 5 6 0.000108497 -0.000111060 0.000033877 6 6 -0.000108523 0.000082049 0.000021302 7 1 -0.000000704 -0.000027494 0.000068922 8 1 -0.000002880 0.000039161 -0.000028325 9 1 -0.000019767 0.000041503 0.000011014 10 6 -0.004479211 0.002589574 -0.006028223 11 6 -0.000605741 -0.000371743 -0.000343487 12 1 -0.000047650 -0.000009139 -0.000009441 13 1 0.000023900 -0.000042054 0.000029312 14 1 0.000092671 0.000070460 -0.000061783 15 16 0.004449772 -0.002839579 0.006024407 16 8 0.000352599 0.000317728 0.000540457 17 1 -0.000072044 -0.000070250 0.000018952 18 1 0.000020757 0.000032948 -0.000098637 19 8 -0.000121137 0.000087006 0.000104150 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028223 RMS 0.001503635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007665485 RMS 0.000845406 Search for a local minimum. Step number 19 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.20D-05 DEPred=-1.13D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 2.8867D+00 5.1311D-02 Trust test= 1.07D+00 RLast= 1.71D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00627 0.01059 0.01421 0.01633 0.01984 Eigenvalues --- 0.02004 0.02084 0.02107 0.02129 0.02149 Eigenvalues --- 0.02347 0.03862 0.04284 0.04568 0.07756 Eigenvalues --- 0.10165 0.11546 0.14593 0.14921 0.15678 Eigenvalues --- 0.15980 0.16002 0.16022 0.16159 0.19129 Eigenvalues --- 0.22003 0.22764 0.23241 0.24437 0.26547 Eigenvalues --- 0.28755 0.31779 0.32303 0.32635 0.32718 Eigenvalues --- 0.33655 0.34861 0.34898 0.34960 0.35015 Eigenvalues --- 0.36121 0.40977 0.43593 0.44196 0.45868 Eigenvalues --- 0.49946 0.66628 0.72119 0.883771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.85440333D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08441 -0.07404 -0.01219 0.00182 Iteration 1 RMS(Cart)= 0.00147007 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56116 -0.00016 0.00000 -0.00033 -0.00032 2.56083 R2 2.73292 0.00000 0.00006 -0.00028 -0.00022 2.73270 R3 2.05974 -0.00002 0.00001 -0.00004 -0.00004 2.05970 R4 2.75949 -0.00005 0.00000 -0.00030 -0.00030 2.75919 R5 2.05818 -0.00004 -0.00001 -0.00014 -0.00015 2.05803 R6 2.74900 -0.00020 -0.00011 -0.00058 -0.00069 2.74831 R7 2.59582 0.00049 -0.00024 0.00124 0.00100 2.59683 R8 2.74855 -0.00008 0.00003 -0.00030 -0.00027 2.74828 R9 2.60685 -0.00015 0.00003 0.00052 0.00054 2.60739 R10 2.56235 -0.00010 -0.00001 -0.00013 -0.00013 2.56221 R11 2.06029 -0.00001 -0.00001 -0.00006 -0.00007 2.06022 R12 2.05469 -0.00001 0.00000 -0.00002 -0.00001 2.05467 R13 2.04118 0.00003 -0.00002 -0.00001 -0.00003 2.04116 R14 4.60765 -0.00767 0.00000 0.00000 0.00000 4.60765 R15 2.04076 0.00008 0.00001 0.00023 0.00024 2.04101 R16 2.04925 0.00009 0.00007 0.00034 0.00041 2.04966 R17 3.70394 -0.00094 0.00000 0.00000 0.00000 3.70394 R18 2.05336 -0.00009 -0.00007 -0.00033 -0.00040 2.05296 R19 2.75614 0.00009 0.00002 0.00059 0.00062 2.75676 R20 2.68890 -0.00017 -0.00003 -0.00010 -0.00013 2.68877 A1 2.10838 0.00001 -0.00001 -0.00006 -0.00007 2.10831 A2 2.11953 0.00004 0.00006 0.00025 0.00031 2.11984 A3 2.05526 -0.00005 -0.00005 -0.00019 -0.00024 2.05502 A4 2.12149 -0.00003 -0.00002 0.00000 -0.00001 2.12147 A5 2.11796 0.00005 0.00009 0.00016 0.00025 2.11821 A6 2.04373 -0.00001 -0.00007 -0.00017 -0.00024 2.04349 A7 2.05055 0.00002 0.00004 0.00013 0.00017 2.05072 A8 2.10184 0.00018 0.00010 0.00015 0.00025 2.10209 A9 2.12437 -0.00021 -0.00014 -0.00011 -0.00025 2.12412 A10 2.06628 0.00005 0.00000 -0.00004 -0.00005 2.06623 A11 2.10554 -0.00038 -0.00008 0.00035 0.00027 2.10581 A12 2.10324 0.00032 0.00011 -0.00019 -0.00008 2.10316 A13 2.12249 -0.00006 0.00000 0.00001 0.00002 2.12251 A14 2.04525 -0.00001 -0.00007 -0.00020 -0.00027 2.04498 A15 2.11536 0.00007 0.00006 0.00019 0.00026 2.11561 A16 2.09643 0.00001 -0.00002 -0.00002 -0.00003 2.09640 A17 2.06049 -0.00005 -0.00005 -0.00025 -0.00030 2.06020 A18 2.12624 0.00004 0.00006 0.00027 0.00033 2.12657 A19 2.15219 -0.00001 0.00000 -0.00015 -0.00015 2.15204 A20 2.12168 0.00007 -0.00007 0.00030 0.00023 2.12191 A21 1.96706 -0.00006 0.00009 -0.00025 -0.00016 1.96690 A22 2.12568 0.00001 -0.00026 -0.00106 -0.00131 2.12437 A23 1.74518 -0.00063 -0.00004 0.00097 0.00093 1.74611 A24 2.14842 0.00002 0.00005 0.00025 0.00031 2.14872 A25 1.69572 0.00049 0.00018 -0.00010 0.00008 1.69580 A26 1.98446 0.00002 0.00020 0.00064 0.00084 1.98530 A27 1.46814 0.00001 -0.00007 -0.00010 -0.00017 1.46797 A28 2.28925 0.00008 0.00016 -0.00023 -0.00007 2.28919 A29 2.15461 -0.00085 0.00011 -0.00031 -0.00020 2.15441 D1 -0.01552 -0.00002 0.00006 0.00041 0.00047 -0.01505 D2 3.13023 -0.00003 -0.00007 0.00060 0.00053 3.13076 D3 3.13098 0.00001 0.00008 0.00039 0.00046 3.13144 D4 -0.00646 0.00000 -0.00004 0.00057 0.00053 -0.00594 D5 0.00442 0.00001 -0.00017 -0.00070 -0.00086 0.00355 D6 -3.13023 0.00001 -0.00017 -0.00103 -0.00120 -3.13143 D7 3.14128 -0.00002 -0.00019 -0.00067 -0.00086 3.14042 D8 0.00664 -0.00002 -0.00019 -0.00101 -0.00120 0.00544 D9 -0.00315 0.00000 0.00010 0.00039 0.00049 -0.00266 D10 3.01893 -0.00006 0.00009 0.00198 0.00208 3.02101 D11 3.13446 0.00001 0.00022 0.00021 0.00043 3.13489 D12 -0.12665 -0.00005 0.00021 0.00181 0.00202 -0.12463 D13 0.03153 0.00004 -0.00015 -0.00090 -0.00105 0.03048 D14 3.03718 -0.00001 0.00012 0.00006 0.00018 3.03736 D15 -2.98891 0.00008 -0.00016 -0.00254 -0.00270 -2.99161 D16 0.01674 0.00002 0.00011 -0.00158 -0.00147 0.01527 D17 2.81947 -0.00002 0.00005 -0.00238 -0.00234 2.81713 D18 0.00876 0.00001 -0.00008 -0.00194 -0.00202 0.00675 D19 -0.44678 -0.00007 0.00006 -0.00070 -0.00065 -0.44743 D20 3.02570 -0.00004 -0.00007 -0.00026 -0.00033 3.02537 D21 -0.04367 -0.00006 0.00004 0.00065 0.00070 -0.04298 D22 3.11195 -0.00005 0.00008 0.00010 0.00018 3.11213 D23 -3.04951 0.00005 -0.00021 -0.00035 -0.00056 -3.05007 D24 0.10612 0.00006 -0.00017 -0.00090 -0.00108 0.10504 D25 -2.91520 0.00022 -0.00012 0.00163 0.00151 -2.91368 D26 -1.08339 0.00040 -0.00002 0.00181 0.00179 -1.08160 D27 0.47803 0.00000 -0.00012 0.00236 0.00224 0.48027 D28 0.08757 0.00015 0.00015 0.00263 0.00277 0.09034 D29 1.91938 0.00032 0.00024 0.00280 0.00305 1.92243 D30 -2.80239 -0.00008 0.00014 0.00336 0.00350 -2.79889 D31 0.02575 0.00003 0.00011 0.00015 0.00026 0.02601 D32 -3.12306 0.00003 0.00012 0.00049 0.00061 -3.12245 D33 -3.13044 0.00003 0.00008 0.00072 0.00080 -3.12964 D34 0.00394 0.00002 0.00008 0.00107 0.00115 0.00508 D35 0.70078 -0.00005 -0.00054 -0.00355 -0.00409 0.69669 D36 2.86751 -0.00006 -0.00077 -0.00443 -0.00520 2.86232 D37 -1.43954 -0.00008 -0.00059 -0.00378 -0.00437 -1.44391 D38 -1.74949 -0.00014 0.00054 0.00173 0.00226 -1.74722 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-1.353362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947758 -1.011624 -0.416462 2 6 0 1.837155 -1.526381 0.164896 3 6 0 0.753804 -0.668299 0.636006 4 6 0 0.910008 0.767109 0.461887 5 6 0 2.108404 1.256848 -0.200738 6 6 0 3.089959 0.414677 -0.607760 7 1 0 -1.126117 -0.679471 1.708755 8 1 0 3.759695 -1.652964 -0.759132 9 1 0 1.716019 -2.599652 0.304458 10 6 0 -0.420717 -1.216844 1.092047 11 6 0 -0.122032 1.629544 0.769902 12 1 0 2.191962 2.334112 -0.346021 13 1 0 3.995295 0.778261 -1.087723 14 1 0 -0.109417 2.668296 0.458031 15 16 0 -1.704463 -0.398501 -0.812538 16 8 0 -1.477563 1.008813 -0.502497 17 1 0 -0.572063 -2.285861 1.120580 18 1 0 -0.880201 1.405625 1.515061 19 8 0 -1.280254 -1.195347 -1.912328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355135 0.000000 3 C 2.457436 1.460102 0.000000 4 C 2.843908 2.491566 1.454343 0.000000 5 C 2.428377 2.820218 2.498254 1.454328 0.000000 6 C 1.446081 2.436026 2.859617 2.453679 1.355864 7 H 4.606878 3.446989 2.164490 2.791608 4.225828 8 H 1.089946 2.136823 3.457073 3.932984 3.391987 9 H 2.135121 1.089064 2.183095 3.465475 3.909192 10 C 3.696530 2.460367 1.374182 2.470627 3.766550 11 C 4.219815 3.763550 2.462742 1.379773 2.460872 12 H 3.430763 3.910285 3.470900 2.179821 1.090223 13 H 2.179819 3.396763 3.946016 3.452595 2.139193 14 H 4.863421 4.633615 3.451042 2.157256 2.710146 15 S 4.709135 3.843248 2.866034 3.133411 4.201481 16 O 4.865494 4.226107 3.014613 2.586301 3.607179 17 H 4.046643 2.700828 2.146915 3.457027 4.634822 18 H 4.922108 4.219435 2.782781 2.172953 3.449328 19 O 4.488592 3.760676 3.302905 3.779601 4.519492 6 7 8 9 10 6 C 0.000000 7 H 4.933426 0.000000 8 H 2.178670 5.559614 0.000000 9 H 3.435991 3.706329 2.490794 0.000000 10 C 4.228008 1.080133 4.592702 2.664225 0.000000 11 C 3.700100 2.687226 5.308541 4.634778 2.880090 12 H 2.135213 4.930865 4.304094 4.999167 4.637178 13 H 1.087286 6.014493 2.464617 4.306224 5.313474 14 H 4.055948 3.715580 5.926618 5.577372 3.948823 15 S 4.867204 2.601989 5.606563 4.218109 2.438265 16 O 4.607204 2.804185 5.880458 4.885812 2.934799 17 H 4.867286 1.798170 4.764242 2.449457 1.080054 18 H 4.609828 2.108464 6.004628 4.924242 2.695814 19 O 4.836614 3.660892 5.190410 3.982947 3.124986 11 12 13 14 15 11 C 0.000000 12 H 2.663882 0.000000 13 H 4.596503 2.494555 0.000000 14 H 1.084633 2.460594 4.776008 0.000000 15 S 3.020127 4.781939 5.826469 3.682902 0.000000 16 O 1.960043 3.904653 5.508886 2.355488 1.458815 17 H 3.956754 5.579866 5.926737 5.019630 2.929403 18 H 1.086380 3.709973 5.562242 1.818175 3.058104 19 O 4.063969 5.192945 5.692673 4.681581 1.422834 16 17 18 19 16 O 0.000000 17 H 3.782749 0.000000 18 H 2.141224 3.725270 0.000000 19 O 2.623905 3.299893 4.321122 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574809 -1.077181 0.281606 2 6 0 -1.521887 -1.385150 -0.513945 3 6 0 -0.530190 -0.382079 -0.891151 4 6 0 -0.714185 0.968243 -0.383324 5 6 0 -1.844016 1.228814 0.494547 6 6 0 -2.742607 0.261327 0.802557 7 1 0 1.212455 -0.046284 -2.130284 8 1 0 -3.319318 -1.824946 0.554621 9 1 0 -1.381085 -2.392486 -0.903188 10 6 0 0.601820 -0.746696 -1.579615 11 6 0 0.245272 1.936702 -0.596169 12 1 0 -1.946988 2.241002 0.886283 13 1 0 -3.598310 0.456480 1.444335 14 1 0 0.233291 2.878993 -0.059167 15 16 0 2.068329 -0.292240 0.314574 16 8 0 1.759167 1.132880 0.354496 17 1 0 0.785296 -1.772490 -1.863518 18 1 0 0.919463 1.927101 -1.447989 19 8 0 1.801525 -1.334806 1.245340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6517494 0.8046336 0.6958044 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 341.1826211398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000029 0.000054 Ang= -0.02 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) = -0.458867543819E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9999 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 0.000053911 -0.000053704 0.000002848 2 6 -0.000068997 -0.000071485 -0.000030070 3 6 -0.000061381 -0.000046642 0.000102807 4 6 -0.000131094 0.000171796 0.000070340 5 6 0.000017789 0.000006532 -0.000061444 6 6 0.000009020 0.000083171 -0.000019331 7 1 -0.000002819 -0.000005901 -0.000004923 8 1 0.000006423 0.000004114 -0.000011400 9 1 -0.000008169 -0.000018413 0.000001470 10 6 -0.004173993 0.002658467 -0.006341571 11 6 -0.000481319 -0.000377701 -0.000562770 12 1 0.000001382 0.000017530 -0.000005523 13 1 0.000012487 -0.000003868 0.000012628 14 1 0.000024578 0.000009631 0.000016833 15 16 0.004416404 -0.002629478 0.006269400 16 8 0.000505702 0.000185179 0.000546185 17 1 -0.000005466 0.000020580 0.000026701 18 1 -0.000048202 0.000006847 -0.000080926 19 8 -0.000066258 0.000043344 0.000068747 ------------------------------------------------------------------- Cartesian Forces: Max 0.006341571 RMS 0.001520782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007781764 RMS 0.000857624 Search for a local minimum. Step number 20 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.14D-06 DEPred=-1.35D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.8867D+00 3.7251D-02 Trust test= 8.41D-01 RLast= 1.24D-02 DXMaxT set to 1.72D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 0 Eigenvalues --- 0.00649 0.01337 0.01371 0.01601 0.01899 Eigenvalues --- 0.01997 0.02091 0.02112 0.02129 0.02155 Eigenvalues --- 0.02362 0.03868 0.04291 0.04551 0.06405 Eigenvalues --- 0.10445 0.11315 0.14349 0.14891 0.15671 Eigenvalues --- 0.15951 0.16003 0.16019 0.16164 0.19073 Eigenvalues --- 0.21999 0.22512 0.22804 0.24442 0.26219 Eigenvalues --- 0.28720 0.31551 0.32373 0.32652 0.32741 Eigenvalues --- 0.34773 0.34872 0.34958 0.35009 0.36039 Eigenvalues --- 0.37633 0.41007 0.43436 0.44333 0.45818 Eigenvalues --- 0.53756 0.66199 0.70258 0.876781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.29827506D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83355 0.25244 -0.05837 -0.02125 -0.00636 Iteration 1 RMS(Cart)= 0.00074749 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56083 0.00010 0.00005 -0.00015 -0.00010 2.56073 R2 2.73270 0.00012 0.00008 0.00015 0.00023 2.73293 R3 2.05970 0.00001 0.00002 -0.00002 0.00000 2.05970 R4 2.75919 0.00003 0.00008 0.00006 0.00014 2.75933 R5 2.05803 0.00002 0.00001 -0.00001 0.00000 2.05803 R6 2.74831 0.00000 -0.00005 0.00023 0.00019 2.74850 R7 2.59683 -0.00003 -0.00034 0.00007 -0.00027 2.59656 R8 2.74828 0.00004 0.00009 0.00011 0.00020 2.74848 R9 2.60739 -0.00024 -0.00004 -0.00030 -0.00034 2.60706 R10 2.56221 0.00003 0.00001 -0.00015 -0.00014 2.56207 R11 2.06022 0.00002 -0.00001 0.00002 0.00002 2.06024 R12 2.05467 0.00000 0.00001 -0.00001 0.00000 2.05467 R13 2.04116 0.00000 0.00000 -0.00003 -0.00003 2.04112 R14 4.60765 -0.00778 0.00000 0.00000 0.00000 4.60765 R15 2.04101 -0.00002 -0.00001 0.00003 0.00001 2.04102 R16 2.04966 0.00000 -0.00002 0.00013 0.00011 2.04977 R17 3.70394 -0.00111 0.00000 0.00000 0.00000 3.70394 R18 2.05296 -0.00002 -0.00001 -0.00022 -0.00023 2.05273 R19 2.75676 -0.00012 -0.00009 -0.00041 -0.00050 2.75626 R20 2.68877 -0.00010 0.00001 -0.00025 -0.00023 2.68853 A1 2.10831 0.00001 -0.00001 0.00001 0.00000 2.10831 A2 2.11984 0.00001 0.00000 0.00017 0.00018 2.12002 A3 2.05502 -0.00001 0.00001 -0.00018 -0.00018 2.05485 A4 2.12147 -0.00005 0.00001 -0.00003 -0.00003 2.12145 A5 2.11821 0.00003 0.00003 0.00014 0.00017 2.11838 A6 2.04349 0.00002 -0.00004 -0.00011 -0.00014 2.04335 A7 2.05072 0.00004 0.00001 0.00008 0.00009 2.05081 A8 2.10209 0.00007 0.00003 -0.00016 -0.00013 2.10196 A9 2.12412 -0.00011 -0.00008 0.00001 -0.00007 2.12405 A10 2.06623 0.00004 -0.00001 -0.00015 -0.00016 2.06607 A11 2.10581 -0.00029 -0.00004 0.00012 0.00009 2.10590 A12 2.10316 0.00024 0.00005 -0.00003 0.00002 2.10318 A13 2.12251 -0.00004 0.00003 0.00005 0.00007 2.12258 A14 2.04498 0.00002 -0.00003 -0.00015 -0.00018 2.04480 A15 2.11561 0.00002 0.00000 0.00010 0.00010 2.11572 A16 2.09640 0.00001 -0.00002 0.00004 0.00002 2.09642 A17 2.06020 -0.00001 0.00002 -0.00021 -0.00019 2.06001 A18 2.12657 0.00000 0.00000 0.00017 0.00017 2.12673 A19 2.15204 0.00000 -0.00005 0.00005 0.00001 2.15205 A20 2.12191 0.00002 -0.00019 0.00022 0.00003 2.12194 A21 1.96690 -0.00002 0.00023 -0.00024 -0.00001 1.96689 A22 2.12437 0.00003 -0.00017 -0.00040 -0.00057 2.12379 A23 1.74611 -0.00060 -0.00027 0.00002 -0.00025 1.74587 A24 2.14872 0.00004 0.00003 0.00031 0.00034 2.14906 A25 1.69580 0.00049 0.00013 0.00057 0.00070 1.69651 A26 1.98530 -0.00003 0.00018 0.00019 0.00037 1.98567 A27 1.46797 -0.00005 0.00004 -0.00096 -0.00092 1.46705 A28 2.28919 0.00006 0.00018 0.00063 0.00081 2.29000 A29 2.15441 -0.00090 0.00005 -0.00011 -0.00005 2.15436 D1 -0.01505 -0.00004 -0.00002 -0.00051 -0.00052 -0.01557 D2 3.13076 -0.00006 -0.00020 -0.00012 -0.00032 3.13044 D3 3.13144 0.00000 0.00002 -0.00014 -0.00012 3.13132 D4 -0.00594 -0.00002 -0.00016 0.00025 0.00009 -0.00585 D5 0.00355 0.00002 -0.00004 -0.00033 -0.00037 0.00319 D6 -3.13143 0.00002 0.00000 -0.00035 -0.00035 -3.13178 D7 3.14042 -0.00002 -0.00007 -0.00068 -0.00075 3.13967 D8 0.00544 -0.00001 -0.00003 -0.00070 -0.00073 0.00471 D9 -0.00266 0.00000 0.00005 0.00095 0.00100 -0.00166 D10 3.02101 -0.00011 -0.00027 0.00025 -0.00002 3.02099 D11 3.13489 0.00002 0.00023 0.00058 0.00080 3.13569 D12 -0.12463 -0.00009 -0.00009 -0.00013 -0.00022 -0.12485 D13 0.03048 0.00006 -0.00003 -0.00059 -0.00063 0.02985 D14 3.03736 -0.00001 0.00000 -0.00110 -0.00110 3.03626 D15 -2.99161 0.00016 0.00028 0.00013 0.00041 -2.99119 D16 0.01527 0.00009 0.00031 -0.00037 -0.00006 0.01521 D17 2.81713 0.00006 0.00038 0.00156 0.00194 2.81907 D18 0.00675 0.00007 0.00035 0.00146 0.00181 0.00856 D19 -0.44743 -0.00005 0.00006 0.00083 0.00088 -0.44655 D20 3.02537 -0.00003 0.00003 0.00073 0.00075 3.02612 D21 -0.04298 -0.00008 -0.00002 -0.00020 -0.00022 -0.04320 D22 3.11213 -0.00005 0.00018 -0.00019 -0.00002 3.11211 D23 -3.05007 0.00003 -0.00004 0.00029 0.00025 -3.04982 D24 0.10504 0.00006 0.00015 0.00030 0.00045 0.10549 D25 -2.91368 0.00023 -0.00035 -0.00026 -0.00061 -2.91429 D26 -1.08160 0.00043 -0.00043 0.00031 -0.00012 -1.08172 D27 0.48027 -0.00001 -0.00055 -0.00079 -0.00133 0.47894 D28 0.09034 0.00014 -0.00032 -0.00079 -0.00111 0.08923 D29 1.92243 0.00035 -0.00040 -0.00021 -0.00062 1.92181 D30 -2.79889 -0.00010 -0.00052 -0.00131 -0.00183 -2.80072 D31 0.02601 0.00004 0.00005 0.00068 0.00074 0.02675 D32 -3.12245 0.00004 0.00001 0.00070 0.00071 -3.12174 D33 -3.12964 0.00001 -0.00015 0.00067 0.00052 -3.12912 D34 0.00508 0.00000 -0.00019 0.00069 0.00050 0.00558 D35 0.69669 0.00003 0.00062 -0.00095 -0.00033 0.69636 D36 2.86232 0.00005 0.00041 -0.00120 -0.00078 2.86153 D37 -1.44391 -0.00001 0.00059 -0.00113 -0.00054 -1.44444 D38 -1.74722 -0.00006 -0.00039 -0.00001 -0.00041 -1.74763 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002511 0.001800 NO RMS Displacement 0.000748 0.001200 YES Predicted change in Energy=-4.466197D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947313 -1.011677 -0.416812 2 6 0 1.836759 -1.526433 0.164515 3 6 0 0.753865 -0.668219 0.636664 4 6 0 0.909923 0.767294 0.462451 5 6 0 2.108238 1.256919 -0.200640 6 6 0 3.089719 0.414786 -0.607671 7 1 0 -1.126404 -0.679105 1.708524 8 1 0 3.759031 -1.652904 -0.760210 9 1 0 1.715180 -2.599720 0.303551 10 6 0 -0.420546 -1.216735 1.092595 11 6 0 -0.122073 1.629602 0.770174 12 1 0 2.191646 2.334195 -0.345982 13 1 0 3.995256 0.778220 -1.087364 14 1 0 -0.108644 2.668431 0.458388 15 16 0 -1.703135 -0.398641 -0.812877 16 8 0 -1.476985 1.008491 -0.502698 17 1 0 -0.571608 -2.285779 1.121865 18 1 0 -0.881113 1.405555 1.514232 19 8 0 -1.279190 -1.195939 -1.912282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355081 0.000000 3 C 2.457435 1.460176 0.000000 4 C 2.844081 2.491781 1.454442 0.000000 5 C 2.428437 2.820299 2.498311 1.454435 0.000000 6 C 1.446204 2.436085 2.859629 2.453758 1.355789 7 H 4.606823 3.447065 2.164351 2.791307 4.225636 8 H 1.089946 2.136877 3.457150 3.933151 3.391947 9 H 2.135170 1.089063 2.183068 3.465612 3.909266 10 C 3.696326 2.460217 1.374040 2.470547 3.766453 11 C 4.219765 3.763562 2.462737 1.379596 2.460825 12 H 3.430876 3.910370 3.470921 2.179806 1.090232 13 H 2.179807 3.396725 3.946019 3.452727 2.139221 14 H 4.862925 4.633339 3.450932 2.156807 2.709474 15 S 4.707371 3.841621 2.865430 3.132720 4.200270 16 O 4.864449 4.225152 3.014331 2.585927 3.606491 17 H 4.046438 2.700621 2.146812 3.457024 4.634792 18 H 4.922274 4.219611 2.782772 2.172885 3.449507 19 O 4.487060 3.759182 3.302867 3.779664 4.518949 6 7 8 9 10 6 C 0.000000 7 H 4.933259 0.000000 8 H 2.178667 5.559713 0.000000 9 H 3.436121 3.706387 2.491060 0.000000 10 C 4.227851 1.080115 4.592603 2.663937 0.000000 11 C 3.699978 2.686877 5.308473 4.634694 2.880048 12 H 2.135215 4.930560 4.304096 4.999242 4.637041 13 H 1.087284 6.014331 2.464386 4.306260 5.313320 14 H 4.055233 3.715463 5.926030 5.577071 3.948926 15 S 4.865718 2.601680 5.604570 4.216163 2.438265 16 O 4.606331 2.803638 5.879218 4.884581 2.934732 17 H 4.867202 1.798157 4.764155 2.448998 1.080061 18 H 4.609945 2.108015 6.004848 4.924298 2.695609 19 O 4.835681 3.660696 5.188425 3.980800 3.125218 11 12 13 14 15 11 C 0.000000 12 H 2.663747 0.000000 13 H 4.596487 2.494737 0.000000 14 H 1.084692 2.459686 4.775378 0.000000 15 S 3.019863 4.780763 5.825118 3.683129 0.000000 16 O 1.960043 3.903960 5.508201 2.356150 1.458552 17 H 3.956763 5.579812 5.926637 5.019834 2.929995 18 H 1.086260 3.710069 5.562447 1.818342 3.057168 19 O 4.064256 5.192479 5.691886 4.682266 1.422711 16 17 18 19 16 O 0.000000 17 H 3.783005 0.000000 18 H 2.140264 3.725010 0.000000 19 O 2.624036 3.300678 4.320560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573916 -1.077612 0.281417 2 6 0 -1.520984 -1.385164 -0.514190 3 6 0 -0.529975 -0.381505 -0.891922 4 6 0 -0.713988 0.968694 -0.383488 5 6 0 -1.843730 1.228590 0.494872 6 6 0 -2.742142 0.260922 0.802504 7 1 0 1.213098 -0.044932 -2.129997 8 1 0 -3.318046 -1.825604 0.554840 9 1 0 -1.379554 -2.392442 -0.903352 10 6 0 0.601997 -0.745730 -1.580373 11 6 0 0.245355 1.937154 -0.595686 12 1 0 -1.946675 2.240626 0.887033 13 1 0 -3.598108 0.455633 1.444064 14 1 0 0.232431 2.879286 -0.058306 15 16 0 2.067371 -0.292326 0.314947 16 8 0 1.758776 1.132640 0.355148 17 1 0 0.785233 -1.771276 -1.865351 18 1 0 0.920563 1.927641 -1.446547 19 8 0 1.800901 -1.335617 1.244809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513289 0.8050059 0.6960847 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 341.1982832130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000202 0.000050 -0.000019 Ang= -0.02 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) = -0.458910743276E-02 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9999 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 0.000067503 0.000001135 -0.000030103 2 6 -0.000056608 -0.000048515 0.000046163 3 6 -0.000025324 -0.000007591 -0.000019907 4 6 -0.000008970 0.000048015 0.000012324 5 6 -0.000011863 0.000036887 0.000014500 6 6 0.000029031 0.000002206 -0.000019137 7 1 -0.000012872 -0.000008907 0.000026190 8 1 -0.000000156 -0.000003223 -0.000002272 9 1 0.000004494 -0.000020621 -0.000003892 10 6 -0.004181018 0.002609586 -0.006248252 11 6 -0.000436718 -0.000255572 -0.000556661 12 1 0.000011971 0.000013938 -0.000006712 13 1 0.000001064 0.000005635 -0.000000391 14 1 -0.000028008 0.000001504 0.000036874 15 16 0.004287277 -0.002709295 0.006253965 16 8 0.000473876 0.000273635 0.000479779 17 1 -0.000025034 0.000019495 0.000005862 18 1 -0.000054556 0.000026717 -0.000002514 19 8 -0.000034088 0.000014972 0.000014184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253965 RMS 0.001506070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007702524 RMS 0.000847132 Search for a local minimum. Step number 21 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -4.32D-07 DEPred=-4.47D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 5.24D-03 DXMaxT set to 1.72D+00 ITU= 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00676 0.01279 0.01464 0.01760 0.01864 Eigenvalues --- 0.02006 0.02091 0.02126 0.02135 0.02195 Eigenvalues --- 0.02428 0.03781 0.04301 0.04533 0.05902 Eigenvalues --- 0.10424 0.11103 0.14142 0.15220 0.15810 Eigenvalues --- 0.15928 0.16003 0.16025 0.16170 0.19133 Eigenvalues --- 0.21973 0.22061 0.22747 0.24459 0.25857 Eigenvalues --- 0.29195 0.31909 0.32437 0.32690 0.32908 Eigenvalues --- 0.34766 0.34853 0.34961 0.35006 0.36112 Eigenvalues --- 0.37021 0.41045 0.43358 0.44366 0.45843 Eigenvalues --- 0.52848 0.66271 0.69203 0.869831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.08074449D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13372 -0.07747 -0.09364 0.03082 0.00657 Iteration 1 RMS(Cart)= 0.00045732 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56073 0.00010 -0.00003 0.00019 0.00016 2.56089 R2 2.73293 0.00007 -0.00001 0.00011 0.00011 2.73303 R3 2.05970 0.00000 -0.00001 0.00002 0.00001 2.05971 R4 2.75933 0.00002 0.00000 0.00005 0.00005 2.75939 R5 2.05803 0.00002 0.00000 0.00004 0.00004 2.05807 R6 2.74850 -0.00003 0.00004 0.00011 0.00015 2.74864 R7 2.59656 0.00006 0.00012 -0.00012 0.00000 2.59656 R8 2.74848 0.00002 0.00000 0.00008 0.00008 2.74856 R9 2.60706 -0.00011 -0.00003 -0.00002 -0.00006 2.60700 R10 2.56207 0.00006 -0.00002 0.00008 0.00006 2.56213 R11 2.06024 0.00002 0.00000 0.00004 0.00004 2.06028 R12 2.05467 0.00000 0.00000 0.00002 0.00002 2.05469 R13 2.04112 0.00002 0.00000 0.00004 0.00004 2.04116 R14 4.60765 -0.00770 0.00000 0.00000 0.00000 4.60765 R15 2.04102 -0.00002 0.00001 -0.00004 -0.00003 2.04099 R16 2.04977 -0.00001 0.00001 0.00002 0.00003 2.04980 R17 3.70394 -0.00099 0.00000 0.00000 0.00000 3.70394 R18 2.05273 0.00003 -0.00002 0.00003 0.00001 2.05274 R19 2.75626 0.00002 -0.00004 0.00007 0.00003 2.75629 R20 2.68853 -0.00003 -0.00003 -0.00007 -0.00009 2.68844 A1 2.10831 0.00000 0.00000 -0.00001 -0.00001 2.10830 A2 2.12002 0.00000 0.00001 0.00004 0.00006 2.12008 A3 2.05485 0.00000 -0.00002 -0.00003 -0.00005 2.05480 A4 2.12145 -0.00004 0.00000 -0.00004 -0.00004 2.12140 A5 2.11838 0.00001 0.00000 0.00002 0.00002 2.11840 A6 2.04335 0.00003 0.00000 0.00002 0.00002 2.04337 A7 2.05081 0.00002 0.00000 0.00006 0.00006 2.05087 A8 2.10196 0.00009 -0.00004 -0.00009 -0.00013 2.10183 A9 2.12405 -0.00012 0.00004 0.00007 0.00011 2.12416 A10 2.06607 0.00005 -0.00002 -0.00001 -0.00004 2.06603 A11 2.10590 -0.00031 0.00005 0.00005 0.00010 2.10599 A12 2.10318 0.00024 -0.00004 -0.00001 -0.00005 2.10313 A13 2.12258 -0.00005 0.00001 0.00001 0.00001 2.12260 A14 2.04480 0.00004 -0.00001 0.00001 0.00000 2.04480 A15 2.11572 0.00001 0.00000 -0.00002 -0.00001 2.11570 A16 2.09642 0.00001 0.00001 0.00002 0.00003 2.09645 A17 2.06001 0.00000 -0.00002 -0.00003 -0.00005 2.05996 A18 2.12673 -0.00001 0.00001 0.00001 0.00002 2.12676 A19 2.15205 0.00000 0.00000 0.00005 0.00005 2.15210 A20 2.12194 0.00003 0.00006 0.00017 0.00022 2.12217 A21 1.96689 -0.00003 -0.00006 -0.00016 -0.00023 1.96667 A22 2.12379 0.00007 -0.00002 0.00004 0.00001 2.12381 A23 1.74587 -0.00059 0.00004 0.00015 0.00020 1.74606 A24 2.14906 0.00003 0.00004 0.00020 0.00023 2.14929 A25 1.69651 0.00048 0.00002 0.00019 0.00021 1.69672 A26 1.98567 -0.00006 0.00000 -0.00025 -0.00026 1.98541 A27 1.46705 -0.00003 -0.00011 -0.00029 -0.00040 1.46665 A28 2.29000 0.00003 0.00003 0.00013 0.00016 2.29015 A29 2.15436 -0.00088 -0.00006 -0.00040 -0.00045 2.15391 D1 -0.01557 -0.00003 -0.00007 0.00014 0.00008 -0.01550 D2 3.13044 -0.00006 0.00002 0.00002 0.00004 3.13048 D3 3.13132 0.00001 -0.00003 0.00016 0.00013 3.13145 D4 -0.00585 -0.00002 0.00006 0.00003 0.00010 -0.00575 D5 0.00319 0.00002 -0.00002 -0.00019 -0.00021 0.00298 D6 -3.13178 0.00003 -0.00004 -0.00026 -0.00030 -3.13208 D7 3.13967 -0.00001 -0.00006 -0.00020 -0.00027 3.13941 D8 0.00471 -0.00001 -0.00008 -0.00028 -0.00036 0.00435 D9 -0.00166 -0.00002 0.00011 0.00010 0.00021 -0.00145 D10 3.02099 -0.00011 0.00007 0.00045 0.00052 3.02151 D11 3.13569 0.00001 0.00003 0.00022 0.00025 3.13594 D12 -0.12485 -0.00009 -0.00001 0.00057 0.00056 -0.12429 D13 0.02985 0.00007 -0.00007 -0.00029 -0.00036 0.02949 D14 3.03626 0.00001 -0.00018 -0.00014 -0.00032 3.03593 D15 -2.99119 0.00015 -0.00003 -0.00064 -0.00066 -2.99186 D16 0.01521 0.00009 -0.00013 -0.00049 -0.00062 0.01459 D17 2.81907 0.00003 0.00012 -0.00044 -0.00032 2.81875 D18 0.00856 0.00004 0.00015 -0.00061 -0.00046 0.00810 D19 -0.44655 -0.00006 0.00007 -0.00008 0.00000 -0.44655 D20 3.02612 -0.00005 0.00011 -0.00025 -0.00014 3.02598 D21 -0.04320 -0.00008 -0.00001 0.00026 0.00025 -0.04295 D22 3.11211 -0.00005 -0.00004 0.00025 0.00021 3.11232 D23 -3.04982 0.00003 0.00009 0.00011 0.00019 -3.04963 D24 0.10549 0.00005 0.00006 0.00009 0.00015 0.10564 D25 -2.91429 0.00024 0.00005 -0.00025 -0.00020 -2.91450 D26 -1.08172 0.00045 0.00010 0.00009 0.00020 -1.08152 D27 0.47894 0.00003 0.00001 -0.00012 -0.00011 0.47882 D28 0.08923 0.00016 -0.00006 -0.00010 -0.00016 0.08907 D29 1.92181 0.00037 -0.00001 0.00025 0.00024 1.92205 D30 -2.80072 -0.00005 -0.00010 0.00003 -0.00007 -2.80079 D31 0.02675 0.00003 0.00006 -0.00002 0.00004 0.02679 D32 -3.12174 0.00002 0.00008 0.00006 0.00014 -3.12160 D33 -3.12912 0.00000 0.00009 -0.00001 0.00008 -3.12903 D34 0.00558 0.00000 0.00010 0.00007 0.00018 0.00576 D35 0.69636 0.00003 -0.00008 0.00029 0.00021 0.69657 D36 2.86153 0.00009 -0.00009 0.00042 0.00034 2.86187 D37 -1.44444 0.00000 -0.00010 0.00013 0.00003 -1.44442 D38 -1.74763 -0.00005 -0.00011 -0.00114 -0.00125 -1.74888 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.309927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947400 -1.011672 -0.416920 2 6 0 1.836704 -1.526499 0.164267 3 6 0 0.753850 -0.668238 0.636508 4 6 0 0.909887 0.767363 0.462351 5 6 0 2.108421 1.257028 -0.200401 6 6 0 3.089950 0.414885 -0.607400 7 1 0 -1.126074 -0.679433 1.709066 8 1 0 3.759079 -1.652847 -0.760529 9 1 0 1.715006 -2.599827 0.303059 10 6 0 -0.420352 -1.216900 1.092801 11 6 0 -0.122137 1.629696 0.769779 12 1 0 2.191940 2.334343 -0.345548 13 1 0 3.995690 0.778336 -1.086716 14 1 0 -0.108514 2.668582 0.458140 15 16 0 -1.703124 -0.398695 -0.812499 16 8 0 -1.477108 1.008636 -0.503055 17 1 0 -0.571588 -2.285908 1.121966 18 1 0 -0.881555 1.405868 1.513523 19 8 0 -1.280240 -1.196379 -1.911969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355165 0.000000 3 C 2.457503 1.460204 0.000000 4 C 2.844213 2.491916 1.454520 0.000000 5 C 2.428532 2.820432 2.498386 1.454475 0.000000 6 C 1.446260 2.436199 2.859690 2.453830 1.355822 7 H 4.606886 3.447025 2.164398 2.791532 4.225861 8 H 1.089951 2.136992 3.457249 3.933287 3.392018 9 H 2.135276 1.089085 2.183126 3.465769 3.909421 10 C 3.696368 2.460149 1.374039 2.470689 3.766615 11 C 4.219851 3.763678 2.462847 1.379566 2.460797 12 H 3.430982 3.910525 3.471028 2.179860 1.090253 13 H 2.179832 3.396829 3.946087 3.452812 2.139272 14 H 4.862984 4.633459 3.451066 2.156801 2.709421 15 S 4.707399 3.841406 2.865135 3.132532 4.200472 16 O 4.864704 4.225350 3.014579 2.586110 3.606844 17 H 4.046619 2.700696 2.146930 3.457213 4.635030 18 H 4.922603 4.219977 2.783096 2.172997 3.449587 19 O 4.488010 3.759664 3.303209 3.780255 4.520144 6 7 8 9 10 6 C 0.000000 7 H 4.933397 0.000000 8 H 2.178691 5.559780 0.000000 9 H 3.436261 3.706279 2.491230 0.000000 10 C 4.227958 1.080138 4.592660 2.663819 0.000000 11 C 3.699985 2.687420 5.308556 4.634844 2.880345 12 H 2.135254 4.930872 4.304163 4.999419 4.637267 13 H 1.087293 6.014479 2.464353 4.306388 5.313445 14 H 4.055206 3.716107 5.926059 5.577222 3.949305 15 S 4.865957 2.601941 5.604575 4.215811 2.438264 16 O 4.606675 2.804689 5.879408 4.884712 2.935387 17 H 4.867427 1.798027 4.764371 2.449013 1.080046 18 H 4.610121 2.108674 6.005209 4.924727 2.696039 19 O 4.837007 3.660997 5.189308 3.980894 3.125455 11 12 13 14 15 11 C 0.000000 12 H 2.663725 0.000000 13 H 4.596508 2.494795 0.000000 14 H 1.084707 2.459617 4.775363 0.000000 15 S 3.019519 4.781116 5.825554 3.683137 0.000000 16 O 1.960043 3.904386 5.508650 2.356347 1.458567 17 H 3.957019 5.580090 5.926879 5.020167 2.929865 18 H 1.086265 3.710065 5.562604 1.818206 3.056436 19 O 4.064440 5.193815 5.693504 4.682765 1.422661 16 17 18 19 16 O 0.000000 17 H 3.783474 0.000000 18 H 2.139875 3.725400 0.000000 19 O 2.624097 3.300610 4.320259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573945 -1.077817 0.281784 2 6 0 -1.520805 -1.385541 -0.513624 3 6 0 -0.529940 -0.381807 -0.891644 4 6 0 -0.714088 0.968591 -0.383565 5 6 0 -1.844135 1.228681 0.494412 6 6 0 -2.742508 0.260987 0.802223 7 1 0 1.212713 -0.045517 -2.130470 8 1 0 -3.317944 -1.825813 0.555576 9 1 0 -1.379118 -2.392982 -0.902333 10 6 0 0.601839 -0.746155 -1.580347 11 6 0 0.245223 1.937060 -0.595681 12 1 0 -1.947324 2.240873 0.886166 13 1 0 -3.598752 0.455851 1.443377 14 1 0 0.231981 2.879393 -0.058631 15 16 0 2.067284 -0.292003 0.314739 16 8 0 1.758756 1.132981 0.355342 17 1 0 0.785367 -1.771726 -1.864990 18 1 0 0.920855 1.927581 -1.446212 19 8 0 1.801972 -1.335431 1.244703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513446 0.8049328 0.6959708 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 341.1890169025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000087 -0.000021 -0.000055 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.458928223139E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9999 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 -0.000016355 0.000006640 0.000005691 2 6 0.000016896 0.000012283 -0.000010113 3 6 -0.000006329 0.000008024 0.000002018 4 6 0.000012771 -0.000009365 -0.000000472 5 6 0.000001076 -0.000002183 0.000004680 6 6 -0.000007540 -0.000015766 0.000006492 7 1 -0.000005220 -0.000000065 0.000010403 8 1 -0.000009326 -0.000002045 0.000008175 9 1 0.000009247 -0.000002304 -0.000006262 10 6 -0.004193934 0.002656044 -0.006254144 11 6 -0.000448326 -0.000232423 -0.000529764 12 1 0.000011190 0.000000301 -0.000002838 13 1 -0.000008789 0.000005464 -0.000000927 14 1 -0.000024431 -0.000005151 0.000027130 15 16 0.004230719 -0.002665420 0.006259231 16 8 0.000490666 0.000225831 0.000477336 17 1 -0.000005486 0.000011172 0.000002146 18 1 -0.000037653 0.000014708 0.000007542 19 8 -0.000009175 -0.000005742 -0.000006323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259231 RMS 0.001504381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007697099 RMS 0.000845938 Search for a local minimum. Step number 22 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.75D-07 DEPred=-1.31D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.33D-03 DXMaxT set to 1.72D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00663 0.01226 0.01488 0.01751 0.01889 Eigenvalues --- 0.02007 0.02106 0.02128 0.02137 0.02207 Eigenvalues --- 0.02424 0.03526 0.04160 0.04502 0.05690 Eigenvalues --- 0.08761 0.11186 0.14623 0.14900 0.15778 Eigenvalues --- 0.15996 0.15999 0.16034 0.16174 0.19275 Eigenvalues --- 0.21597 0.22006 0.22768 0.24477 0.25468 Eigenvalues --- 0.29434 0.32059 0.32388 0.32728 0.32810 Eigenvalues --- 0.34850 0.34874 0.34924 0.35009 0.36122 Eigenvalues --- 0.36905 0.41119 0.43513 0.44606 0.45916 Eigenvalues --- 0.58828 0.66782 0.70999 0.877001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.99216262D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33137 -0.29393 -0.04550 -0.00601 0.01407 Iteration 1 RMS(Cart)= 0.00029018 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56089 -0.00002 0.00005 -0.00012 -0.00007 2.56082 R2 2.73303 0.00001 0.00003 -0.00005 -0.00002 2.73302 R3 2.05971 -0.00001 0.00000 -0.00003 -0.00002 2.05968 R4 2.75939 -0.00001 0.00003 -0.00001 0.00001 2.75940 R5 2.05807 0.00000 0.00002 -0.00001 0.00001 2.05808 R6 2.74864 -0.00013 0.00008 -0.00001 0.00007 2.74871 R7 2.59656 0.00002 0.00002 -0.00004 -0.00002 2.59654 R8 2.74856 -0.00002 0.00003 -0.00002 0.00001 2.74857 R9 2.60700 -0.00012 -0.00003 -0.00003 -0.00005 2.60695 R10 2.56213 0.00000 0.00002 -0.00006 -0.00004 2.56209 R11 2.06028 0.00000 0.00002 0.00000 0.00001 2.06029 R12 2.05469 -0.00001 0.00000 -0.00002 -0.00001 2.05467 R13 2.04116 0.00001 0.00002 0.00002 0.00003 2.04120 R14 4.60765 -0.00770 0.00000 0.00000 0.00000 4.60765 R15 2.04099 -0.00001 -0.00001 -0.00003 -0.00004 2.04095 R16 2.04980 -0.00001 0.00000 -0.00003 -0.00003 2.04977 R17 3.70394 -0.00097 0.00000 0.00000 0.00000 3.70394 R18 2.05274 0.00003 0.00001 0.00007 0.00008 2.05282 R19 2.75629 0.00001 -0.00002 -0.00005 -0.00007 2.75622 R20 2.68844 0.00001 -0.00003 -0.00001 -0.00004 2.68840 A1 2.10830 0.00001 0.00000 0.00002 0.00001 2.10831 A2 2.12008 -0.00001 0.00001 -0.00006 -0.00004 2.12003 A3 2.05480 0.00000 -0.00001 0.00004 0.00003 2.05483 A4 2.12140 -0.00004 -0.00001 0.00001 0.00000 2.12141 A5 2.11840 0.00001 0.00000 -0.00007 -0.00007 2.11833 A6 2.04337 0.00003 0.00001 0.00005 0.00007 2.04344 A7 2.05087 0.00002 0.00002 -0.00003 -0.00001 2.05086 A8 2.10183 0.00013 -0.00007 0.00001 -0.00006 2.10176 A9 2.12416 -0.00016 0.00006 0.00002 0.00008 2.12424 A10 2.06603 0.00005 -0.00002 0.00001 -0.00001 2.06602 A11 2.10599 -0.00033 0.00006 -0.00003 0.00003 2.10602 A12 2.10313 0.00027 -0.00004 0.00002 -0.00002 2.10311 A13 2.12260 -0.00005 0.00001 -0.00002 -0.00001 2.12259 A14 2.04480 0.00004 0.00000 0.00006 0.00007 2.04487 A15 2.11570 0.00002 -0.00001 -0.00004 -0.00006 2.11565 A16 2.09645 0.00000 0.00001 0.00001 0.00002 2.09647 A17 2.05996 0.00001 -0.00001 0.00003 0.00002 2.05998 A18 2.12676 -0.00001 0.00000 -0.00005 -0.00004 2.12672 A19 2.15210 0.00000 0.00001 0.00002 0.00003 2.15213 A20 2.12217 0.00001 0.00008 0.00005 0.00013 2.12229 A21 1.96667 -0.00001 -0.00009 -0.00007 -0.00016 1.96651 A22 2.12381 0.00007 0.00003 0.00019 0.00021 2.12402 A23 1.74606 -0.00060 0.00006 0.00003 0.00009 1.74615 A24 2.14929 0.00002 0.00008 0.00006 0.00015 2.14944 A25 1.69672 0.00049 0.00007 0.00009 0.00015 1.69687 A26 1.98541 -0.00005 -0.00010 -0.00025 -0.00035 1.98506 A27 1.46665 -0.00002 -0.00016 -0.00016 -0.00033 1.46632 A28 2.29015 0.00002 0.00006 0.00010 0.00016 2.29031 A29 2.15391 -0.00081 -0.00017 0.00001 -0.00016 2.15375 D1 -0.01550 -0.00003 -0.00001 -0.00001 -0.00002 -0.01552 D2 3.13048 -0.00006 0.00000 0.00001 0.00001 3.13050 D3 3.13145 0.00001 0.00002 -0.00007 -0.00005 3.13141 D4 -0.00575 -0.00002 0.00004 -0.00005 -0.00001 -0.00576 D5 0.00298 0.00003 -0.00005 -0.00003 -0.00008 0.00290 D6 -3.13208 0.00003 -0.00008 0.00004 -0.00004 -3.13211 D7 3.13941 -0.00001 -0.00008 0.00003 -0.00005 3.13935 D8 0.00435 0.00000 -0.00011 0.00009 -0.00002 0.00434 D9 -0.00145 -0.00002 0.00009 0.00011 0.00020 -0.00124 D10 3.02151 -0.00013 0.00014 0.00010 0.00024 3.02176 D11 3.13594 0.00001 0.00008 0.00009 0.00017 3.13611 D12 -0.12429 -0.00010 0.00013 0.00008 0.00021 -0.12408 D13 0.02949 0.00007 -0.00011 -0.00017 -0.00028 0.02921 D14 3.03593 0.00001 -0.00017 -0.00017 -0.00034 3.03559 D15 -2.99186 0.00016 -0.00015 -0.00016 -0.00031 -2.99217 D16 0.01459 0.00010 -0.00022 -0.00015 -0.00037 0.01422 D17 2.81875 0.00005 -0.00005 0.00000 -0.00005 2.81870 D18 0.00810 0.00005 -0.00003 -0.00001 -0.00004 0.00805 D19 -0.44655 -0.00005 0.00000 -0.00002 -0.00002 -0.44657 D20 3.02598 -0.00005 0.00002 -0.00002 0.00000 3.02598 D21 -0.04295 -0.00008 0.00006 0.00014 0.00019 -0.04276 D22 3.11232 -0.00005 0.00005 0.00009 0.00014 3.11246 D23 -3.04963 0.00003 0.00011 0.00014 0.00025 -3.04938 D24 0.10564 0.00006 0.00011 0.00009 0.00020 0.10584 D25 -2.91450 0.00024 -0.00007 -0.00011 -0.00018 -2.91468 D26 -1.08152 0.00045 0.00006 0.00008 0.00014 -1.08138 D27 0.47882 0.00004 -0.00009 -0.00009 -0.00017 0.47865 D28 0.08907 0.00017 -0.00013 -0.00011 -0.00024 0.08883 D29 1.92205 0.00037 0.00000 0.00008 0.00008 1.92213 D30 -2.80079 -0.00004 -0.00015 -0.00009 -0.00024 -2.80103 D31 0.02679 0.00003 0.00003 -0.00004 -0.00001 0.02678 D32 -3.12160 0.00002 0.00005 -0.00010 -0.00005 -3.12165 D33 -3.12903 0.00000 0.00003 0.00002 0.00004 -3.12899 D34 0.00576 0.00000 0.00006 -0.00005 0.00001 0.00577 D35 0.69657 0.00004 0.00017 0.00005 0.00022 0.69678 D36 2.86187 0.00010 0.00023 0.00028 0.00051 2.86238 D37 -1.44442 0.00002 0.00011 0.00001 0.00011 -1.44430 D38 -1.74888 -0.00002 -0.00051 -0.00033 -0.00084 -1.74972 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001288 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-4.100601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4463 -DE/DX = 0.0 ! ! R3 R(1,8) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4602 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4545 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.374 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4545 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3796 -DE/DX = -0.0001 ! ! R10 R(5,6) 1.3558 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0903 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0873 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0801 -DE/DX = 0.0 ! ! R14 R(10,15) 2.4383 -DE/DX = -0.0077 ! ! R15 R(10,17) 1.08 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0847 -DE/DX = 0.0 ! ! R17 R(11,16) 1.96 -DE/DX = -0.001 ! ! R18 R(11,18) 1.0863 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4586 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4227 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7966 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.4714 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7313 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5475 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3754 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0766 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5062 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4258 -DE/DX = 0.0001 ! ! A9 A(4,3,10) 121.7052 -DE/DX = -0.0002 ! ! A10 A(3,4,5) 118.3751 -DE/DX = 0.0001 ! ! A11 A(3,4,11) 120.6646 -DE/DX = -0.0003 ! ! A12 A(5,4,11) 120.5004 -DE/DX = 0.0003 ! ! A13 A(4,5,6) 121.6158 -DE/DX = -0.0001 ! ! A14 A(4,5,12) 117.1585 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.2209 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1178 -DE/DX = 0.0 ! ! A17 A(1,6,13) 118.0268 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8543 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3063 -DE/DX = 0.0 ! ! A20 A(3,10,17) 121.5911 -DE/DX = 0.0 ! ! A21 A(7,10,17) 112.6817 -DE/DX = 0.0 ! ! A22 A(4,11,14) 121.6852 -DE/DX = 0.0001 ! ! A23 A(4,11,16) 100.042 -DE/DX = -0.0006 ! ! A24 A(4,11,18) 123.1455 -DE/DX = 0.0 ! ! A25 A(14,11,16) 97.2146 -DE/DX = 0.0005 ! ! A26 A(14,11,18) 113.7558 -DE/DX = 0.0 ! ! A27 A(16,11,18) 84.0329 -DE/DX = 0.0 ! ! A28 A(16,15,19) 131.2162 -DE/DX = 0.0 ! ! A29 A(11,16,15) 123.4098 -DE/DX = -0.0008 ! ! D1 D(6,1,2,3) -0.888 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3634 -DE/DX = -0.0001 ! ! D3 D(8,1,2,3) 179.4191 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3296 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1706 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4547 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.8747 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2494 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0828 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1199 -DE/DX = -0.0001 ! ! D11 D(9,2,3,4) 179.6762 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.1211 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 1.6895 -DE/DX = 0.0001 ! ! D14 D(2,3,4,11) 173.9462 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.4208 -DE/DX = 0.0002 ! ! D16 D(10,3,4,11) 0.8359 -DE/DX = 0.0001 ! ! D17 D(2,3,10,7) 161.5024 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 0.4638 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -25.5856 -DE/DX = -0.0001 ! ! D20 D(4,3,10,17) 173.3759 -DE/DX = -0.0001 ! ! D21 D(3,4,5,6) -2.4609 -DE/DX = -0.0001 ! ! D22 D(3,4,5,12) 178.3228 -DE/DX = -0.0001 ! ! D23 D(11,4,5,6) -174.7308 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.0529 -DE/DX = 0.0001 ! ! D25 D(3,4,11,14) -166.9883 -DE/DX = 0.0002 ! ! D26 D(3,4,11,16) -61.9665 -DE/DX = 0.0005 ! ! D27 D(3,4,11,18) 27.4346 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.1036 -DE/DX = 0.0002 ! ! D29 D(5,4,11,16) 110.1253 -DE/DX = 0.0004 ! ! D30 D(5,4,11,18) -160.4736 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.5349 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.8545 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2805 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.3301 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9104 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 163.9729 -DE/DX = 0.0001 ! ! D37 D(18,11,16,15) -82.7589 -DE/DX = 0.0 ! ! D38 D(19,15,16,11) -100.2036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947400 -1.011672 -0.416920 2 6 0 1.836704 -1.526499 0.164267 3 6 0 0.753850 -0.668238 0.636508 4 6 0 0.909887 0.767363 0.462351 5 6 0 2.108421 1.257028 -0.200401 6 6 0 3.089950 0.414885 -0.607400 7 1 0 -1.126074 -0.679433 1.709066 8 1 0 3.759079 -1.652847 -0.760529 9 1 0 1.715006 -2.599827 0.303059 10 6 0 -0.420352 -1.216900 1.092801 11 6 0 -0.122137 1.629696 0.769779 12 1 0 2.191940 2.334343 -0.345548 13 1 0 3.995690 0.778336 -1.086716 14 1 0 -0.108514 2.668582 0.458140 15 16 0 -1.703124 -0.398695 -0.812499 16 8 0 -1.477108 1.008636 -0.503055 17 1 0 -0.571588 -2.285908 1.121966 18 1 0 -0.881555 1.405868 1.513523 19 8 0 -1.280240 -1.196379 -1.911969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355165 0.000000 3 C 2.457503 1.460204 0.000000 4 C 2.844213 2.491916 1.454520 0.000000 5 C 2.428532 2.820432 2.498386 1.454475 0.000000 6 C 1.446260 2.436199 2.859690 2.453830 1.355822 7 H 4.606886 3.447025 2.164398 2.791532 4.225861 8 H 1.089951 2.136992 3.457249 3.933287 3.392018 9 H 2.135276 1.089085 2.183126 3.465769 3.909421 10 C 3.696368 2.460149 1.374039 2.470689 3.766615 11 C 4.219851 3.763678 2.462847 1.379566 2.460797 12 H 3.430982 3.910525 3.471028 2.179860 1.090253 13 H 2.179832 3.396829 3.946087 3.452812 2.139272 14 H 4.862984 4.633459 3.451066 2.156801 2.709421 15 S 4.707399 3.841406 2.865135 3.132532 4.200472 16 O 4.864704 4.225350 3.014579 2.586110 3.606844 17 H 4.046619 2.700696 2.146930 3.457213 4.635030 18 H 4.922603 4.219977 2.783096 2.172997 3.449587 19 O 4.488010 3.759664 3.303209 3.780255 4.520144 6 7 8 9 10 6 C 0.000000 7 H 4.933397 0.000000 8 H 2.178691 5.559780 0.000000 9 H 3.436261 3.706279 2.491230 0.000000 10 C 4.227958 1.080138 4.592660 2.663819 0.000000 11 C 3.699985 2.687420 5.308556 4.634844 2.880345 12 H 2.135254 4.930872 4.304163 4.999419 4.637267 13 H 1.087293 6.014479 2.464353 4.306388 5.313445 14 H 4.055206 3.716107 5.926059 5.577222 3.949305 15 S 4.865957 2.601941 5.604575 4.215811 2.438264 16 O 4.606675 2.804689 5.879408 4.884712 2.935387 17 H 4.867427 1.798027 4.764371 2.449013 1.080046 18 H 4.610121 2.108674 6.005209 4.924727 2.696039 19 O 4.837007 3.660997 5.189308 3.980894 3.125455 11 12 13 14 15 11 C 0.000000 12 H 2.663725 0.000000 13 H 4.596508 2.494795 0.000000 14 H 1.084707 2.459617 4.775363 0.000000 15 S 3.019519 4.781116 5.825554 3.683137 0.000000 16 O 1.960043 3.904386 5.508650 2.356347 1.458567 17 H 3.957019 5.580090 5.926879 5.020167 2.929865 18 H 1.086265 3.710065 5.562604 1.818206 3.056436 19 O 4.064440 5.193815 5.693504 4.682765 1.422661 16 17 18 19 16 O 0.000000 17 H 3.783474 0.000000 18 H 2.139875 3.725400 0.000000 19 O 2.624097 3.300610 4.320259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573945 -1.077817 0.281784 2 6 0 -1.520805 -1.385541 -0.513624 3 6 0 -0.529940 -0.381807 -0.891644 4 6 0 -0.714088 0.968591 -0.383565 5 6 0 -1.844135 1.228681 0.494412 6 6 0 -2.742508 0.260987 0.802223 7 1 0 1.212713 -0.045517 -2.130470 8 1 0 -3.317944 -1.825813 0.555576 9 1 0 -1.379118 -2.392982 -0.902333 10 6 0 0.601839 -0.746155 -1.580347 11 6 0 0.245223 1.937060 -0.595681 12 1 0 -1.947324 2.240873 0.886166 13 1 0 -3.598752 0.455851 1.443377 14 1 0 0.231981 2.879393 -0.058631 15 16 0 2.067284 -0.292003 0.314739 16 8 0 1.758756 1.132981 0.355342 17 1 0 0.785367 -1.771726 -1.864990 18 1 0 0.920855 1.927581 -1.446212 19 8 0 1.801972 -1.335431 1.244703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513446 0.8049328 0.6959708 ********************************************************************** 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 -- -1.17045 -1.09811 -1.08489 -1.01208 -0.98543 Alpha occ. eigenvalues -- -0.89946 -0.84338 -0.77085 -0.75215 -0.71316 Alpha occ. eigenvalues -- -0.63018 -0.60810 -0.58785 -0.57060 -0.54765 Alpha occ. eigenvalues -- -0.53657 -0.52335 -0.51699 -0.50932 -0.49348 Alpha occ. eigenvalues -- -0.47786 -0.45372 -0.44569 -0.43144 -0.42811 Alpha occ. eigenvalues -- -0.39549 -0.37327 -0.34419 -0.30568 Alpha virt. eigenvalues -- -0.02857 -0.01640 0.01777 0.03400 0.04643 Alpha virt. eigenvalues -- 0.09500 0.10275 0.14578 0.14742 0.16480 Alpha virt. eigenvalues -- 0.17397 0.18510 0.18984 0.19659 0.20837 Alpha virt. eigenvalues -- 0.21113 0.21182 0.21693 0.21849 0.22673 Alpha virt. eigenvalues -- 0.22936 0.23071 0.23852 0.27700 0.28693 Alpha virt. eigenvalues -- 0.29219 0.29895 0.32854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.799723 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184059 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066709 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839942 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.540107 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.059225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859960 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855021 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.824371 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.623831 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855055 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.600140 Mulliken charges: 1 1 C -0.057124 2 C -0.247408 3 C 0.200277 4 C -0.184059 5 C -0.066709 6 C -0.220112 7 H 0.168453 8 H 0.140553 9 H 0.160058 10 C -0.540107 11 C -0.059225 12 H 0.140040 13 H 0.152691 14 H 0.144979 15 S 1.175629 16 O -0.623831 17 H 0.171089 18 H 0.144945 19 O -0.600140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083429 2 C -0.087351 3 C 0.200277 4 C -0.184059 5 C 0.073331 6 C -0.067421 10 C -0.200565 11 C 0.230699 15 S 1.175629 16 O -0.623831 19 O -0.600140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2262 Y= 1.5454 Z= -2.1531 Tot= 2.6599 N-N= 3.411890169025D+02 E-N=-6.109637930763D+02 KE=-3.440438260026D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|C,2.9474003825,-1.011672166,-0.4169203 883|C,1.8367039558,-1.5264991974,0.1642667303|C,0.7538499189,-0.668238 4319,0.6365080923|C,0.9098865497,0.767362754,0.4623505005|C,2.10842144 44,1.2570280843,-0.2004005824|C,3.0899500702,0.4148845652,-0.607399748 8|H,-1.1260739869,-0.679432715,1.7090662327|H,3.7590789442,-1.65284716 36,-0.7605287493|H,1.7150055408,-2.599826512,0.3030591428|C,-0.4203524 793,-1.216900223,1.0928009459|C,-0.1221368994,1.629696228,0.7697785038 |H,2.1919399957,2.3343434444,-0.3455475106|H,3.9956900364,0.7783363354 ,-1.0867155365|H,-0.1085135426,2.6685822214,0.4581400603|S,-1.70312431 2,-0.3986945111,-0.8124994349|O,-1.4771084371,1.0086355163,-0.50305484 15|H,-0.5715879175,-2.2859076915,1.1219664884|H,-0.8815554638,1.405868 0109,1.5135231579|O,-1.2802402499,-1.1963789183,-1.9119692027||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0045893|RMSD=5.840e-009|RMSF=1.504e- 003|Dipole=-0.2133119,0.3984105,0.9438938|PG=C01 [X(C8H8O2S1)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:30:11 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.9474003825,-1.011672166,-0.4169203883 C,0,1.8367039558,-1.5264991974,0.1642667303 C,0,0.7538499189,-0.6682384319,0.6365080923 C,0,0.9098865497,0.767362754,0.4623505005 C,0,2.1084214444,1.2570280843,-0.2004005824 C,0,3.0899500702,0.4148845652,-0.6073997488 H,0,-1.1260739869,-0.679432715,1.7090662327 H,0,3.7590789442,-1.6528471636,-0.7605287493 H,0,1.7150055408,-2.599826512,0.3030591428 C,0,-0.4203524793,-1.216900223,1.0928009459 C,0,-0.1221368994,1.629696228,0.7697785038 H,0,2.1919399957,2.3343434444,-0.3455475106 H,0,3.9956900364,0.7783363354,-1.0867155365 H,0,-0.1085135426,2.6685822214,0.4581400603 S,0,-1.703124312,-0.3986945111,-0.8124994349 O,0,-1.4771084371,1.0086355163,-0.5030548415 H,0,-0.5715879175,-2.2859076915,1.1219664884 H,0,-0.8815554638,1.4058680109,1.5135231579 O,0,-1.2802402499,-1.1963789183,-1.9119692027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4463 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4545 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4545 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3796 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3558 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0873 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4383 frozen, calculate D2E/DX2 analyt! ! R15 R(10,17) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.96 frozen, calculate D2E/DX2 analyt! ! R18 R(11,18) 1.0863 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4586 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4227 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7966 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4714 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7313 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5475 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3754 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0766 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5062 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4258 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7052 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3751 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6646 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5004 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6158 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1585 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2209 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1178 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0268 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8543 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3063 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 121.5911 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 112.6817 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.6852 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 100.042 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.1455 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.2146 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.7558 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 84.0329 calculate D2E/DX2 analytically ! ! A28 A(16,15,19) 131.2162 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 123.4098 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.888 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3634 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4191 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3296 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1706 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4547 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8747 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2494 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0828 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1199 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6762 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.1211 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6895 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.9462 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.4208 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.8359 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 161.5024 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 0.4638 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -25.5856 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) 173.3759 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -2.4609 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.3228 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.7308 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.0529 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.9883 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.9665 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 27.4346 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.1036 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.1253 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -160.4736 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.5349 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8545 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2805 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.3301 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9104 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 163.9729 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -82.7589 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,11) -100.2036 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947400 -1.011672 -0.416920 2 6 0 1.836704 -1.526499 0.164267 3 6 0 0.753850 -0.668238 0.636508 4 6 0 0.909887 0.767363 0.462351 5 6 0 2.108421 1.257028 -0.200401 6 6 0 3.089950 0.414885 -0.607400 7 1 0 -1.126074 -0.679433 1.709066 8 1 0 3.759079 -1.652847 -0.760529 9 1 0 1.715006 -2.599827 0.303059 10 6 0 -0.420352 -1.216900 1.092801 11 6 0 -0.122137 1.629696 0.769779 12 1 0 2.191940 2.334343 -0.345548 13 1 0 3.995690 0.778336 -1.086716 14 1 0 -0.108514 2.668582 0.458140 15 16 0 -1.703124 -0.398695 -0.812499 16 8 0 -1.477108 1.008636 -0.503055 17 1 0 -0.571588 -2.285908 1.121966 18 1 0 -0.881555 1.405868 1.513523 19 8 0 -1.280240 -1.196379 -1.911969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355165 0.000000 3 C 2.457503 1.460204 0.000000 4 C 2.844213 2.491916 1.454520 0.000000 5 C 2.428532 2.820432 2.498386 1.454475 0.000000 6 C 1.446260 2.436199 2.859690 2.453830 1.355822 7 H 4.606886 3.447025 2.164398 2.791532 4.225861 8 H 1.089951 2.136992 3.457249 3.933287 3.392018 9 H 2.135276 1.089085 2.183126 3.465769 3.909421 10 C 3.696368 2.460149 1.374039 2.470689 3.766615 11 C 4.219851 3.763678 2.462847 1.379566 2.460797 12 H 3.430982 3.910525 3.471028 2.179860 1.090253 13 H 2.179832 3.396829 3.946087 3.452812 2.139272 14 H 4.862984 4.633459 3.451066 2.156801 2.709421 15 S 4.707399 3.841406 2.865135 3.132532 4.200472 16 O 4.864704 4.225350 3.014579 2.586110 3.606844 17 H 4.046619 2.700696 2.146930 3.457213 4.635030 18 H 4.922603 4.219977 2.783096 2.172997 3.449587 19 O 4.488010 3.759664 3.303209 3.780255 4.520144 6 7 8 9 10 6 C 0.000000 7 H 4.933397 0.000000 8 H 2.178691 5.559780 0.000000 9 H 3.436261 3.706279 2.491230 0.000000 10 C 4.227958 1.080138 4.592660 2.663819 0.000000 11 C 3.699985 2.687420 5.308556 4.634844 2.880345 12 H 2.135254 4.930872 4.304163 4.999419 4.637267 13 H 1.087293 6.014479 2.464353 4.306388 5.313445 14 H 4.055206 3.716107 5.926059 5.577222 3.949305 15 S 4.865957 2.601941 5.604575 4.215811 2.438264 16 O 4.606675 2.804689 5.879408 4.884712 2.935387 17 H 4.867427 1.798027 4.764371 2.449013 1.080046 18 H 4.610121 2.108674 6.005209 4.924727 2.696039 19 O 4.837007 3.660997 5.189308 3.980894 3.125455 11 12 13 14 15 11 C 0.000000 12 H 2.663725 0.000000 13 H 4.596508 2.494795 0.000000 14 H 1.084707 2.459617 4.775363 0.000000 15 S 3.019519 4.781116 5.825554 3.683137 0.000000 16 O 1.960043 3.904386 5.508650 2.356347 1.458567 17 H 3.957019 5.580090 5.926879 5.020167 2.929865 18 H 1.086265 3.710065 5.562604 1.818206 3.056436 19 O 4.064440 5.193815 5.693504 4.682765 1.422661 16 17 18 19 16 O 0.000000 17 H 3.783474 0.000000 18 H 2.139875 3.725400 0.000000 19 O 2.624097 3.300610 4.320259 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.573945 -1.077817 0.281784 2 6 0 -1.520805 -1.385541 -0.513624 3 6 0 -0.529940 -0.381807 -0.891644 4 6 0 -0.714088 0.968591 -0.383565 5 6 0 -1.844135 1.228681 0.494412 6 6 0 -2.742508 0.260987 0.802223 7 1 0 1.212713 -0.045517 -2.130470 8 1 0 -3.317944 -1.825813 0.555576 9 1 0 -1.379118 -2.392982 -0.902333 10 6 0 0.601839 -0.746155 -1.580347 11 6 0 0.245223 1.937060 -0.595681 12 1 0 -1.947324 2.240873 0.886166 13 1 0 -3.598752 0.455851 1.443377 14 1 0 0.231981 2.879393 -0.058631 15 16 0 2.067284 -0.292003 0.314739 16 8 0 1.758756 1.132981 0.355342 17 1 0 0.785367 -1.771726 -1.864990 18 1 0 0.920855 1.927581 -1.446212 19 8 0 1.801972 -1.335431 1.244703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6513446 0.8049328 0.6959708 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 341.1890169025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\3\at3815PM6minDATSendo.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) = -0.458928223395E-02 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 0.9999 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=2.99D-01 Max=4.75D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.53D-02 Max=8.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.66D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.08D-03 Max=9.69D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.58D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.76D-04 Max=3.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.40D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.84D-05 Max=6.03D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.88D-06 Max=1.07D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.28D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=6.35D-07 Max=7.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.35D-07 Max=8.48D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.59D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.80D-09 Max=4.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.87 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 -- -1.17045 -1.09811 -1.08489 -1.01208 -0.98543 Alpha occ. eigenvalues -- -0.89946 -0.84338 -0.77085 -0.75215 -0.71316 Alpha occ. eigenvalues -- -0.63018 -0.60810 -0.58785 -0.57060 -0.54765 Alpha occ. eigenvalues -- -0.53657 -0.52335 -0.51699 -0.50932 -0.49348 Alpha occ. eigenvalues -- -0.47786 -0.45372 -0.44569 -0.43144 -0.42811 Alpha occ. eigenvalues -- -0.39549 -0.37327 -0.34419 -0.30568 Alpha virt. eigenvalues -- -0.02857 -0.01640 0.01777 0.03400 0.04643 Alpha virt. eigenvalues -- 0.09500 0.10275 0.14578 0.14742 0.16480 Alpha virt. eigenvalues -- 0.17397 0.18510 0.18984 0.19659 0.20837 Alpha virt. eigenvalues -- 0.21113 0.21182 0.21693 0.21849 0.22673 Alpha virt. eigenvalues -- 0.22936 0.23071 0.23852 0.27700 0.28693 Alpha virt. eigenvalues -- 0.29219 0.29895 0.32854 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.247408 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.799723 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.184059 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066709 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.220112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.831547 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859447 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839942 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.540107 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.059225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859960 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847309 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855021 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.824371 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.623831 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855055 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.600140 Mulliken charges: 1 1 C -0.057124 2 C -0.247408 3 C 0.200277 4 C -0.184059 5 C -0.066709 6 C -0.220112 7 H 0.168453 8 H 0.140553 9 H 0.160058 10 C -0.540107 11 C -0.059225 12 H 0.140040 13 H 0.152691 14 H 0.144979 15 S 1.175629 16 O -0.623831 17 H 0.171089 18 H 0.144945 19 O -0.600140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083429 2 C -0.087350 3 C 0.200277 4 C -0.184059 5 C 0.073331 6 C -0.067421 10 C -0.200565 11 C 0.230700 15 S 1.175629 16 O -0.623831 19 O -0.600140 APT charges: 1 1 C 0.101228 2 C -0.377940 3 C 0.434154 4 C -0.467257 5 C 0.043206 6 C -0.423710 7 H 0.180538 8 H 0.169021 9 H 0.180723 10 C -0.814928 11 C 0.158961 12 H 0.155467 13 H 0.194744 14 H 0.177040 15 S 1.120883 16 O -0.581930 17 H 0.217327 18 H 0.121357 19 O -0.588937 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.270249 2 C -0.197217 3 C 0.434154 4 C -0.467257 5 C 0.198672 6 C -0.228967 10 C -0.417063 11 C 0.457358 15 S 1.120883 16 O -0.581930 19 O -0.588937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2262 Y= 1.5454 Z= -2.1531 Tot= 2.6599 N-N= 3.411890169025D+02 E-N=-6.109637930803D+02 KE=-3.440438260104D+01 Exact polarizability: 131.830 2.404 122.518 -15.546 3.618 66.268 Approx polarizability: 101.157 3.991 121.702 -17.618 -2.389 55.896 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 --- -441.8805 -0.2022 -0.0436 -0.0130 4.2141 20.3238 Low frequencies --- 26.0048 66.1592 83.6324 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.7789379 14.3764934 45.9039080 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 -- -441.8804 65.9431 83.5186 Red. masses -- 8.4572 7.8958 5.1102 Frc consts -- 0.9729 0.0202 0.0210 IR Inten -- 30.7477 1.8062 0.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.14 0.07 -0.02 0.20 -0.04 0.19 2 6 0.02 0.03 -0.02 -0.04 0.00 0.13 0.20 -0.02 0.19 3 6 -0.01 0.02 0.08 -0.03 -0.02 0.10 0.07 0.04 0.01 4 6 0.01 -0.08 0.05 -0.06 0.01 0.02 -0.01 0.06 -0.08 5 6 0.04 0.00 -0.03 -0.16 0.08 -0.14 -0.08 0.08 -0.16 6 6 0.00 -0.01 -0.02 -0.21 0.12 -0.18 0.03 0.02 -0.03 7 1 -0.07 0.00 -0.10 -0.06 -0.06 0.05 -0.01 0.10 -0.09 8 1 0.01 0.00 -0.02 -0.16 0.08 -0.03 0.32 -0.10 0.35 9 1 0.01 0.03 -0.01 0.02 -0.04 0.25 0.32 -0.07 0.33 10 6 0.24 0.02 0.26 -0.03 -0.04 0.11 0.06 0.08 -0.03 11 6 0.38 -0.19 0.26 -0.02 -0.02 0.06 0.00 0.06 -0.02 12 1 0.03 0.00 -0.04 -0.20 0.12 -0.23 -0.20 0.13 -0.32 13 1 0.00 0.03 -0.03 -0.30 0.18 -0.32 -0.01 0.02 -0.08 14 1 0.34 -0.21 0.32 -0.05 -0.01 0.04 -0.04 0.07 -0.04 15 16 -0.09 -0.01 -0.13 0.10 0.02 -0.03 -0.07 -0.03 -0.01 16 8 -0.32 0.13 -0.18 -0.08 -0.03 0.14 -0.07 -0.03 0.12 17 1 0.19 0.01 0.27 -0.02 -0.06 0.17 0.10 0.08 -0.01 18 1 -0.11 0.06 -0.15 0.03 -0.05 0.11 0.09 0.04 0.05 19 8 -0.03 0.04 -0.02 0.45 -0.16 -0.14 -0.16 -0.15 -0.17 4 5 6 A A A Frequencies -- 125.2738 172.2178 207.3124 Red. masses -- 6.9384 8.7186 4.6055 Frc consts -- 0.0642 0.1524 0.1166 IR Inten -- 4.4074 2.1739 38.1703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.05 0.14 -0.04 0.08 -0.01 0.02 -0.07 2 6 0.09 -0.03 0.14 0.08 0.06 -0.04 0.00 0.06 -0.08 3 6 0.04 0.02 0.15 -0.03 0.14 -0.10 0.05 0.05 0.07 4 6 -0.02 0.01 0.15 -0.08 0.11 -0.06 -0.08 0.08 -0.05 5 6 -0.15 -0.01 -0.01 -0.12 0.05 -0.09 -0.03 0.01 0.05 6 6 -0.21 -0.01 -0.17 0.02 -0.04 0.01 0.04 -0.04 0.09 7 1 -0.06 0.12 0.04 -0.01 0.21 -0.04 0.18 -0.03 0.22 8 1 -0.05 -0.06 -0.10 0.27 -0.13 0.20 -0.06 0.02 -0.18 9 1 0.23 -0.07 0.27 0.13 0.08 -0.07 -0.04 0.10 -0.19 10 6 0.03 0.08 0.09 -0.02 0.17 -0.11 0.21 0.01 0.33 11 6 -0.07 0.05 0.16 -0.03 0.10 0.08 -0.19 0.13 -0.18 12 1 -0.23 -0.01 -0.03 -0.24 0.08 -0.18 -0.02 -0.01 0.10 13 1 -0.35 0.00 -0.36 0.01 -0.09 0.03 0.12 -0.12 0.23 14 1 -0.05 0.01 0.23 0.00 0.03 0.21 -0.19 0.17 -0.25 15 16 0.10 -0.07 -0.11 -0.11 -0.18 -0.03 -0.02 -0.05 -0.02 16 8 0.29 -0.03 -0.18 -0.06 -0.17 -0.16 0.01 -0.05 -0.06 17 1 0.05 0.09 0.05 -0.04 0.20 -0.21 0.26 -0.02 0.46 18 1 -0.07 0.10 0.16 -0.03 0.19 0.08 -0.09 0.04 -0.10 19 8 -0.20 0.12 0.03 0.29 0.08 0.38 0.01 -0.09 -0.04 7 8 9 A A A Frequencies -- 247.4678 286.6357 305.5370 Red. masses -- 4.1426 12.5824 8.7636 Frc consts -- 0.1495 0.6091 0.4820 IR Inten -- 4.0895 91.0288 25.9331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.14 0.02 -0.03 0.05 -0.03 0.07 -0.05 2 6 0.15 -0.04 0.15 0.00 0.02 0.00 0.05 0.01 0.07 3 6 0.10 -0.02 0.10 -0.04 0.06 -0.01 0.01 0.01 0.01 4 6 0.09 -0.02 0.10 -0.04 0.02 0.06 -0.08 0.00 0.00 5 6 0.14 -0.04 0.17 -0.06 0.01 0.01 0.02 0.02 0.10 6 6 -0.03 0.04 -0.11 -0.06 -0.02 -0.02 -0.04 0.04 0.01 7 1 -0.05 0.07 -0.09 0.05 0.21 0.17 -0.07 0.33 0.01 8 1 -0.15 0.09 -0.30 0.09 -0.07 0.11 -0.07 0.08 -0.12 9 1 0.28 -0.10 0.34 0.04 0.03 -0.01 0.11 -0.03 0.19 10 6 0.00 0.03 -0.08 -0.05 0.13 -0.05 0.01 0.18 -0.08 11 6 -0.04 0.05 -0.11 0.06 -0.04 0.01 -0.05 -0.06 -0.15 12 1 0.28 -0.11 0.38 -0.13 0.02 -0.04 0.13 -0.02 0.23 13 1 -0.12 0.06 -0.23 -0.11 -0.02 -0.09 -0.04 0.02 0.02 14 1 -0.05 0.11 -0.22 0.18 -0.07 0.05 0.04 0.00 -0.25 15 16 -0.15 -0.01 -0.01 0.04 0.07 0.36 0.31 -0.06 0.01 16 8 -0.06 0.00 -0.04 0.02 0.05 -0.56 -0.41 -0.18 0.00 17 1 -0.01 0.05 -0.17 -0.03 0.18 -0.17 0.07 0.25 -0.27 18 1 -0.08 0.00 -0.14 -0.24 0.02 -0.24 -0.13 -0.18 -0.22 19 8 0.08 -0.03 0.02 0.03 -0.33 -0.16 -0.15 0.07 0.06 10 11 12 A A A Frequencies -- 353.9354 421.7785 439.2938 Red. masses -- 2.7835 2.6883 2.5138 Frc consts -- 0.2054 0.2818 0.2858 IR Inten -- 17.0705 4.5863 4.8901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 0.06 -0.10 0.00 0.11 0.00 0.15 2 6 -0.04 -0.03 -0.02 0.04 0.06 -0.05 -0.08 0.02 -0.11 3 6 -0.06 -0.01 0.04 -0.04 0.16 0.03 0.00 -0.04 -0.07 4 6 -0.04 -0.01 0.04 0.01 0.14 0.09 0.05 -0.09 0.09 5 6 -0.05 0.01 0.00 -0.04 -0.01 0.08 0.07 -0.02 0.08 6 6 -0.02 -0.02 0.01 -0.03 -0.08 -0.08 -0.10 0.08 -0.12 7 1 -0.11 0.42 0.11 0.04 -0.36 -0.07 0.13 0.06 0.14 8 1 -0.02 -0.03 0.03 0.17 -0.18 0.08 0.31 -0.08 0.49 9 1 -0.05 -0.01 -0.06 0.14 0.09 -0.12 -0.19 0.04 -0.19 10 6 0.02 0.23 0.03 -0.12 -0.11 0.05 0.08 0.01 0.03 11 6 0.09 -0.17 -0.15 0.12 0.01 -0.09 -0.09 0.01 -0.03 12 1 -0.08 0.02 -0.04 -0.13 -0.05 0.16 0.14 -0.01 0.10 13 1 -0.02 -0.03 0.02 -0.13 -0.11 -0.20 -0.31 0.19 -0.44 14 1 0.25 -0.05 -0.39 0.31 0.10 -0.26 -0.12 0.01 -0.03 15 16 -0.04 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 16 8 0.11 0.04 0.07 -0.03 -0.01 0.02 -0.02 -0.01 0.01 17 1 0.18 0.31 -0.15 -0.37 -0.21 0.21 0.10 0.04 -0.06 18 1 0.06 -0.47 -0.19 0.03 -0.25 -0.17 -0.12 0.04 -0.04 19 8 0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 451.1110 495.9121 559.4945 Red. masses -- 2.9442 4.8666 6.7353 Frc consts -- 0.3530 0.7052 1.2422 IR Inten -- 11.0188 1.8046 1.8355 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 -0.10 -0.17 0.05 -0.23 -0.07 0.15 2 6 -0.02 0.03 -0.08 -0.14 -0.15 0.01 -0.10 0.31 0.14 3 6 0.16 -0.05 0.19 -0.13 -0.04 0.16 0.15 0.05 -0.04 4 6 0.11 -0.06 0.21 0.18 0.07 -0.03 0.15 0.03 -0.07 5 6 -0.10 0.06 -0.09 0.15 -0.03 -0.11 0.00 -0.34 -0.10 6 6 0.04 -0.01 0.07 0.16 -0.06 -0.14 -0.23 -0.10 0.12 7 1 0.03 -0.02 0.00 -0.24 0.31 0.22 0.13 0.02 -0.10 8 1 -0.06 0.06 -0.16 -0.16 -0.05 0.16 -0.11 -0.23 0.02 9 1 -0.25 0.12 -0.41 -0.12 -0.08 -0.14 -0.13 0.31 0.07 10 6 -0.01 -0.04 -0.08 -0.13 0.11 0.12 0.13 0.02 -0.10 11 6 -0.03 0.02 -0.02 0.06 0.22 -0.02 0.11 0.11 -0.08 12 1 -0.34 0.18 -0.45 0.02 -0.04 -0.11 -0.01 -0.31 -0.12 13 1 0.02 -0.03 0.05 0.15 0.11 -0.19 -0.16 0.16 0.11 14 1 -0.11 0.13 -0.22 -0.11 0.18 0.06 0.05 0.12 -0.11 15 16 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 16 8 -0.06 -0.02 -0.02 -0.05 -0.02 -0.01 0.00 0.01 0.01 17 1 -0.15 -0.01 -0.28 0.00 0.20 -0.07 0.11 0.03 -0.14 18 1 -0.02 -0.10 -0.01 0.14 0.39 0.05 0.14 0.12 -0.07 19 8 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 16 17 18 A A A Frequencies -- 699.4447 716.6327 764.2078 Red. masses -- 1.2518 2.1555 1.0995 Frc consts -- 0.3608 0.6522 0.3783 IR Inten -- 2.9073 21.4283 17.9855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.03 -0.01 0.03 -0.01 0.01 -0.01 2 6 0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.03 3 6 -0.04 0.02 -0.08 0.11 -0.04 0.18 -0.01 0.00 -0.01 4 6 0.04 -0.02 0.06 -0.12 0.06 -0.17 0.02 -0.01 0.02 5 6 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 0.00 -0.02 6 6 0.01 0.00 0.02 -0.04 0.01 -0.04 -0.02 0.01 -0.02 7 1 0.44 0.00 0.53 0.18 0.05 0.31 -0.11 0.00 -0.14 8 1 0.04 -0.02 0.08 0.08 -0.04 0.10 0.12 -0.05 0.18 9 1 0.20 -0.10 0.32 -0.14 0.08 -0.24 0.08 -0.04 0.12 10 6 0.02 -0.02 0.05 -0.01 -0.03 0.00 0.00 0.01 -0.01 11 6 0.00 0.01 0.00 0.03 -0.04 0.03 0.02 0.00 0.05 12 1 -0.03 0.01 -0.05 0.24 -0.12 0.39 0.12 -0.06 0.18 13 1 0.10 -0.04 0.14 0.01 -0.03 0.03 0.13 -0.06 0.20 14 1 -0.03 0.05 -0.07 -0.05 -0.03 0.03 -0.39 0.27 -0.44 15 16 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.03 17 1 -0.30 0.06 -0.46 -0.30 0.07 -0.54 0.10 -0.02 0.14 18 1 0.02 -0.04 0.01 0.18 -0.03 0.15 0.40 -0.23 0.34 19 8 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.1782 822.8425 841.2116 Red. masses -- 1.3235 5.6998 2.9084 Frc consts -- 0.5156 2.2737 1.2126 IR Inten -- 16.9840 4.7536 77.9176 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 -0.24 -0.24 0.08 0.01 0.00 0.02 2 6 0.03 -0.02 0.05 -0.09 0.17 0.11 0.04 0.09 0.02 3 6 -0.03 0.01 -0.06 0.11 0.04 -0.05 -0.05 0.07 0.01 4 6 -0.02 0.02 -0.04 -0.09 -0.01 0.06 -0.05 -0.09 -0.02 5 6 0.03 -0.01 0.05 0.02 0.23 0.05 0.07 -0.02 -0.03 6 6 0.03 -0.01 0.05 0.26 -0.06 -0.21 0.07 -0.02 -0.02 7 1 0.16 -0.01 0.17 0.27 -0.15 -0.12 -0.06 -0.13 -0.18 8 1 -0.27 0.12 -0.39 -0.23 -0.16 0.19 -0.07 0.01 -0.18 9 1 -0.14 0.06 -0.20 0.03 0.21 0.01 0.07 0.12 -0.04 10 6 0.00 0.01 0.02 0.14 -0.01 -0.10 -0.03 0.03 0.03 11 6 0.02 -0.02 0.03 -0.11 -0.10 0.06 -0.06 -0.06 0.00 12 1 -0.15 0.07 -0.21 -0.06 0.15 0.18 0.02 0.02 -0.15 13 1 -0.31 0.13 -0.44 0.31 0.02 -0.10 -0.06 0.12 -0.23 14 1 -0.15 0.09 -0.17 0.08 -0.09 0.02 -0.58 0.08 -0.23 15 16 -0.01 0.02 0.00 -0.01 0.02 0.01 0.05 -0.06 -0.02 16 8 -0.01 -0.05 -0.02 0.00 -0.05 -0.01 0.01 0.23 0.02 17 1 0.01 0.01 0.01 0.11 -0.06 0.04 -0.46 0.00 -0.17 18 1 0.30 -0.15 0.25 -0.14 -0.30 0.03 -0.10 0.11 -0.02 19 8 0.00 0.03 -0.03 0.01 0.03 -0.02 -0.02 -0.12 0.09 22 23 24 A A A Frequencies -- 879.9871 895.8689 948.5076 Red. masses -- 4.1328 1.5044 1.5091 Frc consts -- 1.8856 0.7114 0.7999 IR Inten -- 20.6580 2.8369 4.1029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 -0.04 0.01 -0.05 0.04 0.02 0.02 2 6 -0.08 -0.18 0.00 -0.06 0.05 -0.09 0.01 0.08 -0.02 3 6 0.03 -0.09 -0.09 0.04 -0.02 0.07 -0.02 -0.02 -0.01 4 6 -0.02 0.13 -0.01 -0.04 0.02 -0.06 -0.02 0.01 0.00 5 6 -0.11 0.13 0.12 0.04 -0.01 0.08 0.02 -0.04 -0.08 6 6 -0.03 -0.01 0.05 0.04 -0.02 0.06 0.05 -0.02 0.00 7 1 0.01 0.05 -0.08 -0.15 0.07 -0.07 -0.33 0.30 0.15 8 1 -0.21 0.10 0.01 0.20 -0.10 0.27 -0.03 0.02 -0.18 9 1 -0.18 -0.22 0.08 0.35 -0.13 0.50 0.10 0.04 0.10 10 6 0.14 -0.11 -0.10 0.00 -0.02 0.00 -0.04 -0.09 0.03 11 6 0.10 0.17 0.01 0.01 -0.02 -0.01 -0.06 0.04 0.09 12 1 -0.23 0.08 0.18 -0.28 0.13 -0.36 0.17 -0.10 0.13 13 1 -0.20 -0.11 -0.13 -0.22 0.07 -0.32 -0.04 0.11 -0.15 14 1 0.21 0.32 -0.27 -0.04 -0.04 0.04 0.33 0.17 -0.20 15 16 0.03 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.02 0.18 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.32 0.00 -0.32 0.06 0.01 -0.07 0.28 0.06 -0.20 18 1 -0.02 0.00 -0.10 0.09 0.04 0.06 -0.27 -0.45 -0.11 19 8 -0.01 -0.10 0.08 0.00 0.01 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 959.7437 961.9971 984.3569 Red. masses -- 1.5352 1.5338 1.6743 Frc consts -- 0.8332 0.8363 0.9559 IR Inten -- 2.4190 3.0921 1.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.03 -0.04 0.05 -0.08 0.04 -0.13 2 6 0.06 0.07 0.06 -0.02 0.07 -0.04 0.06 -0.01 0.09 3 6 -0.03 -0.01 -0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.02 4 6 0.00 0.00 -0.01 0.04 -0.02 0.03 0.02 -0.01 0.02 5 6 0.03 0.01 0.10 -0.09 0.08 -0.03 -0.05 0.03 -0.06 6 6 -0.03 0.00 -0.07 0.02 -0.02 0.03 0.07 -0.03 0.10 7 1 -0.27 0.32 0.23 -0.20 0.16 0.04 0.03 0.05 0.12 8 1 0.15 -0.12 0.05 -0.14 0.00 -0.33 0.36 -0.18 0.50 9 1 -0.11 0.16 -0.27 0.20 0.00 0.19 -0.21 0.11 -0.33 10 6 -0.04 -0.10 0.02 -0.01 -0.05 0.02 -0.02 -0.01 0.00 11 6 0.02 -0.02 -0.03 0.04 -0.04 -0.09 0.01 0.00 -0.01 12 1 -0.29 0.13 -0.30 0.19 -0.08 0.43 0.16 -0.07 0.25 13 1 0.18 -0.18 0.28 -0.15 -0.07 -0.17 -0.27 0.10 -0.39 14 1 -0.15 -0.05 0.05 -0.28 -0.17 0.20 -0.04 -0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 17 1 0.35 0.07 -0.20 0.17 0.04 -0.11 0.10 0.00 0.04 18 1 0.13 0.14 0.07 0.18 0.41 0.06 0.01 0.05 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1018.3754 1073.1172 1108.3323 Red. masses -- 1.3539 1.3241 1.7815 Frc consts -- 0.8273 0.8984 1.2894 IR Inten -- 121.9767 5.9427 5.5041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.05 0.16 0.02 2 6 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.03 0.06 0.03 3 6 0.03 -0.01 0.05 0.00 0.00 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 -0.01 0.02 0.00 0.03 -0.02 0.03 0.02 5 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.06 -0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.09 -0.12 -0.09 7 1 0.45 0.04 0.55 -0.03 -0.01 -0.04 0.05 -0.03 -0.01 8 1 -0.01 0.00 -0.06 0.00 0.00 0.00 -0.05 0.27 0.11 9 1 0.09 -0.01 0.09 0.00 0.00 0.01 -0.51 -0.12 0.31 10 6 -0.09 0.02 -0.09 0.00 0.01 0.01 0.00 0.02 -0.01 11 6 0.00 -0.02 0.01 -0.08 0.02 -0.06 0.01 -0.01 -0.01 12 1 0.02 -0.01 0.00 0.03 -0.02 0.01 -0.47 -0.22 0.27 13 1 0.01 0.01 0.01 0.01 0.04 0.00 0.01 -0.32 -0.11 14 1 -0.02 -0.02 0.01 0.42 -0.23 0.40 -0.05 -0.02 0.03 15 16 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.00 0.00 0.00 16 8 -0.02 0.06 0.00 -0.03 0.05 -0.02 0.00 0.00 0.00 17 1 0.40 -0.06 0.52 -0.05 0.00 -0.02 -0.05 -0.01 0.04 18 1 -0.02 0.01 -0.01 0.54 -0.32 0.43 0.03 0.04 0.01 19 8 -0.01 -0.03 0.03 -0.01 -0.06 0.05 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1168.3244 1184.6956 1194.6768 Red. masses -- 1.3508 10.2605 1.0593 Frc consts -- 1.0863 8.4847 0.8908 IR Inten -- 7.2786 212.6907 1.8810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 0.02 0.08 0.00 0.01 0.02 -0.01 -0.01 -0.04 0.00 4 6 -0.04 0.05 0.05 0.01 0.04 -0.02 -0.02 0.03 0.02 5 6 0.00 -0.07 -0.03 -0.01 -0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.05 0.02 -0.03 0.03 0.01 0.02 -0.03 -0.02 8 1 -0.29 0.41 0.32 -0.13 0.20 0.14 0.30 -0.43 -0.33 9 1 0.28 0.05 -0.17 0.09 0.04 -0.09 -0.23 -0.10 0.13 10 6 0.01 -0.05 -0.01 0.00 -0.01 0.02 0.01 0.01 0.00 11 6 -0.01 -0.04 -0.02 0.05 -0.08 0.05 0.01 0.00 -0.01 12 1 -0.28 -0.15 0.15 -0.18 -0.08 0.09 -0.25 -0.07 0.15 13 1 0.16 0.53 0.05 0.04 0.13 0.01 0.19 0.62 0.07 14 1 -0.15 -0.09 0.08 -0.25 0.07 -0.21 -0.03 0.00 0.00 15 16 0.00 -0.02 0.01 0.01 0.32 -0.16 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.05 -0.27 -0.01 0.00 0.00 0.00 17 1 0.17 0.02 -0.09 0.01 0.02 -0.12 -0.02 -0.01 0.01 18 1 0.03 0.04 0.02 -0.35 0.21 -0.25 0.01 0.04 0.00 19 8 0.00 0.02 -0.02 -0.09 -0.38 0.33 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1274.0165 1311.1626 1320.3521 Red. masses -- 1.3166 1.1647 1.1882 Frc consts -- 1.2591 1.1798 1.2204 IR Inten -- 1.4205 19.0295 32.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.01 -0.04 -0.01 0.01 0.03 0.00 2 6 -0.01 0.03 0.01 0.03 0.03 -0.01 0.01 0.03 0.00 3 6 -0.05 -0.10 0.01 0.03 -0.04 -0.03 -0.04 -0.05 0.02 4 6 0.05 -0.06 -0.06 0.01 -0.05 -0.03 -0.06 -0.02 0.03 5 6 0.01 0.03 0.00 -0.04 0.02 0.03 -0.02 -0.01 0.01 6 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.05 -0.03 7 1 0.09 -0.12 -0.06 -0.24 0.42 0.23 0.16 -0.28 -0.14 8 1 0.06 -0.05 -0.05 -0.13 0.17 0.14 -0.02 0.07 0.03 9 1 0.58 0.23 -0.32 -0.05 -0.01 0.03 0.11 0.06 -0.05 10 6 0.00 0.03 0.00 0.02 0.00 -0.01 -0.02 0.01 0.01 11 6 0.00 0.03 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 12 1 -0.54 -0.15 0.32 -0.05 0.01 0.04 0.21 0.06 -0.13 13 1 -0.04 -0.10 0.00 0.05 0.21 0.03 0.07 0.15 0.00 14 1 0.10 0.04 -0.03 0.27 0.11 -0.19 0.43 0.18 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.00 0.02 -0.49 -0.19 0.33 0.23 0.10 -0.17 18 1 -0.01 -0.07 -0.01 0.07 0.24 0.05 0.16 0.54 0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1362.2818 1382.5218 1452.6431 Red. masses -- 1.9714 1.9687 6.4656 Frc consts -- 2.1556 2.2170 8.0386 IR Inten -- 5.8588 15.4264 11.3625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.01 0.14 0.05 0.03 0.18 0.04 2 6 -0.08 -0.10 0.03 -0.06 -0.02 0.03 -0.19 -0.15 0.08 3 6 0.05 0.11 -0.01 -0.04 -0.08 0.00 0.13 0.33 0.01 4 6 -0.06 0.05 0.06 -0.08 0.06 0.06 0.22 -0.24 -0.22 5 6 0.09 -0.05 -0.08 -0.04 -0.02 0.02 -0.22 0.03 0.16 6 6 0.03 0.08 0.00 0.03 -0.12 -0.06 0.06 -0.16 -0.09 7 1 -0.13 0.25 0.11 -0.05 0.20 0.10 -0.05 0.03 0.01 8 1 0.23 -0.33 -0.25 0.13 -0.09 -0.12 0.25 -0.20 -0.23 9 1 0.15 0.00 -0.10 0.43 0.16 -0.24 0.08 0.00 -0.05 10 6 0.05 -0.04 -0.03 0.08 -0.01 -0.06 -0.06 -0.01 0.04 11 6 -0.05 -0.08 0.01 0.06 0.06 -0.03 -0.04 -0.01 0.03 12 1 -0.17 -0.11 0.08 0.44 0.13 -0.26 0.05 0.06 -0.02 13 1 -0.12 -0.43 -0.05 0.09 0.12 -0.02 0.19 0.40 0.00 14 1 0.24 0.06 -0.22 -0.25 -0.06 0.18 0.20 0.03 -0.11 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 1 -0.12 -0.09 0.09 -0.26 -0.15 0.17 0.21 0.11 -0.10 18 1 0.08 0.40 0.12 0.00 -0.16 -0.06 -0.04 -0.11 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1552.9282 1635.5023 1648.9709 Red. masses -- 7.9528 9.6328 9.8736 Frc consts -- 11.2998 15.1812 15.8179 IR Inten -- 114.9956 95.4591 26.4433 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.06 0.03 -0.05 -0.03 -0.30 0.20 0.26 2 6 -0.13 0.03 0.09 -0.11 0.00 0.07 0.27 -0.11 -0.21 3 6 0.21 -0.24 -0.18 0.40 -0.09 -0.25 0.28 -0.04 -0.17 4 6 0.28 0.43 -0.03 -0.34 -0.22 0.13 0.00 0.03 0.01 5 6 -0.14 -0.08 0.06 -0.10 -0.15 0.03 0.24 0.25 -0.08 6 6 0.05 0.04 -0.02 0.16 0.21 -0.04 -0.19 -0.35 0.02 7 1 -0.12 -0.11 -0.15 -0.15 -0.14 0.00 -0.13 -0.10 0.04 8 1 0.07 0.01 -0.03 0.09 -0.10 -0.08 -0.16 -0.06 0.10 9 1 0.22 0.12 -0.09 0.11 0.07 -0.04 0.09 -0.14 -0.09 10 6 -0.13 0.10 0.15 -0.28 0.09 0.20 -0.23 0.06 0.15 11 6 -0.15 -0.28 0.08 0.24 0.23 -0.07 -0.03 -0.03 0.01 12 1 0.25 0.05 -0.14 -0.05 -0.11 -0.01 0.01 0.16 0.05 13 1 0.07 0.10 0.00 0.08 -0.06 -0.08 -0.15 -0.12 0.07 14 1 -0.10 -0.16 -0.07 -0.08 0.11 0.12 -0.02 -0.02 -0.01 15 16 0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.04 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.15 0.08 0.00 0.00 0.17 0.00 0.01 0.13 -0.01 18 1 -0.26 0.11 -0.01 0.15 -0.04 -0.11 -0.02 0.00 0.02 19 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1730.5116 2705.8928 2723.9860 Red. masses -- 9.6260 1.0960 1.0956 Frc consts -- 16.9841 4.7279 4.7897 IR Inten -- 45.3797 38.0733 47.6342 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.11 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.03 0.26 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.29 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 -0.01 0.00 0.00 0.00 0.47 0.47 -0.42 8 1 0.00 0.26 0.08 0.00 0.00 0.00 0.02 0.02 -0.01 9 1 0.05 0.18 0.03 0.00 0.00 0.00 0.01 -0.07 -0.03 10 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.03 -0.08 0.02 11 6 0.01 0.02 0.00 0.04 -0.04 -0.07 0.00 0.00 0.00 12 1 -0.09 0.12 0.10 0.00 -0.04 -0.01 0.00 -0.01 0.00 13 1 -0.06 0.23 0.11 -0.01 0.00 0.01 -0.01 0.00 0.00 14 1 -0.01 0.02 0.01 0.02 0.52 0.27 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.14 0.56 0.18 18 1 0.02 0.00 0.02 -0.51 -0.04 0.62 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2745.2153 2748.1479 2756.9712 Red. masses -- 1.0702 1.0697 1.0557 Frc consts -- 4.7520 4.7599 4.7280 IR Inten -- 56.0643 45.0252 77.1357 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 2 6 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.00 0.00 6 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 7 1 0.02 0.02 -0.02 -0.02 -0.02 0.02 -0.05 -0.06 0.05 8 1 -0.37 -0.37 0.14 0.43 0.43 -0.16 -0.03 -0.03 0.01 9 1 -0.05 0.35 0.14 0.04 -0.32 -0.12 0.04 -0.25 -0.10 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 12 1 -0.06 0.60 0.23 -0.06 0.63 0.24 0.00 -0.02 -0.01 13 1 0.29 -0.06 -0.22 0.07 -0.02 -0.06 0.25 -0.05 -0.18 14 1 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.63 0.35 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.07 0.02 18 1 -0.03 0.00 0.03 -0.05 0.00 0.06 0.33 -0.01 -0.42 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2757.8800 2766.7322 2781.6335 Red. masses -- 1.0701 1.0776 1.0520 Frc consts -- 4.7952 4.8600 4.7960 IR Inten -- 191.5168 176.6909 160.3291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 0.01 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 6 6 0.02 -0.01 -0.02 -0.05 0.01 0.04 0.00 0.00 0.00 7 1 0.04 0.04 -0.03 0.06 0.07 -0.05 -0.34 -0.39 0.30 8 1 0.27 0.27 -0.10 0.25 0.25 -0.09 0.05 0.05 -0.02 9 1 -0.10 0.68 0.27 -0.04 0.28 0.11 -0.02 0.11 0.04 10 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.03 -0.04 11 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.01 0.10 0.04 0.03 -0.30 -0.11 0.00 -0.04 -0.02 13 1 -0.28 0.06 0.21 0.62 -0.14 -0.46 0.05 -0.01 -0.04 14 1 0.00 0.27 0.15 0.00 -0.11 -0.06 0.00 -0.08 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.02 -0.11 -0.03 -0.14 0.74 0.20 18 1 0.14 0.00 -0.18 -0.06 0.00 0.07 -0.04 0.00 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1092.891932242.101792593.12759 X 0.99945 0.01477 -0.02965 Y -0.01355 0.99907 0.04105 Z 0.03023 -0.04062 0.99872 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07925 0.03863 0.03340 Rotational constants (GHZ): 1.65134 0.80493 0.69597 1 imaginary frequencies ignored. Zero-point vibrational energy 346368.4 (Joules/Mol) 82.78404 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.88 120.16 180.24 247.78 298.28 (Kelvin) 356.05 412.40 439.60 509.23 606.84 632.05 649.05 713.51 804.99 1006.34 1031.07 1099.52 1169.98 1183.89 1210.31 1266.10 1288.95 1364.69 1380.86 1384.10 1416.27 1465.21 1543.97 1594.64 1680.96 1704.51 1718.87 1833.02 1886.47 1899.69 1960.02 1989.14 2090.03 2234.31 2353.12 2372.50 2489.82 3893.17 3919.20 3949.75 3953.97 3966.66 3967.97 3980.71 4002.15 Zero-point correction= 0.131925 (Hartree/Particle) Thermal correction to Energy= 0.142114 Thermal correction to Enthalpy= 0.143058 Thermal correction to Gibbs Free Energy= 0.095934 Sum of electronic and zero-point Energies= 0.127335 Sum of electronic and thermal Energies= 0.137525 Sum of electronic and thermal Enthalpies= 0.138469 Sum of electronic and thermal Free Energies= 0.091344 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.178 38.181 99.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.231 Vibrational 87.400 32.220 27.686 Vibration 1 0.597 1.971 4.271 Vibration 2 0.600 1.961 3.806 Vibration 3 0.610 1.928 3.017 Vibration 4 0.626 1.877 2.411 Vibration 5 0.641 1.829 2.067 Vibration 6 0.661 1.767 1.749 Vibration 7 0.684 1.699 1.494 Vibration 8 0.696 1.663 1.386 Vibration 9 0.730 1.567 1.149 Vibration 10 0.784 1.423 0.886 Vibration 11 0.799 1.384 0.829 Vibration 12 0.810 1.358 0.792 Vibration 13 0.851 1.259 0.668 Vibration 14 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.747602D-44 -44.126329 -101.604628 Total V=0 0.358694D+17 16.554724 38.118661 Vib (Bot) 0.967792D-58 -58.014218 -133.582674 Vib (Bot) 1 0.312926D+01 0.495442 1.140797 Vib (Bot) 2 0.246447D+01 0.391723 0.901977 Vib (Bot) 3 0.162925D+01 0.211988 0.488121 Vib (Bot) 4 0.116933D+01 0.067937 0.156431 Vib (Bot) 5 0.959079D+00 -0.018146 -0.041782 Vib (Bot) 6 0.789617D+00 -0.102583 -0.236207 Vib (Bot) 7 0.668383D+00 -0.174974 -0.402893 Vib (Bot) 8 0.620481D+00 -0.207271 -0.477260 Vib (Bot) 9 0.519944D+00 -0.284043 -0.654034 Vib (Bot) 10 0.415741D+00 -0.381177 -0.877694 Vib (Bot) 11 0.393742D+00 -0.404789 -0.932060 Vib (Bot) 12 0.379801D+00 -0.420443 -0.968107 Vib (Bot) 13 0.332616D+00 -0.478056 -1.100766 Vib (Bot) 14 0.277928D+00 -0.556068 -1.280395 Vib (V=0) 0.464339D+03 2.666835 6.140615 Vib (V=0) 1 0.366895D+01 0.564542 1.299907 Vib (V=0) 2 0.301468D+01 0.479241 1.103493 Vib (V=0) 3 0.220425D+01 0.343261 0.790387 Vib (V=0) 4 0.177174D+01 0.248401 0.571964 Vib (V=0) 5 0.158159D+01 0.199093 0.458429 Vib (V=0) 6 0.143461D+01 0.156734 0.360893 Vib (V=0) 7 0.133471D+01 0.125386 0.288712 Vib (V=0) 8 0.129687D+01 0.112895 0.259951 Vib (V=0) 9 0.122135D+01 0.086839 0.199954 Vib (V=0) 10 0.115026D+01 0.060797 0.139990 Vib (V=0) 11 0.113642D+01 0.055539 0.127884 Vib (V=0) 12 0.112789D+01 0.052268 0.120351 Vib (V=0) 13 0.110053D+01 0.041601 0.095790 Vib (V=0) 14 0.107205D+01 0.030216 0.069575 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902349D+06 5.955375 13.712757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016353 0.000006641 0.000005691 2 6 0.000016895 0.000012284 -0.000010113 3 6 -0.000006327 0.000008026 0.000002017 4 6 0.000012774 -0.000009367 -0.000000473 5 6 0.000001074 -0.000002183 0.000004681 6 6 -0.000007540 -0.000015769 0.000006491 7 1 -0.000005220 -0.000000065 0.000010403 8 1 -0.000009326 -0.000002046 0.000008175 9 1 0.000009247 -0.000002305 -0.000006263 10 6 -0.004193936 0.002656044 -0.006254145 11 6 -0.000448329 -0.000232423 -0.000529766 12 1 0.000011190 0.000000301 -0.000002838 13 1 -0.000008789 0.000005464 -0.000000927 14 1 -0.000024431 -0.000005151 0.000027130 15 16 0.004230720 -0.002665422 0.006259231 16 8 0.000490667 0.000225834 0.000477339 17 1 -0.000005486 0.000011172 0.000002146 18 1 -0.000037653 0.000014708 0.000007543 19 8 -0.000009175 -0.000005743 -0.000006323 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259231 RMS 0.001504382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007697101 RMS 0.000845938 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 --- 0.00598 0.00744 0.00888 0.01110 0.01721 Eigenvalues --- 0.01977 0.02233 0.02295 0.02594 0.02675 Eigenvalues --- 0.03038 0.03057 0.04044 0.04222 0.04561 Eigenvalues --- 0.06458 0.07358 0.08625 0.08986 0.10117 Eigenvalues --- 0.10289 0.10795 0.10944 0.11163 0.11241 Eigenvalues --- 0.14559 0.14831 0.15044 0.16512 0.19480 Eigenvalues --- 0.25568 0.26211 0.26276 0.26782 0.27162 Eigenvalues --- 0.27475 0.27865 0.28071 0.28549 0.35033 Eigenvalues --- 0.40652 0.41945 0.44432 0.46646 0.52102 Eigenvalues --- 0.63684 0.66033 0.67942 0.715811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 58.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041381 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56089 -0.00002 0.00000 -0.00004 -0.00004 2.56085 R2 2.73303 0.00001 0.00000 -0.00005 -0.00005 2.73299 R3 2.05971 -0.00001 0.00000 -0.00002 -0.00002 2.05969 R4 2.75939 -0.00001 0.00000 0.00001 0.00001 2.75940 R5 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R6 2.74864 -0.00013 0.00000 0.00002 0.00002 2.74867 R7 2.59656 0.00002 0.00000 -0.00002 -0.00002 2.59654 R8 2.74856 -0.00002 0.00000 0.00000 0.00000 2.74856 R9 2.60700 -0.00012 0.00000 -0.00005 -0.00005 2.60696 R10 2.56213 0.00000 0.00000 -0.00001 -0.00001 2.56212 R11 2.06028 0.00000 0.00000 0.00001 0.00001 2.06028 R12 2.05469 -0.00001 0.00000 -0.00001 -0.00001 2.05468 R13 2.04116 0.00001 0.00000 0.00004 0.00004 2.04121 R14 4.60765 -0.00770 0.00000 0.00000 0.00000 4.60765 R15 2.04099 -0.00001 0.00000 -0.00004 -0.00004 2.04095 R16 2.04980 -0.00001 0.00000 -0.00006 -0.00006 2.04974 R17 3.70394 -0.00097 0.00000 0.00000 0.00000 3.70394 R18 2.05274 0.00003 0.00000 0.00014 0.00014 2.05288 R19 2.75629 0.00001 0.00000 -0.00008 -0.00008 2.75621 R20 2.68844 0.00001 0.00000 -0.00002 -0.00002 2.68842 A1 2.10830 0.00001 0.00000 0.00001 0.00001 2.10831 A2 2.12008 -0.00001 0.00000 -0.00008 -0.00008 2.11999 A3 2.05480 0.00000 0.00000 0.00008 0.00008 2.05487 A4 2.12140 -0.00004 0.00000 0.00002 0.00002 2.12142 A5 2.11840 0.00001 0.00000 -0.00010 -0.00010 2.11830 A6 2.04337 0.00003 0.00000 0.00008 0.00008 2.04345 A7 2.05087 0.00002 0.00000 -0.00003 -0.00003 2.05084 A8 2.10183 0.00013 0.00000 -0.00005 -0.00005 2.10178 A9 2.12416 -0.00016 0.00000 0.00009 0.00009 2.12425 A10 2.06603 0.00005 0.00000 0.00001 0.00001 2.06605 A11 2.10599 -0.00033 0.00000 0.00001 0.00001 2.10601 A12 2.10313 0.00027 0.00000 -0.00003 -0.00003 2.10310 A13 2.12260 -0.00005 0.00000 -0.00001 -0.00001 2.12259 A14 2.04480 0.00004 0.00000 0.00009 0.00009 2.04489 A15 2.11570 0.00002 0.00000 -0.00008 -0.00008 2.11562 A16 2.09645 0.00000 0.00000 0.00001 0.00001 2.09646 A17 2.05996 0.00001 0.00000 0.00007 0.00007 2.06003 A18 2.12676 -0.00001 0.00000 -0.00008 -0.00008 2.12668 A19 2.15210 0.00000 0.00000 -0.00001 -0.00001 2.15209 A20 2.12217 0.00001 0.00000 0.00010 0.00010 2.12226 A21 1.96667 -0.00001 0.00000 -0.00008 -0.00008 1.96659 A22 2.12381 0.00007 0.00000 0.00031 0.00031 2.12412 A23 1.74606 -0.00060 0.00000 0.00013 0.00013 1.74620 A24 2.14929 0.00002 0.00000 0.00019 0.00019 2.14948 A25 1.69672 0.00049 0.00000 0.00021 0.00021 1.69693 A26 1.98541 -0.00005 0.00000 -0.00050 -0.00050 1.98491 A27 1.46665 -0.00002 0.00000 -0.00042 -0.00042 1.46623 A28 2.29015 0.00002 0.00000 0.00027 0.00027 2.29043 A29 2.15391 -0.00081 0.00000 -0.00010 -0.00010 2.15381 D1 -0.01550 -0.00003 0.00000 -0.00006 -0.00006 -0.01556 D2 3.13048 -0.00006 0.00000 -0.00004 -0.00004 3.13045 D3 3.13145 0.00001 0.00000 -0.00012 -0.00012 3.13133 D4 -0.00575 -0.00002 0.00000 -0.00009 -0.00009 -0.00585 D5 0.00298 0.00003 0.00000 -0.00002 -0.00002 0.00296 D6 -3.13208 0.00003 0.00000 0.00003 0.00003 -3.13205 D7 3.13941 -0.00001 0.00000 0.00004 0.00004 3.13944 D8 0.00435 0.00000 0.00000 0.00008 0.00008 0.00444 D9 -0.00145 -0.00002 0.00000 0.00028 0.00028 -0.00117 D10 3.02151 -0.00013 0.00000 0.00035 0.00035 3.02186 D11 3.13594 0.00001 0.00000 0.00025 0.00025 3.13619 D12 -0.12429 -0.00010 0.00000 0.00032 0.00032 -0.12396 D13 0.02949 0.00007 0.00000 -0.00040 -0.00040 0.02909 D14 3.03593 0.00001 0.00000 -0.00044 -0.00044 3.03550 D15 -2.99186 0.00016 0.00000 -0.00046 -0.00046 -2.99232 D16 0.01459 0.00010 0.00000 -0.00050 -0.00050 0.01409 D17 2.81875 0.00005 0.00000 -0.00006 -0.00006 2.81869 D18 0.00810 0.00005 0.00000 -0.00007 -0.00007 0.00802 D19 -0.44655 -0.00005 0.00000 0.00001 0.00001 -0.44654 D20 3.02598 -0.00005 0.00000 -0.00001 -0.00001 3.02597 D21 -0.04295 -0.00008 0.00000 0.00034 0.00034 -0.04261 D22 3.11232 -0.00005 0.00000 0.00031 0.00031 3.11263 D23 -3.04963 0.00003 0.00000 0.00037 0.00037 -3.04926 D24 0.10564 0.00006 0.00000 0.00034 0.00034 0.10598 D25 -2.91450 0.00024 0.00000 -0.00019 -0.00019 -2.91469 D26 -1.08152 0.00045 0.00000 0.00027 0.00027 -1.08125 D27 0.47882 0.00004 0.00000 -0.00012 -0.00012 0.47871 D28 0.08907 0.00017 0.00000 -0.00023 -0.00023 0.08885 D29 1.92205 0.00037 0.00000 0.00023 0.00023 1.92228 D30 -2.80079 -0.00004 0.00000 -0.00015 -0.00015 -2.80094 D31 0.02679 0.00003 0.00000 -0.00012 -0.00012 0.02667 D32 -3.12160 0.00002 0.00000 -0.00017 -0.00017 -3.12177 D33 -3.12903 0.00000 0.00000 -0.00009 -0.00009 -3.12913 D34 0.00576 0.00000 0.00000 -0.00014 -0.00014 0.00562 D35 0.69657 0.00004 0.00000 0.00024 0.00024 0.69681 D36 2.86187 0.00010 0.00000 0.00067 0.00067 2.86254 D37 -1.44442 0.00002 0.00000 0.00011 0.00011 -1.44430 D38 -1.74888 -0.00002 0.00000 -0.00089 -0.00089 -1.74977 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:30:15 2017.