Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10344. 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\at3815PM6minDApdtendo .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.67692 -1.13927 0.39818 C -6.382 -0.8771 0.77105 C -5.75197 0.33833 0.38646 C -6.48015 1.27785 -0.3883 C -7.81975 0.98063 -0.76032 C -8.40324 -0.20142 -0.37514 H -3.7984 -0.15559 0.38133 H -8.16645 -2.07875 0.69436 H -5.8099 -1.59992 1.37185 C -4.56509 0.40419 0.49154 C -5.90637 2.33433 -0.8938 H -8.37567 1.71566 -1.36128 H -9.43943 -0.43457 -0.66123 H -6.45241 3.29259 -0.39538 S -3.6005 1.99831 0.94342 O -4.7518 2.89764 -0.21259 H -4.36645 0.59619 1.82669 H -5.88442 2.54098 -1.84074 O -4.98366 2.61673 0.80313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.1933 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.3042 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 0.9557 estimate D2E/DX2 ! ! R14 R(10,15) 1.9172 estimate D2E/DX2 ! ! R15 R(10,17) 1.3634 estimate D2E/DX2 ! ! R16 R(11,14) 1.2103 estimate D2E/DX2 ! ! R17 R(11,16) 1.4541 estimate D2E/DX2 ! ! R18 R(11,18) 0.9695 estimate D2E/DX2 ! ! R19 R(15,16) 1.863 estimate D2E/DX2 ! ! R20 R(15,19) 1.5216 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.646 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.4643 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.4836 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.847 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 139.0625 estimate D2E/DX2 ! ! A20 A(3,10,15) 124.5435 estimate D2E/DX2 ! ! A21 A(3,10,17) 103.8224 estimate D2E/DX2 ! ! A22 A(7,10,15) 96.3487 estimate D2E/DX2 ! ! A23 A(7,10,17) 94.5043 estimate D2E/DX2 ! ! A24 A(15,10,17) 65.09 estimate D2E/DX2 ! ! A25 A(4,11,14) 106.4553 estimate D2E/DX2 ! ! A26 A(4,11,16) 118.7877 estimate D2E/DX2 ! ! A27 A(4,11,18) 124.1405 estimate D2E/DX2 ! ! A28 A(14,11,16) 81.87 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.1037 estimate D2E/DX2 ! ! A30 A(16,11,18) 110.9179 estimate D2E/DX2 ! ! A31 A(10,15,16) 86.8018 estimate D2E/DX2 ! ! A32 A(10,15,19) 81.8864 estimate D2E/DX2 ! ! A33 A(16,15,19) 35.395 estimate D2E/DX2 ! ! A34 A(11,16,15) 126.4683 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -164.9632 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 15.0233 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -172.1434 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 164.3775 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -7.7563 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 36.8368 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -146.2554 estimate D2E/DX2 ! ! D19 D(2,3,10,17) -77.1852 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -127.7675 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 49.1403 estimate D2E/DX2 ! ! D22 D(4,3,10,17) 118.2105 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 172.3387 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -7.6451 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -117.9242 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -28.2656 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 121.5934 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 69.9142 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 159.5728 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -50.5682 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -42.0168 estimate D2E/DX2 ! ! D38 D(3,10,15,19) -6.7765 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 135.9452 estimate D2E/DX2 ! ! D40 D(7,10,15,19) 171.1854 estimate D2E/DX2 ! ! D41 D(17,10,15,16) -132.0231 estimate D2E/DX2 ! ! D42 D(17,10,15,19) -96.7828 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 23.5875 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 127.9467 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -129.9944 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 5.7889 estimate D2E/DX2 ! ! D47 D(19,15,16,11) -74.6901 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.676918 -1.139270 0.398182 2 6 0 -6.381998 -0.877101 0.771050 3 6 0 -5.751974 0.338331 0.386457 4 6 0 -6.480145 1.277854 -0.388300 5 6 0 -7.819752 0.980633 -0.760321 6 6 0 -8.403238 -0.201418 -0.375139 7 1 0 -3.798399 -0.155591 0.381330 8 1 0 -8.166450 -2.078752 0.694360 9 1 0 -5.809897 -1.599922 1.371849 10 6 0 -4.565095 0.404191 0.491543 11 6 0 -5.906367 2.334327 -0.893796 12 1 0 -8.375674 1.715655 -1.361280 13 1 0 -9.439428 -0.434566 -0.661231 14 1 0 -6.452410 3.292592 -0.395382 15 16 0 -3.600503 1.998306 0.943425 16 8 0 -4.751801 2.897640 -0.212587 17 1 0 -4.366449 0.596194 1.826688 18 1 0 -5.884416 2.540984 -1.840744 19 8 0 -4.983663 2.616733 0.803133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.474829 2.240752 1.193341 2.281409 3.534436 11 C 4.107302 3.648452 2.376318 1.304179 2.347625 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 5.172894 4.004296 2.773906 3.253441 4.662667 16 O 5.022548 4.227736 2.812341 2.375238 3.658860 17 H 4.001459 2.710610 2.015053 3.136646 4.331941 18 H 4.665847 4.330400 3.135227 2.014941 2.710634 19 O 4.639522 3.763408 2.440294 2.334859 3.628307 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 3.981111 0.955681 4.379030 2.518123 0.000000 11 C 3.596299 3.502737 5.206293 4.541010 2.728296 12 H 2.156015 5.243062 4.320528 5.004624 4.435471 13 H 1.099953 5.743341 2.482226 4.320297 5.078536 14 H 4.001780 4.420070 5.742543 5.241433 3.562506 15 S 5.444598 2.234812 6.126361 4.244079 1.917247 16 O 4.792032 3.253296 6.103021 4.884473 2.597681 17 H 4.666893 1.725376 4.783044 2.667085 1.363429 18 H 4.001653 4.069471 5.742508 5.241509 3.427252 19 O 4.585170 3.044429 5.673583 4.334315 2.273242 11 12 13 14 15 11 C 0.000000 12 H 2.588199 0.000000 13 H 4.494817 2.499019 0.000000 14 H 1.210310 2.668076 4.783791 0.000000 15 S 2.967373 5.309784 6.525858 3.406017 0.000000 16 O 1.454094 3.981085 5.768772 1.755412 1.862969 17 H 3.576799 5.243112 5.743459 4.069323 1.825581 18 H 0.969484 2.667850 4.783646 1.725283 3.641751 19 O 1.952102 4.123392 5.595411 2.012570 1.521600 16 17 18 19 16 O 0.000000 17 H 3.098999 0.000000 18 H 2.015171 4.420011 0.000000 19 O 1.079053 2.347594 2.794133 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 2.831969 -0.913685 -0.143339 2 6 0 1.589219 -1.482327 -0.013715 3 6 0 0.433045 -0.666435 0.126632 4 6 0 0.580754 0.744718 0.130586 5 6 0 1.879547 1.306768 -0.005512 6 6 0 2.978961 0.494686 -0.139209 7 1 0 -0.842678 -1.869781 1.119067 8 1 0 3.727845 -1.542651 -0.251960 9 1 0 1.465386 -2.575667 -0.015795 10 6 0 -0.570484 -1.188747 0.506345 11 6 0 -0.420520 1.533587 0.406301 12 1 0 1.983353 2.402059 -0.001033 13 1 0 3.985230 0.926184 -0.244695 14 1 0 -0.612641 2.202592 -0.583836 15 16 0 -2.335121 -0.686977 -0.050537 16 8 0 -1.770479 1.080992 0.111072 17 1 0 -1.033255 -1.844918 -0.595572 18 1 0 -0.422122 2.177884 1.130717 19 8 0 -1.567537 0.437074 -0.730676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4734591 0.8315432 0.6513931 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 359.9231781275 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) = 0.494015067092 A.U. after 29 cycles NFock= 28 Conv=0.97D-08 -V/T= 1.0141 ********************************************************************** 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 -- -1.43924 -1.20278 -1.16152 -1.06089 -1.03587 Alpha occ. eigenvalues -- -0.98107 -0.89987 -0.86494 -0.79665 -0.74432 Alpha occ. eigenvalues -- -0.71671 -0.68022 -0.64419 -0.62304 -0.57972 Alpha occ. eigenvalues -- -0.57026 -0.53998 -0.52154 -0.51561 -0.49759 Alpha occ. eigenvalues -- -0.46505 -0.45132 -0.43478 -0.42150 -0.37341 Alpha occ. eigenvalues -- -0.35791 -0.34448 -0.30817 -0.28867 Alpha virt. eigenvalues -- -0.03253 -0.00301 0.01676 0.01821 0.04911 Alpha virt. eigenvalues -- 0.08843 0.10132 0.11238 0.13801 0.14433 Alpha virt. eigenvalues -- 0.15279 0.15653 0.16284 0.16601 0.17016 Alpha virt. eigenvalues -- 0.17435 0.18478 0.18714 0.20159 0.20336 Alpha virt. eigenvalues -- 0.21060 0.21798 0.22629 0.22960 0.23456 Alpha virt. eigenvalues -- 0.23683 0.24460 0.24844 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201116 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.908782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.031971 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164255 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 0.830441 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852867 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.446552 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.202398 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855722 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 0.854823 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.813892 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.815974 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.154776 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.722765 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845512 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 6.160909 Mulliken charges: 1 1 C -0.124348 2 C -0.201116 3 C 0.091218 4 C -0.031971 5 C -0.154636 6 C -0.164255 7 H 0.169559 8 H 0.141742 9 H 0.147133 10 C -0.446552 11 C -0.202398 12 H 0.144278 13 H 0.145177 14 H 0.186108 15 S 0.184026 16 O -0.154776 17 H 0.277235 18 H 0.154488 19 O -0.160909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017393 2 C -0.053983 3 C 0.091218 4 C -0.031971 5 C -0.010358 6 C -0.019078 10 C 0.000241 11 C 0.138198 15 S 0.184026 16 O -0.154776 19 O -0.160909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0632 Y= -1.2148 Z= -0.4425 Tot= 1.2944 N-N= 3.599231781275D+02 E-N=-6.446594648969D+02 KE=-3.515628035301D+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 -0.016799297 -0.003388127 -0.002841823 2 6 -0.009792737 -0.013321257 0.013751442 3 6 -0.382517142 -0.038243481 -0.073456905 4 6 -0.102300008 -0.177893849 0.052060952 5 6 -0.002174180 0.009963766 0.000325909 6 6 -0.009382921 -0.014842748 0.005654351 7 1 0.054712850 -0.065841372 -0.029738717 8 1 0.002559006 0.004519154 -0.001977913 9 1 -0.004005251 0.002150066 -0.003735722 10 6 0.399745372 0.050937093 0.146819055 11 6 -0.001066673 0.193066208 -0.059200038 12 1 0.001794645 -0.004780001 0.002314631 13 1 0.005637517 0.000979879 0.001107882 14 1 -0.027901493 -0.006223587 -0.025143082 15 16 0.177146334 -0.096864806 0.065745319 16 8 0.050439935 0.145773681 -0.410750060 17 1 -0.008843313 -0.028774116 -0.022211445 18 1 0.010909622 0.010043340 -0.075990193 19 8 -0.138162265 0.032740158 0.417266357 ------------------------------------------------------------------- Cartesian Forces: Max 0.417266357 RMS 0.123756299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.431152242 RMS 0.095988627 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00698 0.01976 0.01994 0.02123 0.02130 Eigenvalues --- 0.02159 0.02180 0.02293 0.02445 0.03075 Eigenvalues --- 0.03473 0.04326 0.05050 0.06305 0.07177 Eigenvalues --- 0.08302 0.08802 0.11390 0.12018 0.14863 Eigenvalues --- 0.15752 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18131 0.21109 0.21550 0.22000 Eigenvalues --- 0.22497 0.22522 0.23493 0.23928 0.24201 Eigenvalues --- 0.33645 0.33659 0.33683 0.33687 0.36334 Eigenvalues --- 0.38416 0.39874 0.41953 0.42678 0.48477 Eigenvalues --- 0.49789 0.53483 0.56413 0.63470 0.69946 Eigenvalues --- 1.03334 RFO step: Lambda=-8.36971968D-01 EMin= 6.97945358D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.06715979 RMS(Int)= 0.00445266 Iteration 2 RMS(Cart)= 0.00467763 RMS(Int)= 0.00126918 Iteration 3 RMS(Cart)= 0.00003767 RMS(Int)= 0.00126895 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00126895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00989 0.00000 0.00313 0.00314 2.59736 R2 2.67590 -0.00667 0.00000 -0.00337 -0.00336 2.67255 R3 2.07869 -0.00553 0.00000 -0.00218 -0.00218 2.07651 R4 2.68721 0.02437 0.00000 0.00961 0.00960 2.69681 R5 2.07933 -0.00553 0.00000 -0.00219 -0.00219 2.07714 R6 2.68127 0.08126 0.00000 0.03308 0.03229 2.71356 R7 2.25509 0.43115 0.00000 0.10639 0.10583 2.36091 R8 2.68666 0.00777 0.00000 0.00314 0.00314 2.68980 R9 2.46454 0.27972 0.00000 0.08584 0.08548 2.55002 R10 2.59524 0.01332 0.00000 0.00400 0.00400 2.59924 R11 2.07909 -0.00536 0.00000 -0.00212 -0.00212 2.07697 R12 2.07861 -0.00581 0.00000 -0.00229 -0.00229 2.07632 R13 1.80597 0.08589 0.00000 0.02841 0.02841 1.83439 R14 3.62307 0.04828 0.00000 0.02295 0.02364 3.64671 R15 2.57651 -0.02709 0.00000 -0.01263 -0.01263 2.56388 R16 2.28715 -0.00269 0.00000 -0.00116 -0.00116 2.28599 R17 2.74784 0.10740 0.00000 0.03860 0.03849 2.78633 R18 1.83206 0.07661 0.00000 0.02588 0.02588 1.85794 R19 3.52050 0.36166 0.00000 0.15600 0.15659 3.67709 R20 2.87541 0.10043 0.00000 0.03029 0.03029 2.90570 A1 2.10096 0.00453 0.00000 0.00155 0.00148 2.10245 A2 2.10570 -0.00217 0.00000 -0.00073 -0.00070 2.10500 A3 2.07652 -0.00236 0.00000 -0.00082 -0.00079 2.07574 A4 2.10330 0.00519 0.00000 0.00371 0.00363 2.10693 A5 2.10981 -0.00446 0.00000 -0.00272 -0.00268 2.10712 A6 2.07008 -0.00073 0.00000 -0.00099 -0.00095 2.06913 A7 2.07862 -0.01115 0.00000 -0.00623 -0.00613 2.07249 A8 2.05331 0.05060 0.00000 0.01546 0.01581 2.06912 A9 2.11995 -0.04524 0.00000 -0.01219 -0.01272 2.10723 A10 2.08061 -0.01681 0.00000 -0.00675 -0.00659 2.07402 A11 2.12029 0.02874 0.00000 0.01460 0.01420 2.13449 A12 2.07427 -0.01496 0.00000 -0.00947 -0.00928 2.06499 A13 2.10235 0.01105 0.00000 0.00544 0.00535 2.10770 A14 2.07073 -0.00401 0.00000 -0.00202 -0.00197 2.06876 A15 2.11010 -0.00704 0.00000 -0.00342 -0.00338 2.10672 A16 2.10053 0.00719 0.00000 0.00229 0.00222 2.10275 A17 2.07699 -0.00363 0.00000 -0.00116 -0.00113 2.07586 A18 2.10566 -0.00356 0.00000 -0.00113 -0.00110 2.10457 A19 2.42710 -0.01791 0.00000 -0.01079 -0.01141 2.41569 A20 2.17369 -0.02645 0.00000 -0.00739 -0.00620 2.16750 A21 1.81204 0.04127 0.00000 0.02041 0.02090 1.83294 A22 1.68160 0.04369 0.00000 0.01787 0.01727 1.69887 A23 1.64941 -0.01757 0.00000 -0.00875 -0.00875 1.64066 A24 1.13603 -0.01429 0.00000 -0.00632 -0.00638 1.12965 A25 1.85800 0.01427 0.00000 0.00826 0.00753 1.86552 A26 2.07324 -0.00920 0.00000 -0.00584 -0.00617 2.06706 A27 2.16666 -0.01264 0.00000 -0.00622 -0.00566 2.16100 A28 1.42890 0.02592 0.00000 0.01297 0.01333 1.44223 A29 1.81695 -0.00903 0.00000 -0.00460 -0.00454 1.81241 A30 1.93588 0.00879 0.00000 0.00491 0.00471 1.94060 A31 1.51498 0.01650 0.00000 0.00035 -0.00222 1.51276 A32 1.42919 0.08704 0.00000 0.03835 0.04765 1.47684 A33 0.61776 0.38134 0.00000 0.19074 0.19199 0.80975 A34 2.20729 -0.02097 0.00000 -0.01538 -0.01386 2.19343 D1 -0.00019 0.00912 0.00000 0.00442 0.00445 0.00426 D2 -3.14154 0.00426 0.00000 0.00176 0.00176 -3.13979 D3 3.14151 0.00549 0.00000 0.00275 0.00279 -3.13888 D4 0.00016 0.00063 0.00000 0.00008 0.00010 0.00026 D5 -0.00005 0.00421 0.00000 0.00222 0.00227 0.00222 D6 -3.14148 -0.00418 0.00000 -0.00208 -0.00204 3.13966 D7 3.14144 0.00779 0.00000 0.00386 0.00390 -3.13785 D8 0.00001 -0.00061 0.00000 -0.00044 -0.00041 -0.00041 D9 0.00030 -0.01833 0.00000 -0.00908 -0.00921 -0.00891 D10 -2.87915 0.01223 0.00000 0.00491 0.00498 -2.87417 D11 -3.14153 -0.01358 0.00000 -0.00648 -0.00657 3.13508 D12 0.26221 0.01698 0.00000 0.00751 0.00762 0.26983 D13 -0.00017 0.01437 0.00000 0.00719 0.00737 0.00720 D14 -3.00447 0.04141 0.00000 0.02176 0.02178 -2.98268 D15 2.86893 -0.00231 0.00000 -0.00303 -0.00269 2.86624 D16 -0.13537 0.02473 0.00000 0.01154 0.01172 -0.12365 D17 0.64292 0.05566 0.00000 0.02738 0.02746 0.67039 D18 -2.55264 0.03402 0.00000 0.01738 0.01756 -2.53508 D19 -1.34714 0.04320 0.00000 0.02283 0.02297 -1.32416 D20 -2.22996 0.08111 0.00000 0.04064 0.04078 -2.18918 D21 0.85766 0.05947 0.00000 0.03064 0.03088 0.88854 D22 2.06316 0.06865 0.00000 0.03609 0.03629 2.09946 D23 -0.00007 -0.00140 0.00000 -0.00073 -0.00090 -0.00097 D24 -3.14138 0.00331 0.00000 0.00186 0.00172 -3.13966 D25 3.00788 -0.02424 0.00000 -0.01301 -0.01288 2.99500 D26 -0.13343 -0.01953 0.00000 -0.01041 -0.01025 -0.14368 D27 -2.05817 -0.04647 0.00000 -0.02450 -0.02405 -2.08221 D28 -0.49333 -0.01082 0.00000 -0.00640 -0.00609 -0.49941 D29 2.12220 -0.03800 0.00000 -0.02129 -0.02062 2.10159 D30 1.22023 -0.01937 0.00000 -0.01018 -0.00990 1.21033 D31 2.78507 0.01628 0.00000 0.00792 0.00806 2.79313 D32 -0.88258 -0.01090 0.00000 -0.00697 -0.00647 -0.88905 D33 0.00018 -0.00802 0.00000 -0.00404 -0.00400 -0.00382 D34 -3.14158 0.00051 0.00000 0.00034 0.00038 -3.14119 D35 3.14149 -0.01285 0.00000 -0.00669 -0.00668 3.13480 D36 -0.00027 -0.00432 0.00000 -0.00232 -0.00230 -0.00257 D37 -0.73333 -0.09879 0.00000 -0.04910 -0.04821 -0.78154 D38 -0.11827 0.29485 0.00000 0.14857 0.14820 0.02993 D39 2.37269 -0.11395 0.00000 -0.05619 -0.05538 2.31731 D40 2.98775 0.27968 0.00000 0.14148 0.14104 3.12879 D41 -2.30424 -0.15487 0.00000 -0.07471 -0.07381 -2.37805 D42 -1.68918 0.23876 0.00000 0.12296 0.12261 -1.56657 D43 0.41168 -0.05758 0.00000 -0.03334 -0.03152 0.38016 D44 2.23309 -0.02748 0.00000 -0.01698 -0.01592 2.21717 D45 -2.26883 -0.02839 0.00000 -0.01756 -0.01620 -2.28504 D46 0.10103 0.10506 0.00000 0.04874 0.04684 0.14788 D47 -1.30359 -0.09105 0.00000 -0.05154 -0.04481 -1.34840 Item Value Threshold Converged? Maximum Force 0.431152 0.000450 NO RMS Force 0.095989 0.000300 NO Maximum Displacement 0.545726 0.001800 NO RMS Displacement 0.068194 0.001200 NO Predicted change in Energy=-3.694658D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.701175 -1.147358 0.402719 2 6 0 -6.403715 -0.889247 0.775717 3 6 0 -5.763693 0.327677 0.393537 4 6 0 -6.497212 1.274530 -0.398544 5 6 0 -7.838027 0.969355 -0.766089 6 6 0 -8.424077 -0.211121 -0.372508 7 1 0 -3.744392 -0.160105 0.352732 8 1 0 -8.193062 -2.083860 0.700142 9 1 0 -5.837227 -1.614521 1.376761 10 6 0 -4.520752 0.405466 0.493029 11 6 0 -5.913374 2.358909 -0.950060 12 1 0 -8.394247 1.696760 -1.373950 13 1 0 -9.459179 -0.443856 -0.658216 14 1 0 -6.466143 3.329764 -0.486106 15 16 0 -3.569910 2.014788 0.972541 16 8 0 -4.738127 2.942033 -0.277159 17 1 0 -4.283474 0.564729 1.819340 18 1 0 -5.894791 2.538245 -1.916568 19 8 0 -4.971997 2.634634 1.091919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374463 0.000000 3 C 2.435087 1.427093 0.000000 4 C 2.820832 2.463647 1.435957 0.000000 5 C 2.421842 2.808704 2.461574 1.423379 0.000000 6 C 1.414251 2.420772 2.820421 2.433238 1.375458 7 H 4.078394 2.789725 2.077781 3.193839 4.391502 8 H 1.098840 2.152806 3.436764 3.919413 3.405584 9 H 2.154368 1.099175 2.178135 3.454548 3.907867 10 C 3.540411 2.302552 1.249341 2.335929 3.592724 11 C 4.161749 3.710695 2.439992 1.349413 2.380965 12 H 3.424312 3.907776 3.452276 2.174498 1.099087 13 H 2.170501 3.404466 3.918936 3.434171 2.153354 14 H 4.728629 4.404105 3.206202 2.057333 2.744446 15 S 5.233662 4.062341 2.827415 3.316165 4.725737 16 O 5.095587 4.308298 2.887295 2.426866 3.706736 17 H 4.076608 2.774638 2.068853 3.213014 4.413956 18 H 4.714423 4.388063 3.200060 2.065015 2.749761 19 O 4.714538 3.816744 2.537039 2.529356 3.799931 6 7 8 9 10 6 C 0.000000 7 H 4.735824 0.000000 8 H 2.170506 4.859238 0.000000 9 H 3.423634 2.746620 2.495606 0.000000 10 C 4.045403 0.970715 4.441340 2.567964 0.000000 11 C 3.638991 3.570319 5.259120 4.605219 2.799615 12 H 2.154945 5.296275 4.316876 5.006930 4.489656 13 H 1.098740 5.810449 2.477458 4.316262 5.141476 14 H 4.047749 4.504526 5.804890 5.320880 3.646199 15 S 5.506975 2.268207 6.184388 4.298373 1.929754 16 O 4.851567 3.317759 6.176673 4.970479 2.659814 17 H 4.748761 1.722478 4.853092 2.712776 1.356748 18 H 4.042329 4.129773 5.787320 5.300453 3.498984 19 O 4.707412 3.140696 5.726511 4.345696 2.351910 11 12 13 14 15 11 C 0.000000 12 H 2.602471 0.000000 13 H 4.529172 2.495715 0.000000 14 H 1.209696 2.678162 4.819553 0.000000 15 S 3.050678 5.374141 6.586941 3.499283 0.000000 16 O 1.474460 4.015080 5.822180 1.783265 1.945832 17 H 3.680385 5.327011 5.826100 4.210053 1.824532 18 H 0.983181 2.692548 4.814690 1.731810 3.745134 19 O 2.265367 4.321101 5.716194 2.281631 1.537631 16 17 18 19 16 O 0.000000 17 H 3.202123 0.000000 18 H 2.046601 4.521959 0.000000 19 O 1.422520 2.299503 3.148306 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 2.854044 -0.933975 -0.146813 2 6 0 1.607346 -1.492489 0.004700 3 6 0 0.451072 -0.667707 0.143829 4 6 0 0.615111 0.758813 0.133787 5 6 0 1.922885 1.298293 -0.023365 6 6 0 3.013083 0.471220 -0.162298 7 1 0 -0.878156 -1.846707 1.220995 8 1 0 3.742834 -1.570769 -0.256335 9 1 0 1.478877 -2.584037 0.019053 10 6 0 -0.605038 -1.186035 0.564332 11 6 0 -0.393118 1.602669 0.437592 12 1 0 2.042963 2.390789 -0.028491 13 1 0 4.021332 0.890841 -0.283054 14 1 0 -0.583858 2.288745 -0.540305 15 16 0 -2.371608 -0.673991 -0.019610 16 8 0 -1.776580 1.168973 0.169313 17 1 0 -1.094240 -1.889920 -0.487329 18 1 0 -0.360728 2.250283 1.176640 19 8 0 -1.625371 0.299764 -0.946562 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3332968 0.7992899 0.6334487 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 353.4403983676 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.010992 -0.001150 0.003288 Ang= 1.32 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) = 0.268035768533 A.U. after 22 cycles NFock= 21 Conv=0.89D-08 -V/T= 1.0077 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 -0.015768187 -0.001699354 -0.002962326 2 6 -0.000205004 -0.000918888 0.010869881 3 6 -0.260205133 -0.022641071 -0.066719404 4 6 -0.058541782 -0.131799454 0.041585256 5 6 0.004655885 0.012082269 0.001776924 6 6 -0.007670029 -0.013749708 0.005782248 7 1 0.041660453 -0.056534139 -0.031781971 8 1 0.002446985 0.003899836 -0.001733994 9 1 -0.003262394 0.002554227 -0.003678981 10 6 0.275068170 0.052540055 0.135667474 11 6 0.017640368 0.160867570 0.024468874 12 1 0.001573542 -0.004264341 0.002228386 13 1 0.004950648 0.001052847 0.000886650 14 1 -0.017852590 -0.013744525 -0.019793796 15 16 0.078011935 -0.042702140 0.000677471 16 8 -0.001076062 0.012405147 -0.073488901 17 1 -0.014617931 -0.032181554 -0.027252921 18 1 0.013226476 0.004071245 -0.063549885 19 8 -0.060035349 0.070761978 0.067019015 ------------------------------------------------------------------- Cartesian Forces: Max 0.275068170 RMS 0.067458314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.280775453 RMS 0.039541603 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.26D-01 DEPred=-3.69D-01 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.0454D-01 1.2437D+00 Trust test= 6.12D-01 RLast= 4.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00720 0.01978 0.01994 0.02129 0.02133 Eigenvalues --- 0.02159 0.02181 0.02294 0.02453 0.03087 Eigenvalues --- 0.03511 0.04381 0.05193 0.07229 0.08070 Eigenvalues --- 0.08931 0.10705 0.11986 0.14754 0.15605 Eigenvalues --- 0.15869 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17001 0.18231 0.20939 0.21984 0.22002 Eigenvalues --- 0.22497 0.23272 0.23922 0.24135 0.33615 Eigenvalues --- 0.33653 0.33673 0.33685 0.34703 0.36773 Eigenvalues --- 0.39863 0.41651 0.42525 0.46971 0.48507 Eigenvalues --- 0.49964 0.54239 0.57327 0.68935 0.81767 Eigenvalues --- 1.73784 RFO step: Lambda=-2.93015258D-01 EMin= 7.19501824D-03 Quartic linear search produced a step of 0.96211. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.805 Iteration 1 RMS(Cart)= 0.10524705 RMS(Int)= 0.02118271 Iteration 2 RMS(Cart)= 0.03430025 RMS(Int)= 0.00318924 Iteration 3 RMS(Cart)= 0.00064439 RMS(Int)= 0.00314935 Iteration 4 RMS(Cart)= 0.00000713 RMS(Int)= 0.00314935 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00314935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59736 0.00893 0.00302 0.01383 0.01689 2.61425 R2 2.67255 -0.00871 -0.00323 -0.01901 -0.02226 2.65029 R3 2.07651 -0.00489 -0.00210 -0.00983 -0.01193 2.06458 R4 2.69681 0.00903 0.00924 0.01349 0.02278 2.71960 R5 2.07714 -0.00538 -0.00210 -0.01103 -0.01313 2.06401 R6 2.71356 0.01080 0.03107 0.01040 0.03993 2.75349 R7 2.36091 0.28078 0.10182 0.25986 0.36112 2.72203 R8 2.68980 -0.00073 0.00302 -0.00351 -0.00053 2.68927 R9 2.55002 0.15825 0.08224 0.19064 0.27165 2.82167 R10 2.59924 0.00964 0.00385 0.01300 0.01680 2.61604 R11 2.07697 -0.00485 -0.00204 -0.00980 -0.01184 2.06513 R12 2.07632 -0.00512 -0.00221 -0.01028 -0.01249 2.06383 R13 1.83439 0.07085 0.02733 0.10499 0.13232 1.96671 R14 3.64671 0.02797 0.02274 0.07334 0.09736 3.74407 R15 2.56388 -0.03298 -0.01215 -0.09685 -0.10900 2.45488 R16 2.28599 -0.01046 -0.00112 -0.02897 -0.03009 2.25590 R17 2.78633 0.03200 0.03703 0.02216 0.05906 2.84538 R18 1.85794 0.06346 0.02490 0.09726 0.12216 1.98011 R19 3.67709 0.08852 0.15066 0.06919 0.22109 3.89818 R20 2.90570 0.08847 0.02915 0.11563 0.14477 3.05047 A1 2.10245 -0.00068 0.00143 -0.00341 -0.00211 2.10033 A2 2.10500 0.00024 -0.00067 0.00132 0.00071 2.10571 A3 2.07574 0.00044 -0.00076 0.00210 0.00140 2.07714 A4 2.10693 0.00350 0.00349 0.01514 0.01857 2.12550 A5 2.10712 -0.00278 -0.00258 -0.00998 -0.01254 2.09459 A6 2.06913 -0.00072 -0.00091 -0.00515 -0.00604 2.06310 A7 2.07249 -0.00520 -0.00590 -0.01897 -0.02476 2.04773 A8 2.06912 0.01466 0.01521 -0.00395 0.01094 2.08005 A9 2.10723 -0.00886 -0.01224 0.02985 0.01771 2.12495 A10 2.07402 -0.00184 -0.00634 0.00142 -0.00443 2.06959 A11 2.13449 0.00216 0.01367 0.00935 0.02190 2.15639 A12 2.06499 -0.00042 -0.00893 -0.00901 -0.01726 2.04773 A13 2.10770 0.00465 0.00515 0.01185 0.01676 2.12447 A14 2.06876 -0.00094 -0.00190 -0.00208 -0.00386 2.06490 A15 2.10672 -0.00371 -0.00325 -0.00977 -0.01290 2.09382 A16 2.10275 -0.00044 0.00213 -0.00593 -0.00401 2.09874 A17 2.07586 0.00040 -0.00109 0.00362 0.00264 2.07850 A18 2.10457 0.00003 -0.00105 0.00232 0.00137 2.10594 A19 2.41569 -0.01180 -0.01098 -0.05050 -0.06400 2.35168 A20 2.16750 -0.02441 -0.00596 -0.02919 -0.03411 2.13339 A21 1.83294 -0.00620 0.02010 -0.03233 -0.00925 1.82368 A22 1.69887 0.03520 0.01662 0.07637 0.09108 1.78995 A23 1.64066 0.00498 -0.00842 0.02258 0.00938 1.65004 A24 1.12965 0.03450 -0.00614 0.13103 0.12588 1.25553 A25 1.86552 0.00032 0.00724 0.00490 0.01026 1.87578 A26 2.06706 -0.00076 -0.00594 -0.00460 -0.01417 2.05289 A27 2.16100 -0.00589 -0.00544 -0.01882 -0.02406 2.13694 A28 1.44223 0.02994 0.01283 0.09806 0.11171 1.55395 A29 1.81241 -0.00238 -0.00437 -0.00331 -0.00726 1.80515 A30 1.94060 -0.00539 0.00453 -0.02093 -0.01861 1.92199 A31 1.51276 0.01663 -0.00213 0.03404 0.02973 1.54249 A32 1.47684 0.07826 0.04585 0.19917 0.26076 1.73759 A33 0.80975 0.04281 0.18472 -0.10175 0.09612 0.90587 A34 2.19343 0.02065 -0.01333 0.04095 0.02963 2.22306 D1 0.00426 0.00054 0.00428 -0.00508 -0.00094 0.00332 D2 -3.13979 0.00025 0.00169 -0.00312 -0.00147 -3.14125 D3 -3.13888 -0.00003 0.00269 -0.00449 -0.00187 -3.14076 D4 0.00026 -0.00032 0.00010 -0.00253 -0.00240 -0.00215 D5 0.00222 0.00009 0.00218 -0.00275 -0.00061 0.00161 D6 3.13966 -0.00058 -0.00197 0.00063 -0.00121 3.13846 D7 -3.13785 0.00065 0.00375 -0.00334 0.00031 -3.13754 D8 -0.00041 -0.00002 -0.00040 0.00005 -0.00028 -0.00069 D9 -0.00891 -0.00069 -0.00886 0.01166 0.00294 -0.00597 D10 -2.87417 -0.00160 0.00479 -0.02037 -0.01552 -2.88969 D11 3.13508 -0.00040 -0.00632 0.00975 0.00347 3.13855 D12 0.26983 -0.00130 0.00733 -0.02228 -0.01499 0.25483 D13 0.00720 0.00023 0.00709 -0.01049 -0.00335 0.00386 D14 -2.98268 0.00104 0.02096 -0.02338 -0.00346 -2.98614 D15 2.86624 0.00500 -0.00259 0.01653 0.01427 2.88051 D16 -0.12365 0.00580 0.01128 0.00364 0.01416 -0.10949 D17 0.67039 0.01321 0.02642 0.01915 0.04369 0.71408 D18 -2.53508 -0.01449 0.01689 -0.07232 -0.05537 -2.59045 D19 -1.32416 0.02260 0.02210 0.06502 0.08714 -1.23702 D20 -2.18918 0.01159 0.03924 -0.00542 0.03137 -2.15781 D21 0.88854 -0.01611 0.02971 -0.09689 -0.06770 0.82084 D22 2.09946 0.02098 0.03492 0.04045 0.07481 2.17427 D23 -0.00097 0.00034 -0.00087 0.00285 0.00178 0.00081 D24 -3.13966 0.00046 0.00166 0.00007 0.00143 -3.13823 D25 2.99500 -0.00019 -0.01239 0.01680 0.00526 3.00026 D26 -0.14368 -0.00008 -0.00986 0.01402 0.00491 -0.13877 D27 -2.08221 -0.01797 -0.02313 -0.04301 -0.06476 -2.14697 D28 -0.49941 0.01726 -0.00586 0.07382 0.06854 -0.43087 D29 2.10159 -0.01054 -0.01984 -0.02902 -0.04658 2.05501 D30 1.21033 -0.01705 -0.00952 -0.05670 -0.06589 1.14445 D31 2.79313 0.01818 0.00776 0.06013 0.06742 2.86055 D32 -0.88905 -0.00962 -0.00622 -0.04271 -0.04770 -0.93675 D33 -0.00382 -0.00054 -0.00385 0.00380 0.00016 -0.00366 D34 -3.14119 0.00014 0.00037 0.00035 0.00076 -3.14043 D35 3.13480 -0.00065 -0.00643 0.00665 0.00053 3.13533 D36 -0.00257 0.00003 -0.00221 0.00320 0.00113 -0.00144 D37 -0.78154 0.00436 -0.04639 0.07721 0.03513 -0.74642 D38 0.02993 0.04684 0.14259 -0.02568 0.11199 0.14192 D39 2.31731 -0.01493 -0.05328 0.01321 -0.04046 2.27686 D40 3.12879 0.02756 0.13570 -0.08968 0.03641 -3.11799 D41 -2.37805 -0.02177 -0.07101 0.01825 -0.04483 -2.42287 D42 -1.56657 0.02072 0.11796 -0.08464 0.03204 -1.53453 D43 0.38016 -0.02319 -0.03032 -0.07936 -0.10491 0.27525 D44 2.21717 -0.00708 -0.01532 -0.02226 -0.03467 2.18250 D45 -2.28504 0.00167 -0.01559 0.01138 -0.00128 -2.28632 D46 0.14788 0.03425 0.04507 0.03541 0.07517 0.22305 D47 -1.34840 -0.05856 -0.04312 -0.20599 -0.23477 -1.58317 Item Value Threshold Converged? Maximum Force 0.280775 0.000450 NO RMS Force 0.039542 0.000300 NO Maximum Displacement 0.696252 0.001800 NO RMS Displacement 0.130706 0.001200 NO Predicted change in Energy=-1.236171D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.775478 -1.199875 0.385424 2 6 0 -6.473752 -0.938829 0.774217 3 6 0 -5.806240 0.284499 0.414988 4 6 0 -6.554279 1.244165 -0.386621 5 6 0 -7.889375 0.924186 -0.761243 6 6 0 -8.485975 -0.266443 -0.383232 7 1 0 -3.578285 -0.266788 0.387325 8 1 0 -8.264665 -2.134630 0.669228 9 1 0 -5.925311 -1.669715 1.372526 10 6 0 -4.376865 0.375656 0.568063 11 6 0 -5.944240 2.462471 -0.997461 12 1 0 -8.445260 1.645676 -1.365150 13 1 0 -9.511508 -0.494790 -0.681377 14 1 0 -6.553641 3.407688 -0.597099 15 16 0 -3.467523 2.080624 1.005817 16 8 0 -4.703844 3.020720 -0.351751 17 1 0 -4.189362 0.413833 1.852962 18 1 0 -5.911238 2.615297 -2.033558 19 8 0 -4.757733 3.003074 1.306177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383399 0.000000 3 C 2.466199 1.439149 0.000000 4 C 2.839139 2.473761 1.457085 0.000000 5 C 2.416496 2.798652 2.476322 1.423099 0.000000 6 C 1.402474 2.416781 2.849854 2.452223 1.384349 7 H 4.299661 2.997509 2.295315 3.426151 4.617698 8 H 1.092527 2.155999 3.458421 3.931475 3.397565 9 H 2.149009 1.092226 2.179453 3.461344 3.890867 10 C 3.750496 2.483406 1.440435 2.531178 3.795480 11 C 4.321872 3.871443 2.599542 1.493165 2.491118 12 H 3.407385 3.891452 3.462097 2.166688 1.092821 13 H 2.156157 3.397630 3.941868 3.443262 2.156661 14 H 4.867018 4.558410 3.367081 2.173737 2.824696 15 S 5.450232 4.267101 3.007447 3.488067 4.900268 16 O 5.271791 4.480894 3.047961 2.565438 3.835459 17 H 4.197374 2.865629 2.167670 3.361252 4.559016 18 H 4.886962 4.564190 3.382161 2.237388 2.896838 19 O 5.255412 4.332010 3.047004 3.030990 4.289893 6 7 8 9 10 6 C 0.000000 7 H 4.967815 0.000000 8 H 2.155637 5.052768 0.000000 9 H 3.407178 2.906435 2.486635 0.000000 10 C 4.266384 1.040736 4.628905 2.688566 0.000000 11 C 3.779506 3.868363 5.412538 4.763629 3.043407 12 H 2.149888 5.515082 4.296745 4.983657 4.679967 13 H 1.092132 6.033014 2.463296 4.296485 5.355683 14 H 4.156788 4.829452 5.937042 5.482175 3.910137 15 S 5.711658 2.430050 6.394860 4.498916 1.981274 16 O 5.011082 3.552580 6.348187 5.144443 2.819457 17 H 4.891239 1.727643 4.950150 2.754181 1.299069 18 H 4.202056 4.428290 5.950250 5.473841 3.760149 19 O 5.238667 3.595468 6.253022 4.816908 2.755576 11 12 13 14 15 11 C 0.000000 12 H 2.656586 0.000000 13 H 4.644428 2.487173 0.000000 14 H 1.193773 2.696814 4.897491 0.000000 15 S 3.208279 5.530689 6.783004 3.722172 0.000000 16 O 1.505711 4.112896 5.964990 1.905699 2.062828 17 H 3.924465 5.475979 5.964371 4.533848 2.004220 18 H 1.047827 2.794316 4.946007 1.761811 3.936421 19 O 2.647036 4.751459 6.227665 2.647916 1.614241 16 17 18 19 16 O 0.000000 17 H 3.452725 0.000000 18 H 2.109654 4.787100 0.000000 19 O 1.658898 2.706694 3.554542 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 2.993652 -0.912306 -0.179716 2 6 0 1.746126 -1.490222 -0.026465 3 6 0 0.556368 -0.695398 0.128081 4 6 0 0.714538 0.753073 0.125020 5 6 0 2.020856 1.294904 -0.033611 6 6 0 3.132160 0.483304 -0.184375 7 1 0 -0.876835 -2.036911 1.317509 8 1 0 3.884718 -1.533594 -0.296417 9 1 0 1.644494 -2.577704 -0.023313 10 6 0 -0.653294 -1.324822 0.592189 11 6 0 -0.385424 1.704081 0.464444 12 1 0 2.134832 2.381764 -0.032047 13 1 0 4.127021 0.917745 -0.303815 14 1 0 -0.526037 2.436856 -0.467416 15 16 0 -2.449165 -0.712192 0.022116 16 8 0 -1.801775 1.230271 0.273081 17 1 0 -1.035376 -2.067825 -0.402567 18 1 0 -0.331226 2.357493 1.281792 19 8 0 -2.021330 0.349925 -1.115705 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1124609 0.7105799 0.5714842 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 340.9291199141 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.005258 -0.008012 -0.002428 Ang= -1.13 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) = 0.136954597727 A.U. after 20 cycles NFock= 19 Conv=0.52D-08 -V/T= 1.0040 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 -0.005535439 0.000734061 0.000397285 2 6 0.019808122 0.022205348 0.002975796 3 6 -0.037185720 0.001295766 -0.053933860 4 6 0.019743288 -0.038348619 0.004135947 5 6 0.016061412 0.014225249 0.004707052 6 6 -0.002805104 -0.004434094 0.002725438 7 1 0.001824854 -0.019321110 -0.027048954 8 1 0.001898047 0.000866177 -0.000141130 9 1 -0.000690685 0.001168480 -0.001995023 10 6 0.040379635 0.052665802 0.127097792 11 6 0.001379295 0.068537116 0.074531994 12 1 0.000511948 -0.001588527 0.000460084 13 1 0.001474929 0.001130561 -0.000503641 14 1 -0.001548119 -0.023300340 -0.013762576 15 16 -0.042795179 -0.001773798 -0.026913821 16 8 -0.024590598 -0.031959791 -0.008980974 17 1 -0.018372900 -0.025947510 -0.040523938 18 1 0.010094918 -0.008583148 -0.019442014 19 8 0.020347293 -0.007571620 -0.023785457 ------------------------------------------------------------------- Cartesian Forces: Max 0.127097792 RMS 0.029258529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044390282 RMS 0.012661753 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.31D-01 DEPred=-1.24D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 8.4853D-01 2.3256D+00 Trust test= 1.06D+00 RLast= 7.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.01973 0.01993 0.02092 0.02128 Eigenvalues --- 0.02158 0.02182 0.02292 0.02448 0.03074 Eigenvalues --- 0.03538 0.04437 0.05250 0.07673 0.08225 Eigenvalues --- 0.10110 0.11110 0.12128 0.14259 0.15208 Eigenvalues --- 0.15843 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.18553 0.18991 0.21397 0.22000 0.22127 Eigenvalues --- 0.22544 0.23414 0.23799 0.24152 0.33630 Eigenvalues --- 0.33656 0.33677 0.33686 0.35991 0.37788 Eigenvalues --- 0.39852 0.41818 0.42305 0.48491 0.49824 Eigenvalues --- 0.52583 0.55675 0.61028 0.72564 0.79971 Eigenvalues --- 0.91839 RFO step: Lambda=-6.62118419D-02 EMin= 7.21710246D-03 Quartic linear search produced a step of 0.10362. Iteration 1 RMS(Cart)= 0.06314122 RMS(Int)= 0.00601489 Iteration 2 RMS(Cart)= 0.00512787 RMS(Int)= 0.00269426 Iteration 3 RMS(Cart)= 0.00002514 RMS(Int)= 0.00269417 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00269417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00132 0.00175 0.00267 0.00450 2.61874 R2 2.65029 -0.00404 -0.00231 -0.00688 -0.00914 2.64116 R3 2.06458 -0.00163 -0.00124 -0.00422 -0.00545 2.05912 R4 2.71960 -0.02588 0.00236 -0.05500 -0.05260 2.66699 R5 2.06401 -0.00222 -0.00136 -0.00569 -0.00705 2.05696 R6 2.75349 -0.03346 0.00414 -0.06529 -0.06232 2.69117 R7 2.72203 0.00528 0.03742 0.00408 0.04140 2.76342 R8 2.68927 -0.01677 -0.00005 -0.03566 -0.03579 2.65348 R9 2.82167 -0.00576 0.02815 -0.00735 0.01969 2.84136 R10 2.61604 0.00167 0.00174 0.00367 0.00538 2.62142 R11 2.06513 -0.00156 -0.00123 -0.00403 -0.00526 2.05987 R12 2.06383 -0.00148 -0.00129 -0.00384 -0.00513 2.05870 R13 1.96671 0.01802 0.01371 0.02887 0.04258 2.00929 R14 3.74407 -0.02688 0.01009 -0.09651 -0.08609 3.65797 R15 2.45488 -0.04350 -0.01129 -0.20448 -0.21577 2.23911 R16 2.25590 -0.02227 -0.00312 -0.07527 -0.07839 2.17752 R17 2.84538 -0.04439 0.00612 -0.10084 -0.09445 2.75093 R18 1.98011 0.01829 0.01266 0.03100 0.04366 2.02376 R19 3.89818 -0.01478 0.02291 0.00544 0.02950 3.92768 R20 3.05047 -0.02502 0.01500 -0.03707 -0.02207 3.02840 A1 2.10033 -0.00488 -0.00022 -0.01124 -0.01151 2.08882 A2 2.10571 0.00114 0.00007 -0.00038 -0.00029 2.10542 A3 2.07714 0.00374 0.00015 0.01162 0.01179 2.08893 A4 2.12550 -0.00001 0.00192 0.00303 0.00489 2.13039 A5 2.09459 0.00014 -0.00130 -0.00113 -0.00241 2.09218 A6 2.06310 -0.00014 -0.00063 -0.00191 -0.00252 2.06058 A7 2.04773 0.00744 -0.00257 0.01367 0.01111 2.05884 A8 2.08005 -0.01442 0.00113 -0.05089 -0.05049 2.02957 A9 2.12495 0.00802 0.00184 0.04705 0.04901 2.17396 A10 2.06959 0.00394 -0.00046 0.00672 0.00681 2.07640 A11 2.15639 0.00781 0.00227 0.04255 0.04318 2.19957 A12 2.04773 -0.01134 -0.00179 -0.04557 -0.04649 2.00124 A13 2.12447 -0.00089 0.00174 0.00106 0.00251 2.12698 A14 2.06490 0.00102 -0.00040 0.00225 0.00199 2.06689 A15 2.09382 -0.00014 -0.00134 -0.00331 -0.00450 2.08932 A16 2.09874 -0.00560 -0.00042 -0.01324 -0.01382 2.08492 A17 2.07850 0.00399 0.00027 0.01210 0.01246 2.09096 A18 2.10594 0.00161 0.00014 0.00114 0.00136 2.10730 A19 2.35168 -0.01430 -0.00663 -0.09265 -0.10187 2.24981 A20 2.13339 -0.00961 -0.00353 -0.00948 -0.02112 2.11227 A21 1.82368 -0.01117 -0.00096 -0.01608 -0.01657 1.80711 A22 1.78995 0.02125 0.00944 0.07989 0.08158 1.87153 A23 1.65004 0.00759 0.00097 0.03303 0.02631 1.67635 A24 1.25553 0.03633 0.01304 0.21303 0.22563 1.48116 A25 1.87578 -0.00228 0.00106 0.00776 0.00743 1.88321 A26 2.05289 -0.00091 -0.00147 -0.00936 -0.01710 2.03579 A27 2.13694 -0.00713 -0.00249 -0.05195 -0.05719 2.07975 A28 1.55395 0.01810 0.01158 0.13074 0.14336 1.69730 A29 1.80515 0.00377 -0.00075 0.02614 0.02639 1.83155 A30 1.92199 -0.00216 -0.00193 -0.02886 -0.03674 1.88525 A31 1.54249 0.00985 0.00308 0.04919 0.05193 1.59441 A32 1.73759 0.00513 0.02702 0.04545 0.07267 1.81026 A33 0.90587 -0.02462 0.00996 -0.00697 0.00574 0.91161 A34 2.22306 0.00201 0.00307 0.00557 0.00911 2.23217 D1 0.00332 -0.00054 -0.00010 -0.00008 -0.00025 0.00307 D2 -3.14125 -0.00067 -0.00015 -0.00630 -0.00634 3.13559 D3 -3.14076 -0.00050 -0.00019 -0.00115 -0.00147 3.14096 D4 -0.00215 -0.00063 -0.00025 -0.00737 -0.00755 -0.00970 D5 0.00161 -0.00042 -0.00006 -0.00098 -0.00119 0.00041 D6 3.13846 0.00006 -0.00012 -0.00140 -0.00153 3.13693 D7 -3.13754 -0.00046 0.00003 0.00009 0.00002 -3.13751 D8 -0.00069 0.00002 -0.00003 -0.00033 -0.00031 -0.00100 D9 -0.00597 0.00116 0.00030 -0.00048 0.00019 -0.00579 D10 -2.88969 -0.00443 -0.00161 -0.04858 -0.04998 -2.93967 D11 3.13855 0.00129 0.00036 0.00564 0.00617 -3.13847 D12 0.25483 -0.00430 -0.00155 -0.04247 -0.04400 0.21083 D13 0.00386 -0.00092 -0.00035 0.00193 0.00119 0.00505 D14 -2.98614 -0.00320 -0.00036 -0.02341 -0.02648 -3.01262 D15 2.88051 0.00131 0.00148 0.03581 0.03969 2.92020 D16 -0.10949 -0.00098 0.00147 0.01046 0.01202 -0.09747 D17 0.71408 0.00717 0.00453 0.10791 0.10619 0.82027 D18 -2.59045 -0.01737 -0.00574 -0.10494 -0.10840 -2.69885 D19 -1.23702 0.01805 0.00903 0.13767 0.14637 -1.09066 D20 -2.15781 0.00161 0.00325 0.06359 0.05950 -2.09831 D21 0.82084 -0.02292 -0.00701 -0.14926 -0.15509 0.66576 D22 2.17427 0.01249 0.00775 0.09334 0.09968 2.27395 D23 0.00081 0.00007 0.00018 -0.00298 -0.00262 -0.00181 D24 -3.13823 -0.00046 0.00015 -0.00478 -0.00464 3.14032 D25 3.00026 0.00378 0.00055 0.02817 0.02930 3.02956 D26 -0.13877 0.00326 0.00051 0.02637 0.02728 -0.11149 D27 -2.14697 -0.00749 -0.00671 -0.05276 -0.05805 -2.20502 D28 -0.43087 0.01248 0.00710 0.10433 0.11224 -0.31864 D29 2.05501 -0.00554 -0.00483 -0.05873 -0.06027 1.99474 D30 1.14445 -0.01095 -0.00683 -0.08191 -0.08860 1.05584 D31 2.86055 0.00902 0.00699 0.07517 0.08168 2.94223 D32 -0.93675 -0.00901 -0.00494 -0.08789 -0.09082 -1.02758 D33 -0.00366 0.00065 0.00002 0.00256 0.00266 -0.00100 D34 -3.14043 0.00016 0.00008 0.00296 0.00297 -3.13746 D35 3.13533 0.00119 0.00005 0.00439 0.00472 3.14005 D36 -0.00144 0.00070 0.00012 0.00479 0.00503 0.00358 D37 -0.74642 0.02206 0.00364 0.12726 0.13033 -0.61608 D38 0.14192 -0.00179 0.01160 0.12402 0.13783 0.27975 D39 2.27686 0.00207 -0.00419 -0.03968 -0.05639 2.22047 D40 -3.11799 -0.02178 0.00377 -0.04293 -0.04890 3.11630 D41 -2.42287 0.01130 -0.00465 0.01655 0.01393 -2.40895 D42 -1.53453 -0.01255 0.00332 0.01330 0.02142 -1.51312 D43 0.27525 -0.01159 -0.01087 -0.11104 -0.11916 0.15609 D44 2.18250 -0.00442 -0.00359 -0.03203 -0.03267 2.14983 D45 -2.28632 0.00621 -0.00013 0.04255 0.04384 -2.24248 D46 0.22305 0.00048 0.00779 0.01537 0.02172 0.24477 D47 -1.58317 -0.00347 -0.02433 -0.00474 -0.02856 -1.61173 Item Value Threshold Converged? Maximum Force 0.044390 0.000450 NO RMS Force 0.012662 0.000300 NO Maximum Displacement 0.311498 0.001800 NO RMS Displacement 0.062392 0.001200 NO Predicted change in Energy=-4.120274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.747487 -1.187133 0.375822 2 6 0 -6.448748 -0.903212 0.767032 3 6 0 -5.809363 0.306275 0.420438 4 6 0 -6.538370 1.246591 -0.362142 5 6 0 -7.852634 0.936947 -0.747493 6 6 0 -8.458498 -0.258423 -0.389266 7 1 0 -3.617754 -0.340883 0.424286 8 1 0 -8.218422 -2.128934 0.656087 9 1 0 -5.894081 -1.621827 1.367665 10 6 0 -4.369328 0.371172 0.666469 11 6 0 -5.990121 2.511524 -0.962248 12 1 0 -8.402868 1.663575 -1.345353 13 1 0 -9.478076 -0.481445 -0.701592 14 1 0 -6.661626 3.384399 -0.623206 15 16 0 -3.481460 2.067356 0.952198 16 8 0 -4.742487 3.011812 -0.403431 17 1 0 -4.282937 0.248996 1.841869 18 1 0 -5.935861 2.602720 -2.027907 19 8 0 -4.684454 3.077311 1.270007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385778 0.000000 3 C 2.447159 1.411312 0.000000 4 C 2.815949 2.429963 1.424105 0.000000 5 C 2.405121 2.766021 2.436548 1.404160 0.000000 6 C 1.397640 2.406631 2.827087 2.439815 1.387194 7 H 4.215826 2.906581 2.285164 3.415924 4.576038 8 H 1.089641 2.155563 3.433561 3.905577 3.391676 9 H 2.146585 1.088496 2.149883 3.411036 3.854497 10 C 3.731588 2.440933 1.462341 2.555218 3.801685 11 C 4.307997 3.855020 2.609141 1.503583 2.448340 12 H 3.393892 3.856055 3.418560 2.148706 1.090038 13 H 2.157256 3.392871 3.916492 3.426836 2.157777 14 H 4.803754 4.512393 3.360118 2.157214 2.724696 15 S 5.396564 4.202780 2.967037 3.427221 4.824307 16 O 5.221916 4.428175 3.022733 2.518513 3.754526 17 H 4.026769 2.678357 2.086558 3.307543 4.463274 18 H 4.839720 4.512904 3.359174 2.230891 2.843990 19 O 5.326089 4.382954 3.108991 3.074483 4.323058 6 7 8 9 10 6 C 0.000000 7 H 4.909325 0.000000 8 H 2.156203 4.941357 0.000000 9 H 3.394394 2.777129 2.483156 0.000000 10 C 4.269927 1.063268 4.589789 2.605493 0.000000 11 C 3.754172 3.960660 5.396128 4.745768 3.140191 12 H 2.147388 5.481495 4.292191 4.944527 4.689049 13 H 1.089415 5.969148 2.478758 4.292705 5.357037 14 H 4.068615 4.923426 5.870013 5.441966 3.999679 15 S 5.655058 2.469186 6.335246 4.427576 1.935715 16 O 4.950089 3.631901 6.295394 5.092501 2.873485 17 H 4.761381 1.673310 4.748544 2.514087 1.184886 18 H 4.151504 4.477909 5.899361 5.420190 3.833209 19 O 5.303180 3.679285 6.322248 4.853312 2.790475 11 12 13 14 15 11 C 0.000000 12 H 2.585950 0.000000 13 H 4.603438 2.484272 0.000000 14 H 1.152293 2.552383 4.783647 0.000000 15 S 3.186812 5.446287 6.722411 3.785493 0.000000 16 O 1.455732 4.012899 5.892160 1.967287 2.078441 17 H 3.987053 5.397524 5.830284 4.643869 2.177227 18 H 1.070929 2.726536 4.880417 1.763786 3.897656 19 O 2.647233 4.760816 6.287349 2.754590 1.602562 16 17 18 19 16 O 0.000000 17 H 3.589668 0.000000 18 H 2.056798 4.821550 0.000000 19 O 1.675725 2.913351 3.559142 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 2.983146 -0.892555 -0.170857 2 6 0 1.728731 -1.465657 -0.035291 3 6 0 0.560380 -0.686595 0.105498 4 6 0 0.699663 0.730664 0.112748 5 6 0 1.980685 1.288847 -0.025385 6 6 0 3.112376 0.499090 -0.166329 7 1 0 -0.782489 -2.119415 1.274133 8 1 0 3.870038 -1.516549 -0.277497 9 1 0 1.623819 -2.549049 -0.044025 10 6 0 -0.652099 -1.402970 0.499379 11 6 0 -0.389656 1.724830 0.405631 12 1 0 2.076897 2.374617 -0.019849 13 1 0 4.098059 0.951682 -0.268381 14 1 0 -0.433378 2.470939 -0.471402 15 16 0 -2.406000 -0.717409 0.051239 16 8 0 -1.759060 1.241535 0.304067 17 1 0 -0.833840 -2.155048 -0.398009 18 1 0 -0.317730 2.334301 1.283276 19 8 0 -2.109030 0.372606 -1.085371 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1104743 0.7234337 0.5757999 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 341.8913844471 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004038 -0.002543 -0.002238 Ang= -0.60 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) = 0.867811795943E-01 A.U. after 19 cycles NFock= 18 Conv=0.31D-08 -V/T= 1.0025 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 -0.005957996 -0.001860736 0.000909985 2 6 0.007416623 0.002338075 0.008238918 3 6 -0.007317066 0.004180233 -0.042740962 4 6 0.018356229 -0.013049975 -0.004965957 5 6 -0.002096203 0.007524959 0.000497133 6 6 -0.004045031 -0.003563469 0.001236064 7 1 -0.001263438 -0.008948468 -0.025470401 8 1 0.000932015 -0.000039338 0.000128589 9 1 -0.000512480 -0.002507395 -0.000203909 10 6 0.026741931 0.042870768 0.089642435 11 6 0.005179429 0.043158467 0.046887151 12 1 -0.001639179 -0.000560227 -0.000949085 13 1 0.000418398 0.000651308 -0.000500716 14 1 -0.000233986 -0.011138895 -0.006648686 15 16 -0.039709839 -0.002037001 -0.019316349 16 8 -0.014608032 -0.020541939 -0.001214702 17 1 -0.007024159 -0.013108816 -0.013814572 18 1 0.006035700 -0.007999725 -0.011867578 19 8 0.019327084 -0.015367826 -0.019847359 ------------------------------------------------------------------- Cartesian Forces: Max 0.089642435 RMS 0.019879139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028748557 RMS 0.008046782 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.02D-02 DEPred=-4.12D-02 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8774D+00 Trust test= 1.22D+00 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.01967 0.01993 0.02078 0.02127 Eigenvalues --- 0.02156 0.02180 0.02289 0.02417 0.03015 Eigenvalues --- 0.03261 0.03688 0.05153 0.07772 0.08297 Eigenvalues --- 0.09977 0.10724 0.12313 0.13330 0.14268 Eigenvalues --- 0.15821 0.16000 0.16000 0.16000 0.16312 Eigenvalues --- 0.18464 0.19264 0.21659 0.22000 0.22566 Eigenvalues --- 0.22786 0.23687 0.23825 0.24253 0.33653 Eigenvalues --- 0.33666 0.33685 0.33687 0.35079 0.38945 Eigenvalues --- 0.39834 0.42050 0.44536 0.48438 0.50355 Eigenvalues --- 0.52762 0.55737 0.61104 0.69077 0.79342 Eigenvalues --- 0.90176 RFO step: Lambda=-2.09067232D-02 EMin= 7.07084817D-03 Quartic linear search produced a step of 0.98148. Iteration 1 RMS(Cart)= 0.05957273 RMS(Int)= 0.01520416 Iteration 2 RMS(Cart)= 0.01036779 RMS(Int)= 0.00937093 Iteration 3 RMS(Cart)= 0.00032835 RMS(Int)= 0.00936740 Iteration 4 RMS(Cart)= 0.00000900 RMS(Int)= 0.00936740 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00936740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61874 0.00556 0.00441 0.01757 0.02222 2.64097 R2 2.64116 0.00157 -0.00897 0.01085 0.00198 2.64313 R3 2.05912 -0.00034 -0.00535 0.00149 -0.00387 2.05526 R4 2.66699 0.00239 -0.05163 0.05743 0.00597 2.67296 R5 2.05696 0.00128 -0.00692 0.01131 0.00439 2.06135 R6 2.69117 -0.00969 -0.06117 0.02871 -0.03525 2.65591 R7 2.76342 0.00639 0.04063 0.01812 0.05903 2.82245 R8 2.65348 0.00519 -0.03513 0.05220 0.01683 2.67031 R9 2.84136 -0.00294 0.01932 0.00822 0.02415 2.86551 R10 2.62142 0.00508 0.00528 0.01510 0.02022 2.64163 R11 2.05987 0.00097 -0.00516 0.00825 0.00309 2.06296 R12 2.05870 -0.00038 -0.00504 0.00092 -0.00412 2.05458 R13 2.00929 0.01090 0.04179 0.01481 0.05660 2.06589 R14 3.65797 -0.02775 -0.08450 -0.13414 -0.21731 3.44066 R15 2.23911 -0.01286 -0.21178 0.07106 -0.14072 2.09839 R16 2.17752 -0.01026 -0.07693 -0.00466 -0.08160 2.09592 R17 2.75093 -0.02875 -0.09270 -0.04709 -0.13977 2.61116 R18 2.02376 0.01143 0.04285 0.01666 0.05951 2.08327 R19 3.92768 -0.01329 0.02896 -0.02065 0.01122 3.93891 R20 3.02840 -0.02813 -0.02166 -0.04628 -0.06794 2.96047 A1 2.08882 -0.00100 -0.01130 0.00561 -0.00567 2.08315 A2 2.10542 -0.00037 -0.00028 -0.00573 -0.00602 2.09941 A3 2.08893 0.00138 0.01157 0.00013 0.01169 2.10063 A4 2.13039 -0.00085 0.00480 -0.00238 0.00249 2.13288 A5 2.09218 -0.00160 -0.00236 -0.02070 -0.02309 2.06909 A6 2.06058 0.00244 -0.00247 0.02304 0.02049 2.08107 A7 2.05884 0.00265 0.01091 -0.00460 0.00565 2.06449 A8 2.02957 -0.00592 -0.04955 -0.00367 -0.05568 1.97389 A9 2.17396 0.00421 0.04810 0.01745 0.06428 2.23824 A10 2.07640 0.00091 0.00668 -0.00598 0.00230 2.07870 A11 2.19957 0.00158 0.04238 0.00122 0.03767 2.23724 A12 2.00124 -0.00216 -0.04563 0.00738 -0.03544 1.96580 A13 2.12698 -0.00071 0.00247 0.00005 0.00182 2.12880 A14 2.06689 0.00206 0.00195 0.01508 0.01738 2.08426 A15 2.08932 -0.00135 -0.00442 -0.01514 -0.01920 2.07012 A16 2.08492 -0.00099 -0.01356 0.00725 -0.00669 2.07823 A17 2.09096 0.00131 0.01223 -0.00082 0.01160 2.10256 A18 2.10730 -0.00032 0.00133 -0.00644 -0.00491 2.10238 A19 2.24981 -0.01196 -0.09998 -0.08287 -0.19251 2.05730 A20 2.11227 -0.00580 -0.02073 0.00901 -0.04218 2.07010 A21 1.80711 -0.00291 -0.01626 0.06845 0.05073 1.85784 A22 1.87153 0.01170 0.08007 0.01313 0.03967 1.91120 A23 1.67635 0.00486 0.02583 0.05691 0.07055 1.74690 A24 1.48116 0.02141 0.22145 0.06379 0.28132 1.76248 A25 1.88321 -0.00030 0.00729 0.02571 0.02990 1.91311 A26 2.03579 -0.00116 -0.01679 -0.00589 -0.04078 1.99501 A27 2.07975 -0.00683 -0.05613 -0.05001 -0.11288 1.96687 A28 1.69730 0.01068 0.14070 0.02704 0.16943 1.86673 A29 1.83155 0.00328 0.02590 0.02013 0.04807 1.87962 A30 1.88525 -0.00134 -0.03606 0.00398 -0.04922 1.83603 A31 1.59441 0.00891 0.05096 0.04492 0.09705 1.69146 A32 1.81026 0.00106 0.07132 -0.00551 0.06450 1.87477 A33 0.91161 -0.01681 0.00564 -0.01357 -0.00185 0.90976 A34 2.23217 0.00286 0.00894 0.00267 0.01293 2.24510 D1 0.00307 -0.00051 -0.00025 -0.00056 -0.00074 0.00233 D2 3.13559 -0.00068 -0.00622 -0.00554 -0.01036 3.12523 D3 3.14096 -0.00033 -0.00144 0.00212 0.00011 3.14108 D4 -0.00970 -0.00050 -0.00741 -0.00285 -0.00951 -0.01921 D5 0.00041 -0.00022 -0.00117 0.00278 0.00078 0.00119 D6 3.13693 0.00017 -0.00150 0.00200 0.00024 3.13717 D7 -3.13751 -0.00040 0.00002 0.00014 -0.00004 -3.13755 D8 -0.00100 -0.00001 -0.00031 -0.00065 -0.00057 -0.00157 D9 -0.00579 0.00081 0.00018 -0.00731 -0.00581 -0.01160 D10 -2.93967 -0.00432 -0.04905 -0.05464 -0.10072 -3.04040 D11 -3.13847 0.00100 0.00605 -0.00220 0.00409 -3.13438 D12 0.21083 -0.00413 -0.04319 -0.04953 -0.09082 0.12001 D13 0.00505 -0.00041 0.00117 0.01284 0.01203 0.01708 D14 -3.01262 -0.00373 -0.02599 -0.01464 -0.04956 -3.06219 D15 2.92020 0.00385 0.03896 0.06139 0.10626 3.02646 D16 -0.09747 0.00054 0.01180 0.03392 0.04467 -0.05280 D17 0.82027 0.00784 0.10422 0.15180 0.22824 1.04850 D18 -2.69885 -0.01204 -0.10639 -0.06765 -0.16315 -2.86200 D19 -1.09066 0.01027 0.14366 0.05285 0.19711 -0.89354 D20 -2.09831 0.00265 0.05840 0.10414 0.13176 -1.96655 D21 0.66576 -0.01722 -0.15221 -0.11530 -0.25962 0.40613 D22 2.27395 0.00509 0.09783 0.00520 0.10064 2.37459 D23 -0.00181 -0.00028 -0.00257 -0.01113 -0.01240 -0.01421 D24 3.14032 -0.00051 -0.00455 -0.00649 -0.01092 3.12941 D25 3.02956 0.00290 0.02876 0.01300 0.04475 3.07432 D26 -0.11149 0.00267 0.02678 0.01765 0.04623 -0.06525 D27 -2.20502 -0.00255 -0.05697 0.00497 -0.04815 -2.25317 D28 -0.31864 0.00978 0.11016 0.05146 0.16060 -0.15804 D29 1.99474 -0.00200 -0.05915 -0.00879 -0.05767 1.93707 D30 1.05584 -0.00591 -0.08696 -0.02066 -0.10843 0.94742 D31 2.94223 0.00642 0.08017 0.02583 0.10032 3.04255 D32 -1.02758 -0.00536 -0.08914 -0.03442 -0.11795 -1.14552 D33 -0.00100 0.00061 0.00261 0.00316 0.00583 0.00483 D34 -3.13746 0.00021 0.00292 0.00393 0.00631 -3.13115 D35 3.14005 0.00085 0.00463 -0.00153 0.00437 -3.13877 D36 0.00358 0.00045 0.00493 -0.00076 0.00485 0.00843 D37 -0.61608 0.01582 0.12792 0.08759 0.20884 -0.40724 D38 0.27975 0.00074 0.13527 0.08755 0.22761 0.50736 D39 2.22047 -0.00414 -0.05534 -0.10900 -0.19645 2.02402 D40 3.11630 -0.01922 -0.04799 -0.10904 -0.17768 2.93862 D41 -2.40895 0.00671 0.01367 -0.03077 -0.01840 -2.42735 D42 -1.51312 -0.00837 0.02102 -0.03081 0.00037 -1.51275 D43 0.15609 -0.00632 -0.11695 -0.04385 -0.15252 0.00357 D44 2.14983 -0.00061 -0.03206 0.00068 -0.02539 2.12443 D45 -2.24248 0.00672 0.04303 0.03377 0.07925 -2.16322 D46 0.24477 -0.00150 0.02132 -0.00910 0.00857 0.25333 D47 -1.61173 0.00086 -0.02803 0.03116 0.00249 -1.60924 Item Value Threshold Converged? Maximum Force 0.028749 0.000450 NO RMS Force 0.008047 0.000300 NO Maximum Displacement 0.309309 0.001800 NO RMS Displacement 0.062714 0.001200 NO Predicted change in Energy=-3.844638D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.723281 -1.182954 0.362482 2 6 0 -6.417896 -0.881109 0.759942 3 6 0 -5.790268 0.340482 0.421536 4 6 0 -6.509947 1.267045 -0.352305 5 6 0 -7.831715 0.956135 -0.743492 6 6 0 -8.440673 -0.253781 -0.397984 7 1 0 -3.675356 -0.352143 0.410404 8 1 0 -8.175419 -2.132428 0.639851 9 1 0 -5.875998 -1.608599 1.365738 10 6 0 -4.354688 0.394484 0.830149 11 6 0 -6.029737 2.589408 -0.918088 12 1 0 -8.399503 1.676956 -1.334915 13 1 0 -9.455892 -0.471632 -0.720399 14 1 0 -6.746730 3.391742 -0.649178 15 16 0 -3.522827 2.013284 0.880198 16 8 0 -4.788771 2.987411 -0.458869 17 1 0 -4.321888 0.106549 1.902089 18 1 0 -5.940160 2.574511 -2.016763 19 8 0 -4.613825 3.091459 1.198839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397539 0.000000 3 C 2.461887 1.414469 0.000000 4 C 2.825879 2.420771 1.405449 0.000000 5 C 2.410526 2.763090 2.429779 1.413068 0.000000 6 C 1.398685 2.413702 2.837148 2.458191 1.397893 7 H 4.132583 2.814873 2.225467 3.352373 4.507592 8 H 1.087595 2.160811 3.442658 3.913386 3.401616 9 H 2.144797 1.090818 2.167437 3.409236 3.853770 10 C 3.748925 2.426704 1.493576 2.608583 3.857657 11 C 4.328818 3.874396 2.628613 1.516363 2.438276 12 H 3.393746 3.854723 3.417512 2.168864 1.091671 13 H 2.163458 3.404189 3.924328 3.440507 2.162639 14 H 4.785912 4.511209 3.372156 2.158364 2.668008 15 S 5.303563 4.095534 2.854807 3.316447 4.724452 16 O 5.165066 4.370926 2.963839 2.435870 3.669686 17 H 3.950024 2.583258 2.098309 3.349127 4.476582 18 H 4.791541 4.458658 3.310386 2.191927 2.796129 19 O 5.351525 4.385043 3.091293 3.054474 4.322855 6 7 8 9 10 6 C 0.000000 7 H 4.834399 0.000000 8 H 2.162585 4.844856 0.000000 9 H 3.394673 2.708167 2.467518 0.000000 10 C 4.315534 1.093219 4.584700 2.571688 0.000000 11 C 3.763887 3.995087 5.415428 4.781502 3.267998 12 H 2.146458 5.429636 4.296664 4.945349 4.763692 13 H 1.087236 5.891315 2.499627 4.296546 5.401541 14 H 4.027702 4.957088 5.849718 5.460904 4.110211 15 S 5.564040 2.416447 6.236289 4.346400 1.820717 16 O 4.883177 3.626010 6.236130 5.063058 2.928014 17 H 4.731233 1.689238 4.632058 2.375850 1.110422 18 H 4.107584 4.425582 5.848867 5.379947 3.920605 19 O 5.327780 3.655236 6.347158 4.869443 2.734367 11 12 13 14 15 11 C 0.000000 12 H 2.573345 0.000000 13 H 4.598651 2.471846 0.000000 14 H 1.109113 2.478384 4.719142 0.000000 15 S 3.138526 5.366732 6.628573 3.825270 0.000000 16 O 1.381768 3.939814 5.815101 2.008309 2.084380 17 H 4.127316 5.437952 5.793940 4.814698 2.306165 18 H 1.102421 2.705344 4.829070 1.785696 3.814559 19 O 2.595812 4.769915 6.310683 2.838066 1.566611 16 17 18 19 16 O 0.000000 17 H 3.753861 0.000000 18 H 1.980711 4.905817 0.000000 19 O 1.670158 3.080499 3.516603 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 2.969796 -0.883575 -0.142787 2 6 0 1.700805 -1.456875 -0.024034 3 6 0 0.528254 -0.674636 0.094072 4 6 0 0.659396 0.724641 0.104779 5 6 0 1.945766 1.295335 -0.022982 6 6 0 3.095564 0.509445 -0.143167 7 1 0 -0.724172 -2.106324 1.249235 8 1 0 3.850864 -1.515037 -0.231325 9 1 0 1.616362 -2.544290 -0.040825 10 6 0 -0.697209 -1.490283 0.346520 11 6 0 -0.422817 1.766012 0.313864 12 1 0 2.052432 2.381776 -0.026842 13 1 0 4.074403 0.974574 -0.230408 14 1 0 -0.376686 2.519243 -0.498938 15 16 0 -2.326198 -0.719231 0.087900 16 8 0 -1.707684 1.257715 0.319776 17 1 0 -0.712699 -2.283231 -0.430675 18 1 0 -0.319128 2.300623 1.272390 19 8 0 -2.157258 0.372283 -1.023102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0998393 0.7468673 0.5836509 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 343.1790976398 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000803 -0.001193 -0.001772 Ang= -0.26 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) = 0.512444955061E-01 A.U. after 18 cycles NFock= 17 Conv=0.85D-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 0.005107059 0.002830809 0.001562146 2 6 -0.006684943 -0.001419276 0.002757674 3 6 0.003190443 -0.006549296 -0.016975990 4 6 -0.003009520 -0.003557870 -0.007075925 5 6 -0.003091161 -0.004971266 0.003502220 6 6 0.004074850 0.004893995 -0.000537493 7 1 -0.002342699 -0.001043617 -0.014253712 8 1 0.000290334 0.000048292 0.000063182 9 1 -0.000290379 -0.000265021 -0.001123851 10 6 0.002365804 0.014300414 0.024057387 11 6 -0.007738039 0.000947201 0.005766205 12 1 0.000672277 -0.000515271 0.000228131 13 1 0.000051377 0.000244972 -0.000012867 14 1 -0.003308849 0.001894107 0.000003210 15 16 -0.010901950 0.006052735 -0.002646325 16 8 0.013561359 0.003100805 0.007719344 17 1 -0.001442399 -0.005416772 0.008479526 18 1 -0.000638961 -0.003356130 -0.004659618 19 8 0.010135396 -0.007218813 -0.006853242 ------------------------------------------------------------------- Cartesian Forces: Max 0.024057387 RMS 0.006562631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013707519 RMS 0.003284752 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.55D-02 DEPred=-3.84D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-01 DXNew= 2.4000D+00 2.7294D+00 Trust test= 9.24D-01 RLast= 9.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.01968 0.01989 0.02054 0.02121 Eigenvalues --- 0.02152 0.02180 0.02285 0.02411 0.03006 Eigenvalues --- 0.03241 0.03787 0.05770 0.07642 0.08565 Eigenvalues --- 0.10424 0.11068 0.12111 0.12520 0.13301 Eigenvalues --- 0.15951 0.15999 0.16000 0.16007 0.16889 Eigenvalues --- 0.18120 0.19045 0.22000 0.22103 0.22617 Eigenvalues --- 0.23436 0.24023 0.24311 0.24498 0.33653 Eigenvalues --- 0.33674 0.33685 0.33687 0.36532 0.39084 Eigenvalues --- 0.39890 0.42077 0.44581 0.48423 0.51022 Eigenvalues --- 0.52531 0.55699 0.60949 0.66911 0.79914 Eigenvalues --- 0.90081 RFO step: Lambda=-6.71238615D-03 EMin= 6.79346618D-03 Quartic linear search produced a step of 0.23328. Iteration 1 RMS(Cart)= 0.03652091 RMS(Int)= 0.00374940 Iteration 2 RMS(Cart)= 0.00262060 RMS(Int)= 0.00296315 Iteration 3 RMS(Cart)= 0.00000903 RMS(Int)= 0.00296313 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00296313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64097 -0.00676 0.00518 -0.01882 -0.01362 2.62735 R2 2.64313 -0.00090 0.00046 -0.00404 -0.00372 2.63941 R3 2.05526 -0.00015 -0.00090 -0.00033 -0.00124 2.05402 R4 2.67296 0.00069 0.00139 -0.00394 -0.00238 2.67057 R5 2.06135 -0.00059 0.00102 -0.00301 -0.00199 2.05936 R6 2.65591 0.00002 -0.00822 -0.00015 -0.00859 2.64733 R7 2.82245 0.00249 0.01377 -0.00411 0.01011 2.83256 R8 2.67031 -0.00178 0.00393 -0.01031 -0.00639 2.66392 R9 2.86551 0.00122 0.00563 -0.00230 0.00247 2.86798 R10 2.64163 -0.00663 0.00472 -0.01842 -0.01386 2.62777 R11 2.06296 -0.00081 0.00072 -0.00350 -0.00278 2.06018 R12 2.05458 -0.00009 -0.00096 -0.00006 -0.00102 2.05355 R13 2.06589 0.00473 0.01320 0.00539 0.01860 2.08448 R14 3.44066 -0.00169 -0.05070 0.01088 -0.03939 3.40126 R15 2.09839 0.00955 -0.03283 0.07293 0.04011 2.13850 R16 2.09592 0.00351 -0.01904 0.02082 0.00179 2.09771 R17 2.61116 0.01371 -0.03261 0.05091 0.01792 2.62909 R18 2.08327 0.00464 0.01388 0.00568 0.01957 2.10284 R19 3.93891 -0.00330 0.00262 -0.00143 0.00161 3.94052 R20 2.96047 -0.01342 -0.01585 -0.02168 -0.03753 2.92293 A1 2.08315 0.00076 -0.00132 0.00181 0.00051 2.08366 A2 2.09941 -0.00065 -0.00140 -0.00222 -0.00363 2.09577 A3 2.10063 -0.00011 0.00273 0.00041 0.00312 2.10375 A4 2.13288 -0.00071 0.00058 -0.00301 -0.00209 2.13079 A5 2.06909 -0.00009 -0.00539 0.00130 -0.00425 2.06484 A6 2.08107 0.00081 0.00478 0.00177 0.00637 2.08744 A7 2.06449 -0.00049 0.00132 0.00044 0.00112 2.06561 A8 1.97389 -0.00048 -0.01299 -0.00140 -0.01609 1.95779 A9 2.23824 0.00130 0.01500 0.00573 0.02019 2.25843 A10 2.07870 -0.00062 0.00054 -0.00203 -0.00108 2.07762 A11 2.23724 -0.00189 0.00879 -0.00569 0.00153 2.23877 A12 1.96580 0.00259 -0.00827 0.00910 0.00090 1.96669 A13 2.12880 -0.00005 0.00042 -0.00046 -0.00004 2.12876 A14 2.08426 -0.00019 0.00405 -0.00364 0.00042 2.08468 A15 2.07012 0.00024 -0.00448 0.00410 -0.00037 2.06974 A16 2.07823 0.00111 -0.00156 0.00319 0.00147 2.07970 A17 2.10256 -0.00033 0.00271 -0.00055 0.00223 2.10479 A18 2.10238 -0.00078 -0.00115 -0.00263 -0.00369 2.09869 A19 2.05730 -0.00845 -0.04491 -0.08331 -0.13429 1.92301 A20 2.07010 0.00296 -0.00984 0.02671 0.00646 2.07656 A21 1.85784 -0.00053 0.01183 0.02592 0.03405 1.89189 A22 1.91120 0.00018 0.00925 -0.01914 -0.02930 1.88190 A23 1.74690 0.00398 0.01646 0.04548 0.06329 1.81020 A24 1.76248 0.00441 0.06563 0.03552 0.09869 1.86118 A25 1.91311 0.00030 0.00697 0.00017 0.00638 1.91949 A26 1.99501 0.00085 -0.00951 0.00951 -0.00423 1.99077 A27 1.96687 -0.00442 -0.02633 -0.02760 -0.05496 1.91191 A28 1.86673 0.00211 0.03952 0.00416 0.04361 1.91034 A29 1.87962 0.00089 0.01121 0.00082 0.01197 1.89159 A30 1.83603 0.00060 -0.01148 0.01430 -0.00009 1.83593 A31 1.69146 0.00079 0.02264 -0.00251 0.02064 1.71210 A32 1.87477 0.00188 0.01505 0.02237 0.03727 1.91203 A33 0.90976 -0.00291 -0.00043 -0.00385 -0.00238 0.90738 A34 2.24510 -0.00150 0.00302 -0.00544 -0.00292 2.24218 D1 0.00233 -0.00035 -0.00017 -0.00209 -0.00215 0.00018 D2 3.12523 -0.00035 -0.00242 0.00229 0.00061 3.12584 D3 3.14108 -0.00012 0.00003 -0.00038 -0.00059 3.14049 D4 -0.01921 -0.00012 -0.00222 0.00400 0.00217 -0.01704 D5 0.00119 0.00004 0.00018 0.00228 0.00206 0.00325 D6 3.13717 0.00024 0.00006 0.00470 0.00464 -3.14138 D7 -3.13755 -0.00019 -0.00001 0.00058 0.00050 -3.13705 D8 -0.00157 0.00001 -0.00013 0.00300 0.00308 0.00151 D9 -0.01160 0.00034 -0.00136 -0.00133 -0.00215 -0.01375 D10 -3.04040 -0.00251 -0.02350 -0.04241 -0.06417 -3.10456 D11 -3.13438 0.00035 0.00095 -0.00573 -0.00483 -3.13920 D12 0.12001 -0.00250 -0.02119 -0.04681 -0.06685 0.05317 D13 0.01708 -0.00004 0.00281 0.00444 0.00636 0.02344 D14 -3.06219 -0.00170 -0.01156 -0.02559 -0.03986 -3.10204 D15 3.02646 0.00315 0.02479 0.05199 0.07771 3.10417 D16 -0.05280 0.00149 0.01042 0.02196 0.03149 -0.02131 D17 1.04850 0.00410 0.05324 0.08546 0.12905 1.17756 D18 -2.86200 -0.00291 -0.03806 -0.02349 -0.05858 -2.92058 D19 -0.89354 0.00391 0.04598 0.05464 0.10132 -0.79222 D20 -1.96655 0.00106 0.03074 0.03987 0.06035 -1.90620 D21 0.40613 -0.00594 -0.06057 -0.06908 -0.12728 0.27885 D22 2.37459 0.00087 0.02348 0.00905 0.03262 2.40721 D23 -0.01421 -0.00028 -0.00289 -0.00434 -0.00661 -0.02082 D24 3.12941 -0.00026 -0.00255 -0.00519 -0.00771 3.12170 D25 3.07432 0.00100 0.01044 0.02078 0.03275 3.10707 D26 -0.06525 0.00102 0.01079 0.01993 0.03165 -0.03360 D27 -2.25317 -0.00010 -0.01123 0.00924 -0.00100 -2.25417 D28 -0.15804 0.00340 0.03746 0.02111 0.05757 -0.10047 D29 1.93707 0.00145 -0.01345 0.02607 0.01469 1.95176 D30 0.94742 -0.00159 -0.02529 -0.01890 -0.04473 0.90268 D31 3.04255 0.00192 0.02340 -0.00702 0.01384 3.05639 D32 -1.14552 -0.00004 -0.02751 -0.00206 -0.02905 -1.17457 D33 0.00483 0.00028 0.00136 0.00094 0.00232 0.00715 D34 -3.13115 0.00007 0.00147 -0.00149 -0.00027 -3.13142 D35 -3.13877 0.00026 0.00102 0.00177 0.00341 -3.13536 D36 0.00843 0.00005 0.00113 -0.00066 0.00082 0.00925 D37 -0.40724 0.00479 0.04872 0.06007 0.10641 -0.30083 D38 0.50736 0.00180 0.05310 0.05329 0.10711 0.61447 D39 2.02402 -0.00533 -0.04583 -0.06885 -0.12013 1.90389 D40 2.93862 -0.00832 -0.04145 -0.07563 -0.11943 2.81919 D41 -2.42735 0.00095 -0.00429 -0.00956 -0.01712 -2.44447 D42 -1.51275 -0.00203 0.00009 -0.01634 -0.01642 -1.52917 D43 0.00357 -0.00233 -0.03558 -0.00735 -0.04104 -0.03747 D44 2.12443 0.00011 -0.00592 0.00188 -0.00325 2.12118 D45 -2.16322 0.00231 0.01849 0.01116 0.03033 -2.13290 D46 0.25333 -0.00163 0.00200 -0.03351 -0.03205 0.22128 D47 -1.60924 -0.00372 0.00058 -0.06431 -0.06372 -1.67296 Item Value Threshold Converged? Maximum Force 0.013708 0.000450 NO RMS Force 0.003285 0.000300 NO Maximum Displacement 0.173348 0.001800 NO RMS Displacement 0.036501 0.001200 NO Predicted change in Energy=-5.645390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.709779 -1.180415 0.357609 2 6 0 -6.410429 -0.878784 0.749699 3 6 0 -5.786376 0.341372 0.404835 4 6 0 -6.505181 1.260316 -0.370660 5 6 0 -7.826093 0.948615 -0.751777 6 6 0 -8.428955 -0.254527 -0.401554 7 1 0 -3.745198 -0.318919 0.361100 8 1 0 -8.157657 -2.129587 0.640310 9 1 0 -5.870748 -1.607431 1.354188 10 6 0 -4.372557 0.412753 0.897585 11 6 0 -6.043502 2.603781 -0.904770 12 1 0 -8.397978 1.667026 -1.339456 13 1 0 -9.445863 -0.469880 -0.718451 14 1 0 -6.783815 3.389455 -0.646157 15 16 0 -3.518187 1.996669 0.869305 16 8 0 -4.783568 2.989237 -0.458030 17 1 0 -4.349294 0.051162 1.969654 18 1 0 -5.957300 2.554071 -2.013087 19 8 0 -4.522093 3.131905 1.178894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390333 0.000000 3 C 2.453069 1.413207 0.000000 4 C 2.817552 2.416595 1.400904 0.000000 5 C 2.403546 2.756433 2.422177 1.409686 0.000000 6 C 1.396714 2.406144 2.826408 2.448797 1.390557 7 H 4.057104 2.750984 2.145764 3.262969 4.415749 8 H 1.086942 2.151576 3.432792 3.904380 3.394579 9 H 2.134841 1.089765 2.169383 3.406109 3.846015 10 C 3.737219 2.417201 1.498927 2.622002 3.864512 11 C 4.323218 3.873004 2.626723 1.517669 2.437337 12 H 3.385494 3.846566 3.408867 2.164868 1.090199 13 H 2.162581 3.396547 3.913023 3.429598 2.153344 14 H 4.769556 4.506184 3.374949 2.164894 2.656163 15 S 5.284424 4.080146 2.846123 3.316905 4.720633 16 O 5.158873 4.366563 2.959958 2.441465 3.675239 17 H 3.925344 2.569312 2.144315 3.403965 4.505523 18 H 4.757917 4.429764 3.282011 2.161375 2.767812 19 O 5.425122 4.453723 3.159850 3.136336 4.405753 6 7 8 9 10 6 C 0.000000 7 H 4.745879 0.000000 8 H 2.162159 4.777685 0.000000 9 H 3.384878 2.676649 2.451983 0.000000 10 C 4.311309 1.103059 4.566910 2.556209 0.000000 11 C 3.756799 3.927697 5.409408 4.781949 3.292589 12 H 2.138454 5.337062 4.288531 4.936059 4.773004 13 H 1.086694 5.803947 2.502066 4.286176 5.397133 14 H 4.005611 4.898959 5.831146 5.459298 4.130140 15 S 5.549649 2.381544 6.213139 4.331188 1.799871 16 O 4.879963 3.562735 6.228418 5.059195 2.940220 17 H 4.728605 1.757652 4.585461 2.333356 1.131645 18 H 4.073615 4.334078 5.815388 5.353889 3.945715 19 O 5.406414 3.630501 6.417998 4.930609 2.737752 11 12 13 14 15 11 C 0.000000 12 H 2.570995 0.000000 13 H 4.588918 2.459690 0.000000 14 H 1.110058 2.460274 4.688944 0.000000 15 S 3.145336 5.366530 6.613786 3.860156 0.000000 16 O 1.391253 3.948304 5.811222 2.048549 2.085234 17 H 4.201014 5.472939 5.785535 4.890149 2.384639 18 H 1.112775 2.682822 4.794834 1.802635 3.816825 19 O 2.633487 4.848756 6.388762 2.917623 1.546749 16 17 18 19 16 O 0.000000 17 H 3.835952 0.000000 18 H 1.996301 4.971163 0.000000 19 O 1.663804 3.185301 3.547175 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 2.966310 -0.884036 -0.140569 2 6 0 1.703252 -1.451474 -0.015161 3 6 0 0.535533 -0.664766 0.105982 4 6 0 0.670744 0.729569 0.114882 5 6 0 1.955129 1.293408 -0.025322 6 6 0 3.095184 0.506701 -0.147853 7 1 0 -0.671070 -2.018193 1.253437 8 1 0 3.842902 -1.520365 -0.230645 9 1 0 1.621466 -2.538106 -0.026572 10 6 0 -0.695476 -1.502357 0.278728 11 6 0 -0.413966 1.778176 0.279639 12 1 0 2.065835 2.377897 -0.038066 13 1 0 4.072845 0.971071 -0.245022 14 1 0 -0.339424 2.531742 -0.532033 15 16 0 -2.309942 -0.725527 0.106761 16 8 0 -1.704347 1.259146 0.312975 17 1 0 -0.660826 -2.347477 -0.473064 18 1 0 -0.283695 2.298539 1.254585 19 8 0 -2.244305 0.368604 -0.984569 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1083858 0.7447734 0.5805706 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 343.0180787130 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001186 -0.002317 -0.000570 Ang= 0.31 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) = 0.460590090289E-01 A.U. after 18 cycles NFock= 17 Conv=0.55D-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 0.001221313 -0.001632862 0.001170269 2 6 -0.003225506 -0.003137581 0.002964601 3 6 0.003342263 -0.002328547 -0.002669685 4 6 -0.000196184 0.002503565 -0.001370696 5 6 -0.003620941 -0.001611784 -0.000459751 6 6 -0.001123552 0.001546259 -0.001392057 7 1 0.002003922 -0.000765643 -0.005094202 8 1 -0.000662783 -0.000482210 0.000075336 9 1 0.000579422 -0.000326914 -0.000243295 10 6 -0.000708109 0.000923742 0.012740261 11 6 -0.000886477 -0.001709454 0.001653207 12 1 0.000109031 0.000525475 -0.000462227 13 1 -0.000745701 -0.000382891 0.000105354 14 1 0.001461700 0.001097801 0.000662649 15 16 -0.002528488 0.004328691 0.000091887 16 8 0.003514616 0.000224123 -0.003368883 17 1 -0.000692839 0.002785931 -0.005944968 18 1 0.000293770 0.000689018 -0.000570404 19 8 0.001864544 -0.002246718 0.002112605 ------------------------------------------------------------------- Cartesian Forces: Max 0.012740261 RMS 0.002652933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006536413 RMS 0.001548759 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.19D-03 DEPred=-5.65D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 4.0363D+00 1.2901D+00 Trust test= 9.19D-01 RLast= 4.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00656 0.01958 0.01989 0.02050 0.02119 Eigenvalues --- 0.02150 0.02182 0.02281 0.02431 0.02955 Eigenvalues --- 0.03179 0.03885 0.05770 0.07274 0.08695 Eigenvalues --- 0.10773 0.11420 0.12029 0.12174 0.13075 Eigenvalues --- 0.15948 0.15998 0.16000 0.16019 0.17633 Eigenvalues --- 0.18315 0.19976 0.21864 0.22000 0.22628 Eigenvalues --- 0.23568 0.24346 0.24442 0.24775 0.33654 Eigenvalues --- 0.33664 0.33685 0.33687 0.36583 0.39126 Eigenvalues --- 0.39875 0.42108 0.44980 0.48421 0.51198 Eigenvalues --- 0.52147 0.55475 0.60962 0.67402 0.79537 Eigenvalues --- 0.89967 RFO step: Lambda=-1.66993038D-03 EMin= 6.56101375D-03 Quartic linear search produced a step of 0.06444. Iteration 1 RMS(Cart)= 0.02417478 RMS(Int)= 0.00078844 Iteration 2 RMS(Cart)= 0.00073434 RMS(Int)= 0.00028766 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00028766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 0.00108 -0.00088 0.00071 -0.00013 2.62722 R2 2.63941 0.00314 -0.00024 0.00653 0.00629 2.64570 R3 2.05402 0.00071 -0.00008 0.00184 0.00176 2.05578 R4 2.67057 0.00516 -0.00015 0.01146 0.01134 2.68191 R5 2.05936 0.00037 -0.00013 0.00054 0.00041 2.05977 R6 2.64733 0.00314 -0.00055 0.00662 0.00622 2.65354 R7 2.83256 0.00256 0.00065 0.01072 0.01163 2.84419 R8 2.66392 0.00416 -0.00041 0.00846 0.00802 2.67194 R9 2.86798 0.00224 0.00016 0.00857 0.00866 2.87664 R10 2.62777 0.00106 -0.00089 0.00060 -0.00032 2.62745 R11 2.06018 0.00054 -0.00018 0.00104 0.00087 2.06104 R12 2.05355 0.00074 -0.00007 0.00196 0.00189 2.05545 R13 2.08448 0.00413 0.00120 0.01256 0.01376 2.09824 R14 3.40126 0.00111 -0.00254 0.00007 -0.00237 3.39889 R15 2.13850 -0.00654 0.00258 -0.04359 -0.04101 2.09749 R16 2.09771 -0.00004 0.00012 -0.00172 -0.00161 2.09610 R17 2.62909 0.00147 0.00115 0.00488 0.00579 2.63488 R18 2.10284 0.00056 0.00126 0.00590 0.00716 2.11000 R19 3.94052 -0.00065 0.00010 -0.00688 -0.00694 3.93358 R20 2.92293 -0.00244 -0.00242 -0.00619 -0.00861 2.91432 A1 2.08366 0.00034 0.00003 0.00092 0.00099 2.08466 A2 2.09577 0.00024 -0.00023 0.00172 0.00146 2.09724 A3 2.10375 -0.00058 0.00020 -0.00264 -0.00246 2.10129 A4 2.13079 -0.00025 -0.00013 -0.00118 -0.00126 2.12953 A5 2.06484 0.00038 -0.00027 0.00189 0.00158 2.06642 A6 2.08744 -0.00013 0.00041 -0.00065 -0.00027 2.08717 A7 2.06561 -0.00024 0.00007 -0.00005 -0.00018 2.06542 A8 1.95779 0.00252 -0.00104 0.00802 0.00673 1.96452 A9 2.25843 -0.00223 0.00130 -0.00624 -0.00529 2.25313 A10 2.07762 -0.00044 -0.00007 -0.00159 -0.00150 2.07613 A11 2.23877 -0.00192 0.00010 -0.00736 -0.00768 2.23109 A12 1.96669 0.00235 0.00006 0.00890 0.00917 1.97586 A13 2.12876 0.00013 0.00000 0.00040 0.00034 2.12910 A14 2.08468 -0.00049 0.00003 -0.00300 -0.00295 2.08173 A15 2.06974 0.00036 -0.00002 0.00260 0.00260 2.07234 A16 2.07970 0.00047 0.00009 0.00139 0.00147 2.08117 A17 2.10479 -0.00060 0.00014 -0.00264 -0.00249 2.10230 A18 2.09869 0.00013 -0.00024 0.00125 0.00102 2.09971 A19 1.92301 -0.00157 -0.00865 -0.03115 -0.04016 1.88286 A20 2.07656 0.00269 0.00042 0.00441 0.00390 2.08046 A21 1.89189 -0.00050 0.00219 0.00224 0.00411 1.89600 A22 1.88190 -0.00144 -0.00189 -0.01016 -0.01314 1.86876 A23 1.81020 0.00184 0.00408 0.02882 0.03314 1.84334 A24 1.86118 -0.00103 0.00636 0.01137 0.01768 1.87885 A25 1.91949 0.00090 0.00041 0.01217 0.01277 1.93226 A26 1.99077 0.00263 -0.00027 0.00955 0.00822 1.99899 A27 1.91191 -0.00016 -0.00354 -0.00641 -0.00970 1.90221 A28 1.91034 -0.00250 0.00281 -0.00958 -0.00654 1.90380 A29 1.89159 0.00005 0.00077 0.00089 0.00159 1.89318 A30 1.83593 -0.00111 -0.00001 -0.00788 -0.00766 1.82827 A31 1.71210 -0.00068 0.00133 -0.00339 -0.00279 1.70931 A32 1.91203 -0.00009 0.00240 0.00130 0.00335 1.91538 A33 0.90738 0.00303 -0.00015 0.01302 0.01322 0.92060 A34 2.24218 -0.00068 -0.00019 -0.00902 -0.01058 2.23160 D1 0.00018 -0.00008 -0.00014 -0.00221 -0.00239 -0.00220 D2 3.12584 0.00008 0.00004 0.00211 0.00212 3.12796 D3 3.14049 0.00000 -0.00004 0.00196 0.00191 -3.14079 D4 -0.01704 0.00015 0.00014 0.00629 0.00642 -0.01062 D5 0.00325 0.00004 0.00013 0.00511 0.00523 0.00848 D6 -3.14138 0.00009 0.00030 0.00493 0.00524 -3.13614 D7 -3.13705 -0.00004 0.00003 0.00091 0.00092 -3.13613 D8 0.00151 0.00002 0.00020 0.00073 0.00093 0.00244 D9 -0.01375 0.00011 -0.00014 -0.00331 -0.00337 -0.01712 D10 -3.10456 -0.00054 -0.00413 -0.03545 -0.03967 3.13895 D11 -3.13920 -0.00005 -0.00031 -0.00770 -0.00795 3.13603 D12 0.05317 -0.00070 -0.00431 -0.03984 -0.04424 0.00892 D13 0.02344 -0.00012 0.00041 0.00575 0.00610 0.02954 D14 -3.10204 -0.00004 -0.00257 0.00982 0.00709 -3.09495 D15 3.10417 0.00084 0.00501 0.04479 0.04973 -3.12928 D16 -0.02131 0.00092 0.00203 0.04886 0.05072 0.02941 D17 1.17756 0.00194 0.00832 0.05827 0.06602 1.24358 D18 -2.92058 0.00069 -0.00377 0.01838 0.01473 -2.90585 D19 -0.79222 0.00084 0.00653 0.03902 0.04555 -0.74667 D20 -1.90620 0.00110 0.00389 0.02136 0.02461 -1.88159 D21 0.27885 -0.00015 -0.00820 -0.01853 -0.02668 0.25217 D22 2.40721 0.00000 0.00210 0.00211 0.00414 2.41135 D23 -0.02082 0.00008 -0.00043 -0.00295 -0.00337 -0.02419 D24 3.12170 0.00013 -0.00050 0.00227 0.00177 3.12346 D25 3.10707 -0.00002 0.00211 -0.00654 -0.00436 3.10271 D26 -0.03360 0.00003 0.00204 -0.00132 0.00078 -0.03282 D27 -2.25417 0.00054 -0.00006 0.00657 0.00664 -2.24753 D28 -0.10047 -0.00012 0.00371 0.01036 0.01416 -0.08631 D29 1.95176 0.00003 0.00095 0.00202 0.00295 1.95471 D30 0.90268 0.00064 -0.00288 0.01050 0.00765 0.91034 D31 3.05639 -0.00003 0.00089 0.01428 0.01517 3.07156 D32 -1.17457 0.00012 -0.00187 0.00595 0.00396 -1.17061 D33 0.00715 -0.00004 0.00015 -0.00258 -0.00240 0.00475 D34 -3.13142 -0.00009 -0.00002 -0.00239 -0.00240 -3.13382 D35 -3.13536 -0.00009 0.00022 -0.00776 -0.00751 3.14031 D36 0.00925 -0.00014 0.00005 -0.00757 -0.00751 0.00174 D37 -0.30083 -0.00099 0.00686 -0.03938 -0.03278 -0.33361 D38 0.61447 0.00201 0.00690 -0.02678 -0.01996 0.59451 D39 1.90389 -0.00235 -0.00774 -0.08878 -0.09676 1.80713 D40 2.81919 0.00066 -0.00770 -0.07618 -0.08394 2.73525 D41 -2.44447 -0.00135 -0.00110 -0.05522 -0.05666 -2.50113 D42 -1.52917 0.00165 -0.00106 -0.04262 -0.04384 -1.57301 D43 -0.03747 -0.00078 -0.00264 -0.08627 -0.08883 -0.12630 D44 2.12118 0.00038 -0.00021 -0.07081 -0.07114 2.05005 D45 -2.13290 -0.00134 0.00195 -0.07851 -0.07635 -2.20925 D46 0.22128 0.00098 -0.00207 0.09767 0.09539 0.31667 D47 -1.67296 0.00090 -0.00411 0.09484 0.09048 -1.58248 Item Value Threshold Converged? Maximum Force 0.006536 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.084803 0.001800 NO RMS Displacement 0.024403 0.001200 NO Predicted change in Energy=-9.146242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.712377 -1.188412 0.357401 2 6 0 -6.408644 -0.895142 0.740939 3 6 0 -5.780344 0.329700 0.395763 4 6 0 -6.502635 1.255586 -0.374170 5 6 0 -7.832837 0.949337 -0.742905 6 6 0 -8.436880 -0.252290 -0.390194 7 1 0 -3.742085 -0.275476 0.336331 8 1 0 -8.164870 -2.136709 0.639265 9 1 0 -5.864746 -1.630687 1.333572 10 6 0 -4.373503 0.425356 0.921990 11 6 0 -6.025689 2.598344 -0.909685 12 1 0 -8.404388 1.672121 -1.326381 13 1 0 -9.459698 -0.462567 -0.694670 14 1 0 -6.741817 3.402981 -0.644990 15 16 0 -3.540167 2.019252 0.914181 16 8 0 -4.748642 2.968520 -0.489878 17 1 0 -4.357719 0.042438 1.963671 18 1 0 -5.953655 2.540850 -2.022437 19 8 0 -4.563878 3.143618 1.171433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390263 0.000000 3 C 2.457415 1.419206 0.000000 4 C 2.823437 2.424445 1.404195 0.000000 5 C 2.407313 2.762648 2.427600 1.413928 0.000000 6 C 1.400045 2.409660 2.830834 2.452600 1.390388 7 H 4.073956 2.767351 2.127034 3.235676 4.404449 8 H 1.087871 2.153174 3.439248 3.911232 3.397693 9 H 2.135945 1.089985 2.174794 3.413775 3.852489 10 C 3.751145 2.432754 1.505080 2.627264 3.874716 11 C 4.334738 3.882739 2.628904 1.522253 2.452106 12 H 3.390671 3.853265 3.413720 2.167227 1.090657 13 H 2.164910 3.399563 3.918466 3.434967 2.154641 14 H 4.798715 4.528318 3.384177 2.177580 2.687058 15 S 5.292112 4.092904 2.853373 3.319525 4.724158 16 O 5.175103 4.381598 2.968525 2.454389 3.695049 17 H 3.917758 2.565233 2.136520 3.396747 4.497162 18 H 4.760685 4.432753 3.281297 2.161034 2.775147 19 O 5.416842 4.460949 3.162213 3.116461 4.377859 6 7 8 9 10 6 C 0.000000 7 H 4.750735 0.000000 8 H 2.164442 4.808013 0.000000 9 H 3.389281 2.708649 2.455339 0.000000 10 C 4.323431 1.110338 4.584601 2.573037 0.000000 11 C 3.769593 3.876370 5.421814 4.789866 3.287344 12 H 2.140295 5.319288 4.292822 4.943044 4.780966 13 H 1.087695 5.812837 2.501742 4.289750 5.410303 14 H 4.037222 4.846899 5.861958 5.479213 4.114680 15 S 5.553296 2.374964 6.223782 4.347598 1.798615 16 O 4.897617 3.495610 6.245714 5.071821 2.932880 17 H 4.718803 1.768703 4.582262 2.338269 1.109944 18 H 4.078266 4.287951 5.818392 5.354664 3.954977 19 O 5.382473 3.614269 6.413439 4.951014 2.736314 11 12 13 14 15 11 C 0.000000 12 H 2.586452 0.000000 13 H 4.605196 2.463663 0.000000 14 H 1.109208 2.494857 4.725654 0.000000 15 S 3.136822 5.366681 6.617302 3.820508 0.000000 16 O 1.394316 3.967981 5.831669 2.045865 2.081562 17 H 4.191773 5.464050 5.775119 4.876709 2.382775 18 H 1.116562 2.691705 4.803730 1.806054 3.836758 19 O 2.601013 4.811850 6.360501 2.847820 1.542194 16 17 18 19 16 O 0.000000 17 H 3.838578 0.000000 18 H 1.995920 4.967709 0.000000 19 O 1.680699 3.207407 3.534914 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 2.974916 -0.877463 -0.135899 2 6 0 1.717453 -1.452187 0.010080 3 6 0 0.540961 -0.667563 0.129982 4 6 0 0.668398 0.730799 0.119575 5 6 0 1.952162 1.299911 -0.045506 6 6 0 3.094520 0.517062 -0.169383 7 1 0 -0.684720 -1.968070 1.283524 8 1 0 3.856918 -1.507870 -0.226020 9 1 0 1.642575 -2.539541 0.021029 10 6 0 -0.700354 -1.506441 0.273818 11 6 0 -0.431203 1.769834 0.288510 12 1 0 2.055002 2.385398 -0.071488 13 1 0 4.069679 0.984036 -0.288046 14 1 0 -0.393773 2.517256 -0.530209 15 16 0 -2.311101 -0.731935 0.072196 16 8 0 -1.719518 1.242142 0.365364 17 1 0 -0.641654 -2.352357 -0.442391 18 1 0 -0.283118 2.300964 1.259428 19 8 0 -2.223533 0.383787 -0.988868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1044848 0.7428701 0.5801541 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 342.8005748930 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001030 0.000682 -0.001476 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) = 0.453854925109E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-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 0.001182880 0.000225928 0.000257018 2 6 -0.001062486 0.000927106 0.000530842 3 6 -0.001358707 -0.000445449 0.000669541 4 6 0.000784965 0.001511908 0.000495228 5 6 0.000209134 -0.001049336 -0.000243489 6 6 0.000464206 0.000961826 -0.000456553 7 1 0.002169506 -0.000025419 -0.001528803 8 1 -0.000302558 0.000008138 -0.000119655 9 1 0.000488596 0.000303560 -0.000278813 10 6 -0.003472297 -0.001055495 -0.003253806 11 6 0.002192679 -0.005545335 -0.004367523 12 1 0.000303821 0.000349278 0.000004013 13 1 -0.000144024 -0.000198213 0.000261870 14 1 0.001441865 0.000213050 0.001206689 15 16 -0.004192935 0.004287995 0.001380536 16 8 -0.003585835 0.000411377 0.002652931 17 1 0.000352660 -0.000066215 0.002032131 18 1 -0.001143352 0.000627659 0.000662529 19 8 0.005671882 -0.001442363 0.000095314 ------------------------------------------------------------------- Cartesian Forces: Max 0.005671882 RMS 0.001875285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004927032 RMS 0.001078942 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.74D-04 DEPred=-9.15D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 4.0363D+00 8.6652D-01 Trust test= 7.36D-01 RLast= 2.89D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00919 0.01922 0.01994 0.02073 0.02115 Eigenvalues --- 0.02150 0.02182 0.02255 0.02415 0.02742 Eigenvalues --- 0.03063 0.03794 0.06368 0.06914 0.08673 Eigenvalues --- 0.10726 0.11711 0.12047 0.12347 0.13081 Eigenvalues --- 0.15850 0.16000 0.16001 0.16031 0.17384 Eigenvalues --- 0.18176 0.20625 0.21999 0.22333 0.22714 Eigenvalues --- 0.23565 0.24144 0.24455 0.24814 0.33650 Eigenvalues --- 0.33669 0.33685 0.33698 0.36649 0.39217 Eigenvalues --- 0.39911 0.42120 0.45010 0.48432 0.50978 Eigenvalues --- 0.52489 0.54654 0.61111 0.69748 0.77760 Eigenvalues --- 0.89968 RFO step: Lambda=-6.95939958D-04 EMin= 9.18568377D-03 Quartic linear search produced a step of -0.17233. Iteration 1 RMS(Cart)= 0.01461427 RMS(Int)= 0.00017592 Iteration 2 RMS(Cart)= 0.00017060 RMS(Int)= 0.00006666 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62722 -0.00079 0.00002 -0.00072 -0.00070 2.62651 R2 2.64570 0.00013 -0.00108 0.00471 0.00362 2.64933 R3 2.05578 0.00009 -0.00030 0.00153 0.00123 2.05701 R4 2.68191 -0.00131 -0.00195 0.00414 0.00219 2.68410 R5 2.05977 -0.00011 -0.00007 0.00031 0.00024 2.06001 R6 2.65354 -0.00165 -0.00107 -0.00154 -0.00263 2.65092 R7 2.84419 -0.00059 -0.00200 -0.00059 -0.00263 2.84156 R8 2.67194 -0.00080 -0.00138 0.00371 0.00233 2.67427 R9 2.87664 -0.00262 -0.00149 -0.00369 -0.00517 2.87147 R10 2.62745 -0.00085 0.00005 -0.00092 -0.00087 2.62659 R11 2.06104 0.00007 -0.00015 0.00105 0.00091 2.06195 R12 2.05545 0.00010 -0.00033 0.00164 0.00131 2.05676 R13 2.09824 0.00206 -0.00237 0.00801 0.00564 2.10387 R14 3.39889 0.00158 0.00041 0.00807 0.00847 3.40736 R15 2.09749 0.00194 0.00707 -0.01584 -0.00877 2.08872 R16 2.09610 -0.00049 0.00028 -0.00235 -0.00207 2.09403 R17 2.63488 -0.00135 -0.00100 -0.00144 -0.00241 2.63247 R18 2.11000 -0.00077 -0.00123 -0.00006 -0.00130 2.10870 R19 3.93358 -0.00034 0.00120 -0.01009 -0.00888 3.92470 R20 2.91432 -0.00480 0.00148 -0.01047 -0.00899 2.90534 A1 2.08466 -0.00006 -0.00017 0.00059 0.00042 2.08507 A2 2.09724 0.00035 -0.00025 0.00274 0.00249 2.09973 A3 2.10129 -0.00029 0.00042 -0.00333 -0.00291 2.09838 A4 2.12953 -0.00018 0.00022 -0.00166 -0.00146 2.12807 A5 2.06642 0.00067 -0.00027 0.00480 0.00451 2.07093 A6 2.08717 -0.00049 0.00005 -0.00302 -0.00299 2.08418 A7 2.06542 0.00035 0.00003 0.00124 0.00129 2.06671 A8 1.96452 0.00038 -0.00116 0.00622 0.00507 1.96959 A9 2.25313 -0.00073 0.00091 -0.00722 -0.00626 2.24687 A10 2.07613 0.00027 0.00026 0.00060 0.00083 2.07696 A11 2.23109 -0.00007 0.00132 -0.00692 -0.00553 2.22556 A12 1.97586 -0.00021 -0.00158 0.00635 0.00473 1.98059 A13 2.12910 -0.00023 -0.00006 -0.00102 -0.00108 2.12802 A14 2.08173 -0.00035 0.00051 -0.00361 -0.00310 2.07862 A15 2.07234 0.00058 -0.00045 0.00465 0.00420 2.07654 A16 2.08117 -0.00016 -0.00025 0.00045 0.00020 2.08137 A17 2.10230 -0.00022 0.00043 -0.00298 -0.00256 2.09975 A18 2.09971 0.00038 -0.00018 0.00254 0.00236 2.10207 A19 1.88286 0.00064 0.00692 -0.01451 -0.00748 1.87538 A20 2.08046 0.00125 -0.00067 0.01408 0.01347 2.09393 A21 1.89600 0.00006 -0.00071 0.00255 0.00183 1.89782 A22 1.86876 -0.00111 0.00226 -0.01804 -0.01567 1.85309 A23 1.84334 0.00053 -0.00571 0.01919 0.01344 1.85678 A24 1.87885 -0.00142 -0.00305 -0.00199 -0.00506 1.87379 A25 1.93226 0.00010 -0.00220 -0.00145 -0.00378 1.92848 A26 1.99899 0.00064 -0.00142 0.00925 0.00784 2.00683 A27 1.90221 0.00026 0.00167 0.00938 0.01096 1.91317 A28 1.90380 -0.00183 0.00113 -0.02633 -0.02519 1.87861 A29 1.89318 0.00002 -0.00027 0.00109 0.00086 1.89404 A30 1.82827 0.00083 0.00132 0.00859 0.00968 1.83796 A31 1.70931 -0.00219 0.00048 -0.00994 -0.00941 1.69991 A32 1.91538 0.00286 -0.00058 0.02402 0.02356 1.93895 A33 0.92060 0.00200 -0.00228 0.00801 0.00605 0.92665 A34 2.23160 0.00079 0.00182 0.00357 0.00556 2.23715 D1 -0.00220 0.00000 0.00041 -0.00190 -0.00151 -0.00371 D2 3.12796 0.00010 -0.00037 0.01025 0.00989 3.13785 D3 -3.14079 0.00002 -0.00033 -0.00177 -0.00211 3.14029 D4 -0.01062 0.00011 -0.00111 0.01038 0.00929 -0.00133 D5 0.00848 0.00006 -0.00090 0.00092 0.00003 0.00851 D6 -3.13614 0.00008 -0.00090 0.00510 0.00420 -3.13193 D7 -3.13613 0.00005 -0.00016 0.00080 0.00064 -3.13549 D8 0.00244 0.00007 -0.00016 0.00498 0.00482 0.00725 D9 -0.01712 -0.00003 0.00058 0.00583 0.00641 -0.01071 D10 3.13895 -0.00006 0.00684 -0.01015 -0.00337 3.13559 D11 3.13603 -0.00013 0.00137 -0.00652 -0.00512 3.13091 D12 0.00892 -0.00016 0.00762 -0.02250 -0.01490 -0.00598 D13 0.02954 0.00000 -0.00105 -0.00862 -0.00966 0.01988 D14 -3.09495 0.00028 -0.00122 -0.01139 -0.01261 -3.10756 D15 -3.12928 0.00004 -0.00857 0.01054 0.00201 -3.12727 D16 0.02941 0.00032 -0.00874 0.00778 -0.00094 0.02847 D17 1.24358 0.00111 -0.01138 0.03921 0.02787 1.27145 D18 -2.90585 0.00107 -0.00254 0.01246 0.00987 -2.89598 D19 -0.74667 0.00013 -0.00785 0.02293 0.01509 -0.73157 D20 -1.88159 0.00107 -0.00424 0.02098 0.01676 -1.86483 D21 0.25217 0.00103 0.00460 -0.00578 -0.00125 0.25092 D22 2.41135 0.00009 -0.00071 0.00470 0.00398 2.41533 D23 -0.02419 0.00008 0.00058 0.00803 0.00859 -0.01560 D24 3.12346 0.00002 -0.00030 0.00256 0.00225 3.12571 D25 3.10271 -0.00016 0.00075 0.01029 0.01104 3.11375 D26 -0.03282 -0.00022 -0.00013 0.00481 0.00471 -0.02811 D27 -2.24753 0.00081 -0.00114 0.01814 0.01704 -2.23049 D28 -0.08631 -0.00107 -0.00244 -0.01120 -0.01362 -0.09993 D29 1.95471 0.00056 -0.00051 0.01180 0.01141 1.96612 D30 0.91034 0.00107 -0.00132 0.01554 0.01425 0.92459 D31 3.07156 -0.00080 -0.00261 -0.01379 -0.01641 3.05515 D32 -1.17061 0.00082 -0.00068 0.00921 0.00863 -1.16198 D33 0.00475 -0.00010 0.00041 -0.00406 -0.00364 0.00111 D34 -3.13382 -0.00012 0.00041 -0.00823 -0.00781 3.14156 D35 3.14031 -0.00005 0.00129 0.00136 0.00267 -3.14020 D36 0.00174 -0.00007 0.00129 -0.00281 -0.00150 0.00024 D37 -0.33361 -0.00089 0.00565 0.00600 0.01172 -0.32189 D38 0.59451 0.00022 0.00344 0.00885 0.01219 0.60670 D39 1.80713 -0.00007 0.01667 -0.01901 -0.00229 1.80484 D40 2.73525 0.00104 0.01446 -0.01616 -0.00182 2.73343 D41 -2.50113 -0.00066 0.00976 -0.00649 0.00338 -2.49775 D42 -1.57301 0.00045 0.00755 -0.00364 0.00384 -1.56917 D43 -0.12630 0.00046 0.01531 0.01372 0.02920 -0.09710 D44 2.05005 -0.00039 0.01226 -0.00231 0.01013 2.06017 D45 -2.20925 -0.00078 0.01316 -0.00878 0.00439 -2.20486 D46 0.31667 0.00011 -0.01644 -0.01421 -0.03058 0.28609 D47 -1.58248 -0.00493 -0.01559 -0.05112 -0.06659 -1.64906 Item Value Threshold Converged? Maximum Force 0.004927 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.078227 0.001800 NO RMS Displacement 0.014602 0.001200 NO Predicted change in Energy=-3.816740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.718716 -1.191208 0.362445 2 6 0 -6.415320 -0.898282 0.746049 3 6 0 -5.784232 0.323514 0.390554 4 6 0 -6.504754 1.247105 -0.381255 5 6 0 -7.834788 0.939774 -0.754398 6 6 0 -8.441263 -0.257804 -0.393984 7 1 0 -3.744245 -0.257611 0.316994 8 1 0 -8.176203 -2.136568 0.648591 9 1 0 -5.866894 -1.632018 1.336980 10 6 0 -4.380216 0.430606 0.918146 11 6 0 -6.022418 2.587977 -0.908837 12 1 0 -8.401729 1.663551 -1.342023 13 1 0 -9.465868 -0.469231 -0.694107 14 1 0 -6.731896 3.392372 -0.630449 15 16 0 -3.536449 2.024095 0.916700 16 8 0 -4.756691 2.971538 -0.471364 17 1 0 -4.360328 0.047832 1.954862 18 1 0 -5.950082 2.548636 -2.021670 19 8 0 -4.522482 3.172543 1.186002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389891 0.000000 3 C 2.457112 1.420364 0.000000 4 C 2.823502 2.425180 1.402805 0.000000 5 C 2.408712 2.764902 2.428060 1.415161 0.000000 6 C 1.401963 2.411292 2.830767 2.452546 1.389929 7 H 4.082902 2.780143 2.122420 3.220579 4.394788 8 H 1.088522 2.154892 3.440946 3.911977 3.398356 9 H 2.138522 1.090109 2.174088 3.412996 3.854943 10 C 3.752954 2.436639 1.503690 2.620835 3.871786 11 C 4.333108 3.879050 2.621630 1.519516 2.454610 12 H 3.394314 3.856015 3.413036 2.166799 1.091136 13 H 2.165662 3.400585 3.919104 3.436842 2.156235 14 H 4.792584 4.517154 3.370224 2.171604 2.692021 15 S 5.304406 4.105765 2.867287 3.331551 4.737515 16 O 5.176608 4.382767 2.968295 2.457134 3.699034 17 H 3.917879 2.565025 2.133205 3.390318 4.495278 18 H 4.774777 4.444993 3.285955 2.166242 2.783259 19 O 5.471424 4.510877 3.215855 3.176950 4.440922 6 7 8 9 10 6 C 0.000000 7 H 4.750523 0.000000 8 H 2.164942 4.825214 0.000000 9 H 3.392945 2.726721 2.461982 0.000000 10 C 4.322927 1.113321 4.590486 2.576830 0.000000 11 C 3.770193 3.845791 5.420858 4.782911 3.269396 12 H 2.142883 5.304278 4.295848 4.946031 4.775048 13 H 1.088389 5.814128 2.499217 4.293017 5.410446 14 H 4.037529 4.811038 5.855864 5.464751 4.086638 15 S 5.566162 2.368334 6.237813 4.356004 1.803096 16 O 4.900072 3.474760 6.248208 5.069061 2.920412 17 H 4.718529 1.776362 4.586812 2.339533 1.105302 18 H 4.090410 4.267329 5.834128 5.363331 3.948804 19 O 5.442470 3.623090 6.467237 4.991397 2.758661 11 12 13 14 15 11 C 0.000000 12 H 2.589080 0.000000 13 H 4.609770 2.470009 0.000000 14 H 1.108111 2.506692 4.731875 0.000000 15 S 3.135378 5.376130 6.630941 3.804830 0.000000 16 O 1.393042 3.969279 5.836510 2.025795 2.076863 17 H 4.173207 5.460121 5.775026 4.847073 2.379532 18 H 1.115875 2.693672 4.819823 1.805165 3.838592 19 O 2.641946 4.869962 6.421401 2.868681 1.537438 16 17 18 19 16 O 0.000000 17 H 3.819913 0.000000 18 H 2.001618 4.959249 0.000000 19 O 1.685858 3.221997 3.566015 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 2.982663 -0.878530 -0.146958 2 6 0 1.726066 -1.453183 0.003157 3 6 0 0.551115 -0.666187 0.135677 4 6 0 0.678767 0.730763 0.125811 5 6 0 1.963281 1.301195 -0.039451 6 6 0 3.103609 0.517947 -0.173906 7 1 0 -0.685157 -1.940763 1.298326 8 1 0 3.865927 -1.507089 -0.245129 9 1 0 1.646880 -2.540300 0.018808 10 6 0 -0.694679 -1.496200 0.277661 11 6 0 -0.424737 1.761999 0.292423 12 1 0 2.062452 2.387572 -0.062379 13 1 0 4.079857 0.982354 -0.299833 14 1 0 -0.396653 2.497535 -0.535894 15 16 0 -2.314881 -0.730422 0.078457 16 8 0 -1.714761 1.239330 0.349181 17 1 0 -0.640354 -2.342282 -0.431483 18 1 0 -0.285291 2.307576 1.255791 19 8 0 -2.275998 0.377586 -0.986682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1144782 0.7358668 0.5765590 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 342.4430175553 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000691 -0.001193 -0.000122 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.449126810689E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -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 0.000799610 0.000771679 -0.000183642 2 6 -0.000310792 0.000964037 -0.000631036 3 6 -0.002436952 0.000265919 0.002073609 4 6 0.000607377 0.000462338 -0.000096666 5 6 0.000569342 -0.000634641 0.000164131 6 6 0.000869649 0.000507160 0.000165193 7 1 0.001616178 0.000098094 -0.000236915 8 1 0.000025802 0.000332580 -0.000086192 9 1 0.000001711 0.000399267 -0.000041229 10 6 -0.001150991 0.000262925 -0.005234108 11 6 0.001222360 -0.001999354 -0.002532963 12 1 0.000283298 -0.000100533 0.000068501 13 1 0.000320506 -0.000044264 0.000133373 14 1 -0.000886201 0.000776208 0.000516788 15 16 -0.008595758 0.006955924 -0.003102675 16 8 0.002279358 -0.004603865 -0.003528059 17 1 0.000537383 -0.001292335 0.003593439 18 1 -0.000825564 0.000032266 0.001039590 19 8 0.005073683 -0.003153405 0.007918859 ------------------------------------------------------------------- Cartesian Forces: Max 0.008595758 RMS 0.002466201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008536844 RMS 0.001686469 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.73D-04 DEPred=-3.82D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.0363D+00 3.4559D-01 Trust test= 1.24D+00 RLast= 1.15D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00775 0.01466 0.02000 0.02028 0.02077 Eigenvalues --- 0.02130 0.02155 0.02186 0.02325 0.02537 Eigenvalues --- 0.03039 0.03702 0.05152 0.06792 0.08641 Eigenvalues --- 0.09948 0.11657 0.12187 0.12387 0.12438 Eigenvalues --- 0.15725 0.16000 0.16001 0.16025 0.17380 Eigenvalues --- 0.19661 0.21994 0.22137 0.22397 0.22703 Eigenvalues --- 0.23959 0.24427 0.24728 0.29157 0.33650 Eigenvalues --- 0.33678 0.33685 0.33868 0.36744 0.39204 Eigenvalues --- 0.39925 0.42236 0.46451 0.48433 0.50501 Eigenvalues --- 0.53859 0.54685 0.64143 0.68799 0.85252 Eigenvalues --- 1.08591 RFO step: Lambda=-1.54992371D-03 EMin= 7.75054380D-03 Quartic linear search produced a step of 0.42095. Iteration 1 RMS(Cart)= 0.03920781 RMS(Int)= 0.00114191 Iteration 2 RMS(Cart)= 0.00113736 RMS(Int)= 0.00040208 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00040208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62651 -0.00139 -0.00030 -0.00463 -0.00491 2.62160 R2 2.64933 -0.00098 0.00153 0.00740 0.00889 2.65822 R3 2.05701 -0.00032 0.00052 0.00191 0.00243 2.05944 R4 2.68410 -0.00210 0.00092 0.00361 0.00458 2.68868 R5 2.06001 -0.00029 0.00010 -0.00084 -0.00074 2.05927 R6 2.65092 -0.00139 -0.00111 -0.01016 -0.01125 2.63967 R7 2.84156 -0.00054 -0.00111 0.00326 0.00212 2.84368 R8 2.67427 -0.00155 0.00098 0.00354 0.00451 2.67878 R9 2.87147 -0.00200 -0.00218 -0.00871 -0.01087 2.86060 R10 2.62659 -0.00134 -0.00037 -0.00497 -0.00539 2.62120 R11 2.06195 -0.00025 0.00038 0.00094 0.00133 2.06327 R12 2.05676 -0.00033 0.00055 0.00211 0.00266 2.05942 R13 2.10387 0.00099 0.00237 0.02306 0.02543 2.12930 R14 3.40736 -0.00022 0.00356 0.01277 0.01629 3.42365 R15 2.08872 0.00383 -0.00369 -0.01534 -0.01903 2.06969 R16 2.09403 0.00126 -0.00087 0.00119 0.00031 2.09434 R17 2.63247 -0.00027 -0.00101 -0.00559 -0.00656 2.62591 R18 2.10870 -0.00109 -0.00055 0.00069 0.00014 2.10884 R19 3.92470 -0.00040 -0.00374 -0.05750 -0.06120 3.86350 R20 2.90534 -0.00422 -0.00378 -0.02562 -0.02940 2.87594 A1 2.08507 0.00005 0.00018 0.00157 0.00177 2.08684 A2 2.09973 0.00009 0.00105 0.00640 0.00744 2.10717 A3 2.09838 -0.00013 -0.00122 -0.00798 -0.00922 2.08916 A4 2.12807 -0.00019 -0.00062 -0.00509 -0.00568 2.12239 A5 2.07093 0.00035 0.00190 0.01248 0.01424 2.08517 A6 2.08418 -0.00016 -0.00126 -0.00738 -0.00878 2.07541 A7 2.06671 0.00031 0.00054 0.00396 0.00436 2.07107 A8 1.96959 0.00004 0.00214 0.01276 0.01455 1.98415 A9 2.24687 -0.00035 -0.00264 -0.01656 -0.01943 2.22744 A10 2.07696 0.00009 0.00035 0.00272 0.00306 2.08002 A11 2.22556 0.00024 -0.00233 -0.01936 -0.02157 2.20399 A12 1.98059 -0.00034 0.00199 0.01655 0.01842 1.99901 A13 2.12802 -0.00026 -0.00046 -0.00399 -0.00447 2.12355 A14 2.07862 -0.00004 -0.00131 -0.00795 -0.00926 2.06936 A15 2.07654 0.00029 0.00177 0.01194 0.01370 2.09024 A16 2.08137 0.00000 0.00008 0.00104 0.00107 2.08244 A17 2.09975 -0.00012 -0.00108 -0.00720 -0.00826 2.09149 A18 2.10207 0.00012 0.00099 0.00615 0.00716 2.10923 A19 1.87538 -0.00015 -0.00315 -0.03283 -0.03576 1.83962 A20 2.09393 0.00062 0.00567 0.02262 0.02817 2.12209 A21 1.89782 0.00116 0.00077 0.00282 0.00331 1.90113 A22 1.85309 0.00009 -0.00660 -0.03403 -0.04073 1.81236 A23 1.85678 -0.00006 0.00566 0.04651 0.05234 1.90912 A24 1.87379 -0.00173 -0.00213 -0.00073 -0.00297 1.87082 A25 1.92848 0.00019 -0.00159 -0.00183 -0.00379 1.92469 A26 2.00683 -0.00076 0.00330 0.01398 0.01690 2.02373 A27 1.91317 -0.00035 0.00461 0.01283 0.01689 1.93006 A28 1.87861 -0.00011 -0.01060 -0.04881 -0.05945 1.81916 A29 1.89404 -0.00010 0.00036 0.00285 0.00341 1.89744 A30 1.83796 0.00120 0.00408 0.02096 0.02428 1.86224 A31 1.69991 -0.00187 -0.00396 -0.02574 -0.02989 1.67002 A32 1.93895 0.00194 0.00992 0.05414 0.06558 2.00453 A33 0.92665 0.00854 0.00255 0.05137 0.05599 0.98264 A34 2.23715 0.00114 0.00234 0.01295 0.01551 2.25267 D1 -0.00371 0.00024 -0.00063 -0.00091 -0.00166 -0.00536 D2 3.13785 0.00005 0.00416 0.01685 0.02100 -3.12434 D3 3.14029 0.00019 -0.00089 0.00117 0.00025 3.14054 D4 -0.00133 0.00000 0.00391 0.01894 0.02290 0.02157 D5 0.00851 0.00010 0.00001 0.00321 0.00331 0.01182 D6 -3.13193 -0.00012 0.00177 0.00781 0.00964 -3.12229 D7 -3.13549 0.00015 0.00027 0.00115 0.00145 -3.13404 D8 0.00725 -0.00007 0.00203 0.00575 0.00778 0.01503 D9 -0.01071 -0.00044 0.00270 0.00624 0.00905 -0.00166 D10 3.13559 0.00034 -0.00142 -0.02607 -0.02799 3.10760 D11 3.13091 -0.00025 -0.00216 -0.01165 -0.01348 3.11743 D12 -0.00598 0.00053 -0.00627 -0.04396 -0.05052 -0.05650 D13 0.01988 0.00031 -0.00407 -0.01360 -0.01772 0.00216 D14 -3.10756 0.00117 -0.00531 -0.00561 -0.01113 -3.11869 D15 -3.12727 -0.00061 0.00085 0.02468 0.02522 -3.10205 D16 0.02847 0.00025 -0.00039 0.03267 0.03182 0.06029 D17 1.27145 0.00120 0.01173 0.09878 0.11029 1.38175 D18 -2.89598 0.00164 0.00415 0.04035 0.04410 -2.85188 D19 -0.73157 0.00077 0.00635 0.06000 0.06631 -0.66526 D20 -1.86483 0.00209 0.00705 0.06226 0.06916 -1.79567 D21 0.25092 0.00252 -0.00053 0.00384 0.00297 0.25389 D22 2.41533 0.00165 0.00167 0.02348 0.02518 2.44051 D23 -0.01560 0.00002 0.00361 0.01655 0.02009 0.00449 D24 3.12571 0.00017 0.00095 0.01065 0.01165 3.13737 D25 3.11375 -0.00072 0.00465 0.00937 0.01394 3.12770 D26 -0.02811 -0.00057 0.00198 0.00348 0.00551 -0.02261 D27 -2.23049 -0.00058 0.00717 0.03336 0.04064 -2.18985 D28 -0.09993 -0.00114 -0.00573 -0.02248 -0.02842 -0.12835 D29 1.96612 -0.00035 0.00480 0.02287 0.02802 1.99414 D30 0.92459 0.00024 0.00600 0.04105 0.04706 0.97165 D31 3.05515 -0.00032 -0.00691 -0.01478 -0.02200 3.03315 D32 -1.16198 0.00047 0.00363 0.03057 0.03444 -1.12754 D33 0.00111 -0.00023 -0.00153 -0.01118 -0.01264 -0.01153 D34 3.14156 -0.00001 -0.00329 -0.01579 -0.01905 3.12251 D35 -3.14020 -0.00038 0.00112 -0.00529 -0.00410 3.13888 D36 0.00024 -0.00016 -0.00063 -0.00990 -0.01051 -0.01027 D37 -0.32189 -0.00276 0.00493 -0.03090 -0.02542 -0.34731 D38 0.60670 0.00549 0.00513 0.00780 0.01228 0.61898 D39 1.80484 -0.00245 -0.00096 -0.08862 -0.08911 1.71573 D40 2.73343 0.00579 -0.00077 -0.04992 -0.05141 2.68201 D41 -2.49775 -0.00327 0.00142 -0.05177 -0.04993 -2.54769 D42 -1.56917 0.00498 0.00162 -0.01307 -0.01224 -1.58140 D43 -0.09710 -0.00058 0.01229 -0.01907 -0.00619 -0.10329 D44 2.06017 -0.00094 0.00426 -0.04941 -0.04460 2.01557 D45 -2.20486 -0.00053 0.00185 -0.05827 -0.05666 -2.26152 D46 0.28609 0.00221 -0.01287 0.03793 0.02412 0.31022 D47 -1.64906 -0.00039 -0.02803 -0.04208 -0.06851 -1.71758 Item Value Threshold Converged? Maximum Force 0.008537 0.000450 NO RMS Force 0.001686 0.000300 NO Maximum Displacement 0.157240 0.001800 NO RMS Displacement 0.039249 0.001200 NO Predicted change in Energy=-8.185605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.732800 -1.197374 0.374391 2 6 0 -6.428449 -0.910939 0.750155 3 6 0 -5.793884 0.305375 0.373018 4 6 0 -6.511079 1.224861 -0.395991 5 6 0 -7.843287 0.920425 -0.772796 6 6 0 -8.454730 -0.265215 -0.392818 7 1 0 -3.747699 -0.174403 0.240002 8 1 0 -8.204707 -2.134053 0.670390 9 1 0 -5.865135 -1.641094 1.330704 10 6 0 -4.397571 0.451882 0.914585 11 6 0 -5.999024 2.551934 -0.913835 12 1 0 -8.396016 1.647991 -1.370497 13 1 0 -9.485637 -0.477826 -0.675104 14 1 0 -6.673492 3.373102 -0.599105 15 16 0 -3.559218 2.057436 0.955547 16 8 0 -4.747479 2.942366 -0.453287 17 1 0 -4.366023 0.044232 1.930635 18 1 0 -5.942028 2.542615 -2.028291 19 8 0 -4.466317 3.245503 1.241532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387290 0.000000 3 C 2.453089 1.422787 0.000000 4 C 2.820162 2.425308 1.396853 0.000000 5 C 2.411082 2.770386 2.427185 1.417548 0.000000 6 C 1.406667 2.414366 2.827044 2.449105 1.387079 7 H 4.116498 2.826510 2.105885 3.162071 4.358697 8 H 1.089807 2.158115 3.442572 3.909967 3.397535 9 H 2.144666 1.089718 2.170479 3.407700 3.859945 10 C 3.759735 2.451282 1.504809 2.604232 3.865197 11 C 4.326987 3.865845 2.597133 1.513765 2.466377 12 H 3.403026 3.862202 3.407866 2.163721 1.091837 13 H 2.166016 3.400786 3.916759 3.438756 2.159158 14 H 4.791563 4.498172 3.336117 2.163925 2.722904 15 S 5.324501 4.133512 2.898757 3.351614 4.757437 16 O 5.170555 4.372858 2.954905 2.462395 3.711382 17 H 3.911351 2.561149 2.129120 3.377623 4.490837 18 H 4.792417 4.459081 3.285343 2.173637 2.796883 19 O 5.582204 4.622491 3.340824 3.308403 4.568088 6 7 8 9 10 6 C 0.000000 7 H 4.750247 0.000000 8 H 2.164596 4.887778 0.000000 9 H 3.401407 2.797204 2.480447 0.000000 10 C 4.322508 1.126777 4.608793 2.589874 0.000000 11 C 3.773364 3.719236 5.416020 4.757874 3.212164 12 H 2.149339 5.246110 4.301822 4.951760 4.758135 13 H 1.089797 5.818368 2.488819 4.299359 5.411089 14 H 4.056194 4.674307 5.855338 5.433209 4.000575 15 S 5.583801 2.351304 6.263422 4.374599 1.811716 16 O 4.902646 3.345812 6.243805 5.043797 2.862869 17 H 4.712931 1.813384 4.590058 2.334005 1.095230 18 H 4.107597 4.164423 5.854384 5.365835 3.926453 19 O 5.559108 3.635276 6.575818 5.083648 2.813528 11 12 13 14 15 11 C 0.000000 12 H 2.602157 0.000000 13 H 4.625247 2.487960 0.000000 14 H 1.108276 2.556979 4.769023 0.000000 15 S 3.113161 5.382633 6.648986 3.721105 0.000000 16 O 1.389571 3.978505 5.847825 1.978970 2.044475 17 H 4.128713 5.450721 5.768264 4.775497 2.377965 18 H 1.115952 2.693530 4.848850 1.807573 3.849217 19 O 2.734198 4.981694 6.536838 2.876778 1.521881 16 17 18 19 16 O 0.000000 17 H 3.771972 0.000000 18 H 2.016776 4.939514 0.000000 19 O 1.744522 3.276134 3.655615 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 2.997194 -0.878790 -0.170404 2 6 0 1.747456 -1.454031 0.007992 3 6 0 0.576904 -0.660550 0.164580 4 6 0 0.701901 0.730450 0.138281 5 6 0 1.984407 1.305688 -0.045354 6 6 0 3.117894 0.522266 -0.204869 7 1 0 -0.702495 -1.821426 1.368846 8 1 0 3.884680 -1.500260 -0.287974 9 1 0 1.657914 -2.539226 0.050673 10 6 0 -0.686410 -1.466971 0.299394 11 6 0 -0.417683 1.733896 0.314672 12 1 0 2.070070 2.393917 -0.068319 13 1 0 4.094891 0.978536 -0.362832 14 1 0 -0.442273 2.436475 -0.542098 15 16 0 -2.319615 -0.718200 0.066370 16 8 0 -1.703207 1.208502 0.362583 17 1 0 -0.628607 -2.332263 -0.369529 18 1 0 -0.275388 2.319443 1.253946 19 8 0 -2.381159 0.362030 -1.003881 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436274 0.7208011 0.5713308 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 341.7820127110 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001811 -0.002433 -0.000638 Ang= 0.36 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) = 0.419885005727E-01 A.U. after 19 cycles NFock= 18 Conv=0.64D-08 -V/T= 1.0012 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 -0.001172153 0.001233202 -0.001105065 2 6 0.002611496 0.001287480 -0.002700577 3 6 -0.002776655 0.001800191 0.009074593 4 6 0.000684885 -0.000088997 -0.002543551 5 6 0.001724424 0.001469647 0.000153719 6 6 0.000868056 -0.001389517 0.001512985 7 1 -0.000525517 0.000783771 0.005860521 8 1 0.000876287 0.000793938 -0.000022359 9 1 -0.001084497 0.000215428 0.000654791 10 6 0.003916165 0.001735906 -0.013768723 11 6 0.002250028 0.001904898 -0.006375040 12 1 -0.000161472 -0.000925909 0.000347781 13 1 0.001162915 0.000406162 -0.000247055 14 1 -0.004257199 0.001665182 -0.000512943 15 16 -0.033081212 0.021435011 -0.019002112 16 8 0.011708925 -0.018404031 -0.013137714 17 1 0.001816099 -0.004228783 0.005742563 18 1 -0.001856604 -0.001462638 0.001933711 19 8 0.017296031 -0.008230940 0.034134474 ------------------------------------------------------------------- Cartesian Forces: Max 0.034134474 RMS 0.008991625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033918869 RMS 0.006244705 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.92D-03 DEPred=-8.19D-04 R= 3.57D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 4.0363D+00 9.1128D-01 Trust test= 3.57D+00 RLast= 3.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.24764 0.00022 0.01809 0.02002 0.02039 Eigenvalues --- 0.02124 0.02155 0.02182 0.02264 0.02348 Eigenvalues --- 0.02695 0.03182 0.03839 0.06214 0.06892 Eigenvalues --- 0.08591 0.10669 0.11530 0.12426 0.12557 Eigenvalues --- 0.14678 0.15848 0.15999 0.16001 0.16021 Eigenvalues --- 0.17323 0.19491 0.21445 0.22000 0.22607 Eigenvalues --- 0.23217 0.24392 0.24674 0.24959 0.33647 Eigenvalues --- 0.33660 0.33685 0.33691 0.35290 0.38626 Eigenvalues --- 0.39861 0.42145 0.43878 0.48429 0.50434 Eigenvalues --- 0.52091 0.52985 0.54485 0.63832 0.67193 Eigenvalues --- 0.87350 RFO step: Lambda=-2.58123690D-01 EMin=-2.47637693D-01 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11284094 RMS(Int)= 0.03509837 Iteration 2 RMS(Cart)= 0.04637998 RMS(Int)= 0.00712692 Iteration 3 RMS(Cart)= 0.00470589 RMS(Int)= 0.00494988 Iteration 4 RMS(Cart)= 0.00004384 RMS(Int)= 0.00494972 Iteration 5 RMS(Cart)= 0.00000033 RMS(Int)= 0.00494972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62160 -0.00107 0.00000 -0.00209 -0.00211 2.61949 R2 2.65822 -0.00236 0.00000 0.00147 0.00175 2.65997 R3 2.05944 -0.00107 0.00000 -0.00619 -0.00619 2.05324 R4 2.68868 -0.00334 0.00000 -0.03139 -0.03170 2.65698 R5 2.05927 -0.00036 0.00000 -0.00375 -0.00375 2.05552 R6 2.63967 -0.00006 0.00000 -0.06439 -0.06708 2.57259 R7 2.84368 -0.00298 0.00000 -0.02054 -0.02402 2.81965 R8 2.67878 -0.00254 0.00000 -0.01852 -0.01850 2.66028 R9 2.86060 -0.00206 0.00000 -0.07135 -0.07019 2.79041 R10 2.62120 -0.00080 0.00000 -0.00207 -0.00177 2.61943 R11 2.06327 -0.00073 0.00000 -0.00380 -0.00380 2.05947 R12 2.05942 -0.00112 0.00000 -0.00629 -0.00629 2.05313 R13 2.12930 -0.00425 0.00000 0.01113 0.01113 2.14043 R14 3.42365 -0.00303 0.00000 -0.01191 -0.01217 3.41148 R15 2.06969 0.00695 0.00000 0.05533 0.05533 2.12502 R16 2.09434 0.00368 0.00000 0.01718 0.01718 2.11152 R17 2.62591 0.00209 0.00000 -0.03857 -0.03574 2.59017 R18 2.10884 -0.00201 0.00000 -0.01247 -0.01247 2.09637 R19 3.86350 -0.00019 0.00000 -0.30205 -0.30027 3.56323 R20 2.87594 -0.01032 0.00000 -0.15267 -0.15267 2.72326 A1 2.08684 0.00029 0.00000 0.00205 0.00167 2.08852 A2 2.10717 -0.00067 0.00000 -0.00017 0.00002 2.10719 A3 2.08916 0.00038 0.00000 -0.00187 -0.00168 2.08748 A4 2.12239 -0.00042 0.00000 -0.01847 -0.01946 2.10293 A5 2.08517 -0.00054 0.00000 0.01136 0.01184 2.09700 A6 2.07541 0.00097 0.00000 0.00730 0.00777 2.08318 A7 2.07107 0.00037 0.00000 0.01815 0.01981 2.09088 A8 1.98415 -0.00018 0.00000 0.01151 0.01501 1.99915 A9 2.22744 -0.00008 0.00000 -0.02834 -0.03433 2.19311 A10 2.08002 0.00007 0.00000 0.02143 0.02125 2.10127 A11 2.20399 -0.00034 0.00000 -0.07534 -0.07681 2.12718 A12 1.99901 0.00023 0.00000 0.05328 0.05434 2.05335 A13 2.12355 -0.00065 0.00000 -0.02342 -0.02372 2.09983 A14 2.06936 0.00103 0.00000 0.01003 0.01017 2.07953 A15 2.09024 -0.00037 0.00000 0.01344 0.01358 2.10382 A16 2.08244 0.00034 0.00000 0.00014 0.00007 2.08251 A17 2.09149 0.00027 0.00000 -0.00144 -0.00144 2.09005 A18 2.10923 -0.00060 0.00000 0.00137 0.00138 2.11062 A19 1.83962 -0.00325 0.00000 -0.04734 -0.05103 1.78858 A20 2.12209 0.00215 0.00000 0.06666 0.06538 2.18747 A21 1.90113 0.00411 0.00000 0.00898 0.01254 1.91367 A22 1.81236 0.00368 0.00000 0.03660 0.03776 1.85012 A23 1.90912 -0.00208 0.00000 -0.00769 -0.00741 1.90171 A24 1.87082 -0.00505 0.00000 -0.06028 -0.06048 1.81035 A25 1.92469 0.00098 0.00000 0.00834 0.00351 1.92820 A26 2.02373 -0.00475 0.00000 -0.03696 -0.03376 1.98997 A27 1.93006 -0.00208 0.00000 -0.02781 -0.02575 1.90432 A28 1.81916 0.00226 0.00000 -0.04124 -0.04256 1.77660 A29 1.89744 -0.00048 0.00000 0.00109 0.00159 1.89903 A30 1.86224 0.00451 0.00000 0.09991 0.09877 1.96101 A31 1.67002 -0.00558 0.00000 -0.13825 -0.14242 1.52760 A32 2.00453 0.01080 0.00000 0.32295 0.35443 2.35896 A33 0.98264 0.03392 0.00000 0.48622 0.47961 1.46225 A34 2.25267 0.00487 0.00000 0.16023 0.16306 2.41573 D1 -0.00536 0.00094 0.00000 0.01104 0.01139 0.00603 D2 -3.12434 -0.00005 0.00000 0.00123 0.00138 -3.12296 D3 3.14054 0.00069 0.00000 0.00810 0.00829 -3.13435 D4 0.02157 -0.00030 0.00000 -0.00172 -0.00172 0.01985 D5 0.01182 0.00039 0.00000 0.00602 0.00613 0.01795 D6 -3.12229 -0.00057 0.00000 -0.00484 -0.00506 -3.12736 D7 -3.13404 0.00065 0.00000 0.00893 0.00920 -3.12484 D8 0.01503 -0.00032 0.00000 -0.00192 -0.00200 0.01303 D9 -0.00166 -0.00195 0.00000 -0.02341 -0.02432 -0.02598 D10 3.10760 0.00146 0.00000 0.01638 0.01708 3.12467 D11 3.11743 -0.00099 0.00000 -0.01360 -0.01433 3.10310 D12 -0.05650 0.00243 0.00000 0.02619 0.02706 -0.02943 D13 0.00216 0.00161 0.00000 0.01853 0.01943 0.02159 D14 -3.11869 0.00448 0.00000 0.05721 0.05667 -3.06203 D15 -3.10205 -0.00235 0.00000 -0.02849 -0.02810 -3.13015 D16 0.06029 0.00053 0.00000 0.01020 0.00913 0.06942 D17 1.38175 0.00158 0.00000 0.03857 0.04080 1.42255 D18 -2.85188 0.00512 0.00000 0.08973 0.08911 -2.76277 D19 -0.66526 0.00372 0.00000 0.06814 0.06994 -0.59533 D20 -1.79567 0.00538 0.00000 0.08379 0.08630 -1.70936 D21 0.25389 0.00892 0.00000 0.13495 0.13461 0.38850 D22 2.44051 0.00752 0.00000 0.11336 0.11544 2.55594 D23 0.00449 -0.00032 0.00000 -0.00202 -0.00191 0.00257 D24 3.13737 0.00038 0.00000 0.00409 0.00438 -3.14144 D25 3.12770 -0.00288 0.00000 -0.03776 -0.03911 3.08859 D26 -0.02261 -0.00217 0.00000 -0.03165 -0.03282 -0.05542 D27 -2.18985 -0.00356 0.00000 -0.00781 -0.00687 -2.19672 D28 -0.12835 -0.00310 0.00000 -0.08040 -0.08036 -0.20870 D29 1.99414 -0.00225 0.00000 0.00339 0.00534 1.99948 D30 0.97165 -0.00080 0.00000 0.02956 0.02968 1.00133 D31 3.03315 -0.00034 0.00000 -0.04303 -0.04381 2.98934 D32 -1.12754 0.00051 0.00000 0.04076 0.04189 -1.08566 D33 -0.01153 -0.00070 0.00000 -0.01046 -0.01088 -0.02241 D34 3.12251 0.00027 0.00000 0.00049 0.00044 3.12295 D35 3.13888 -0.00142 0.00000 -0.01663 -0.01724 3.12164 D36 -0.01027 -0.00044 0.00000 -0.00568 -0.00592 -0.01619 D37 -0.34731 -0.00983 0.00000 -0.13975 -0.13248 -0.47979 D38 0.61898 0.02324 0.00000 0.27219 0.27349 0.89247 D39 1.71573 -0.00977 0.00000 -0.13136 -0.12537 1.59037 D40 2.68201 0.02331 0.00000 0.28057 0.28061 2.96262 D41 -2.54769 -0.01256 0.00000 -0.14860 -0.14310 -2.69078 D42 -1.58140 0.02052 0.00000 0.26334 0.26288 -1.31853 D43 -0.10329 -0.00283 0.00000 -0.00378 0.00244 -0.10085 D44 2.01557 -0.00278 0.00000 -0.04513 -0.04009 1.97548 D45 -2.26152 -0.00041 0.00000 -0.02053 -0.01761 -2.27913 D46 0.31022 0.00835 0.00000 0.09324 0.08377 0.39399 D47 -1.71758 -0.00136 0.00000 -0.29169 -0.26107 -1.97865 Item Value Threshold Converged? Maximum Force 0.033919 0.000450 NO RMS Force 0.006245 0.000300 NO Maximum Displacement 0.892800 0.001800 NO RMS Displacement 0.147942 0.001200 NO Predicted change in Energy=-1.768098D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.738221 -1.201320 0.373343 2 6 0 -6.440243 -0.885377 0.743351 3 6 0 -5.864661 0.336677 0.353275 4 6 0 -6.575802 1.203548 -0.418804 5 6 0 -7.893292 0.895228 -0.807323 6 6 0 -8.481275 -0.293729 -0.404776 7 1 0 -3.856227 -0.033786 0.091411 8 1 0 -8.189240 -2.141623 0.678234 9 1 0 -5.852884 -1.588348 1.329876 10 6 0 -4.471258 0.549657 0.842583 11 6 0 -5.983268 2.452940 -0.936811 12 1 0 -8.443961 1.603827 -1.425683 13 1 0 -9.503273 -0.534026 -0.684406 14 1 0 -6.612916 3.331265 -0.652903 15 16 0 -3.658361 2.152443 1.013740 16 8 0 -4.778620 2.776525 -0.368634 17 1 0 -4.350849 0.079738 1.857080 18 1 0 -5.926357 2.396429 -2.043262 19 8 0 -3.993867 3.406752 1.638945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386172 0.000000 3 C 2.424060 1.406013 0.000000 4 C 2.786055 2.394282 1.361357 0.000000 5 C 2.411127 2.772453 2.402980 1.407760 0.000000 6 C 1.407593 2.415379 2.796198 2.423399 1.386141 7 H 4.063557 2.797744 2.059035 3.031073 4.238948 8 H 1.086529 2.154387 3.413391 3.872575 3.393660 9 H 2.149242 1.087736 2.158613 3.372710 3.859927 10 C 3.736195 2.438457 1.492097 2.539247 3.814699 11 C 4.260279 3.765121 2.481322 1.476621 2.468081 12 H 3.406378 3.862089 3.379815 2.159641 1.089825 13 H 2.163220 3.397660 3.882577 3.414644 2.156366 14 H 4.781612 4.445156 3.246511 2.140878 2.756353 15 S 5.320065 4.127993 2.932742 3.385859 4.778232 16 O 5.013284 4.172173 2.766495 2.388857 3.665093 17 H 3.913678 2.556835 2.149202 3.375353 4.506991 18 H 4.697512 4.335844 3.160660 2.117453 2.765859 19 O 6.070936 5.020878 3.818137 3.969235 5.243805 6 7 8 9 10 6 C 0.000000 7 H 4.658845 0.000000 8 H 2.161691 4.854105 0.000000 9 H 3.404922 2.817286 2.487832 0.000000 10 C 4.283391 1.132665 4.592754 2.591797 0.000000 11 C 3.750639 3.430066 5.346465 4.635394 3.012458 12 H 2.155078 5.102025 4.303457 4.949421 4.694537 13 H 1.086470 5.721998 2.483513 4.300496 5.369101 14 H 4.085696 4.413265 5.848865 5.358325 3.815824 15 S 5.590746 2.381059 6.251434 4.348493 1.805275 16 O 4.810137 2.993376 6.075889 4.805319 2.553519 17 H 4.723969 1.837152 4.588830 2.305768 1.124511 18 H 4.055760 3.840340 5.755092 5.221293 3.722362 19 O 6.164996 3.775065 7.022007 5.338773 3.004178 11 12 13 14 15 11 C 0.000000 12 H 2.648585 0.000000 13 H 4.623431 2.498409 0.000000 14 H 1.117369 2.633241 4.826555 0.000000 15 S 3.049613 5.399420 6.653105 3.591199 0.000000 16 O 1.370660 3.990902 5.777699 1.937314 1.885581 17 H 4.012818 5.463785 5.777831 4.689284 2.342406 18 H 1.109353 2.710710 4.819583 1.810629 3.814262 19 O 3.391459 5.696123 7.161092 3.481046 1.441089 16 17 18 19 16 O 0.000000 17 H 3.522705 0.000000 18 H 2.065467 4.802285 0.000000 19 O 2.245751 3.353214 4.279476 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 2.986636 -0.965087 -0.204222 2 6 0 1.717036 -1.465731 0.038560 3 6 0 0.621537 -0.595417 0.177504 4 6 0 0.812980 0.750365 0.103260 5 6 0 2.096962 1.274908 -0.137643 6 6 0 3.179587 0.425583 -0.304844 7 1 0 -0.653054 -1.489461 1.524993 8 1 0 3.834855 -1.634352 -0.318919 9 1 0 1.561834 -2.538005 0.135057 10 6 0 -0.685049 -1.276390 0.413009 11 6 0 -0.285202 1.708535 0.340569 12 1 0 2.227116 2.355517 -0.192977 13 1 0 4.171713 0.818911 -0.508307 14 1 0 -0.384790 2.410669 -0.522915 15 16 0 -2.309676 -0.558410 0.090354 16 8 0 -1.528799 1.133459 0.378843 17 1 0 -0.708887 -2.252147 -0.145432 18 1 0 -0.063507 2.295760 1.255273 19 8 0 -2.933374 0.094923 -1.032542 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3088886 0.6723759 0.5550735 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 340.4151439183 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999507 0.025835 -0.014475 0.010475 Ang= 3.60 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) = -0.166400733614E-01 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 0.9995 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 -0.002827404 -0.000584701 -0.000787908 2 6 -0.005783524 -0.011752551 0.003604947 3 6 0.019521370 -0.011826552 0.027596546 4 6 -0.020664478 0.004603451 -0.015455970 5 6 -0.007791639 -0.000917208 -0.001701604 6 6 -0.000672401 -0.002094139 0.000780443 7 1 0.003132907 0.006403462 0.008274009 8 1 -0.000037507 -0.000830332 0.000357361 9 1 -0.001170077 -0.001256343 0.001130813 10 6 0.012732348 -0.008893127 0.016511909 11 6 -0.008478957 0.007265391 0.004893243 12 1 -0.000846205 -0.000444475 0.000148151 13 1 -0.000583390 0.000073459 -0.000532934 14 1 -0.004790093 0.002405752 -0.003124919 15 16 -0.049392099 0.016527918 -0.060748193 16 8 0.054447537 0.012713069 0.003067782 17 1 -0.000753893 -0.003231596 -0.007518083 18 1 0.009102546 0.002594871 -0.000447392 19 8 0.004854960 -0.010756351 0.023951799 ------------------------------------------------------------------- Cartesian Forces: Max 0.060748193 RMS 0.015371900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034316306 RMS 0.008778500 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.86D-02 DEPred=-1.77D-01 R= 3.32D-01 Trust test= 3.32D-01 RLast= 9.99D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.01711 0.01999 0.02023 0.02114 Eigenvalues --- 0.02155 0.02182 0.02185 0.02307 0.02461 Eigenvalues --- 0.02999 0.03425 0.03985 0.06222 0.07020 Eigenvalues --- 0.08737 0.10849 0.11705 0.12647 0.13020 Eigenvalues --- 0.15718 0.15996 0.16000 0.16019 0.16792 Eigenvalues --- 0.17404 0.19157 0.21789 0.21998 0.22655 Eigenvalues --- 0.24000 0.24488 0.24927 0.27408 0.33649 Eigenvalues --- 0.33674 0.33685 0.33714 0.36571 0.39793 Eigenvalues --- 0.40557 0.42507 0.44663 0.48412 0.50557 Eigenvalues --- 0.52517 0.53729 0.54419 0.66328 0.67906 Eigenvalues --- 0.86220 RFO step: Lambda=-2.84214042D-02 EMin= 3.30741252D-04 Quartic linear search produced a step of 0.01523. Iteration 1 RMS(Cart)= 0.04705989 RMS(Int)= 0.00698004 Iteration 2 RMS(Cart)= 0.00828374 RMS(Int)= 0.00178695 Iteration 3 RMS(Cart)= 0.00002990 RMS(Int)= 0.00178677 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00178677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61949 0.00391 -0.00003 0.00491 0.00495 2.62443 R2 2.65997 0.00295 0.00003 0.01164 0.01169 2.67165 R3 2.05324 0.00083 -0.00009 0.00255 0.00245 2.05570 R4 2.65698 0.01561 -0.00048 0.03474 0.03430 2.69128 R5 2.05552 0.00079 -0.00006 0.00088 0.00082 2.05635 R6 2.57259 0.03432 -0.00102 0.05208 0.05077 2.62336 R7 2.81965 0.00081 -0.00037 0.00332 0.00367 2.82333 R8 2.66028 0.00954 -0.00028 0.02215 0.02181 2.68209 R9 2.79041 0.03067 -0.00107 0.02503 0.02286 2.81327 R10 2.61943 0.00447 -0.00003 0.00525 0.00517 2.62460 R11 2.05947 0.00005 -0.00006 -0.00020 -0.00025 2.05922 R12 2.05313 0.00067 -0.00010 0.00234 0.00224 2.05537 R13 2.14043 -0.00708 0.00017 0.00936 0.00953 2.14996 R14 3.41148 -0.00209 -0.00019 -0.01468 -0.01425 3.39722 R15 2.12502 -0.00551 0.00084 -0.06632 -0.06548 2.05954 R16 2.11152 0.00380 0.00026 0.01276 0.01302 2.12454 R17 2.59017 0.01810 -0.00054 0.03373 0.03263 2.62280 R18 2.09637 0.00078 -0.00019 0.00718 0.00699 2.10336 R19 3.56323 -0.02846 -0.00457 -0.24670 -0.25091 3.31232 R20 2.72326 -0.00010 -0.00232 -0.05342 -0.05574 2.66752 A1 2.08852 0.00356 0.00003 0.00746 0.00751 2.09603 A2 2.10719 -0.00214 0.00000 -0.00312 -0.00313 2.10406 A3 2.08748 -0.00143 -0.00003 -0.00434 -0.00438 2.08310 A4 2.10293 -0.00109 -0.00030 -0.00900 -0.00923 2.09370 A5 2.09700 -0.00122 0.00018 -0.00153 -0.00139 2.09562 A6 2.08318 0.00232 0.00012 0.01050 0.01059 2.09377 A7 2.09088 -0.00293 0.00030 0.00167 0.00165 2.09253 A8 1.99915 0.01339 0.00023 0.04341 0.04333 2.04249 A9 2.19311 -0.01049 -0.00052 -0.04509 -0.04500 2.14811 A10 2.10127 -0.00596 0.00032 -0.01057 -0.00976 2.09151 A11 2.12718 0.00024 -0.00117 -0.02836 -0.03074 2.09644 A12 2.05335 0.00571 0.00083 0.03886 0.04040 2.09375 A13 2.09983 0.00146 -0.00036 -0.00112 -0.00165 2.09818 A14 2.07953 0.00024 0.00015 0.00094 0.00118 2.08071 A15 2.10382 -0.00170 0.00021 0.00017 0.00046 2.10429 A16 2.08251 0.00495 0.00000 0.01160 0.01151 2.09402 A17 2.09005 -0.00210 -0.00002 -0.00620 -0.00617 2.08388 A18 2.11062 -0.00285 0.00002 -0.00540 -0.00533 2.10529 A19 1.78858 0.00697 -0.00078 -0.01901 -0.01995 1.76864 A20 2.18747 -0.00787 0.00100 -0.01523 -0.01356 2.17391 A21 1.91367 0.00152 0.00019 0.00296 0.00218 1.91585 A22 1.85012 -0.00374 0.00057 -0.01804 -0.01837 1.83174 A23 1.90171 -0.00333 -0.00011 0.01240 0.01249 1.91421 A24 1.81035 0.00592 -0.00092 0.03809 0.03702 1.84736 A25 1.92820 -0.00351 0.00005 0.00915 0.01022 1.93842 A26 1.98997 0.01091 -0.00051 0.05376 0.05162 2.04159 A27 1.90432 0.00378 -0.00039 -0.00144 -0.00196 1.90236 A28 1.77660 -0.00023 -0.00065 -0.01339 -0.01452 1.76208 A29 1.89903 -0.00038 0.00002 -0.00656 -0.00695 1.89208 A30 1.96101 -0.01138 0.00150 -0.04362 -0.04148 1.91953 A31 1.52760 0.03033 -0.00217 0.06006 0.05576 1.58337 A32 2.35896 -0.00598 0.00540 0.05625 0.05158 2.41054 A33 1.46225 -0.00397 0.00730 0.14179 0.14217 1.60442 A34 2.41573 -0.02572 0.00248 -0.04583 -0.04232 2.37341 D1 0.00603 0.00053 0.00017 0.00133 0.00152 0.00754 D2 -3.12296 0.00057 0.00002 0.00447 0.00454 -3.11842 D3 -3.13435 0.00010 0.00013 -0.00049 -0.00039 -3.13475 D4 0.01985 0.00014 -0.00003 0.00265 0.00263 0.02248 D5 0.01795 -0.00021 0.00009 -0.00124 -0.00121 0.01675 D6 -3.12736 -0.00031 -0.00008 -0.00011 -0.00025 -3.12761 D7 -3.12484 0.00022 0.00014 0.00056 0.00068 -3.12416 D8 0.01303 0.00011 -0.00003 0.00169 0.00164 0.01467 D9 -0.02598 -0.00026 -0.00037 0.00125 0.00099 -0.02500 D10 3.12467 0.00256 0.00026 0.00264 0.00293 3.12760 D11 3.10310 -0.00033 -0.00022 -0.00195 -0.00211 3.10098 D12 -0.02943 0.00249 0.00041 -0.00057 -0.00017 -0.02961 D13 0.02159 -0.00015 0.00030 -0.00362 -0.00350 0.01809 D14 -3.06203 -0.00020 0.00086 -0.00352 -0.00276 -3.06478 D15 -3.13015 -0.00317 -0.00043 -0.00464 -0.00505 -3.13520 D16 0.06942 -0.00321 0.00014 -0.00454 -0.00431 0.06511 D17 1.42255 0.00246 0.00062 0.06791 0.06802 1.49057 D18 -2.76277 -0.00141 0.00136 0.01450 0.01620 -2.74657 D19 -0.59533 0.00214 0.00106 0.06208 0.06289 -0.53244 D20 -1.70936 0.00542 0.00131 0.06906 0.06973 -1.63964 D21 0.38850 0.00155 0.00205 0.01565 0.01790 0.40641 D22 2.55594 0.00509 0.00176 0.06323 0.06459 2.62054 D23 0.00257 0.00028 -0.00003 0.00350 0.00362 0.00620 D24 -3.14144 0.00003 0.00007 0.00169 0.00188 -3.13956 D25 3.08859 0.00017 -0.00060 0.00129 0.00057 3.08915 D26 -0.05542 -0.00009 -0.00050 -0.00051 -0.00118 -0.05660 D27 -2.19672 -0.00411 -0.00010 -0.02839 -0.02909 -2.22581 D28 -0.20870 -0.00007 -0.00122 -0.00659 -0.00776 -0.21647 D29 1.99948 -0.00387 0.00008 -0.02500 -0.02554 1.97394 D30 1.00133 -0.00379 0.00045 -0.02679 -0.02674 0.97459 D31 2.98934 0.00025 -0.00067 -0.00499 -0.00542 2.98393 D32 -1.08566 -0.00355 0.00064 -0.02341 -0.02319 -1.10885 D33 -0.02241 -0.00015 -0.00017 -0.00105 -0.00128 -0.02369 D34 3.12295 -0.00004 0.00001 -0.00219 -0.00225 3.12070 D35 3.12164 0.00011 -0.00026 0.00078 0.00048 3.12212 D36 -0.01619 0.00021 -0.00009 -0.00037 -0.00048 -0.01668 D37 -0.47979 -0.00981 -0.00202 -0.05157 -0.05729 -0.53708 D38 0.89247 0.01732 0.00416 0.20078 0.20566 1.09813 D39 1.59037 -0.00915 -0.00191 -0.10679 -0.11112 1.47924 D40 2.96262 0.01799 0.00427 0.14557 0.15183 3.11445 D41 -2.69078 -0.01183 -0.00218 -0.08388 -0.08892 -2.77971 D42 -1.31853 0.01531 0.00400 0.16847 0.17403 -1.14450 D43 -0.10085 0.00241 0.00004 -0.01849 -0.02107 -0.12192 D44 1.97548 0.00336 -0.00061 0.01019 0.00779 1.98327 D45 -2.27913 -0.00216 -0.00027 -0.02396 -0.02461 -2.30374 D46 0.39399 0.00132 0.00128 0.03905 0.04410 0.43808 D47 -1.97865 0.01284 -0.00397 0.01850 0.00484 -1.97381 Item Value Threshold Converged? Maximum Force 0.034316 0.000450 NO RMS Force 0.008778 0.000300 NO Maximum Displacement 0.169859 0.001800 NO RMS Displacement 0.049052 0.001200 NO Predicted change in Energy=-1.888230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.761090 -1.221657 0.387553 2 6 0 -6.460090 -0.919705 0.768287 3 6 0 -5.871016 0.314506 0.370841 4 6 0 -6.588561 1.200162 -0.421563 5 6 0 -7.914745 0.881360 -0.814003 6 6 0 -8.498511 -0.309548 -0.401772 7 1 0 -3.869071 0.056099 0.024185 8 1 0 -8.222728 -2.158745 0.691075 9 1 0 -5.885346 -1.631389 1.357600 10 6 0 -4.474989 0.580092 0.832067 11 6 0 -5.944489 2.445932 -0.921072 12 1 0 -8.468086 1.582998 -1.437654 13 1 0 -9.521042 -0.551653 -0.682510 14 1 0 -6.565505 3.349535 -0.672472 15 16 0 -3.741849 2.215351 0.974453 16 8 0 -4.728027 2.797260 -0.352632 17 1 0 -4.305018 0.093132 1.792158 18 1 0 -5.843077 2.382765 -2.027693 19 8 0 -3.951335 3.400323 1.712388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388789 0.000000 3 C 2.435663 1.424165 0.000000 4 C 2.809751 2.434355 1.388222 0.000000 5 C 2.426938 2.804192 2.429404 1.419299 0.000000 6 C 1.413778 2.428269 2.808932 2.434651 1.388876 7 H 4.112482 2.866925 2.048104 2.983822 4.213205 8 H 1.087828 2.155940 3.427837 3.897528 3.406222 9 H 2.151113 1.088171 2.181836 3.417253 3.892073 10 C 3.773904 2.488792 1.494041 2.534415 3.825210 11 C 4.296947 3.800959 2.493475 1.488718 2.518186 12 H 3.420134 3.893809 3.409472 2.170627 1.089690 13 H 2.165958 3.407301 3.896468 3.425842 2.156619 14 H 4.842404 4.507029 3.283629 2.164091 2.816446 15 S 5.320881 4.154505 2.917347 3.329150 4.731931 16 O 5.089110 4.251156 2.827349 2.452969 3.746826 17 H 3.955505 2.592004 2.126382 3.367587 4.521450 18 H 4.743843 4.370871 3.167245 2.129307 2.831796 19 O 6.134502 5.084074 3.873911 4.043440 5.332583 6 7 8 9 10 6 C 0.000000 7 H 4.663352 0.000000 8 H 2.165618 4.929970 0.000000 9 H 3.416327 2.948047 2.487109 0.000000 10 C 4.301459 1.137707 4.643991 2.675060 0.000000 11 C 3.792805 3.303358 5.384463 4.671231 2.951997 12 H 2.157709 5.061555 4.311883 4.981595 4.701307 13 H 1.087657 5.728312 2.480948 4.306526 5.388640 14 H 4.147129 4.313097 5.911582 5.421570 3.782025 15 S 5.558322 2.362533 6.268277 4.420271 1.797732 16 O 4.885818 2.897198 6.153393 4.886432 2.526534 17 H 4.749828 1.821305 4.650998 2.379128 1.089860 18 H 4.116248 3.676993 5.803426 5.251232 3.646851 19 O 6.237758 3.747083 7.084568 5.402259 3.000480 11 12 13 14 15 11 C 0.000000 12 H 2.716626 0.000000 13 H 4.672703 2.497137 0.000000 14 H 1.124260 2.706654 4.894340 0.000000 15 S 2.915100 5.343731 6.618226 3.460025 0.000000 16 O 1.387925 4.079185 5.856366 1.945155 1.752804 17 H 3.947804 5.475630 5.809185 4.667801 2.342993 18 H 1.113052 2.806857 4.893644 1.814709 3.668252 19 O 3.437824 5.798834 7.237077 3.538929 1.411591 16 17 18 19 16 O 0.000000 17 H 3.477265 0.000000 18 H 2.054500 4.711614 0.000000 19 O 2.287191 3.327006 4.313040 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 3.024614 -0.942321 -0.202423 2 6 0 1.767811 -1.475871 0.051556 3 6 0 0.643066 -0.612932 0.187687 4 6 0 0.810805 0.762046 0.095717 5 6 0 2.099547 1.300911 -0.155638 6 6 0 3.190751 0.456980 -0.316979 7 1 0 -0.659571 -1.372720 1.573540 8 1 0 3.889228 -1.592904 -0.314462 9 1 0 1.644056 -2.551416 0.161110 10 6 0 -0.680488 -1.257730 0.441852 11 6 0 -0.342374 1.672863 0.334192 12 1 0 2.220042 2.381761 -0.223969 13 1 0 4.177718 0.861852 -0.529046 14 1 0 -0.470511 2.394307 -0.518486 15 16 0 -2.270149 -0.499212 0.082035 16 8 0 -1.602786 1.093673 0.381478 17 1 0 -0.707320 -2.241451 -0.026516 18 1 0 -0.156909 2.256543 1.263603 19 8 0 -2.984306 -0.040207 -1.045744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3473836 0.6626134 0.5517866 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 339.7831504918 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008099 -0.000065 -0.006166 Ang= 1.17 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) = -0.358326986253E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9990 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 -0.001266676 0.004774995 -0.003115708 2 6 -0.001049289 0.006114738 -0.003841216 3 6 -0.002351501 -0.006039392 0.015447960 4 6 -0.008239451 -0.009112367 -0.002048699 5 6 0.006089257 0.001365291 0.003192487 6 6 0.004104356 -0.002166123 0.002826976 7 1 0.003596755 0.006067201 0.010141463 8 1 0.000164510 -0.000123378 0.000131308 9 1 -0.000509867 0.001187341 0.000354028 10 6 -0.001593518 -0.013174072 -0.000932385 11 6 -0.015986653 0.007483137 0.004157888 12 1 0.000092905 -0.000566636 0.000588584 13 1 0.000099153 0.000164179 -0.000389632 14 1 -0.003476149 -0.002378081 -0.003228170 15 16 -0.013095644 -0.010635608 -0.055263493 16 8 0.029236592 0.010448645 -0.012816111 17 1 0.002885850 -0.008727215 0.005956128 18 1 0.008011840 0.001830743 0.001931492 19 8 -0.006712469 0.013486602 0.036907101 ------------------------------------------------------------------- Cartesian Forces: Max 0.055263493 RMS 0.011500021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031611443 RMS 0.006889190 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.92D-02 DEPred=-1.89D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 4.0363D+00 1.5366D+00 Trust test= 1.02D+00 RLast= 5.12D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.01810 0.02000 0.02022 0.02123 Eigenvalues --- 0.02157 0.02183 0.02271 0.02383 0.02807 Eigenvalues --- 0.03255 0.03910 0.05094 0.06034 0.06628 Eigenvalues --- 0.08509 0.09450 0.10831 0.12105 0.12858 Eigenvalues --- 0.13214 0.15729 0.16000 0.16002 0.16031 Eigenvalues --- 0.17291 0.18430 0.20821 0.21998 0.22557 Eigenvalues --- 0.23208 0.24094 0.24504 0.25087 0.33649 Eigenvalues --- 0.33672 0.33685 0.33716 0.36165 0.39212 Eigenvalues --- 0.40009 0.42144 0.46335 0.48461 0.50711 Eigenvalues --- 0.52586 0.54168 0.56930 0.63005 0.74009 Eigenvalues --- 0.86206 RFO step: Lambda=-3.16195605D-02 EMin= 4.20007434D-04 Quartic linear search produced a step of 0.34359. Iteration 1 RMS(Cart)= 0.08445380 RMS(Int)= 0.01162063 Iteration 2 RMS(Cart)= 0.01088476 RMS(Int)= 0.00401239 Iteration 3 RMS(Cart)= 0.00028535 RMS(Int)= 0.00400485 Iteration 4 RMS(Cart)= 0.00000385 RMS(Int)= 0.00400485 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00400485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62443 -0.00257 0.00170 0.00520 0.00703 2.63146 R2 2.67165 -0.00672 0.00402 -0.02260 -0.01846 2.65319 R3 2.05570 0.00007 0.00084 0.00009 0.00093 2.05663 R4 2.69128 -0.00775 0.01179 -0.01070 0.00111 2.69239 R5 2.05635 -0.00085 0.00028 -0.00127 -0.00098 2.05536 R6 2.62336 0.00620 0.01744 0.05740 0.07464 2.69800 R7 2.82333 -0.00348 0.00126 -0.00818 -0.00566 2.81767 R8 2.68209 -0.00778 0.00749 -0.01629 -0.00894 2.67315 R9 2.81327 0.01327 0.00785 0.05230 0.05896 2.87223 R10 2.62460 -0.00263 0.00178 0.00564 0.00744 2.63203 R11 2.05922 -0.00075 -0.00009 -0.00301 -0.00309 2.05612 R12 2.05537 -0.00003 0.00077 -0.00064 0.00013 2.05551 R13 2.14996 -0.00808 0.00327 -0.05029 -0.04702 2.10294 R14 3.39722 0.00437 -0.00490 0.02306 0.01734 3.41457 R15 2.05954 0.00960 -0.02250 0.06584 0.04334 2.10288 R16 2.12454 -0.00071 0.00447 -0.00509 -0.00061 2.12393 R17 2.62280 0.00991 0.01121 0.04944 0.06049 2.68328 R18 2.10336 -0.00129 0.00240 -0.00530 -0.00290 2.10046 R19 3.31232 -0.00405 -0.08621 -0.09983 -0.18501 3.12731 R20 2.66752 0.03161 -0.01915 0.09853 0.07938 2.74690 A1 2.09603 0.00016 0.00258 0.00057 0.00322 2.09925 A2 2.10406 -0.00032 -0.00108 -0.00814 -0.00927 2.09479 A3 2.08310 0.00016 -0.00150 0.00757 0.00601 2.08911 A4 2.09370 0.00095 -0.00317 0.00691 0.00373 2.09743 A5 2.09562 -0.00013 -0.00048 -0.01033 -0.01083 2.08478 A6 2.09377 -0.00082 0.00364 0.00355 0.00718 2.10094 A7 2.09253 -0.00089 0.00057 -0.00695 -0.00689 2.08564 A8 2.04249 0.00392 0.01489 0.02347 0.03701 2.07950 A9 2.14811 -0.00305 -0.01546 -0.01729 -0.03357 2.11454 A10 2.09151 -0.00199 -0.00335 -0.01540 -0.01790 2.07361 A11 2.09644 0.00811 -0.01056 0.04858 0.03508 2.13152 A12 2.09375 -0.00611 0.01388 -0.03269 -0.01669 2.07706 A13 2.09818 0.00146 -0.00057 0.01140 0.01047 2.10865 A14 2.08071 -0.00044 0.00040 0.00560 0.00619 2.08690 A15 2.10429 -0.00102 0.00016 -0.01703 -0.01672 2.08757 A16 2.09402 0.00032 0.00395 0.00351 0.00743 2.10145 A17 2.08388 0.00018 -0.00212 0.00646 0.00435 2.08823 A18 2.10529 -0.00050 -0.00183 -0.00997 -0.01179 2.09350 A19 1.76864 0.00835 -0.00685 0.13014 0.12761 1.89624 A20 2.17391 -0.01003 -0.00466 -0.10169 -0.10662 2.06729 A21 1.91585 0.00340 0.00075 0.00821 0.00669 1.92254 A22 1.83174 -0.00353 -0.00631 0.00778 0.00165 1.83339 A23 1.91421 -0.00399 0.00429 -0.09626 -0.09257 1.82164 A24 1.84736 0.00522 0.01272 0.04155 0.05777 1.90513 A25 1.93842 -0.00482 0.00351 -0.04470 -0.04017 1.89824 A26 2.04159 0.00386 0.01773 0.03719 0.05001 2.09159 A27 1.90236 0.00555 -0.00067 0.05124 0.05232 1.95468 A28 1.76208 0.00284 -0.00499 0.04070 0.03594 1.79803 A29 1.89208 -0.00003 -0.00239 -0.00738 -0.00961 1.88247 A30 1.91953 -0.00809 -0.01425 -0.08360 -0.09536 1.82416 A31 1.58337 0.02125 0.01916 0.16878 0.19721 1.78057 A32 2.41054 -0.02345 0.01772 -0.20139 -0.18996 2.22058 A33 1.60442 -0.00315 0.04885 -0.06027 0.01527 1.61968 A34 2.37341 -0.02175 -0.01454 -0.13559 -0.15317 2.22024 D1 0.00754 0.00034 0.00052 0.00628 0.00678 0.01433 D2 -3.11842 0.00049 0.00156 -0.00322 -0.00043 -3.11885 D3 -3.13475 -0.00002 -0.00013 -0.00193 -0.00262 -3.13737 D4 0.02248 0.00012 0.00090 -0.01143 -0.00983 0.01264 D5 0.01675 -0.00034 -0.00041 -0.00745 -0.00872 0.00803 D6 -3.12761 -0.00027 -0.00009 -0.00870 -0.00900 -3.13661 D7 -3.12416 0.00002 0.00023 0.00067 0.00066 -3.12350 D8 0.01467 0.00009 0.00056 -0.00058 0.00038 0.01505 D9 -0.02500 -0.00001 0.00034 -0.00418 -0.00221 -0.02721 D10 3.12760 0.00264 0.00101 0.07194 0.07558 -3.08000 D11 3.10098 -0.00015 -0.00073 0.00518 0.00491 3.10589 D12 -0.02961 0.00251 -0.00006 0.08130 0.08270 0.05309 D13 0.01809 -0.00029 -0.00120 0.00328 -0.00022 0.01786 D14 -3.06478 -0.00040 -0.00095 -0.00513 -0.01044 -3.07522 D15 -3.13520 -0.00307 -0.00174 -0.07736 -0.07915 3.06883 D16 0.06511 -0.00318 -0.00148 -0.08577 -0.08937 -0.02426 D17 1.49057 0.00206 0.02337 -0.08613 -0.06391 1.42666 D18 -2.74657 -0.00118 0.00557 -0.02040 -0.02202 -2.76859 D19 -0.53244 0.00108 0.02161 -0.04486 -0.02638 -0.55882 D20 -1.63964 0.00479 0.02396 -0.00746 0.01502 -1.62462 D21 0.40641 0.00155 0.00615 0.05827 0.05691 0.46332 D22 2.62054 0.00382 0.02219 0.03381 0.05255 2.67309 D23 0.00620 0.00026 0.00124 -0.00472 -0.00201 0.00418 D24 -3.13956 -0.00009 0.00065 -0.01097 -0.01012 3.13351 D25 3.08915 0.00086 0.00019 0.00644 0.00965 3.09881 D26 -0.05660 0.00050 -0.00040 0.00018 0.00155 -0.05506 D27 -2.22581 -0.00297 -0.00999 -0.04738 -0.05664 -2.28245 D28 -0.21647 -0.00029 -0.00267 -0.00283 -0.00688 -0.22335 D29 1.97394 -0.00351 -0.00877 -0.04350 -0.05206 1.92188 D30 0.97459 -0.00322 -0.00919 -0.05639 -0.06685 0.90774 D31 2.98393 -0.00054 -0.00186 -0.01183 -0.01708 2.96684 D32 -1.10885 -0.00376 -0.00797 -0.05251 -0.06227 -1.17111 D33 -0.02369 0.00004 -0.00044 0.00662 0.00633 -0.01736 D34 3.12070 -0.00002 -0.00077 0.00785 0.00659 3.12729 D35 3.12212 0.00040 0.00017 0.01291 0.01438 3.13650 D36 -0.01668 0.00034 -0.00017 0.01414 0.01464 -0.00203 D37 -0.53708 -0.00563 -0.01969 -0.02848 -0.04736 -0.58444 D38 1.09813 0.01143 0.07066 0.05281 0.11469 1.21282 D39 1.47924 -0.00363 -0.03818 0.09263 0.05650 1.53574 D40 3.11445 0.01342 0.05217 0.17392 0.21856 -2.95018 D41 -2.77971 -0.00743 -0.03055 0.00570 -0.02280 -2.80251 D42 -1.14450 0.00962 0.05979 0.08699 0.13925 -1.00525 D43 -0.12192 0.00375 -0.00724 0.10624 0.09633 -0.02559 D44 1.98327 0.00181 0.00268 0.09914 0.10085 2.08412 D45 -2.30374 0.00011 -0.00846 0.07908 0.07067 -2.23307 D46 0.43808 -0.00129 0.01515 -0.07658 -0.05541 0.38267 D47 -1.97381 0.02102 0.00166 0.11777 0.10448 -1.86933 Item Value Threshold Converged? Maximum Force 0.031611 0.000450 NO RMS Force 0.006889 0.000300 NO Maximum Displacement 0.428254 0.001800 NO RMS Displacement 0.083577 0.001200 NO Predicted change in Energy=-2.241886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.781565 -1.208376 0.415774 2 6 0 -6.475200 -0.930530 0.809839 3 6 0 -5.853042 0.289688 0.417527 4 6 0 -6.567045 1.208672 -0.409544 5 6 0 -7.888458 0.889212 -0.800468 6 6 0 -8.488577 -0.296879 -0.384571 7 1 0 -3.777992 0.008236 0.046574 8 1 0 -8.255786 -2.139458 0.720144 9 1 0 -5.932607 -1.655737 1.412044 10 6 0 -4.427867 0.529013 0.784705 11 6 0 -5.932249 2.486727 -0.932766 12 1 0 -8.446680 1.584148 -1.424417 13 1 0 -9.510142 -0.522158 -0.682571 14 1 0 -6.626675 3.346033 -0.726378 15 16 0 -3.823162 2.231297 0.823230 16 8 0 -4.698427 2.935523 -0.391957 17 1 0 -4.193919 0.036360 1.754694 18 1 0 -5.757222 2.445807 -2.029653 19 8 0 -4.177957 3.269243 1.777028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392507 0.000000 3 C 2.442007 1.424753 0.000000 4 C 2.828132 2.464045 1.427718 0.000000 5 C 2.427044 2.811022 2.446602 1.414570 0.000000 6 C 1.404010 2.425246 2.816641 2.441228 1.392812 7 H 4.200601 2.956143 2.126653 3.070490 4.288301 8 H 1.088320 2.154075 3.430088 3.916378 3.408817 9 H 2.147401 1.087650 2.186338 3.453337 3.898375 10 C 3.794986 2.514452 1.491047 2.542489 3.823377 11 C 4.346529 3.874159 2.580028 1.519918 2.529093 12 H 3.409820 3.899005 3.434434 2.168865 1.088053 13 H 2.159915 3.406601 3.904316 3.425220 2.153073 14 H 4.835382 4.546636 3.353844 2.161539 2.762889 15 S 5.259879 4.126819 2.838108 3.177167 4.578671 16 O 5.227816 4.421267 2.998140 2.544417 3.811899 17 H 4.026571 2.651767 2.145899 3.419060 4.572289 18 H 4.840571 4.469659 3.262931 2.193415 2.911366 19 O 5.906612 4.883735 3.678573 3.838592 5.106452 6 7 8 9 10 6 C 0.000000 7 H 4.740105 0.000000 8 H 2.160945 5.011678 0.000000 9 H 3.406949 3.045600 2.471815 0.000000 10 C 4.305656 1.112827 4.666676 2.725973 0.000000 11 C 3.818873 3.426783 5.434383 4.760056 3.007576 12 H 2.149721 5.142369 4.301259 4.986274 4.705782 13 H 1.087726 5.802629 2.481265 4.297810 5.393272 14 H 4.105401 4.455708 5.902291 5.483820 3.879914 15 S 5.442110 2.355257 6.225936 4.461558 1.806910 16 O 4.981337 3.099761 6.296586 5.085006 2.692402 17 H 4.809531 1.758255 4.722631 2.450232 1.112797 18 H 4.205820 3.764282 5.901598 5.357116 3.655393 19 O 5.997598 3.713302 6.855635 5.240938 2.925067 11 12 13 14 15 11 C 0.000000 12 H 2.716382 0.000000 13 H 4.681592 2.473421 0.000000 14 H 1.123935 2.627530 4.824852 0.000000 15 S 2.756268 5.181471 6.495437 3.391697 0.000000 16 O 1.419933 4.116016 5.932336 1.999624 1.654903 17 H 4.030946 5.530675 5.874898 4.798745 2.413055 18 H 1.111517 2.888243 4.970699 1.806898 3.453339 19 O 3.321574 5.595604 6.989745 3.502736 1.453596 16 17 18 19 16 O 0.000000 17 H 3.642497 0.000000 18 H 2.010701 4.750856 0.000000 19 O 2.255383 3.232999 4.202730 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 3.039075 -0.865667 -0.202568 2 6 0 1.806137 -1.466624 0.037825 3 6 0 0.635012 -0.667347 0.177624 4 6 0 0.741171 0.754446 0.102709 5 6 0 2.011149 1.331798 -0.131445 6 6 0 3.140015 0.531867 -0.291747 7 1 0 -0.695835 -1.500596 1.611917 8 1 0 3.931438 -1.478826 -0.312865 9 1 0 1.746914 -2.549111 0.125555 10 6 0 -0.659050 -1.327646 0.513227 11 6 0 -0.453227 1.667131 0.327591 12 1 0 2.105029 2.413724 -0.198391 13 1 0 4.107438 0.990233 -0.484472 14 1 0 -0.503503 2.410643 -0.513773 15 16 0 -2.194942 -0.459311 0.123413 16 8 0 -1.764197 1.122165 0.351658 17 1 0 -0.694491 -2.348436 0.071584 18 1 0 -0.369952 2.234799 1.279583 19 8 0 -2.744510 -0.193565 -1.195789 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2472384 0.6846897 0.5683392 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 339.6650374569 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.004998 0.007033 -0.012827 Ang= 1.77 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) = -0.543627368887E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132115 0.003036170 -0.001978436 2 6 0.004729142 0.015933818 -0.004605380 3 6 -0.012015864 0.003925485 -0.011744015 4 6 0.014674506 -0.012100905 0.007676481 5 6 0.010715849 0.004901826 0.004890917 6 6 0.002295066 -0.001350884 0.001775194 7 1 0.000295341 0.001209302 -0.000683936 8 1 -0.000234387 -0.000203045 0.000287998 9 1 0.000837375 0.001754019 0.000231760 10 6 -0.010380032 -0.005544535 0.009274418 11 6 -0.014900304 -0.001155641 0.004252963 12 1 0.000172961 0.000534238 -0.000626076 13 1 -0.000465715 -0.000136959 -0.000395969 14 1 0.002084140 -0.002271706 -0.000750348 15 16 0.013505566 0.011708246 -0.002020466 16 8 -0.011366893 -0.006475396 -0.033496179 17 1 -0.000214794 0.001942021 -0.000754324 18 1 0.000563016 -0.003136189 0.001626127 19 8 -0.000162860 -0.012569864 0.027039273 ------------------------------------------------------------------- Cartesian Forces: Max 0.033496179 RMS 0.008592343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028040201 RMS 0.007065457 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.85D-02 DEPred=-2.24D-02 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 4.0363D+00 1.8924D+00 Trust test= 8.27D-01 RLast= 6.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.01820 0.01998 0.02030 0.02120 Eigenvalues --- 0.02154 0.02184 0.02275 0.02394 0.02829 Eigenvalues --- 0.03158 0.03913 0.05020 0.05865 0.06942 Eigenvalues --- 0.07632 0.08480 0.10585 0.12265 0.12698 Eigenvalues --- 0.13434 0.15737 0.16000 0.16001 0.16026 Eigenvalues --- 0.17352 0.19495 0.20718 0.21998 0.22605 Eigenvalues --- 0.23870 0.24203 0.24583 0.25183 0.33649 Eigenvalues --- 0.33672 0.33685 0.33717 0.36833 0.39838 Eigenvalues --- 0.40867 0.42251 0.46908 0.48504 0.50775 Eigenvalues --- 0.53239 0.54071 0.56684 0.68688 0.73204 Eigenvalues --- 0.87247 RFO step: Lambda=-1.27807508D-02 EMin= 5.14642715D-04 Quartic linear search produced a step of 0.06764. Iteration 1 RMS(Cart)= 0.06280211 RMS(Int)= 0.00565052 Iteration 2 RMS(Cart)= 0.00573994 RMS(Int)= 0.00128305 Iteration 3 RMS(Cart)= 0.00006069 RMS(Int)= 0.00128249 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00128249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63146 -0.00208 0.00048 0.00371 0.00419 2.63564 R2 2.65319 -0.00601 -0.00125 -0.00537 -0.00665 2.64654 R3 2.05663 0.00036 0.00006 0.00427 0.00433 2.06096 R4 2.69239 -0.01785 0.00008 -0.01608 -0.01596 2.67643 R5 2.05536 -0.00062 -0.00007 -0.00073 -0.00080 2.05456 R6 2.69800 -0.02317 0.00505 -0.01784 -0.01255 2.68545 R7 2.81767 -0.00763 -0.00038 0.01551 0.01556 2.83323 R8 2.67315 -0.01214 -0.00060 -0.01329 -0.01390 2.65925 R9 2.87223 -0.01608 0.00399 0.01197 0.01577 2.88800 R10 2.63203 -0.00285 0.00050 0.00210 0.00256 2.63460 R11 2.05612 0.00061 -0.00021 0.00271 0.00250 2.05863 R12 2.05551 0.00057 0.00001 0.00472 0.00473 2.06023 R13 2.10294 0.00006 -0.00318 0.00480 0.00162 2.10456 R14 3.41457 -0.00044 0.00117 0.01655 0.01738 3.43195 R15 2.10288 -0.00156 0.00293 -0.05033 -0.04740 2.05548 R16 2.12393 -0.00316 -0.00004 -0.01304 -0.01308 2.11085 R17 2.68328 -0.00365 0.00409 0.02009 0.02406 2.70734 R18 2.10046 -0.00140 -0.00020 0.00688 0.00668 2.10715 R19 3.12731 0.02723 -0.01251 -0.02411 -0.03654 3.09077 R20 2.74690 0.00881 0.00537 0.02941 0.03478 2.78167 A1 2.09925 -0.00302 0.00022 -0.00315 -0.00291 2.09633 A2 2.09479 0.00151 -0.00063 0.00330 0.00266 2.09744 A3 2.08911 0.00151 0.00041 -0.00010 0.00029 2.08939 A4 2.09743 0.00217 0.00025 0.00523 0.00559 2.10302 A5 2.08478 0.00069 -0.00073 0.00604 0.00526 2.09004 A6 2.10094 -0.00286 0.00049 -0.01130 -0.01087 2.09007 A7 2.08564 0.00134 -0.00047 -0.00348 -0.00422 2.08142 A8 2.07950 -0.00484 0.00250 0.01671 0.01860 2.09810 A9 2.11454 0.00344 -0.00227 -0.01045 -0.01238 2.10216 A10 2.07361 0.00399 -0.00121 0.00706 0.00595 2.07956 A11 2.13152 0.00674 0.00237 0.00392 0.00608 2.13760 A12 2.07706 -0.01074 -0.00113 -0.01029 -0.01143 2.06563 A13 2.10865 -0.00012 0.00071 0.00100 0.00171 2.11036 A14 2.08690 -0.00043 0.00042 -0.00381 -0.00339 2.08351 A15 2.08757 0.00055 -0.00113 0.00283 0.00169 2.08926 A16 2.10145 -0.00438 0.00050 -0.00633 -0.00586 2.09559 A17 2.08823 0.00229 0.00029 0.00264 0.00294 2.09116 A18 2.09350 0.00209 -0.00080 0.00371 0.00292 2.09642 A19 1.89624 -0.00368 0.00863 -0.01081 -0.00093 1.89531 A20 2.06729 0.00246 -0.00721 -0.01535 -0.02366 2.04363 A21 1.92254 0.00330 0.00045 0.00136 0.00119 1.92373 A22 1.83339 0.00176 0.00011 -0.00558 -0.00612 1.82726 A23 1.82164 0.00089 -0.00626 0.02180 0.01541 1.83704 A24 1.90513 -0.00498 0.00391 0.01271 0.01792 1.92305 A25 1.89824 0.00080 -0.00272 0.00661 0.00416 1.90241 A26 2.09159 -0.00271 0.00338 0.01590 0.01852 2.11012 A27 1.95468 -0.00131 0.00354 0.00315 0.00688 1.96156 A28 1.79803 -0.00016 0.00243 -0.02535 -0.02251 1.77552 A29 1.88247 0.00114 -0.00065 0.01056 0.00971 1.89218 A30 1.82416 0.00268 -0.00645 -0.01274 -0.01917 1.80500 A31 1.78057 -0.01179 0.01334 0.01765 0.03239 1.81297 A32 2.22058 -0.02804 -0.01285 -0.16096 -0.17507 2.04551 A33 1.61968 0.02446 0.00103 0.09440 0.10484 1.72452 A34 2.22024 0.00048 -0.01036 -0.03616 -0.04705 2.17319 D1 0.01433 0.00018 0.00046 -0.00584 -0.00556 0.00877 D2 -3.11885 -0.00035 -0.00003 -0.00200 -0.00211 -3.12096 D3 -3.13737 0.00030 -0.00018 -0.00052 -0.00082 -3.13818 D4 0.01264 -0.00023 -0.00067 0.00331 0.00263 0.01528 D5 0.00803 0.00005 -0.00059 -0.00436 -0.00503 0.00300 D6 -3.13661 -0.00014 -0.00061 0.00372 0.00318 -3.13343 D7 -3.12350 -0.00007 0.00004 -0.00968 -0.00977 -3.13327 D8 0.01505 -0.00026 0.00003 -0.00159 -0.00156 0.01349 D9 -0.02721 -0.00058 -0.00015 0.01416 0.01437 -0.01283 D10 -3.08000 0.00010 0.00511 -0.02048 -0.01571 -3.09571 D11 3.10589 -0.00003 0.00033 0.01037 0.01100 3.11689 D12 0.05309 0.00065 0.00559 -0.02427 -0.01908 0.03402 D13 0.01786 0.00065 -0.00001 -0.01229 -0.01261 0.00525 D14 -3.07522 0.00142 -0.00071 -0.02879 -0.03039 -3.10562 D15 3.06883 -0.00048 -0.00535 0.02448 0.01916 3.08799 D16 -0.02426 0.00029 -0.00605 0.00799 0.00138 -0.02288 D17 1.42666 0.00338 -0.00432 0.08122 0.07642 1.50309 D18 -2.76859 0.00444 -0.00149 0.05428 0.05164 -2.71695 D19 -0.55882 0.00259 -0.00178 0.06051 0.05793 -0.50088 D20 -1.62462 0.00420 0.00102 0.04559 0.04553 -1.57909 D21 0.46332 0.00526 0.00385 0.01865 0.02074 0.48406 D22 2.67309 0.00341 0.00355 0.02488 0.02704 2.70013 D23 0.00418 -0.00035 -0.00014 0.00230 0.00222 0.00640 D24 3.13351 0.00011 -0.00068 0.00358 0.00286 3.13637 D25 3.09881 -0.00061 0.00065 0.01866 0.01974 3.11855 D26 -0.05506 -0.00015 0.00010 0.01994 0.02038 -0.03467 D27 -2.28245 -0.00069 -0.00383 -0.00040 -0.00383 -2.28628 D28 -0.22335 -0.00211 -0.00047 -0.01801 -0.01791 -0.24126 D29 1.92188 -0.00182 -0.00352 -0.01974 -0.02303 1.89886 D30 0.90774 -0.00032 -0.00452 -0.01739 -0.02194 0.88580 D31 2.96684 -0.00174 -0.00116 -0.03500 -0.03602 2.93082 D32 -1.17111 -0.00145 -0.00421 -0.03674 -0.04114 -1.21225 D33 -0.01736 0.00005 0.00043 0.00614 0.00672 -0.01064 D34 3.12729 0.00024 0.00045 -0.00196 -0.00152 3.12577 D35 3.13650 -0.00041 0.00097 0.00491 0.00611 -3.14057 D36 -0.00203 -0.00022 0.00099 -0.00320 -0.00213 -0.00416 D37 -0.58444 -0.00033 -0.00320 -0.04759 -0.05072 -0.63517 D38 1.21282 0.01105 0.00776 0.02794 0.03199 1.24481 D39 1.53574 -0.00215 0.00382 -0.07612 -0.07143 1.46432 D40 -2.95018 0.00923 0.01478 -0.00060 0.01129 -2.93889 D41 -2.80251 -0.00241 -0.00154 -0.04852 -0.04906 -2.85157 D42 -1.00525 0.00897 0.00942 0.02700 0.03366 -0.97159 D43 -0.02559 0.00103 0.00652 -0.01183 -0.00559 -0.03118 D44 2.08412 0.00028 0.00682 -0.01391 -0.00724 2.07688 D45 -2.23307 0.00242 0.00478 -0.01649 -0.01135 -2.24442 D46 0.38267 -0.00141 -0.00375 0.03873 0.03554 0.41822 D47 -1.86933 0.02311 0.00707 0.17384 0.17608 -1.69325 Item Value Threshold Converged? Maximum Force 0.028040 0.000450 NO RMS Force 0.007065 0.000300 NO Maximum Displacement 0.341328 0.001800 NO RMS Displacement 0.063973 0.001200 NO Predicted change in Energy=-7.120830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.788604 -1.187911 0.444602 2 6 0 -6.473232 -0.916929 0.820922 3 6 0 -5.836508 0.276090 0.399950 4 6 0 -6.547657 1.189130 -0.424722 5 6 0 -7.870679 0.888310 -0.798057 6 6 0 -8.488505 -0.283717 -0.364064 7 1 0 -3.753933 0.054960 -0.008584 8 1 0 -8.274917 -2.106711 0.774367 9 1 0 -5.928933 -1.632011 1.432855 10 6 0 -4.403769 0.533689 0.758763 11 6 0 -5.917356 2.474852 -0.958794 12 1 0 -8.420929 1.587971 -1.426105 13 1 0 -9.519049 -0.496703 -0.649043 14 1 0 -6.609379 3.328883 -0.760151 15 16 0 -3.861541 2.266329 0.805615 16 8 0 -4.684273 2.968105 -0.421453 17 1 0 -4.155351 0.037298 1.694182 18 1 0 -5.721378 2.428059 -2.055492 19 8 0 -4.358580 3.097128 1.914446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394723 0.000000 3 C 2.440486 1.416308 0.000000 4 C 2.818865 2.447989 1.421076 0.000000 5 C 2.421081 2.798721 2.438828 1.407216 0.000000 6 C 1.400489 2.422081 2.816059 2.437180 1.394169 7 H 4.246019 3.004535 2.133757 3.043749 4.273796 8 H 1.090614 2.159588 3.429835 3.909451 3.406769 9 H 2.152265 1.087229 2.171701 3.433984 3.885790 10 C 3.810474 2.528009 1.499281 2.535053 3.816924 11 C 4.345909 3.870473 2.585977 1.528265 2.521591 12 H 3.406597 3.888081 3.425600 2.161247 1.089378 13 H 2.160618 3.407989 3.906239 3.423671 2.158146 14 H 4.821144 4.532686 3.355996 2.166764 2.747492 15 S 5.242512 4.117559 2.833039 3.144727 4.532536 16 O 5.259220 4.453914 3.041265 2.576231 3.823684 17 H 4.032755 2.654374 2.135029 3.396999 4.554024 18 H 4.857894 4.475263 3.267020 2.208414 2.927706 19 O 5.682171 4.666926 3.526503 3.728837 4.956953 6 7 8 9 10 6 C 0.000000 7 H 4.759962 0.000000 8 H 2.159850 5.071995 0.000000 9 H 3.405617 3.107128 2.482456 0.000000 10 C 4.314390 1.113683 4.685908 2.733273 0.000000 11 C 3.817619 3.382185 5.436236 4.752520 3.001510 12 H 2.153071 5.112762 4.302798 4.975136 4.692838 13 H 1.090228 5.826756 2.483161 4.302576 5.404601 14 H 4.091317 4.408741 5.888501 5.466512 3.871037 15 S 5.411070 2.358951 6.213078 4.456972 1.816108 16 O 5.004980 3.085839 6.330598 5.113580 2.719921 17 H 4.807874 1.749532 4.734306 2.449587 1.087715 18 H 4.227487 3.700307 5.923918 5.356847 3.639336 19 O 5.803275 3.649442 6.611915 5.006266 2.812271 11 12 13 14 15 11 C 0.000000 12 H 2.696816 0.000000 13 H 4.679560 2.481040 0.000000 14 H 1.117016 2.599227 4.807664 0.000000 15 S 2.717167 5.121402 6.462026 3.336354 0.000000 16 O 1.432665 4.108125 5.952458 1.987690 1.635565 17 H 4.010563 5.507806 5.877510 4.783360 2.417531 18 H 1.115053 2.896455 4.995462 1.810508 3.416297 19 O 3.327539 5.471701 6.790990 3.503324 1.471999 16 17 18 19 16 O 0.000000 17 H 3.653122 0.000000 18 H 2.009309 4.714683 0.000000 19 O 2.362022 3.074472 4.250327 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 3.015340 -0.867011 -0.194240 2 6 0 1.783598 -1.459923 0.082382 3 6 0 0.621492 -0.664933 0.235440 4 6 0 0.726089 0.747550 0.119639 5 6 0 1.981908 1.322000 -0.150888 6 6 0 3.114256 0.524945 -0.312745 7 1 0 -0.748233 -1.396466 1.698871 8 1 0 3.906312 -1.484432 -0.314237 9 1 0 1.717060 -2.539539 0.192233 10 6 0 -0.687802 -1.303172 0.590749 11 6 0 -0.470257 1.677876 0.316726 12 1 0 2.065412 2.404064 -0.245275 13 1 0 4.078030 0.982781 -0.536628 14 1 0 -0.517296 2.395799 -0.537732 15 16 0 -2.197739 -0.410264 0.120584 16 8 0 -1.807004 1.162934 0.338402 17 1 0 -0.722868 -2.323439 0.215314 18 1 0 -0.402547 2.261922 1.264169 19 8 0 -2.532969 -0.362990 -1.311955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1843955 0.6988844 0.5822913 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 340.2175140451 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.016972 0.006206 -0.001612 Ang= 2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.641711996053E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462576 0.000989601 -0.000551549 2 6 0.005004114 0.009918035 -0.003172714 3 6 -0.004270147 0.007831209 -0.007708638 4 6 0.018649791 -0.000132204 0.003497556 5 6 0.005345593 0.004699409 0.001724553 6 6 0.000264259 -0.000589723 0.000923295 7 1 -0.000365103 -0.000300798 0.000030556 8 1 0.000704362 0.000628277 0.000105770 9 1 0.000225507 0.000502378 0.000748567 10 6 -0.013665435 -0.002223022 -0.008559223 11 6 -0.012409943 -0.000808883 0.003291738 12 1 -0.000317878 -0.000058569 -0.000377229 13 1 0.000850838 0.000262062 -0.000265979 14 1 -0.001455213 -0.001112700 -0.001174567 15 16 0.007394752 0.014504701 0.021240723 16 8 -0.012677952 -0.010416888 -0.028762070 17 1 0.002941342 -0.002099180 0.009411415 18 1 -0.000515800 -0.003648616 0.003758883 19 8 0.003834337 -0.017945091 0.005838913 ------------------------------------------------------------------- Cartesian Forces: Max 0.028762070 RMS 0.007768698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025274357 RMS 0.005853100 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.81D-03 DEPred=-7.12D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 4.0363D+00 1.0533D+00 Trust test= 1.38D+00 RLast= 3.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.01826 0.01997 0.02034 0.02122 Eigenvalues --- 0.02154 0.02184 0.02277 0.02395 0.02851 Eigenvalues --- 0.02897 0.03605 0.05317 0.05478 0.06892 Eigenvalues --- 0.07900 0.08401 0.10549 0.12215 0.12635 Eigenvalues --- 0.13459 0.15747 0.15997 0.16000 0.16018 Eigenvalues --- 0.17220 0.20445 0.20817 0.21998 0.22038 Eigenvalues --- 0.22686 0.24052 0.24404 0.26102 0.32927 Eigenvalues --- 0.33655 0.33685 0.33706 0.33821 0.37552 Eigenvalues --- 0.39859 0.41907 0.42431 0.48434 0.49351 Eigenvalues --- 0.50949 0.53880 0.54218 0.62149 0.72703 Eigenvalues --- 0.85971 RFO step: Lambda=-1.35993143D-02 EMin= 6.10979514D-04 Quartic linear search produced a step of 0.72728. Iteration 1 RMS(Cart)= 0.08964853 RMS(Int)= 0.01005239 Iteration 2 RMS(Cart)= 0.01000297 RMS(Int)= 0.00092694 Iteration 3 RMS(Cart)= 0.00015674 RMS(Int)= 0.00092035 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00092035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63564 -0.00230 0.00305 0.00510 0.00818 2.64383 R2 2.64654 -0.00280 -0.00484 -0.01082 -0.01564 2.63090 R3 2.06096 -0.00081 0.00315 -0.00516 -0.00200 2.05896 R4 2.67643 -0.01210 -0.01161 -0.04396 -0.05554 2.62089 R5 2.05456 0.00020 -0.00058 0.00254 0.00196 2.05652 R6 2.68545 -0.01449 -0.00913 -0.04650 -0.05564 2.62981 R7 2.83323 -0.01157 0.01132 -0.03152 -0.01992 2.81331 R8 2.65925 -0.00627 -0.01011 -0.02221 -0.03235 2.62691 R9 2.88800 -0.02125 0.01147 -0.05504 -0.04379 2.84421 R10 2.63460 -0.00181 0.00186 0.00730 0.00915 2.64375 R11 2.05863 0.00034 0.00182 0.00155 0.00337 2.06199 R12 2.06023 -0.00079 0.00344 -0.00541 -0.00198 2.05826 R13 2.10456 -0.00010 0.00118 -0.02648 -0.02530 2.07926 R14 3.43195 -0.00296 0.01264 -0.01040 0.00221 3.43416 R15 2.05548 0.00972 -0.03447 0.11141 0.07693 2.13242 R16 2.11085 -0.00016 -0.00951 -0.00062 -0.01013 2.10072 R17 2.70734 -0.00591 0.01750 -0.02455 -0.00715 2.70019 R18 2.10715 -0.00363 0.00486 -0.01714 -0.01228 2.09487 R19 3.09077 0.02527 -0.02658 0.05414 0.02763 3.11840 R20 2.78167 -0.00702 0.02529 -0.01159 0.01370 2.79538 A1 2.09633 -0.00157 -0.00212 -0.00427 -0.00642 2.08992 A2 2.09744 0.00030 0.00193 -0.00721 -0.00527 2.09217 A3 2.08939 0.00127 0.00021 0.01145 0.01167 2.10107 A4 2.10302 0.00094 0.00406 0.00299 0.00699 2.11001 A5 2.09004 0.00001 0.00382 -0.00545 -0.00165 2.08839 A6 2.09007 -0.00095 -0.00791 0.00264 -0.00529 2.08478 A7 2.08142 0.00178 -0.00307 0.00338 0.00011 2.08152 A8 2.09810 -0.00741 0.01353 -0.03412 -0.02069 2.07741 A9 2.10216 0.00558 -0.00901 0.02746 0.01772 2.11989 A10 2.07956 0.00225 0.00433 0.01566 0.02029 2.09986 A11 2.13760 0.00708 0.00442 0.02229 0.02567 2.16327 A12 2.06563 -0.00934 -0.00831 -0.03782 -0.04563 2.02000 A13 2.11036 -0.00092 0.00124 -0.00883 -0.00772 2.10263 A14 2.08351 0.00075 -0.00247 0.01566 0.01325 2.09676 A15 2.08926 0.00018 0.00123 -0.00688 -0.00558 2.08369 A16 2.09559 -0.00248 -0.00426 -0.00886 -0.01322 2.08237 A17 2.09116 0.00158 0.00213 0.01202 0.01420 2.10536 A18 2.09642 0.00090 0.00212 -0.00315 -0.00099 2.09543 A19 1.89531 -0.00246 -0.00068 0.06625 0.06619 1.96151 A20 2.04363 -0.00141 -0.01721 -0.02751 -0.04716 1.99647 A21 1.92373 0.00438 0.00086 -0.00264 -0.00410 1.91963 A22 1.82726 0.00384 -0.00445 0.06958 0.06502 1.89229 A23 1.83704 0.00022 0.01120 -0.05415 -0.04220 1.79484 A24 1.92305 -0.00447 0.01303 -0.04852 -0.03602 1.88703 A25 1.90241 0.00100 0.00303 -0.00364 0.00000 1.90241 A26 2.11012 -0.00692 0.01347 -0.05563 -0.04380 2.06632 A27 1.96156 -0.00185 0.00500 -0.01679 -0.01173 1.94983 A28 1.77552 0.00327 -0.01637 0.04549 0.02963 1.80515 A29 1.89218 0.00090 0.00706 0.01246 0.01908 1.91126 A30 1.80500 0.00462 -0.01394 0.02914 0.01483 1.81983 A31 1.81297 -0.01099 0.02356 -0.03422 -0.01103 1.80194 A32 2.04551 -0.01744 -0.12733 -0.08236 -0.20893 1.83658 A33 1.72452 0.01716 0.07625 0.07638 0.15876 1.88328 A34 2.17319 0.00479 -0.03422 0.05842 0.02262 2.19581 D1 0.00877 0.00021 -0.00404 0.00256 -0.00159 0.00718 D2 -3.12096 -0.00030 -0.00153 -0.01521 -0.01703 -3.13799 D3 -3.13818 0.00025 -0.00059 -0.00324 -0.00378 3.14122 D4 0.01528 -0.00026 0.00192 -0.02102 -0.01923 -0.00395 D5 0.00300 0.00004 -0.00366 -0.00947 -0.01302 -0.01003 D6 -3.13343 -0.00024 0.00231 -0.01271 -0.01031 3.13944 D7 -3.13327 0.00000 -0.00711 -0.00364 -0.01077 3.13915 D8 0.01349 -0.00028 -0.00113 -0.00687 -0.00805 0.00544 D9 -0.01283 -0.00047 0.01045 0.00450 0.01506 0.00223 D10 -3.09571 0.00026 -0.01142 0.06739 0.05510 -3.04061 D11 3.11689 0.00005 0.00800 0.02222 0.03050 -3.13580 D12 0.03402 0.00077 -0.01387 0.08511 0.07053 0.10455 D13 0.00525 0.00043 -0.00917 -0.00476 -0.01394 -0.00869 D14 -3.10562 0.00119 -0.02211 -0.00933 -0.03221 -3.13783 D15 3.08799 -0.00074 0.01393 -0.06992 -0.05632 3.03167 D16 -0.02288 0.00002 0.00100 -0.07449 -0.07459 -0.09747 D17 1.50309 0.00206 0.05558 -0.09440 -0.03906 1.46403 D18 -2.71695 0.00426 0.03755 0.02847 0.06534 -2.65161 D19 -0.50088 0.00081 0.04213 -0.06546 -0.02339 -0.52428 D20 -1.57909 0.00293 0.03311 -0.02991 0.00253 -1.57656 D21 0.48406 0.00513 0.01509 0.09296 0.10693 0.59099 D22 2.70013 0.00167 0.01967 -0.00096 0.01819 2.71832 D23 0.00640 -0.00017 0.00162 -0.00205 -0.00062 0.00579 D24 3.13637 0.00018 0.00208 -0.00666 -0.00460 3.13176 D25 3.11855 -0.00062 0.01436 0.00335 0.01737 3.13592 D26 -0.03467 -0.00027 0.01482 -0.00126 0.01338 -0.02129 D27 -2.28628 -0.00161 -0.00279 -0.03981 -0.04244 -2.32872 D28 -0.24126 -0.00112 -0.01303 -0.01981 -0.03272 -0.27397 D29 1.89886 -0.00223 -0.01675 -0.04227 -0.05887 1.83998 D30 0.88580 -0.00105 -0.01596 -0.04523 -0.06100 0.82480 D31 2.93082 -0.00056 -0.02620 -0.02523 -0.05127 2.87955 D32 -1.21225 -0.00167 -0.02992 -0.04769 -0.07743 -1.28968 D33 -0.01064 -0.00004 0.00489 0.00933 0.01430 0.00365 D34 3.12577 0.00024 -0.00110 0.01263 0.01164 3.13741 D35 -3.14057 -0.00039 0.00445 0.01381 0.01813 -3.12244 D36 -0.00416 -0.00011 -0.00155 0.01711 0.01548 0.01132 D37 -0.63517 0.00029 -0.03689 0.00468 -0.03077 -0.66594 D38 1.24481 0.00673 0.02327 0.04041 0.06218 1.30699 D39 1.46432 -0.00083 -0.05195 0.12443 0.07376 1.53807 D40 -2.93889 0.00561 0.00821 0.16016 0.16671 -2.77218 D41 -2.85157 -0.00058 -0.03568 0.07616 0.04055 -2.81101 D42 -0.97159 0.00586 0.02448 0.11189 0.13351 -0.83808 D43 -0.03118 -0.00094 -0.00406 0.09703 0.09301 0.06183 D44 2.07688 -0.00109 -0.00527 0.09630 0.09038 2.16725 D45 -2.24442 0.00250 -0.00825 0.13477 0.12717 -2.11725 D46 0.41822 0.00093 0.02585 -0.07638 -0.05127 0.36694 D47 -1.69325 0.01686 0.12806 -0.00518 0.12155 -1.57170 Item Value Threshold Converged? Maximum Force 0.025274 0.000450 NO RMS Force 0.005853 0.000300 NO Maximum Displacement 0.645539 0.001800 NO RMS Displacement 0.092246 0.001200 NO Predicted change in Energy=-1.099938D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.768150 -1.130502 0.472603 2 6 0 -6.450517 -0.833488 0.837262 3 6 0 -5.829497 0.321200 0.384976 4 6 0 -6.532974 1.193330 -0.440346 5 6 0 -7.839999 0.904045 -0.815010 6 6 0 -8.466204 -0.262202 -0.362281 7 1 0 -3.728207 0.026449 -0.030221 8 1 0 -8.239703 -2.042523 0.837272 9 1 0 -5.905054 -1.514915 1.487221 10 6 0 -4.387845 0.533023 0.690133 11 6 0 -5.961779 2.470852 -0.994398 12 1 0 -8.392041 1.594406 -1.454762 13 1 0 -9.491864 -0.480289 -0.656860 14 1 0 -6.700224 3.289408 -0.851442 15 16 0 -3.891441 2.278062 0.794627 16 8 0 -4.769179 2.993328 -0.405825 17 1 0 -4.122916 0.033723 1.666791 18 1 0 -5.716631 2.377388 -2.071461 19 8 0 -4.420350 2.755523 2.090956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399054 0.000000 3 C 2.423530 1.386915 0.000000 4 C 2.785558 2.397305 1.391635 0.000000 5 C 2.408837 2.771225 2.412840 1.390099 0.000000 6 C 1.392213 2.414180 2.801959 2.421166 1.399010 7 H 4.232318 2.983788 2.162102 3.065376 4.277021 8 H 1.089553 2.159388 3.406003 3.875045 3.401773 9 H 2.156004 1.088264 2.142889 3.382955 3.859488 10 C 3.773738 2.478631 1.488741 2.513079 3.784241 11 C 4.287753 3.809528 2.557572 1.505091 2.452503 12 H 3.395453 3.862326 3.401812 2.155466 1.091161 13 H 2.160939 3.406897 3.891111 3.406305 2.161030 14 H 4.735945 4.462325 3.331239 2.142549 2.643931 15 S 5.172126 4.028949 2.784454 3.111189 4.479951 16 O 5.174113 4.360812 2.981595 2.520349 3.736639 17 H 4.008646 2.618759 2.153627 3.404863 4.553406 18 H 4.794402 4.394198 3.205422 2.174614 2.873691 19 O 5.378478 4.309794 3.289679 3.648440 4.854545 6 7 8 9 10 6 C 0.000000 7 H 4.758382 0.000000 8 H 2.158650 5.038531 0.000000 9 H 3.398446 3.068729 2.480200 0.000000 10 C 4.286370 1.100295 4.635936 2.670453 0.000000 11 C 3.760492 3.448708 5.377221 4.695528 3.011660 12 H 2.155460 5.122417 4.301614 4.950581 4.664837 13 H 1.089183 5.819726 2.498182 4.304968 5.375147 14 H 3.996486 4.489342 5.800969 5.402144 3.914232 15 S 5.359089 2.403494 6.129980 4.349827 1.817278 16 O 4.926293 3.166555 6.240963 5.019770 2.720228 17 H 4.803005 1.742326 4.684745 2.367813 1.128427 18 H 4.177186 3.694239 5.861930 5.277285 3.576836 19 O 5.611949 3.525095 6.259427 4.561303 2.627331 11 12 13 14 15 11 C 0.000000 12 H 2.624170 0.000000 13 H 4.613531 2.480044 0.000000 14 H 1.111653 2.469670 4.694863 0.000000 15 S 2.743005 5.077651 6.409373 3.409050 0.000000 16 O 1.428879 4.022733 5.867946 2.003790 1.650186 17 H 4.050055 5.514096 5.872748 4.856285 2.418948 18 H 1.108556 2.855030 4.941639 1.813197 3.399359 19 O 3.460701 5.449279 6.613716 3.760394 1.479250 16 17 18 19 16 O 0.000000 17 H 3.670512 0.000000 18 H 2.012806 4.691185 0.000000 19 O 2.532222 2.770664 4.375962 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 2.921108 -0.937710 -0.166386 2 6 0 1.656776 -1.459668 0.127512 3 6 0 0.557640 -0.625894 0.269834 4 6 0 0.720865 0.747360 0.114338 5 6 0 1.974151 1.277184 -0.170154 6 6 0 3.084247 0.437392 -0.310389 7 1 0 -0.806645 -1.304115 1.803922 8 1 0 3.773263 -1.608023 -0.274266 9 1 0 1.531532 -2.534504 0.243099 10 6 0 -0.739448 -1.209295 0.709781 11 6 0 -0.395933 1.747180 0.250055 12 1 0 2.097143 2.353518 -0.300572 13 1 0 4.062405 0.859402 -0.537180 14 1 0 -0.351617 2.457429 -0.603968 15 16 0 -2.204869 -0.310723 0.120198 16 8 0 -1.742512 1.270489 0.215640 17 1 0 -0.819567 -2.279156 0.360029 18 1 0 -0.329455 2.309560 1.203054 19 8 0 -2.326937 -0.663218 -1.311245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1271801 0.7341832 0.6033857 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 342.3266859464 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.034685 0.006030 0.009264 Ang= 4.17 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) = -0.717087731445E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001402781 -0.003506352 0.002655578 2 6 -0.007509378 -0.014754650 0.008239441 3 6 0.020262886 0.002638093 -0.003472266 4 6 0.006466960 0.016604768 -0.008484320 5 6 -0.014598305 -0.002944977 -0.001614691 6 6 -0.002695339 0.002534772 -0.002316343 7 1 -0.001183631 -0.001004748 -0.005124949 8 1 0.000099155 0.000293056 0.000113570 9 1 -0.000522333 -0.001802634 0.000824840 10 6 0.002777974 -0.005656301 0.010171987 11 6 -0.001852551 0.002903478 0.004124450 12 1 -0.000287272 -0.000735162 -0.000301764 13 1 0.000550071 -0.000086241 -0.000007207 14 1 -0.000110968 0.002831579 -0.001136412 15 16 -0.007464048 0.006829371 0.022939649 16 8 -0.001264970 -0.003271754 -0.011445251 17 1 -0.001966605 0.005140819 -0.004909325 18 1 0.000893109 -0.000961397 -0.000154417 19 8 0.007002464 -0.005051719 -0.010102571 ------------------------------------------------------------------- Cartesian Forces: Max 0.022939649 RMS 0.006813154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019582204 RMS 0.003814781 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.54D-03 DEPred=-1.10D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 5.25D-01 DXNew= 4.0363D+00 1.5758D+00 Trust test= 6.85D-01 RLast= 5.25D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01890 0.01992 0.02044 0.02121 Eigenvalues --- 0.02151 0.02184 0.02276 0.02387 0.02799 Eigenvalues --- 0.03095 0.03816 0.05355 0.05469 0.07113 Eigenvalues --- 0.08425 0.08589 0.10401 0.12017 0.12316 Eigenvalues --- 0.12986 0.15706 0.15999 0.16001 0.16038 Eigenvalues --- 0.16907 0.18995 0.20700 0.21907 0.22000 Eigenvalues --- 0.22746 0.23905 0.24568 0.25916 0.31913 Eigenvalues --- 0.33656 0.33684 0.33695 0.33818 0.38030 Eigenvalues --- 0.39830 0.41722 0.43196 0.48323 0.48806 Eigenvalues --- 0.50979 0.54198 0.56887 0.64085 0.73731 Eigenvalues --- 0.85518 RFO step: Lambda=-6.58359374D-03 EMin= 8.49207765D-04 Quartic linear search produced a step of -0.14961. Iteration 1 RMS(Cart)= 0.06526630 RMS(Int)= 0.01020591 Iteration 2 RMS(Cart)= 0.01352807 RMS(Int)= 0.00140400 Iteration 3 RMS(Cart)= 0.00021513 RMS(Int)= 0.00138649 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00138649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64383 0.00083 -0.00122 -0.00355 -0.00465 2.63918 R2 2.63090 0.00603 0.00234 0.01455 0.01680 2.64770 R3 2.05896 -0.00025 0.00030 0.00220 0.00250 2.06146 R4 2.62089 0.01958 0.00831 0.02869 0.03722 2.65811 R5 2.05652 0.00136 -0.00029 0.00358 0.00328 2.05981 R6 2.62981 0.01662 0.00832 0.01481 0.02408 2.65389 R7 2.81331 -0.00171 0.00298 0.01727 0.02121 2.83453 R8 2.62691 0.01508 0.00484 0.02565 0.03036 2.65727 R9 2.84421 0.00008 0.00655 -0.00327 0.00327 2.84748 R10 2.64375 0.00182 -0.00137 -0.00151 -0.00310 2.64065 R11 2.06199 -0.00014 -0.00050 0.00214 0.00164 2.06364 R12 2.05826 -0.00050 0.00030 0.00185 0.00214 2.06040 R13 2.07926 0.00311 0.00379 0.03194 0.03573 2.11498 R14 3.43416 0.00172 -0.00033 0.02031 0.02041 3.45456 R15 2.13242 -0.00699 -0.01151 -0.05413 -0.06564 2.06678 R16 2.10072 0.00201 0.00152 -0.00705 -0.00554 2.09518 R17 2.70019 -0.00160 0.00107 0.00092 0.00091 2.70110 R18 2.09487 0.00043 0.00184 0.01016 0.01199 2.10686 R19 3.11840 0.00842 -0.00413 0.04542 0.04016 3.15856 R20 2.79538 -0.01299 -0.00205 -0.01311 -0.01516 2.78022 A1 2.08992 0.00231 0.00096 0.00261 0.00375 2.09367 A2 2.09217 -0.00123 0.00079 0.00192 0.00258 2.09475 A3 2.10107 -0.00108 -0.00175 -0.00444 -0.00632 2.09475 A4 2.11001 -0.00112 -0.00105 -0.00324 -0.00377 2.10624 A5 2.08839 -0.00102 0.00025 0.00382 0.00379 2.09218 A6 2.08478 0.00214 0.00079 -0.00056 -0.00004 2.08473 A7 2.08152 -0.00137 -0.00002 0.00248 0.00115 2.08267 A8 2.07741 0.00082 0.00309 -0.00176 -0.00071 2.07670 A9 2.11989 0.00067 -0.00265 0.00918 0.00376 2.12364 A10 2.09986 -0.00427 -0.00304 -0.00800 -0.01013 2.08973 A11 2.16327 -0.00095 -0.00384 0.00862 0.00320 2.16647 A12 2.02000 0.00522 0.00683 -0.00056 0.00696 2.02696 A13 2.10263 0.00082 0.00116 0.00118 0.00214 2.10477 A14 2.09676 0.00028 -0.00198 -0.00438 -0.00629 2.09047 A15 2.08369 -0.00109 0.00083 0.00334 0.00425 2.08793 A16 2.08237 0.00363 0.00198 0.00494 0.00677 2.08914 A17 2.10536 -0.00190 -0.00212 -0.00632 -0.00837 2.09699 A18 2.09543 -0.00173 0.00015 0.00136 0.00158 2.09701 A19 1.96151 -0.00244 -0.00990 -0.07560 -0.08775 1.87375 A20 1.99647 -0.00094 0.00706 -0.02658 -0.02205 1.97441 A21 1.91963 0.00126 0.00061 0.01441 0.01650 1.93613 A22 1.89229 0.00210 -0.00973 -0.00960 -0.02357 1.86872 A23 1.79484 0.00186 0.00631 0.08927 0.09612 1.89096 A24 1.88703 -0.00154 0.00539 0.02332 0.02935 1.91638 A25 1.90241 0.00378 0.00000 0.03958 0.03993 1.94234 A26 2.06632 -0.00238 0.00655 -0.00587 -0.00385 2.06247 A27 1.94983 -0.00115 0.00175 -0.02364 -0.02030 1.92953 A28 1.80515 -0.00066 -0.00443 -0.01589 -0.01853 1.78662 A29 1.91126 -0.00050 -0.00286 0.01359 0.01050 1.92177 A30 1.81983 0.00085 -0.00222 -0.00696 -0.00838 1.81145 A31 1.80194 -0.00103 0.00165 -0.02276 -0.02694 1.77500 A32 1.83658 0.00180 0.03126 -0.08794 -0.05539 1.78119 A33 1.88328 0.00344 -0.02375 0.07115 0.04748 1.93075 A34 2.19581 0.00345 -0.00338 -0.01322 -0.02410 2.17171 D1 0.00718 -0.00016 0.00024 -0.01056 -0.01033 -0.00316 D2 -3.13799 -0.00029 0.00255 -0.00047 0.00209 -3.13590 D3 3.14122 -0.00001 0.00057 0.00138 0.00198 -3.13999 D4 -0.00395 -0.00014 0.00288 0.01147 0.01440 0.01045 D5 -0.01003 -0.00009 0.00195 0.00278 0.00474 -0.00529 D6 3.13944 -0.00013 0.00154 0.00593 0.00750 -3.13624 D7 3.13915 -0.00024 0.00161 -0.00925 -0.00760 3.13155 D8 0.00544 -0.00028 0.00120 -0.00610 -0.00485 0.00059 D9 0.00223 0.00032 -0.00225 0.01562 0.01335 0.01558 D10 -3.04061 -0.00110 -0.00824 -0.09659 -0.10476 3.13781 D11 -3.13580 0.00045 -0.00456 0.00555 0.00098 -3.13482 D12 0.10455 -0.00097 -0.01055 -0.10666 -0.11714 -0.01259 D13 -0.00869 -0.00023 0.00209 -0.01303 -0.01082 -0.01950 D14 -3.13783 -0.00025 0.00482 -0.01988 -0.01527 3.13008 D15 3.03167 0.00124 0.00843 0.10135 0.11032 -3.14120 D16 -0.09747 0.00121 0.01116 0.09449 0.10586 0.00839 D17 1.46403 0.00155 0.00584 0.18351 0.18763 1.65166 D18 -2.65161 0.00163 -0.00978 0.08643 0.07779 -2.57381 D19 -0.52428 -0.00009 0.00350 0.10900 0.11290 -0.41138 D20 -1.57656 0.00021 -0.00038 0.06916 0.06679 -1.50977 D21 0.59099 0.00029 -0.01600 -0.02793 -0.04305 0.54795 D22 2.71832 -0.00143 -0.00272 -0.00535 -0.00794 2.71038 D23 0.00579 0.00002 0.00009 0.00553 0.00551 0.01129 D24 3.13176 0.00031 0.00069 0.01622 0.01675 -3.13467 D25 3.13592 0.00001 -0.00260 0.01191 0.00960 -3.13767 D26 -0.02129 0.00029 -0.00200 0.02260 0.02085 -0.00045 D27 -2.32872 -0.00044 0.00635 -0.00272 0.00483 -2.32390 D28 -0.27397 0.00009 0.00489 0.00367 0.00946 -0.26451 D29 1.83998 -0.00162 0.00881 -0.03122 -0.02213 1.81785 D30 0.82480 -0.00040 0.00913 -0.00924 0.00062 0.82542 D31 2.87955 0.00012 0.00767 -0.00285 0.00526 2.88481 D32 -1.28968 -0.00159 0.01158 -0.03774 -0.02633 -1.31601 D33 0.00365 0.00012 -0.00214 -0.00039 -0.00245 0.00120 D34 3.13741 0.00016 -0.00174 -0.00356 -0.00525 3.13216 D35 -3.12244 -0.00017 -0.00271 -0.01094 -0.01359 -3.13603 D36 0.01132 -0.00013 -0.00232 -0.01410 -0.01639 -0.00507 D37 -0.66594 -0.00176 0.00460 -0.10667 -0.10202 -0.76796 D38 1.30699 0.00229 -0.00930 -0.07001 -0.07945 1.22754 D39 1.53807 -0.00401 -0.01103 -0.23459 -0.24538 1.29269 D40 -2.77218 0.00004 -0.02494 -0.19794 -0.22281 -2.99500 D41 -2.81101 -0.00159 -0.00607 -0.12468 -0.13016 -2.94118 D42 -0.83808 0.00246 -0.01997 -0.08803 -0.10760 -0.94568 D43 0.06183 -0.00260 -0.01391 -0.18678 -0.19914 -0.13731 D44 2.16725 0.00033 -0.01352 -0.15169 -0.16448 2.00278 D45 -2.11725 -0.00015 -0.01903 -0.14555 -0.16308 -2.28033 D46 0.36694 0.00381 0.00767 0.22244 0.22976 0.59671 D47 -1.57170 0.00096 -0.01819 0.30375 0.28681 -1.28489 Item Value Threshold Converged? Maximum Force 0.019582 0.000450 NO RMS Force 0.003815 0.000300 NO Maximum Displacement 0.500596 0.001800 NO RMS Displacement 0.074530 0.001200 NO Predicted change in Energy=-5.209102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.763335 -1.128891 0.494491 2 6 0 -6.431672 -0.865751 0.822989 3 6 0 -5.788085 0.288292 0.340773 4 6 0 -6.504023 1.189962 -0.463405 5 6 0 -7.843077 0.917295 -0.794895 6 6 0 -8.472491 -0.236474 -0.320235 7 1 0 -3.718423 0.125172 -0.099793 8 1 0 -8.252391 -2.026422 0.875641 9 1 0 -5.879684 -1.563655 1.452548 10 6 0 -4.358484 0.535988 0.721280 11 6 0 -5.927348 2.463774 -1.024976 12 1 0 -8.398453 1.614712 -1.425524 13 1 0 -9.513733 -0.436313 -0.574538 14 1 0 -6.614575 3.319754 -0.869146 15 16 0 -3.954813 2.311966 0.878811 16 8 0 -4.702002 2.950597 -0.473065 17 1 0 -4.105080 0.014771 1.648792 18 1 0 -5.701652 2.346091 -2.110434 19 8 0 -4.685254 2.685951 2.099919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396596 0.000000 3 C 2.435909 1.406610 0.000000 4 C 2.807225 2.426108 1.404379 0.000000 5 C 2.419866 2.790854 2.430716 1.406164 0.000000 6 C 1.401102 2.422373 2.813956 2.435176 1.397372 7 H 4.276350 3.032355 2.122312 3.004257 4.257158 8 H 1.090877 2.159849 3.422980 3.898072 3.409355 9 H 2.157553 1.090002 2.161976 3.412196 3.880854 10 C 3.796876 2.504661 1.499966 2.536632 3.819237 11 C 4.311250 3.841232 2.572429 1.506823 2.472762 12 H 3.408400 3.882878 3.419535 2.166784 1.092029 13 H 2.164805 3.411246 3.904267 3.422787 2.161458 14 H 4.792661 4.518322 3.367010 2.170913 2.699359 15 S 5.147042 4.029371 2.783097 3.091748 4.457016 16 O 5.191353 4.385889 2.988273 2.519366 3.755561 17 H 4.002899 2.621125 2.149007 3.405492 4.556180 18 H 4.807460 4.410650 3.201629 2.166366 2.890987 19 O 5.158003 4.158739 3.171687 3.480881 4.634645 6 7 8 9 10 6 C 0.000000 7 H 4.772897 0.000000 8 H 2.163903 5.112504 0.000000 9 H 3.409812 3.151658 2.485299 0.000000 10 C 4.313526 1.119200 4.663935 2.693938 0.000000 11 C 3.777003 3.347294 5.401855 4.728698 3.037616 12 H 2.157322 5.087138 4.309821 4.972878 4.700401 13 H 1.090317 5.841769 2.494484 4.311182 5.403805 14 H 4.049681 4.380063 5.857331 5.456923 3.920301 15 S 5.323689 2.407408 6.106619 4.365173 1.828076 16 O 4.939368 3.014927 6.260590 5.047117 2.715658 17 H 4.797339 1.794225 4.686621 2.383098 1.093690 18 H 4.189511 3.592820 5.877226 5.292698 3.619279 19 O 5.361052 3.511564 6.035709 4.461490 2.574832 11 12 13 14 15 11 C 0.000000 12 H 2.643426 0.000000 13 H 4.634172 2.484900 0.000000 14 H 1.108722 2.529614 4.753940 0.000000 15 S 2.745605 5.053915 6.369211 3.338461 0.000000 16 O 1.429362 4.044195 5.885083 1.987735 1.671439 17 H 4.057994 5.517634 5.865168 4.853915 2.427459 18 H 1.114902 2.876935 4.963135 1.822703 3.462398 19 O 3.370034 5.231075 6.341566 3.597128 1.471229 16 17 18 19 16 O 0.000000 17 H 3.671194 0.000000 18 H 2.011394 4.702752 0.000000 19 O 2.586612 2.770437 4.344611 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 2.909180 -0.914630 -0.152527 2 6 0 1.668696 -1.449839 0.201353 3 6 0 0.547327 -0.616301 0.363518 4 6 0 0.679966 0.764999 0.147420 5 6 0 1.932530 1.298799 -0.203921 6 6 0 3.044209 0.465427 -0.353274 7 1 0 -0.858941 -1.170926 1.853152 8 1 0 3.771428 -1.571188 -0.276912 9 1 0 1.566426 -2.523019 0.362384 10 6 0 -0.767788 -1.232033 0.739345 11 6 0 -0.450217 1.753231 0.276249 12 1 0 2.037883 2.373616 -0.365767 13 1 0 4.010050 0.885975 -0.634488 14 1 0 -0.480789 2.444921 -0.589717 15 16 0 -2.202971 -0.346186 0.034087 16 8 0 -1.787049 1.248596 0.312271 17 1 0 -0.803267 -2.285710 0.448374 18 1 0 -0.358651 2.331058 1.225322 19 8 0 -2.090453 -0.669053 -1.396861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0600868 0.7483300 0.6173154 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 342.5043552327 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000488 0.007575 -0.007389 Ang= 1.21 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) = -0.744588430935E-01 A.U. after 18 cycles NFock= 17 Conv=0.31D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001291700 0.000860189 -0.000136878 2 6 -0.000890566 -0.001406492 -0.001388024 3 6 0.003852958 0.005786527 0.005256243 4 6 0.002046301 0.003421138 -0.001748225 5 6 -0.001576969 -0.002749641 0.001262688 6 6 0.001543709 0.001599806 -0.000099371 7 1 -0.000113683 -0.000271211 0.005391289 8 1 0.000597645 0.000950012 -0.000406808 9 1 -0.000956943 0.000366165 0.000118886 10 6 -0.003809989 -0.002855050 -0.023157645 11 6 0.000113080 -0.000585953 0.002079058 12 1 0.000391139 -0.000948884 0.001000459 13 1 0.001302266 0.000172915 0.000101737 14 1 -0.003964908 0.000228636 -0.001538325 15 16 -0.014383867 -0.000527168 0.012036119 16 8 0.005691689 -0.007390673 -0.001295673 17 1 0.002812297 -0.001270346 0.004401744 18 1 0.000108511 0.000515823 0.002073490 19 8 0.005945629 0.004104205 -0.003950763 ------------------------------------------------------------------- Cartesian Forces: Max 0.023157645 RMS 0.004734781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011079820 RMS 0.002293671 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.75D-03 DEPred=-5.21D-03 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 4.0363D+00 2.1964D+00 Trust test= 5.28D-01 RLast= 7.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.01910 0.01987 0.02046 0.02123 Eigenvalues --- 0.02153 0.02183 0.02278 0.02404 0.02753 Eigenvalues --- 0.03063 0.04160 0.05266 0.06005 0.06624 Eigenvalues --- 0.08086 0.08470 0.10278 0.11775 0.12469 Eigenvalues --- 0.13198 0.15636 0.15838 0.16000 0.16002 Eigenvalues --- 0.16200 0.17805 0.20693 0.22000 0.22162 Eigenvalues --- 0.22677 0.24075 0.24381 0.26583 0.31954 Eigenvalues --- 0.33592 0.33667 0.33685 0.33766 0.37370 Eigenvalues --- 0.39634 0.39951 0.42690 0.44131 0.48454 Eigenvalues --- 0.50818 0.54096 0.54335 0.63393 0.69375 Eigenvalues --- 0.85406 RFO step: Lambda=-3.98391410D-03 EMin= 3.77306440D-03 Quartic linear search produced a step of -0.17984. Iteration 1 RMS(Cart)= 0.03212060 RMS(Int)= 0.00126562 Iteration 2 RMS(Cart)= 0.00129439 RMS(Int)= 0.00028567 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00028566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63918 -0.00328 0.00084 -0.00785 -0.00702 2.63217 R2 2.64770 -0.00221 -0.00302 0.00522 0.00225 2.64995 R3 2.06146 -0.00119 -0.00045 -0.00377 -0.00422 2.05724 R4 2.65811 -0.00035 -0.00669 0.03136 0.02461 2.68272 R5 2.05981 -0.00065 -0.00059 0.00044 -0.00015 2.05966 R6 2.65389 -0.00123 -0.00433 0.01490 0.01035 2.66424 R7 2.83453 -0.00722 -0.00381 -0.01787 -0.02198 2.81255 R8 2.65727 -0.00048 -0.00546 0.02343 0.01798 2.67524 R9 2.84748 -0.00467 -0.00059 -0.02267 -0.02316 2.82432 R10 2.64065 -0.00368 0.00056 -0.00754 -0.00693 2.63372 R11 2.06364 -0.00138 -0.00030 -0.00470 -0.00499 2.05864 R12 2.06040 -0.00130 -0.00039 -0.00462 -0.00500 2.05540 R13 2.11498 -0.00392 -0.00642 0.00065 -0.00578 2.10920 R14 3.45456 -0.00038 -0.00367 0.01730 0.01345 3.46802 R15 2.06678 0.00499 0.01181 -0.00817 0.00363 2.07041 R16 2.09518 0.00242 0.00100 0.01348 0.01448 2.10966 R17 2.70110 -0.00033 -0.00016 -0.01342 -0.01327 2.68783 R18 2.10686 -0.00205 -0.00216 -0.00614 -0.00830 2.09856 R19 3.15856 -0.00277 -0.00722 -0.02728 -0.03426 3.12431 R20 2.78022 -0.00519 0.00273 -0.03742 -0.03470 2.74552 A1 2.09367 0.00017 -0.00068 0.00354 0.00285 2.09652 A2 2.09475 -0.00015 -0.00046 -0.00113 -0.00158 2.09317 A3 2.09475 -0.00002 0.00114 -0.00243 -0.00128 2.09348 A4 2.10624 -0.00006 0.00068 -0.00659 -0.00608 2.10015 A5 2.09218 -0.00056 -0.00068 -0.00431 -0.00496 2.08722 A6 2.08473 0.00062 0.00001 0.01102 0.01105 2.09578 A7 2.08267 -0.00002 -0.00021 0.00436 0.00447 2.08714 A8 2.07670 -0.00198 0.00013 -0.00406 -0.00334 2.07336 A9 2.12364 0.00202 -0.00068 -0.00039 -0.00097 2.12268 A10 2.08973 -0.00106 0.00182 -0.01129 -0.00964 2.08009 A11 2.16647 -0.00034 -0.00058 -0.01550 -0.01594 2.15053 A12 2.02696 0.00140 -0.00125 0.02674 0.02550 2.05246 A13 2.10477 0.00048 -0.00038 0.00116 0.00077 2.10554 A14 2.09047 0.00007 0.00113 0.00197 0.00310 2.09357 A15 2.08793 -0.00055 -0.00076 -0.00310 -0.00387 2.08407 A16 2.08914 0.00049 -0.00122 0.00882 0.00764 2.09678 A17 2.09699 -0.00019 0.00151 -0.00573 -0.00425 2.09274 A18 2.09701 -0.00030 -0.00028 -0.00305 -0.00335 2.09365 A19 1.87375 0.00298 0.01578 0.01094 0.02655 1.90031 A20 1.97441 -0.00175 0.00397 -0.00743 -0.00383 1.97058 A21 1.93613 0.00082 -0.00297 -0.00034 -0.00389 1.93224 A22 1.86872 0.00186 0.00424 0.03232 0.03715 1.90587 A23 1.89096 -0.00169 -0.01729 0.00540 -0.01161 1.87935 A24 1.91638 -0.00208 -0.00528 -0.03767 -0.04318 1.87320 A25 1.94234 0.00003 -0.00718 0.02599 0.01890 1.96124 A26 2.06247 -0.00257 0.00069 -0.01870 -0.01724 2.04523 A27 1.92953 -0.00043 0.00365 -0.01518 -0.01196 1.91757 A28 1.78662 0.00323 0.00333 0.01093 0.01386 1.80048 A29 1.92177 -0.00054 -0.00189 -0.00577 -0.00757 1.91419 A30 1.81145 0.00051 0.00151 0.00288 0.00417 1.81562 A31 1.77500 -0.00273 0.00485 -0.05245 -0.04647 1.72853 A32 1.78119 0.01108 0.00996 0.10473 0.11444 1.89563 A33 1.93075 0.00013 -0.00854 0.04250 0.03427 1.96502 A34 2.17171 0.00161 0.00433 0.03217 0.03766 2.20937 D1 -0.00316 0.00019 0.00186 -0.00097 0.00090 -0.00225 D2 -3.13590 0.00001 -0.00038 -0.01644 -0.01673 3.13055 D3 -3.13999 0.00007 -0.00036 0.00249 0.00212 -3.13788 D4 0.01045 -0.00010 -0.00259 -0.01299 -0.01552 -0.00507 D5 -0.00529 -0.00001 -0.00085 -0.00303 -0.00387 -0.00915 D6 -3.13624 -0.00020 -0.00135 -0.00773 -0.00909 3.13785 D7 3.13155 0.00010 0.00137 -0.00648 -0.00508 3.12647 D8 0.00059 -0.00008 0.00087 -0.01118 -0.01031 -0.00971 D9 0.01558 -0.00020 -0.00240 0.00214 -0.00032 0.01526 D10 3.13781 0.00079 0.01884 -0.00341 0.01546 -3.12991 D11 -3.13482 -0.00003 -0.00018 0.01747 0.01732 -3.11750 D12 -0.01259 0.00096 0.02107 0.01192 0.03310 0.02052 D13 -0.01950 0.00006 0.00195 0.00082 0.00277 -0.01673 D14 3.13008 0.00072 0.00275 0.00828 0.01105 3.14113 D15 -3.14120 -0.00092 -0.01984 0.00657 -0.01345 3.12854 D16 0.00839 -0.00025 -0.01904 0.01403 -0.00517 0.00322 D17 1.65166 -0.00109 -0.03374 0.00337 -0.03009 1.62157 D18 -2.57381 0.00212 -0.01399 0.04599 0.03194 -2.54188 D19 -0.41138 -0.00130 -0.02030 -0.00954 -0.02987 -0.44125 D20 -1.50977 -0.00010 -0.01201 -0.00226 -0.01391 -1.52368 D21 0.54795 0.00311 0.00774 0.04036 0.04812 0.59607 D22 2.71038 -0.00031 0.00143 -0.01518 -0.01369 2.69669 D23 0.01129 0.00012 -0.00099 -0.00483 -0.00577 0.00553 D24 -3.13467 0.00009 -0.00301 0.00381 0.00088 -3.13379 D25 -3.13767 -0.00050 -0.00173 -0.01189 -0.01376 3.13176 D26 -0.00045 -0.00053 -0.00375 -0.00325 -0.00711 -0.00755 D27 -2.32390 -0.00260 -0.00087 -0.03653 -0.03776 -2.36166 D28 -0.26451 -0.00009 -0.00170 -0.01424 -0.01641 -0.28092 D29 1.81785 -0.00163 0.00398 -0.03654 -0.03266 1.78520 D30 0.82542 -0.00195 -0.00011 -0.02915 -0.02946 0.79596 D31 2.88481 0.00056 -0.00095 -0.00687 -0.00811 2.87671 D32 -1.31601 -0.00098 0.00473 -0.02917 -0.02435 -1.34036 D33 0.00120 -0.00015 0.00044 0.00591 0.00630 0.00750 D34 3.13216 0.00004 0.00094 0.01059 0.01153 -3.13950 D35 -3.13603 -0.00011 0.00244 -0.00274 -0.00033 -3.13636 D36 -0.00507 0.00007 0.00295 0.00194 0.00489 -0.00017 D37 -0.76796 -0.00390 0.01835 -0.06751 -0.04860 -0.81655 D38 1.22754 -0.00107 0.01429 -0.00521 0.00915 1.23669 D39 1.29269 -0.00004 0.04413 -0.03739 0.00734 1.30004 D40 -2.99500 0.00279 0.04007 0.02491 0.06509 -2.92990 D41 -2.94118 -0.00210 0.02341 -0.03278 -0.00946 -2.95064 D42 -0.94568 0.00073 0.01935 0.02952 0.04829 -0.89740 D43 -0.13731 -0.00350 0.03581 -0.05354 -0.01816 -0.15547 D44 2.00278 -0.00250 0.02958 -0.02294 0.00629 2.00907 D45 -2.28033 -0.00172 0.02933 -0.02417 0.00474 -2.27559 D46 0.59671 0.00518 -0.04132 0.08614 0.04512 0.64183 D47 -1.28489 -0.00603 -0.05158 -0.02140 -0.07332 -1.35821 Item Value Threshold Converged? Maximum Force 0.011080 0.000450 NO RMS Force 0.002294 0.000300 NO Maximum Displacement 0.170052 0.001800 NO RMS Displacement 0.031612 0.001200 NO Predicted change in Energy=-2.245257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.761357 -1.137056 0.487789 2 6 0 -6.433259 -0.874957 0.815788 3 6 0 -5.793002 0.296061 0.331906 4 6 0 -6.515448 1.203920 -0.469061 5 6 0 -7.863666 0.917695 -0.792369 6 6 0 -8.476010 -0.242480 -0.321793 7 1 0 -3.718090 0.114727 -0.112884 8 1 0 -8.246987 -2.035282 0.865281 9 1 0 -5.889135 -1.570933 1.454131 10 6 0 -4.368506 0.534716 0.691071 11 6 0 -5.922935 2.460327 -1.020514 12 1 0 -8.431451 1.606844 -1.416433 13 1 0 -9.511873 -0.452378 -0.578611 14 1 0 -6.602839 3.337964 -0.903038 15 16 0 -3.977018 2.313453 0.916405 16 8 0 -4.705806 2.913726 -0.440791 17 1 0 -4.113811 0.023563 1.626070 18 1 0 -5.674350 2.320969 -2.093837 19 8 0 -4.609030 2.775938 2.140126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392883 0.000000 3 C 2.439784 1.419632 0.000000 4 C 2.819224 2.445265 1.409853 0.000000 5 C 2.423072 2.801042 2.436817 1.415678 0.000000 6 C 1.402291 2.422178 2.813518 2.440813 1.393705 7 H 4.275018 3.035466 2.129784 3.022982 4.276945 8 H 1.088644 2.153698 3.426615 3.907829 3.408051 9 H 2.151111 1.089924 2.180435 3.433765 3.890862 10 C 3.787821 2.503186 1.488336 2.530435 3.816204 11 C 4.312301 3.841426 2.555381 1.494567 2.489618 12 H 3.406476 3.890362 3.425822 2.175070 1.089386 13 H 2.161088 3.405992 3.901180 3.425476 2.153921 14 H 4.827253 4.553221 3.381434 2.179476 2.731233 15 S 5.139158 4.026065 2.776563 3.097451 4.469237 16 O 5.158245 4.349391 2.937895 2.489787 3.752310 17 H 3.993409 2.616053 2.137474 3.398628 4.550795 18 H 4.793573 4.388144 3.162050 2.143629 2.907938 19 O 5.289509 4.290771 3.289565 3.593539 4.758703 6 7 8 9 10 6 C 0.000000 7 H 4.775882 0.000000 8 H 2.162344 5.107862 0.000000 9 H 3.407435 3.163926 2.474233 0.000000 10 C 4.301339 1.116143 4.655949 2.707089 0.000000 11 C 3.783064 3.344694 5.400735 4.730335 3.008945 12 H 2.149470 5.112869 4.301781 4.980137 4.700910 13 H 1.087669 5.840071 2.488041 4.302027 5.388940 14 H 4.082425 4.397201 5.890836 5.492075 3.923216 15 S 5.320419 2.441490 6.094813 4.362774 1.835196 16 O 4.918358 2.986218 6.224024 5.010306 2.656044 17 H 4.784739 1.785740 4.679828 2.392438 1.095614 18 H 4.190551 3.552272 5.861038 5.270779 3.556914 19 O 5.488664 3.598871 6.165047 4.583072 2.679681 11 12 13 14 15 11 C 0.000000 12 H 2.679149 0.000000 13 H 4.643232 2.471770 0.000000 14 H 1.116385 2.569859 4.788990 0.000000 15 S 2.749512 5.077736 6.365493 3.354836 0.000000 16 O 1.422341 4.066971 5.869236 1.998095 1.653312 17 H 4.026805 5.514129 5.850317 4.855605 2.401235 18 H 1.110513 2.927535 4.971312 1.820542 3.455799 19 O 3.437383 5.350402 6.469268 3.681303 1.452868 16 17 18 19 16 O 0.000000 17 H 3.602140 0.000000 18 H 2.005492 4.642312 0.000000 19 O 2.586404 2.843425 4.389573 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 2.908399 -0.935945 -0.169372 2 6 0 1.671207 -1.460923 0.196522 3 6 0 0.550901 -0.605411 0.364949 4 6 0 0.692754 0.779372 0.141481 5 6 0 1.959315 1.292753 -0.227856 6 6 0 3.054161 0.443274 -0.376555 7 1 0 -0.834637 -1.162534 1.883461 8 1 0 3.762345 -1.598383 -0.300125 9 1 0 1.565243 -2.535441 0.345240 10 6 0 -0.751230 -1.200928 0.771101 11 6 0 -0.431094 1.752694 0.294255 12 1 0 2.084828 2.361663 -0.396492 13 1 0 4.022692 0.849866 -0.658788 14 1 0 -0.477643 2.483633 -0.548287 15 16 0 -2.192474 -0.341675 0.027835 16 8 0 -1.749821 1.221341 0.335210 17 1 0 -0.807182 -2.252684 0.469358 18 1 0 -0.330384 2.297459 1.256714 19 8 0 -2.229200 -0.642104 -1.393157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677048 0.7381826 0.6130434 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 342.0813660507 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000920 -0.004900 0.003527 Ang= -0.70 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) = -0.754368253741E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960851 0.001196705 0.000096123 2 6 0.001724543 0.007856405 -0.003789950 3 6 -0.007215606 -0.001025806 0.001211058 4 6 -0.004999786 -0.010053515 0.005156573 5 6 0.006316919 -0.000648428 0.002715145 6 6 0.001572533 0.001646761 -0.000434118 7 1 -0.000594813 0.003393149 0.004108159 8 1 -0.000229337 -0.000184964 -0.000172542 9 1 0.000316013 0.001323025 -0.001084434 10 6 -0.003234391 0.000963244 -0.005602766 11 6 -0.003993613 0.003525148 -0.000158179 12 1 0.000752717 0.000455522 0.000401916 13 1 -0.000440942 -0.000142742 -0.000016119 14 1 -0.001351500 -0.002873830 -0.001017634 15 16 0.003536502 -0.003276982 -0.002758947 16 8 0.005352160 0.002039309 -0.005111967 17 1 0.003241702 -0.004111917 0.003805434 18 1 0.001075303 0.001322597 -0.001164432 19 8 -0.003789252 -0.001403679 0.003816681 ------------------------------------------------------------------- Cartesian Forces: Max 0.010053515 RMS 0.003316228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010422594 RMS 0.002286836 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -9.78D-04 DEPred=-2.25D-03 R= 4.36D-01 Trust test= 4.36D-01 RLast= 2.44D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.01883 0.01993 0.02048 0.02122 Eigenvalues --- 0.02153 0.02182 0.02278 0.02396 0.02786 Eigenvalues --- 0.03076 0.03967 0.05311 0.06016 0.07156 Eigenvalues --- 0.08453 0.10193 0.11375 0.11771 0.12305 Eigenvalues --- 0.13360 0.15610 0.15963 0.16000 0.16015 Eigenvalues --- 0.16483 0.17714 0.20671 0.21995 0.22049 Eigenvalues --- 0.22714 0.24045 0.24390 0.25775 0.32164 Eigenvalues --- 0.33641 0.33664 0.33685 0.33890 0.38019 Eigenvalues --- 0.39875 0.40528 0.43095 0.44077 0.48479 Eigenvalues --- 0.50864 0.53667 0.54317 0.63142 0.69605 Eigenvalues --- 0.84723 RFO step: Lambda=-1.92107258D-03 EMin= 4.16261963D-03 Quartic linear search produced a step of -0.35329. Iteration 1 RMS(Cart)= 0.04859026 RMS(Int)= 0.00199805 Iteration 2 RMS(Cart)= 0.00207457 RMS(Int)= 0.00055138 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00055137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63217 -0.00240 0.00248 -0.00444 -0.00192 2.63025 R2 2.64995 -0.00196 -0.00079 -0.00323 -0.00395 2.64600 R3 2.05724 0.00020 0.00149 0.00008 0.00157 2.05881 R4 2.68272 -0.01042 -0.00869 -0.01884 -0.02756 2.65515 R5 2.05966 -0.00132 0.00005 -0.00319 -0.00314 2.05652 R6 2.66424 -0.00686 -0.00365 -0.01308 -0.01665 2.64759 R7 2.81255 -0.00103 0.00776 -0.00390 0.00411 2.81666 R8 2.67524 -0.00814 -0.00635 -0.01428 -0.02067 2.65457 R9 2.82432 0.00329 0.00818 0.00272 0.01083 2.83516 R10 2.63372 -0.00329 0.00245 -0.00592 -0.00345 2.63027 R11 2.05864 -0.00033 0.00176 -0.00164 0.00013 2.05877 R12 2.05540 0.00045 0.00177 0.00048 0.00225 2.05765 R13 2.10920 -0.00458 0.00204 -0.00807 -0.00603 2.10317 R14 3.46802 -0.00300 -0.00475 -0.00493 -0.00957 3.45845 R15 2.07041 0.00592 -0.00128 0.02681 0.02552 2.09593 R16 2.10966 -0.00154 -0.00512 -0.00497 -0.01009 2.09958 R17 2.68783 0.00387 0.00469 0.01251 0.01693 2.70477 R18 2.09856 0.00120 0.00293 -0.00017 0.00276 2.10133 R19 3.12431 0.00387 0.01210 -0.01534 -0.00343 3.12087 R20 2.74552 0.00442 0.01226 0.00181 0.01407 2.75960 A1 2.09652 -0.00127 -0.00101 -0.00220 -0.00319 2.09333 A2 2.09317 0.00087 0.00056 0.00310 0.00365 2.09682 A3 2.09348 0.00040 0.00045 -0.00091 -0.00046 2.09301 A4 2.10015 0.00124 0.00215 0.00129 0.00335 2.10350 A5 2.08722 0.00050 0.00175 0.00480 0.00658 2.09379 A6 2.09578 -0.00174 -0.00390 -0.00603 -0.00990 2.08588 A7 2.08714 0.00009 -0.00158 0.00204 0.00041 2.08756 A8 2.07336 -0.00185 0.00118 0.00697 0.00840 2.08176 A9 2.12268 0.00177 0.00034 -0.00903 -0.00893 2.11375 A10 2.08009 0.00151 0.00340 0.00148 0.00497 2.08506 A11 2.15053 0.00172 0.00563 -0.00057 0.00460 2.15513 A12 2.05246 -0.00323 -0.00901 -0.00101 -0.00963 2.04283 A13 2.10554 0.00043 -0.00027 0.00117 0.00077 2.10632 A14 2.09357 -0.00109 -0.00110 -0.00495 -0.00599 2.08759 A15 2.08407 0.00065 0.00137 0.00379 0.00521 2.08928 A16 2.09678 -0.00200 -0.00270 -0.00348 -0.00618 2.09060 A17 2.09274 0.00090 0.00150 0.00055 0.00206 2.09480 A18 2.09365 0.00110 0.00119 0.00294 0.00413 2.09778 A19 1.90031 0.00271 -0.00938 0.02253 0.01360 1.91390 A20 1.97058 -0.00129 0.00135 -0.02579 -0.02544 1.94514 A21 1.93224 0.00059 0.00137 0.01773 0.01929 1.95153 A22 1.90587 -0.00189 -0.01313 -0.00653 -0.01970 1.88617 A23 1.87935 -0.00122 0.00410 -0.00744 -0.00372 1.87563 A24 1.87320 0.00101 0.01525 -0.00054 0.01577 1.88897 A25 1.96124 -0.00243 -0.00668 -0.01334 -0.02013 1.94112 A26 2.04523 -0.00067 0.00609 -0.00501 -0.00039 2.04484 A27 1.91757 0.00198 0.00422 0.01484 0.01990 1.93747 A28 1.80048 0.00275 -0.00490 0.01337 0.00945 1.80993 A29 1.91419 -0.00045 0.00268 -0.00327 -0.00062 1.91357 A30 1.81562 -0.00113 -0.00147 -0.00665 -0.00820 1.80742 A31 1.72853 0.00287 0.01642 -0.01868 -0.00528 1.72325 A32 1.89563 -0.00505 -0.04043 0.01492 -0.02508 1.87056 A33 1.96502 0.00044 -0.01211 0.03156 0.02049 1.98551 A34 2.20937 -0.00451 -0.01331 -0.03648 -0.05128 2.15809 D1 -0.00225 0.00001 -0.00032 -0.00169 -0.00216 -0.00441 D2 3.13055 0.00012 0.00591 0.00610 0.01188 -3.14076 D3 -3.13788 -0.00004 -0.00075 -0.00016 -0.00097 -3.13884 D4 -0.00507 0.00007 0.00548 0.00763 0.01307 0.00800 D5 -0.00915 0.00016 0.00137 0.01147 0.01284 0.00369 D6 3.13785 0.00006 0.00321 0.00863 0.01192 -3.13341 D7 3.12647 0.00021 0.00179 0.00995 0.01166 3.13813 D8 -0.00971 0.00011 0.00364 0.00712 0.01075 0.00103 D9 0.01526 -0.00024 0.00011 -0.01376 -0.01353 0.00173 D10 -3.12991 0.00013 -0.00546 -0.02034 -0.02619 3.12708 D11 -3.11750 -0.00037 -0.00612 -0.02164 -0.02758 3.13810 D12 0.02052 0.00001 -0.01169 -0.02821 -0.04025 -0.01974 D13 -0.01673 0.00031 -0.00098 0.01928 0.01838 0.00165 D14 3.14113 0.00050 -0.00390 0.02694 0.02279 -3.11926 D15 3.12854 -0.00007 0.00475 0.02601 0.03125 -3.12340 D16 0.00322 0.00012 0.00183 0.03367 0.03566 0.03888 D17 1.62157 0.00093 0.01063 0.04501 0.05580 1.67737 D18 -2.54188 -0.00042 -0.01128 0.03560 0.02380 -2.51808 D19 -0.44125 0.00041 0.01055 0.02983 0.03999 -0.40126 D20 -1.52368 0.00131 0.00491 0.03832 0.04296 -1.48072 D21 0.59607 -0.00004 -0.01700 0.02891 0.01095 0.60702 D22 2.69669 0.00079 0.00484 0.02315 0.02714 2.72383 D23 0.00553 -0.00016 0.00204 -0.00977 -0.00789 -0.00236 D24 -3.13379 -0.00021 -0.00031 -0.01120 -0.01164 3.13776 D25 3.13176 -0.00031 0.00486 -0.01700 -0.01189 3.11986 D26 -0.00755 -0.00035 0.00251 -0.01843 -0.01565 -0.02320 D27 -2.36166 -0.00111 0.01334 -0.01193 0.00223 -2.35943 D28 -0.28092 0.00012 0.00580 -0.00852 -0.00163 -0.28254 D29 1.78520 -0.00028 0.01154 -0.00918 0.00289 1.78808 D30 0.79596 -0.00095 0.01041 -0.00441 0.00641 0.80238 D31 2.87671 0.00027 0.00286 -0.00099 0.00256 2.87927 D32 -1.34036 -0.00013 0.00860 -0.00165 0.00707 -1.33329 D33 0.00750 -0.00008 -0.00223 -0.00569 -0.00781 -0.00030 D34 -3.13950 0.00002 -0.00407 -0.00286 -0.00690 3.13679 D35 -3.13636 -0.00004 0.00012 -0.00429 -0.00407 -3.14042 D36 -0.00017 0.00006 -0.00173 -0.00146 -0.00316 -0.00333 D37 -0.81655 -0.00064 0.01717 -0.10665 -0.09027 -0.90683 D38 1.23669 -0.00062 -0.00323 -0.07486 -0.07869 1.15800 D39 1.30004 0.00061 -0.00259 -0.09971 -0.10277 1.19727 D40 -2.92990 0.00063 -0.02300 -0.06791 -0.09119 -3.02109 D41 -2.95064 -0.00127 0.00334 -0.11219 -0.10905 -3.05969 D42 -0.89740 -0.00124 -0.01706 -0.08039 -0.09747 -0.99486 D43 -0.15547 0.00058 0.00642 -0.09611 -0.08862 -0.24408 D44 2.00907 -0.00084 -0.00222 -0.10605 -0.10744 1.90163 D45 -2.27559 -0.00070 -0.00168 -0.10701 -0.10761 -2.38320 D46 0.64183 -0.00037 -0.01594 0.14047 0.12363 0.76546 D47 -1.35821 0.00372 0.02590 0.12180 0.14782 -1.21039 Item Value Threshold Converged? Maximum Force 0.010423 0.000450 NO RMS Force 0.002287 0.000300 NO Maximum Displacement 0.352721 0.001800 NO RMS Displacement 0.049251 0.001200 NO Predicted change in Energy=-1.437563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.757658 -1.126064 0.494571 2 6 0 -6.424247 -0.874883 0.804763 3 6 0 -5.786709 0.283055 0.328444 4 6 0 -6.502009 1.191226 -0.463072 5 6 0 -7.848497 0.931312 -0.767544 6 6 0 -8.474817 -0.217820 -0.293679 7 1 0 -3.698585 0.172233 -0.123093 8 1 0 -8.246586 -2.024637 0.869366 9 1 0 -5.866222 -1.580879 1.416725 10 6 0 -4.363378 0.533786 0.692990 11 6 0 -5.900762 2.438947 -1.039780 12 1 0 -8.407972 1.637700 -1.379843 13 1 0 -9.520174 -0.409152 -0.530826 14 1 0 -6.577232 3.310143 -0.906247 15 16 0 -4.040156 2.318146 0.939918 16 8 0 -4.660111 2.884472 -0.482180 17 1 0 -4.074657 -0.002646 1.619827 18 1 0 -5.669121 2.307665 -2.119407 19 8 0 -4.795682 2.734215 2.118301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391868 0.000000 3 C 2.428550 1.405047 0.000000 4 C 2.804205 2.425337 1.401044 0.000000 5 C 2.415363 2.786212 2.423303 1.404738 0.000000 6 C 1.400200 2.417260 2.804254 2.430242 1.391880 7 H 4.306177 3.063756 2.139259 3.002186 4.267703 8 H 1.089474 2.155696 3.415997 3.893675 3.402290 9 H 2.152848 1.088264 2.159844 3.409167 3.874473 10 C 3.783597 2.498804 1.490513 2.518421 3.799636 11 C 4.302511 3.828557 2.555957 1.500300 2.478054 12 H 3.402165 3.875660 3.409446 2.161597 1.089452 13 H 2.161449 3.403743 3.893103 3.416887 2.155778 14 H 4.799545 4.523871 3.363429 2.166074 2.700776 15 S 5.087311 3.987179 2.750626 3.049435 4.397977 16 O 5.160740 4.347545 2.948509 2.502007 3.749943 17 H 4.011579 2.635470 2.163427 3.414065 4.562202 18 H 4.794306 4.387437 3.178812 2.164160 2.910595 19 O 5.129479 4.171714 3.192790 3.457724 4.571459 6 7 8 9 10 6 C 0.000000 7 H 4.795168 0.000000 8 H 2.160867 5.147380 0.000000 9 H 3.404141 3.184822 2.482469 0.000000 10 C 4.294457 1.112952 4.653594 2.693351 0.000000 11 C 3.773704 3.290576 5.391782 4.711116 2.999279 12 H 2.151087 5.089729 4.300895 4.963923 4.676964 13 H 1.088860 5.864738 2.488445 4.303168 5.383251 14 H 4.052480 4.329714 5.865102 5.461120 3.894466 15 S 5.255389 2.419010 6.046387 4.331773 1.830133 16 O 4.920542 2.899952 6.228068 4.999990 2.644768 17 H 4.803043 1.791587 4.696449 2.396200 1.109120 18 H 4.193244 3.525387 5.860455 5.259644 3.572280 19 O 5.297943 3.576482 6.009596 4.500922 2.657120 11 12 13 14 15 11 C 0.000000 12 H 2.654005 0.000000 13 H 4.633664 2.479400 0.000000 14 H 1.111047 2.524474 4.757625 0.000000 15 S 2.719495 4.992206 6.295382 3.290767 0.000000 16 O 1.431302 4.050519 5.871161 2.009075 1.651495 17 H 4.045930 5.519636 5.868919 4.859888 2.418582 18 H 1.111974 2.914981 4.973459 1.816972 3.465993 19 O 3.358848 5.146649 6.262543 3.557177 1.460315 16 17 18 19 16 O 0.000000 17 H 3.618928 0.000000 18 H 2.007814 4.675652 0.000000 19 O 2.608344 2.873807 4.347759 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 2.893361 -0.902205 -0.152543 2 6 0 1.667629 -1.436654 0.233775 3 6 0 0.544981 -0.606556 0.391112 4 6 0 0.662842 0.769334 0.154550 5 6 0 1.902942 1.299064 -0.238929 6 6 0 3.012003 0.472177 -0.392458 7 1 0 -0.891410 -1.124895 1.889289 8 1 0 3.759208 -1.551996 -0.275165 9 1 0 1.575115 -2.504674 0.421108 10 6 0 -0.758537 -1.210897 0.787649 11 6 0 -0.470342 1.738091 0.322793 12 1 0 1.996373 2.368088 -0.426984 13 1 0 3.968368 0.890607 -0.702131 14 1 0 -0.524719 2.445677 -0.532070 15 16 0 -2.163490 -0.361985 -0.021572 16 8 0 -1.791398 1.192059 0.395479 17 1 0 -0.808843 -2.288357 0.529391 18 1 0 -0.370753 2.306943 1.273043 19 8 0 -2.060697 -0.627528 -1.453857 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0507660 0.7557379 0.6310213 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 343.2974750897 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.002537 0.005695 -0.006229 Ang= -1.01 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) = -0.768648351531E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001403116 -0.001072430 0.000456385 2 6 0.000669604 -0.002020318 0.000561688 3 6 0.005191608 0.001889832 0.003962722 4 6 0.000819833 0.001342474 -0.002234891 5 6 -0.001301435 0.001088911 -0.000949057 6 6 -0.001443536 -0.000953167 0.000041628 7 1 -0.000626940 0.000773655 0.003033097 8 1 0.000168198 0.000063413 -0.000104665 9 1 -0.000222938 -0.000310830 0.000629283 10 6 -0.001182329 -0.001874677 -0.002915038 11 6 -0.000997719 0.003610238 0.000458076 12 1 -0.000488756 0.000122973 -0.000062510 13 1 0.000179856 0.000013892 -0.000054004 14 1 -0.001824711 0.000016947 -0.001136724 15 16 0.004748762 -0.001113411 0.006896995 16 8 -0.001358539 -0.001060286 -0.005948960 17 1 -0.000025093 -0.000141342 -0.002228224 18 1 0.000420554 0.000127615 0.000665839 19 8 -0.001323304 -0.000503489 -0.001071640 ------------------------------------------------------------------- Cartesian Forces: Max 0.006896995 RMS 0.002010841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006468114 RMS 0.001158391 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 DE= -1.43D-03 DEPred=-1.44D-03 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 4.0363D+00 1.1577D+00 Trust test= 9.93D-01 RLast= 3.86D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.01779 0.01994 0.02047 0.02125 Eigenvalues --- 0.02154 0.02184 0.02269 0.02378 0.02806 Eigenvalues --- 0.03035 0.03642 0.05321 0.06664 0.07099 Eigenvalues --- 0.08479 0.10099 0.10364 0.12092 0.12264 Eigenvalues --- 0.13216 0.15535 0.15998 0.16000 0.16029 Eigenvalues --- 0.16863 0.18160 0.20594 0.21999 0.22508 Eigenvalues --- 0.22854 0.24084 0.24380 0.25305 0.32107 Eigenvalues --- 0.33640 0.33663 0.33685 0.33880 0.37628 Eigenvalues --- 0.39835 0.40950 0.42498 0.45218 0.48476 Eigenvalues --- 0.50763 0.53980 0.59206 0.67149 0.69758 Eigenvalues --- 0.84250 RFO step: Lambda=-9.40470044D-04 EMin= 4.57711484D-03 Quartic linear search produced a step of 0.03638. Iteration 1 RMS(Cart)= 0.02489189 RMS(Int)= 0.00068884 Iteration 2 RMS(Cart)= 0.00060714 RMS(Int)= 0.00017582 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00017582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63025 0.00177 -0.00007 0.00076 0.00071 2.63096 R2 2.64600 0.00108 -0.00014 0.00075 0.00065 2.64665 R3 2.05881 -0.00016 0.00006 -0.00099 -0.00093 2.05787 R4 2.65515 0.00304 -0.00100 0.00249 0.00146 2.65661 R5 2.05652 0.00044 -0.00011 -0.00001 -0.00012 2.05640 R6 2.64759 0.00423 -0.00061 0.00665 0.00608 2.65367 R7 2.81666 -0.00228 0.00015 -0.00515 -0.00503 2.81163 R8 2.65457 0.00263 -0.00075 0.00240 0.00163 2.65620 R9 2.83516 0.00098 0.00039 0.00259 0.00311 2.83826 R10 2.63027 0.00194 -0.00013 0.00038 0.00028 2.63056 R11 2.05877 0.00037 0.00000 -0.00024 -0.00024 2.05853 R12 2.05765 -0.00016 0.00008 -0.00087 -0.00079 2.05686 R13 2.10317 -0.00285 -0.00022 -0.01139 -0.01161 2.09157 R14 3.45845 -0.00003 -0.00035 -0.00477 -0.00512 3.45333 R15 2.09593 -0.00180 0.00093 -0.00194 -0.00102 2.09492 R16 2.09958 0.00099 -0.00037 0.00318 0.00281 2.10239 R17 2.70477 0.00069 0.00062 0.00650 0.00711 2.71188 R18 2.10133 -0.00057 0.00010 -0.00149 -0.00139 2.09993 R19 3.12087 0.00647 -0.00012 0.03772 0.03744 3.15831 R20 2.75960 -0.00032 0.00051 0.00319 0.00370 2.76330 A1 2.09333 0.00034 -0.00012 -0.00011 -0.00021 2.09312 A2 2.09682 -0.00025 0.00013 -0.00009 0.00004 2.09686 A3 2.09301 -0.00009 -0.00002 0.00020 0.00018 2.09319 A4 2.10350 0.00016 0.00012 0.00122 0.00126 2.10476 A5 2.09379 -0.00050 0.00024 -0.00246 -0.00221 2.09159 A6 2.08588 0.00034 -0.00036 0.00129 0.00095 2.08683 A7 2.08756 -0.00062 0.00002 -0.00106 -0.00101 2.08655 A8 2.08176 -0.00060 0.00031 -0.00211 -0.00156 2.08020 A9 2.11375 0.00123 -0.00032 0.00335 0.00268 2.11643 A10 2.08506 -0.00039 0.00018 -0.00206 -0.00189 2.08317 A11 2.15513 0.00040 0.00017 0.00164 0.00164 2.15677 A12 2.04283 0.00000 -0.00035 0.00038 0.00021 2.04303 A13 2.10632 0.00008 0.00003 0.00163 0.00160 2.10792 A14 2.08759 0.00029 -0.00022 0.00029 0.00010 2.08768 A15 2.08928 -0.00037 0.00019 -0.00192 -0.00170 2.08758 A16 2.09060 0.00043 -0.00022 0.00036 0.00015 2.09076 A17 2.09480 -0.00018 0.00007 -0.00007 0.00000 2.09480 A18 2.09778 -0.00025 0.00015 -0.00029 -0.00015 2.09763 A19 1.91390 0.00114 0.00049 0.02839 0.02896 1.94286 A20 1.94514 -0.00031 -0.00093 -0.01645 -0.01792 1.92722 A21 1.95153 -0.00037 0.00070 0.00049 0.00133 1.95286 A22 1.88617 -0.00011 -0.00072 0.00671 0.00624 1.89242 A23 1.87563 -0.00088 -0.00014 -0.01753 -0.01775 1.85788 A24 1.88897 0.00051 0.00057 -0.00181 -0.00113 1.88784 A25 1.94112 -0.00014 -0.00073 -0.00337 -0.00407 1.93705 A26 2.04484 -0.00187 -0.00001 -0.01411 -0.01452 2.03032 A27 1.93747 0.00038 0.00072 0.00161 0.00242 1.93989 A28 1.80993 0.00229 0.00034 0.02983 0.03046 1.84039 A29 1.91357 -0.00037 -0.00002 -0.00545 -0.00548 1.90809 A30 1.80742 -0.00019 -0.00030 -0.00743 -0.00781 1.79962 A31 1.72325 -0.00025 -0.00019 -0.01951 -0.02072 1.70253 A32 1.87056 -0.00062 -0.00091 0.00490 0.00398 1.87454 A33 1.98551 -0.00111 0.00075 -0.01460 -0.01379 1.97172 A34 2.15809 0.00067 -0.00187 -0.01088 -0.01353 2.14456 D1 -0.00441 0.00009 -0.00008 0.00154 0.00145 -0.00297 D2 -3.14076 -0.00010 0.00043 -0.00755 -0.00716 3.13526 D3 -3.13884 0.00002 -0.00004 0.00046 0.00044 -3.13840 D4 0.00800 -0.00016 0.00048 -0.00863 -0.00817 -0.00017 D5 0.00369 -0.00004 0.00047 0.00181 0.00231 0.00600 D6 -3.13341 -0.00005 0.00043 0.00040 0.00086 -3.13255 D7 3.13813 0.00003 0.00042 0.00289 0.00331 3.14145 D8 0.00103 0.00001 0.00039 0.00148 0.00187 0.00290 D9 0.00173 -0.00014 -0.00049 -0.00888 -0.00941 -0.00768 D10 3.12708 0.00028 -0.00095 0.00434 0.00326 3.13034 D11 3.13810 0.00004 -0.00100 0.00016 -0.00083 3.13727 D12 -0.01974 0.00046 -0.00146 0.01338 0.01184 -0.00789 D13 0.00165 0.00014 0.00067 0.01276 0.01349 0.01514 D14 -3.11926 0.00012 0.00083 0.01462 0.01547 -3.10379 D15 -3.12340 -0.00028 0.00114 -0.00065 0.00059 -3.12281 D16 0.03888 -0.00029 0.00130 0.00120 0.00257 0.04145 D17 1.67737 -0.00017 0.00203 -0.00041 0.00178 1.67915 D18 -2.51808 0.00023 0.00087 0.01612 0.01697 -2.50111 D19 -0.40126 0.00041 0.00145 0.00251 0.00396 -0.39730 D20 -1.48072 0.00024 0.00156 0.01297 0.01464 -1.46608 D21 0.60702 0.00065 0.00040 0.02951 0.02983 0.63685 D22 2.72383 0.00082 0.00099 0.01590 0.01682 2.74065 D23 -0.00236 -0.00009 -0.00029 -0.00954 -0.00989 -0.01225 D24 3.13776 -0.00009 -0.00042 -0.00987 -0.01032 3.12744 D25 3.11986 -0.00007 -0.00043 -0.01126 -0.01173 3.10813 D26 -0.02320 -0.00007 -0.00057 -0.01159 -0.01216 -0.03536 D27 -2.35943 -0.00078 0.00008 -0.01961 -0.01936 -2.37879 D28 -0.28254 0.00081 -0.00006 0.00735 0.00750 -0.27505 D29 1.78808 -0.00049 0.00010 -0.01140 -0.01121 1.77687 D30 0.80238 -0.00080 0.00023 -0.01777 -0.01740 0.78498 D31 2.87927 0.00080 0.00009 0.00919 0.00946 2.88873 D32 -1.33329 -0.00050 0.00026 -0.00956 -0.00924 -1.34253 D33 -0.00030 0.00004 -0.00028 0.00222 0.00196 0.00165 D34 3.13679 0.00006 -0.00025 0.00363 0.00341 3.14020 D35 -3.14042 0.00004 -0.00015 0.00255 0.00239 -3.13804 D36 -0.00333 0.00006 -0.00011 0.00396 0.00384 0.00051 D37 -0.90683 0.00024 -0.00328 -0.05007 -0.05308 -0.95990 D38 1.15800 -0.00131 -0.00286 -0.07294 -0.07574 1.08226 D39 1.19727 0.00138 -0.00374 -0.02068 -0.02430 1.17297 D40 -3.02109 -0.00016 -0.00332 -0.04355 -0.04697 -3.06806 D41 -3.05969 0.00056 -0.00397 -0.03870 -0.04249 -3.10218 D42 -0.99486 -0.00099 -0.00355 -0.06158 -0.06516 -1.06002 D43 -0.24408 -0.00057 -0.00322 -0.04620 -0.04911 -0.29320 D44 1.90163 -0.00015 -0.00391 -0.03638 -0.04013 1.86150 D45 -2.38320 0.00024 -0.00391 -0.03393 -0.03768 -2.42088 D46 0.76546 0.00064 0.00450 0.06628 0.07076 0.83622 D47 -1.21039 0.00188 0.00538 0.07649 0.08185 -1.12855 Item Value Threshold Converged? Maximum Force 0.006468 0.000450 NO RMS Force 0.001158 0.000300 NO Maximum Displacement 0.183395 0.001800 NO RMS Displacement 0.025002 0.001200 NO Predicted change in Energy=-4.920879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.752855 -1.121915 0.497966 2 6 0 -6.416886 -0.874197 0.801551 3 6 0 -5.779465 0.286845 0.330377 4 6 0 -6.497093 1.198250 -0.461014 5 6 0 -7.847899 0.942376 -0.753529 6 6 0 -8.473640 -0.207602 -0.280511 7 1 0 -3.676085 0.183983 -0.118265 8 1 0 -8.240149 -2.022210 0.869305 9 1 0 -5.859862 -1.582648 1.411468 10 6 0 -4.354837 0.527434 0.685703 11 6 0 -5.894008 2.441179 -1.050296 12 1 0 -8.412235 1.653162 -1.355970 13 1 0 -9.520502 -0.395537 -0.511738 14 1 0 -6.577136 3.311034 -0.930188 15 16 0 -4.060299 2.308625 0.968702 16 8 0 -4.638048 2.862496 -0.498507 17 1 0 -4.059019 -0.021679 1.602176 18 1 0 -5.661823 2.301990 -2.128054 19 8 0 -4.892730 2.715237 2.100061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392243 0.000000 3 C 2.430424 1.405820 0.000000 4 C 2.807089 2.428073 1.404261 0.000000 5 C 2.415900 2.786756 2.425488 1.405600 0.000000 6 C 1.400545 2.417736 2.806464 2.432229 1.392030 7 H 4.324948 3.078604 2.153154 3.017334 4.287511 8 H 1.088980 2.155647 3.417184 3.896069 3.402384 9 H 2.151786 1.088199 2.161071 3.412572 3.874951 10 C 3.781816 2.496005 1.487853 2.520757 3.800664 11 C 4.306747 3.833335 2.561354 1.501945 2.480357 12 H 3.401899 3.876063 3.412048 2.162328 1.089325 13 H 2.161412 3.403862 3.894889 3.418147 2.155476 14 H 4.803434 4.532192 3.372095 2.165730 2.693805 15 S 5.062131 3.963811 2.729576 3.035620 4.379341 16 O 5.154660 4.337891 2.936641 2.495430 3.749005 17 H 4.009267 2.631981 2.161618 3.418944 4.564466 18 H 4.794948 4.386442 3.180964 2.166781 2.918355 19 O 5.046857 4.110136 3.132917 3.381469 4.474263 6 7 8 9 10 6 C 0.000000 7 H 4.816244 0.000000 8 H 2.160879 5.164617 0.000000 9 H 3.403731 3.198430 2.480509 0.000000 10 C 4.293995 1.106809 4.650812 2.691521 0.000000 11 C 3.776654 3.298909 5.395469 4.717270 3.007517 12 H 2.150076 5.110922 4.299980 4.964252 4.679549 13 H 1.088441 5.886245 2.488503 4.302120 5.382364 14 H 4.049643 4.342093 5.869180 5.472290 3.911285 15 S 5.231588 2.417275 6.019731 4.310043 1.827425 16 O 4.917804 2.871305 6.221447 4.990004 2.633454 17 H 4.802911 1.774500 4.692662 2.390822 1.108583 18 H 4.197354 3.531057 5.859235 5.259073 3.574142 19 O 5.199330 3.578889 5.929872 4.458847 2.660117 11 12 13 14 15 11 C 0.000000 12 H 2.656290 0.000000 13 H 4.635565 2.477529 0.000000 14 H 1.112536 2.509465 4.751544 0.000000 15 S 2.730643 4.977257 6.270408 3.308335 0.000000 16 O 1.435066 4.054901 5.869694 2.036565 1.671308 17 H 4.058135 5.523243 5.868236 4.884747 2.414872 18 H 1.111236 2.929480 4.977804 1.814069 3.486376 19 O 3.316988 5.045698 6.157490 3.517756 1.462276 16 17 18 19 16 O 0.000000 17 H 3.614776 0.000000 18 H 2.004421 4.677930 0.000000 19 O 2.615168 2.904079 4.317317 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 2.882405 -0.894923 -0.143416 2 6 0 1.658356 -1.431608 0.246476 3 6 0 0.530491 -0.606013 0.396946 4 6 0 0.645304 0.773336 0.159959 5 6 0 1.883789 1.302713 -0.242072 6 6 0 2.995531 0.478626 -0.392597 7 1 0 -0.925678 -1.132638 1.893044 8 1 0 3.750620 -1.541724 -0.260595 9 1 0 1.570640 -2.499935 0.433986 10 6 0 -0.765604 -1.214797 0.800957 11 6 0 -0.486905 1.743892 0.338742 12 1 0 1.974291 2.370096 -0.439886 13 1 0 3.949660 0.898554 -0.705652 14 1 0 -0.532499 2.463355 -0.508626 15 16 0 -2.153042 -0.384257 -0.050336 16 8 0 -1.802279 1.177503 0.430439 17 1 0 -0.808206 -2.295563 0.557882 18 1 0 -0.387045 2.305062 1.292661 19 8 0 -1.973136 -0.593310 -1.486365 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0314216 0.7641549 0.6392587 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 343.6311839320 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003461 0.003336 -0.001996 Ang= -0.60 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) = -0.773548098715E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238178 -0.000404628 -0.000016948 2 6 0.000259298 -0.000840554 0.000993783 3 6 0.002523940 0.000445346 -0.000209274 4 6 0.000637286 -0.000317621 -0.001495492 5 6 -0.000238522 0.001220646 -0.000620209 6 6 -0.000802765 -0.001221455 0.000389464 7 1 -0.000680068 0.000117462 -0.000183769 8 1 0.000072387 -0.000067993 -0.000017695 9 1 -0.000015121 -0.000344049 0.000373189 10 6 -0.000463380 -0.000071442 0.001881974 11 6 0.001495884 0.001706062 0.002787374 12 1 -0.000366068 0.000160005 -0.000223197 13 1 -0.000010976 0.000002631 -0.000037925 14 1 0.001116650 -0.000116390 0.000084384 15 16 0.000138350 0.001985890 0.001434478 16 8 -0.002727092 -0.000803175 -0.002030214 17 1 -0.000274220 -0.000705665 -0.001312995 18 1 0.000249707 -0.000079772 0.000286998 19 8 0.000322887 -0.000665299 -0.002083925 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787374 RMS 0.001038998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003357974 RMS 0.000638992 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 15 16 17 18 DE= -4.90D-04 DEPred=-4.92D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 4.0363D+00 6.2891D-01 Trust test= 9.96D-01 RLast= 2.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.01858 0.01995 0.02074 0.02125 Eigenvalues --- 0.02154 0.02186 0.02265 0.02417 0.02803 Eigenvalues --- 0.03015 0.04159 0.05443 0.06311 0.07119 Eigenvalues --- 0.08538 0.10070 0.10467 0.12080 0.12551 Eigenvalues --- 0.13103 0.15547 0.15996 0.16000 0.16027 Eigenvalues --- 0.16823 0.18476 0.20573 0.21998 0.22528 Eigenvalues --- 0.22822 0.24083 0.24380 0.25927 0.32129 Eigenvalues --- 0.33642 0.33664 0.33685 0.33937 0.38895 Eigenvalues --- 0.39911 0.41249 0.43853 0.45692 0.48493 Eigenvalues --- 0.50732 0.53986 0.60247 0.66465 0.70820 Eigenvalues --- 0.83819 RFO step: Lambda=-2.14827836D-04 EMin= 3.69560936D-03 Quartic linear search produced a step of 0.04022. Iteration 1 RMS(Cart)= 0.01615578 RMS(Int)= 0.00031627 Iteration 2 RMS(Cart)= 0.00028497 RMS(Int)= 0.00009901 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63096 0.00135 0.00003 0.00090 0.00094 2.63190 R2 2.64665 0.00041 0.00003 0.00087 0.00091 2.64756 R3 2.05787 0.00002 -0.00004 0.00011 0.00007 2.05794 R4 2.65661 0.00197 0.00006 0.00182 0.00188 2.65849 R5 2.05640 0.00043 0.00000 0.00060 0.00060 2.05700 R6 2.65367 0.00086 0.00024 -0.00036 -0.00008 2.65359 R7 2.81163 -0.00093 -0.00020 0.00077 0.00063 2.81227 R8 2.65620 0.00130 0.00007 0.00098 0.00103 2.65723 R9 2.83826 0.00035 0.00012 0.00209 0.00222 2.84049 R10 2.63056 0.00176 0.00001 0.00132 0.00134 2.63190 R11 2.05853 0.00042 -0.00001 0.00097 0.00096 2.05949 R12 2.05686 0.00002 -0.00003 0.00021 0.00017 2.05703 R13 2.09157 -0.00032 -0.00047 0.00100 0.00053 2.09210 R14 3.45333 0.00117 -0.00021 0.00566 0.00550 3.45883 R15 2.09492 -0.00081 -0.00004 -0.00104 -0.00108 2.09383 R16 2.10239 -0.00077 0.00011 -0.00377 -0.00366 2.09873 R17 2.71188 -0.00336 0.00029 -0.00586 -0.00565 2.70623 R18 2.09993 -0.00022 -0.00006 0.00075 0.00069 2.10062 R19 3.15831 -0.00011 0.00151 0.00660 0.00801 3.16632 R20 2.76330 -0.00198 0.00015 -0.00257 -0.00242 2.76088 A1 2.09312 0.00008 -0.00001 -0.00005 -0.00005 2.09307 A2 2.09686 -0.00011 0.00000 0.00054 0.00054 2.09739 A3 2.09319 0.00003 0.00001 -0.00049 -0.00049 2.09270 A4 2.10476 -0.00012 0.00005 -0.00020 -0.00016 2.10460 A5 2.09159 -0.00018 -0.00009 0.00013 0.00005 2.09164 A6 2.08683 0.00031 0.00004 0.00007 0.00012 2.08694 A7 2.08655 -0.00006 -0.00004 0.00005 0.00000 2.08655 A8 2.08020 0.00045 -0.00006 0.00225 0.00225 2.08244 A9 2.11643 -0.00039 0.00011 -0.00234 -0.00233 2.11410 A10 2.08317 0.00009 -0.00008 0.00037 0.00032 2.08349 A11 2.15677 -0.00043 0.00007 -0.00115 -0.00123 2.15555 A12 2.04303 0.00034 0.00001 0.00088 0.00100 2.04403 A13 2.10792 -0.00016 0.00006 -0.00030 -0.00026 2.10766 A14 2.08768 0.00027 0.00000 -0.00023 -0.00021 2.08747 A15 2.08758 -0.00011 -0.00007 0.00053 0.00047 2.08806 A16 2.09076 0.00017 0.00001 0.00008 0.00009 2.09084 A17 2.09480 -0.00006 0.00000 -0.00070 -0.00070 2.09410 A18 2.09763 -0.00011 -0.00001 0.00061 0.00060 2.09823 A19 1.94286 -0.00039 0.00116 -0.00751 -0.00638 1.93648 A20 1.92722 0.00015 -0.00072 -0.00524 -0.00617 1.92104 A21 1.95286 -0.00059 0.00005 0.00327 0.00338 1.95625 A22 1.89242 -0.00017 0.00025 -0.00692 -0.00670 1.88572 A23 1.85788 -0.00007 -0.00071 0.00393 0.00322 1.86111 A24 1.88784 0.00111 -0.00005 0.01303 0.01305 1.90089 A25 1.93705 0.00057 -0.00016 0.00493 0.00480 1.94185 A26 2.03032 0.00115 -0.00058 0.00141 0.00044 2.03076 A27 1.93989 -0.00041 0.00010 -0.00179 -0.00158 1.93831 A28 1.84039 -0.00092 0.00122 0.00158 0.00298 1.84337 A29 1.90809 0.00013 -0.00022 0.00068 0.00044 1.90853 A30 1.79962 -0.00064 -0.00031 -0.00744 -0.00772 1.79190 A31 1.70253 0.00009 -0.00083 -0.01220 -0.01353 1.68899 A32 1.87454 -0.00047 0.00016 0.00402 0.00420 1.87874 A33 1.97172 -0.00053 -0.00055 -0.00081 -0.00126 1.97047 A34 2.14456 -0.00021 -0.00054 -0.01437 -0.01544 2.12912 D1 -0.00297 -0.00006 0.00006 -0.00251 -0.00246 -0.00543 D2 3.13526 -0.00007 -0.00029 -0.00207 -0.00239 3.13287 D3 -3.13840 -0.00007 0.00002 -0.00165 -0.00163 -3.14003 D4 -0.00017 -0.00008 -0.00033 -0.00122 -0.00156 -0.00173 D5 0.00600 -0.00006 0.00009 0.00128 0.00138 0.00738 D6 -3.13255 0.00001 0.00003 0.00334 0.00339 -3.12916 D7 3.14145 -0.00005 0.00013 0.00043 0.00056 -3.14118 D8 0.00290 0.00002 0.00008 0.00249 0.00256 0.00546 D9 -0.00768 0.00014 -0.00038 0.00029 -0.00009 -0.00777 D10 3.13034 -0.00004 0.00013 -0.01109 -0.01102 3.11933 D11 3.13727 0.00015 -0.00003 -0.00014 -0.00016 3.13711 D12 -0.00789 -0.00004 0.00048 -0.01152 -0.01109 -0.01898 D13 0.01514 -0.00009 0.00054 0.00311 0.00368 0.01881 D14 -3.10379 -0.00036 0.00062 -0.00227 -0.00164 -3.10543 D15 -3.12281 0.00009 0.00002 0.01472 0.01479 -3.10801 D16 0.04145 -0.00018 0.00010 0.00934 0.00947 0.05093 D17 1.67915 -0.00002 0.00007 0.02707 0.02716 1.70631 D18 -2.50111 -0.00038 0.00068 0.00985 0.01054 -2.49056 D19 -0.39730 0.00073 0.00016 0.02497 0.02513 -0.37217 D20 -1.46608 -0.00020 0.00059 0.01549 0.01606 -1.45002 D21 0.63685 -0.00057 0.00120 -0.00173 -0.00055 0.63630 D22 2.74065 0.00055 0.00068 0.01340 0.01404 2.75469 D23 -0.01225 -0.00003 -0.00040 -0.00436 -0.00479 -0.01704 D24 3.12744 -0.00004 -0.00042 -0.00348 -0.00391 3.12353 D25 3.10813 0.00021 -0.00047 0.00064 0.00017 3.10830 D26 -0.03536 0.00021 -0.00049 0.00153 0.00105 -0.03431 D27 -2.37879 0.00035 -0.00078 0.00897 0.00830 -2.37050 D28 -0.27505 0.00043 0.00030 0.01607 0.01650 -0.25855 D29 1.77687 0.00007 -0.00045 0.00592 0.00549 1.78237 D30 0.78498 0.00009 -0.00070 0.00371 0.00309 0.78808 D31 2.88873 0.00016 0.00038 0.01081 0.01130 2.90003 D32 -1.34253 -0.00019 -0.00037 0.00066 0.00029 -1.34224 D33 0.00165 0.00011 0.00008 0.00217 0.00226 0.00391 D34 3.14020 0.00004 0.00014 0.00009 0.00024 3.14044 D35 -3.13804 0.00011 0.00010 0.00128 0.00138 -3.13666 D36 0.00051 0.00004 0.00015 -0.00079 -0.00064 -0.00013 D37 -0.95990 0.00029 -0.00213 -0.02526 -0.02734 -0.98724 D38 1.08226 -0.00039 -0.00305 -0.03002 -0.03310 1.04916 D39 1.17297 -0.00021 -0.00098 -0.04235 -0.04327 1.12970 D40 -3.06806 -0.00089 -0.00189 -0.04711 -0.04903 -3.11709 D41 -3.10218 0.00020 -0.00171 -0.03453 -0.03618 -3.13836 D42 -1.06002 -0.00048 -0.00262 -0.03929 -0.04194 -1.10196 D43 -0.29320 -0.00044 -0.00198 -0.05075 -0.05260 -0.34579 D44 1.86150 0.00035 -0.00161 -0.04221 -0.04374 1.81775 D45 -2.42088 -0.00013 -0.00152 -0.04391 -0.04529 -2.46618 D46 0.83622 -0.00006 0.00285 0.05154 0.05425 0.89047 D47 -1.12855 0.00060 0.00329 0.05351 0.05680 -1.07175 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.109931 0.001800 NO RMS Displacement 0.016267 0.001200 NO Predicted change in Energy=-1.084427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.752458 -1.122762 0.499543 2 6 0 -6.414430 -0.879203 0.799697 3 6 0 -5.774615 0.281224 0.327289 4 6 0 -6.491871 1.195230 -0.461363 5 6 0 -7.845959 0.945921 -0.746917 6 6 0 -8.473707 -0.203831 -0.273921 7 1 0 -3.675193 0.205198 -0.125806 8 1 0 -8.241483 -2.022540 0.869963 9 1 0 -5.857591 -1.590046 1.407562 10 6 0 -4.352149 0.527432 0.688777 11 6 0 -5.885363 2.438509 -1.049391 12 1 0 -8.410720 1.661268 -1.344464 13 1 0 -9.522679 -0.387520 -0.499354 14 1 0 -6.557403 3.313472 -0.921976 15 16 0 -4.078322 2.313533 0.980299 16 8 0 -4.620137 2.843007 -0.514208 17 1 0 -4.049069 -0.034843 1.594134 18 1 0 -5.660521 2.300938 -2.129287 19 8 0 -4.950903 2.721834 2.078658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392742 0.000000 3 C 2.431606 1.406813 0.000000 4 C 2.808114 2.428897 1.404221 0.000000 5 C 2.416993 2.787896 2.426151 1.406148 0.000000 6 C 1.401029 2.418553 2.807460 2.433142 1.392739 7 H 4.333431 3.088025 2.149104 3.004403 4.281324 8 H 1.089016 2.156450 3.418663 3.897129 3.403307 9 H 2.152526 1.088516 2.162296 3.413642 3.876405 10 C 3.784316 2.498786 1.488187 2.519362 3.800402 11 C 4.309047 3.834872 2.561521 1.503120 2.482589 12 H 3.403600 3.877704 3.412965 2.163109 1.089834 13 H 2.161496 3.404482 3.895965 3.419406 2.156558 14 H 4.809267 4.534658 3.371639 2.168734 2.701170 15 S 5.053565 3.960250 2.726557 3.025592 4.364485 16 O 5.154265 4.335975 2.933201 2.494263 3.749536 17 H 4.012080 2.634200 2.163863 3.421320 4.567143 18 H 4.796736 4.388693 3.182300 2.166958 2.919446 19 O 5.012308 4.092080 3.114863 3.340181 4.418042 6 7 8 9 10 6 C 0.000000 7 H 4.818192 0.000000 8 H 2.161041 5.177391 0.000000 9 H 3.404855 3.215117 2.481734 0.000000 10 C 4.295204 1.107091 4.654257 2.695686 0.000000 11 C 3.779264 3.274987 5.397793 4.718754 3.004028 12 H 2.151424 5.102007 4.301484 4.966201 4.678851 13 H 1.088533 5.889308 2.487928 4.302937 5.383603 14 H 4.057538 4.313049 5.875389 5.473662 3.901242 15 S 5.218199 2.414758 6.012122 4.311181 1.830334 16 O 4.918431 2.828748 6.221224 4.987630 2.623142 17 H 4.805789 1.776400 4.695924 2.392535 1.108009 18 H 4.198842 3.513914 5.860831 5.261930 3.577519 19 O 5.148232 3.580581 5.898978 4.456991 2.665647 11 12 13 14 15 11 C 0.000000 12 H 2.658683 0.000000 13 H 4.638863 2.479556 0.000000 14 H 1.110600 2.518542 4.761177 0.000000 15 S 2.720415 4.959802 6.255085 3.280910 0.000000 16 O 1.432074 4.056396 5.871239 2.034849 1.675547 17 H 4.059269 5.525952 5.870902 4.881984 2.427451 18 H 1.111601 2.930652 4.980036 1.813070 3.488988 19 O 3.276915 4.981254 6.100440 3.454661 1.460993 16 17 18 19 16 O 0.000000 17 H 3.612927 0.000000 18 H 1.996176 4.681508 0.000000 19 O 2.616685 2.940635 4.288066 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 2.883158 -0.882087 -0.141774 2 6 0 1.663482 -1.427204 0.251884 3 6 0 0.529813 -0.608492 0.405606 4 6 0 0.634829 0.771525 0.168206 5 6 0 1.867799 1.309005 -0.241857 6 6 0 2.985502 0.492179 -0.394361 7 1 0 -0.937406 -1.124272 1.888806 8 1 0 3.756110 -1.522328 -0.260106 9 1 0 1.583499 -2.496374 0.439893 10 6 0 -0.766111 -1.224917 0.799688 11 6 0 -0.505805 1.733657 0.348839 12 1 0 1.949190 2.376925 -0.443502 13 1 0 3.935436 0.917394 -0.713298 14 1 0 -0.567726 2.448520 -0.498846 15 16 0 -2.146420 -0.395505 -0.070337 16 8 0 -1.811724 1.157168 0.463180 17 1 0 -0.797993 -2.308904 0.572444 18 1 0 -0.404642 2.298861 1.300662 19 8 0 -1.929493 -0.562634 -1.505437 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0282545 0.7671365 0.6438016 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 343.8744064612 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003910 0.001583 -0.002385 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) = -0.774842047073E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000812931 0.000063798 -0.000232501 2 6 0.000333417 -0.000377281 0.000454556 3 6 0.001680543 0.000008516 0.001025703 4 6 -0.000083384 0.000166487 -0.001526759 5 6 0.000034029 0.000721160 -0.000668224 6 6 -0.000238151 -0.000798820 0.000478781 7 1 -0.000186752 -0.000137476 0.000105599 8 1 0.000153360 -0.000000440 -0.000000289 9 1 -0.000119739 -0.000138168 0.000228302 10 6 -0.000714324 0.000241002 0.001010266 11 6 0.000907212 0.000370972 0.001062151 12 1 -0.000200961 -0.000084028 -0.000033654 13 1 0.000110362 0.000074653 -0.000092772 14 1 0.000182622 0.000176339 0.000269763 15 16 0.001093430 0.000335970 0.000459916 16 8 -0.001279306 -0.000273381 0.000225273 17 1 -0.000343555 0.000049663 -0.001402026 18 1 -0.000356842 -0.000184601 -0.000126426 19 8 -0.000159031 -0.000214364 -0.001237657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001680543 RMS 0.000600082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001264776 RMS 0.000340810 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -1.29D-04 DEPred=-1.08D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 4.0363D+00 4.8571D-01 Trust test= 1.19D+00 RLast= 1.62D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00412 0.01869 0.01995 0.02065 0.02123 Eigenvalues --- 0.02151 0.02182 0.02253 0.02423 0.02864 Eigenvalues --- 0.02980 0.04077 0.05407 0.05913 0.07063 Eigenvalues --- 0.08515 0.09922 0.10459 0.11688 0.12519 Eigenvalues --- 0.13149 0.15524 0.15995 0.16000 0.16029 Eigenvalues --- 0.16556 0.18384 0.20842 0.22000 0.22482 Eigenvalues --- 0.22991 0.24098 0.24455 0.25713 0.32751 Eigenvalues --- 0.33649 0.33664 0.33684 0.34221 0.37916 Eigenvalues --- 0.39867 0.41248 0.43533 0.45629 0.48460 Eigenvalues --- 0.50053 0.53950 0.57384 0.65730 0.69115 Eigenvalues --- 0.83243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-2.69674516D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23588 -0.23588 Iteration 1 RMS(Cart)= 0.00677099 RMS(Int)= 0.00005529 Iteration 2 RMS(Cart)= 0.00004381 RMS(Int)= 0.00003267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63190 0.00062 0.00022 0.00090 0.00113 2.63303 R2 2.64756 -0.00007 0.00022 -0.00080 -0.00058 2.64698 R3 2.05794 -0.00007 0.00002 -0.00027 -0.00025 2.05769 R4 2.65849 0.00074 0.00044 0.00081 0.00125 2.65974 R5 2.05700 0.00016 0.00014 0.00028 0.00042 2.05742 R6 2.65359 0.00097 -0.00002 0.00208 0.00207 2.65566 R7 2.81227 -0.00087 0.00015 -0.00059 -0.00040 2.81186 R8 2.65723 0.00042 0.00024 0.00000 0.00024 2.65747 R9 2.84049 -0.00024 0.00052 0.00102 0.00153 2.84202 R10 2.63190 0.00078 0.00032 0.00114 0.00146 2.63335 R11 2.05949 0.00007 0.00023 0.00016 0.00039 2.05988 R12 2.05703 -0.00010 0.00004 -0.00032 -0.00028 2.05675 R13 2.09210 -0.00015 0.00013 -0.00066 -0.00053 2.09157 R14 3.45883 0.00012 0.00130 -0.00064 0.00069 3.45951 R15 2.09383 -0.00126 -0.00026 -0.00514 -0.00540 2.08843 R16 2.09873 0.00006 -0.00086 0.00045 -0.00041 2.09832 R17 2.70623 -0.00088 -0.00133 -0.00183 -0.00320 2.70303 R18 2.10062 0.00007 0.00016 0.00047 0.00064 2.10126 R19 3.16632 -0.00037 0.00189 0.00695 0.00882 3.17514 R20 2.76088 -0.00090 -0.00057 0.00011 -0.00047 2.76041 A1 2.09307 0.00017 -0.00001 0.00047 0.00046 2.09353 A2 2.09739 -0.00022 0.00013 -0.00110 -0.00097 2.09642 A3 2.09270 0.00005 -0.00012 0.00064 0.00052 2.09322 A4 2.10460 -0.00014 -0.00004 -0.00016 -0.00021 2.10439 A5 2.09164 -0.00013 0.00001 -0.00113 -0.00111 2.09052 A6 2.08694 0.00027 0.00003 0.00129 0.00132 2.08826 A7 2.08655 -0.00012 0.00000 -0.00072 -0.00073 2.08583 A8 2.08244 0.00023 0.00053 0.00018 0.00073 2.08317 A9 2.11410 -0.00011 -0.00055 0.00058 0.00000 2.11410 A10 2.08349 0.00009 0.00007 0.00066 0.00075 2.08423 A11 2.15555 -0.00030 -0.00029 -0.00008 -0.00045 2.15510 A12 2.04403 0.00021 0.00024 -0.00050 -0.00022 2.04381 A13 2.10766 -0.00021 -0.00006 -0.00067 -0.00074 2.10692 A14 2.08747 0.00032 -0.00005 0.00161 0.00157 2.08904 A15 2.08806 -0.00011 0.00011 -0.00094 -0.00082 2.08723 A16 2.09084 0.00020 0.00002 0.00045 0.00047 2.09132 A17 2.09410 0.00001 -0.00017 0.00053 0.00036 2.09446 A18 2.09823 -0.00021 0.00014 -0.00098 -0.00083 2.09740 A19 1.93648 -0.00018 -0.00151 -0.00113 -0.00264 1.93384 A20 1.92104 0.00038 -0.00146 0.00394 0.00242 1.92346 A21 1.95625 -0.00041 0.00080 -0.00174 -0.00095 1.95529 A22 1.88572 -0.00007 -0.00158 -0.00180 -0.00338 1.88234 A23 1.86111 -0.00014 0.00076 -0.00403 -0.00327 1.85784 A24 1.90089 0.00042 0.00308 0.00460 0.00769 1.90859 A25 1.94185 0.00008 0.00113 -0.00056 0.00059 1.94244 A26 2.03076 0.00028 0.00010 0.00274 0.00270 2.03346 A27 1.93831 -0.00037 -0.00037 -0.00341 -0.00374 1.93457 A28 1.84337 -0.00021 0.00070 0.00112 0.00189 1.84526 A29 1.90853 0.00010 0.00010 -0.00009 0.00001 1.90854 A30 1.79190 0.00012 -0.00182 0.00035 -0.00145 1.79045 A31 1.68899 -0.00005 -0.00319 0.00019 -0.00313 1.68586 A32 1.87874 -0.00035 0.00099 -0.00069 0.00025 1.87899 A33 1.97047 -0.00070 -0.00030 -0.01300 -0.01327 1.95719 A34 2.12912 0.00031 -0.00364 0.00005 -0.00375 2.12537 D1 -0.00543 -0.00003 -0.00058 -0.00085 -0.00144 -0.00686 D2 3.13287 -0.00003 -0.00056 -0.00195 -0.00253 3.13035 D3 -3.14003 -0.00005 -0.00038 -0.00201 -0.00239 3.14076 D4 -0.00173 -0.00006 -0.00037 -0.00311 -0.00348 -0.00521 D5 0.00738 -0.00005 0.00033 -0.00142 -0.00110 0.00628 D6 -3.12916 -0.00003 0.00080 -0.00145 -0.00064 -3.12981 D7 -3.14118 -0.00003 0.00013 -0.00028 -0.00015 -3.14133 D8 0.00546 0.00000 0.00060 -0.00030 0.00031 0.00577 D9 -0.00777 0.00009 -0.00002 0.00265 0.00262 -0.00515 D10 3.11933 0.00008 -0.00260 0.00546 0.00284 3.12216 D11 3.13711 0.00010 -0.00004 0.00375 0.00372 3.14082 D12 -0.01898 0.00009 -0.00262 0.00656 0.00393 -0.01505 D13 0.01881 -0.00008 0.00087 -0.00214 -0.00126 0.01755 D14 -3.10543 -0.00028 -0.00039 -0.00777 -0.00815 -3.11359 D15 -3.10801 -0.00007 0.00349 -0.00500 -0.00149 -3.10950 D16 0.05093 -0.00028 0.00223 -0.01063 -0.00838 0.04255 D17 1.70631 -0.00018 0.00641 -0.00171 0.00471 1.71101 D18 -2.49056 -0.00013 0.00249 -0.00212 0.00038 -2.49018 D19 -0.37217 0.00039 0.00593 0.00532 0.01125 -0.36092 D20 -1.45002 -0.00019 0.00379 0.00114 0.00492 -1.44510 D21 0.63630 -0.00014 -0.00013 0.00073 0.00060 0.63690 D22 2.75469 0.00038 0.00331 0.00816 0.01146 2.76615 D23 -0.01704 0.00000 -0.00113 -0.00012 -0.00126 -0.01830 D24 3.12353 -0.00001 -0.00092 -0.00028 -0.00121 3.12232 D25 3.10830 0.00019 0.00004 0.00516 0.00519 3.11350 D26 -0.03431 0.00017 0.00025 0.00500 0.00525 -0.02907 D27 -2.37050 0.00035 0.00196 0.01229 0.01428 -2.35622 D28 -0.25855 0.00035 0.00389 0.01541 0.01935 -0.23920 D29 1.78237 0.00042 0.00130 0.01518 0.01648 1.79884 D30 0.78808 0.00015 0.00073 0.00677 0.00753 0.79561 D31 2.90003 0.00015 0.00266 0.00989 0.01260 2.91263 D32 -1.34224 0.00022 0.00007 0.00966 0.00973 -1.33252 D33 0.00391 0.00006 0.00053 0.00191 0.00245 0.00636 D34 3.14044 0.00004 0.00006 0.00194 0.00200 -3.14075 D35 -3.13666 0.00008 0.00032 0.00207 0.00239 -3.13426 D36 -0.00013 0.00006 -0.00015 0.00210 0.00194 0.00181 D37 -0.98724 0.00037 -0.00645 0.00578 -0.00066 -0.98791 D38 1.04916 -0.00052 -0.00781 -0.00851 -0.01633 1.03283 D39 1.12970 0.00033 -0.01021 0.00565 -0.00454 1.12515 D40 -3.11709 -0.00055 -0.01156 -0.00864 -0.02021 -3.13729 D41 -3.13836 0.00036 -0.00853 0.00234 -0.00620 3.13863 D42 -1.10196 -0.00053 -0.00989 -0.01195 -0.02186 -1.12382 D43 -0.34579 -0.00006 -0.01241 -0.00768 -0.02007 -0.36586 D44 1.81775 0.00007 -0.01032 -0.00568 -0.01598 1.80177 D45 -2.46618 0.00015 -0.01068 -0.00522 -0.01587 -2.48204 D46 0.89047 -0.00035 0.01280 -0.00244 0.01032 0.90079 D47 -1.07175 0.00029 0.01340 0.00218 0.01553 -1.05623 Item Value Threshold Converged? Maximum Force 0.001265 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.030513 0.001800 NO RMS Displacement 0.006774 0.001200 NO Predicted change in Energy=-4.765421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.753100 -1.123020 0.500195 2 6 0 -6.415312 -0.878982 0.803771 3 6 0 -5.773570 0.280417 0.329489 4 6 0 -6.490625 1.193888 -0.461914 5 6 0 -7.844482 0.944762 -0.749334 6 6 0 -8.472509 -0.205838 -0.276496 7 1 0 -3.677050 0.205941 -0.126434 8 1 0 -8.242009 -2.022797 0.870384 9 1 0 -5.861737 -1.588566 1.416473 10 6 0 -4.351239 0.526471 0.690731 11 6 0 -5.884958 2.441399 -1.043881 12 1 0 -8.409807 1.659331 -1.347653 13 1 0 -9.520564 -0.390170 -0.504940 14 1 0 -6.554033 3.316746 -0.905830 15 16 0 -4.072268 2.312446 0.980415 16 8 0 -4.614311 2.838306 -0.520511 17 1 0 -4.047202 -0.042033 1.588352 18 1 0 -5.670258 2.308919 -2.126821 19 8 0 -4.959539 2.729600 2.063242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393338 0.000000 3 C 2.432554 1.407474 0.000000 4 C 2.808480 2.429901 1.405317 0.000000 5 C 2.417726 2.789391 2.427734 1.406273 0.000000 6 C 1.400722 2.419124 2.808547 2.433408 1.393511 7 H 4.332781 3.088757 2.146813 3.000798 4.278008 8 H 1.088885 2.156287 3.419145 3.897361 3.404103 9 H 2.152569 1.088741 2.163886 3.415535 3.878111 10 C 3.785471 2.499695 1.487973 2.520121 3.801513 11 C 4.310361 3.836669 2.562889 1.503930 2.483227 12 H 3.404010 3.879390 3.415253 2.164354 1.090040 13 H 2.161318 3.405034 3.896913 3.419301 2.156623 14 H 4.808971 4.532782 3.369634 2.169703 2.704822 15 S 5.057823 3.963114 2.728970 3.029841 4.369461 16 O 5.156156 4.337691 2.934140 2.495616 3.751249 17 H 4.010774 2.631349 2.160800 3.420732 4.567042 18 H 4.797672 4.393881 3.187312 2.165229 2.913013 19 O 5.008970 4.089915 3.109187 3.328520 4.406713 6 7 8 9 10 6 C 0.000000 7 H 4.815445 0.000000 8 H 2.160973 5.176850 0.000000 9 H 3.405027 3.220819 2.480416 0.000000 10 C 4.296123 1.106810 4.655012 2.698460 0.000000 11 C 3.780498 3.273201 5.398995 4.721705 3.004684 12 H 2.151781 5.099285 4.301849 4.968086 4.680850 13 H 1.088387 5.886024 2.488311 4.302906 5.384402 14 H 4.060198 4.308317 5.874940 5.471239 3.897043 15 S 5.223380 2.412193 6.016077 4.313959 1.830696 16 O 4.920574 2.821897 6.222950 4.990509 2.623146 17 H 4.804980 1.771721 4.694179 2.390365 1.105151 18 H 4.195273 3.520930 5.861818 5.270862 3.585462 19 O 5.141218 3.578870 5.897694 4.458567 2.666007 11 12 13 14 15 11 C 0.000000 12 H 2.660595 0.000000 13 H 4.639599 2.478790 0.000000 14 H 1.110383 2.527080 4.764688 0.000000 15 S 2.720340 4.965954 6.260539 3.275011 0.000000 16 O 1.430383 4.059548 5.873212 2.034673 1.680214 17 H 4.058748 5.526942 5.870330 4.877145 2.431828 18 H 1.111938 2.921334 4.973976 1.813172 3.494066 19 O 3.254792 4.968302 6.093560 3.420897 1.460747 16 17 18 19 16 O 0.000000 17 H 3.614591 0.000000 18 H 1.993867 4.686555 0.000000 19 O 2.608980 2.956320 4.270681 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 2.885350 -0.879200 -0.143339 2 6 0 1.665209 -1.428576 0.245032 3 6 0 0.529977 -0.611608 0.402488 4 6 0 0.634319 0.770556 0.170862 5 6 0 1.867102 1.311714 -0.235333 6 6 0 2.986642 0.496193 -0.388403 7 1 0 -0.936376 -1.128665 1.882782 8 1 0 3.759086 -1.518056 -0.262162 9 1 0 1.587111 -2.499565 0.424591 10 6 0 -0.765390 -1.230326 0.793995 11 6 0 -0.510624 1.729837 0.346049 12 1 0 1.948534 2.380455 -0.433698 13 1 0 3.936624 0.924547 -0.702459 14 1 0 -0.576838 2.438605 -0.506133 15 16 0 -2.149307 -0.401092 -0.071216 16 8 0 -1.813333 1.152812 0.472495 17 1 0 -0.791327 -2.312832 0.572934 18 1 0 -0.405997 2.301894 1.293788 19 8 0 -1.922593 -0.542867 -1.507281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0307822 0.7667868 0.6436233 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 343.8911969398 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002212 0.000241 -0.000397 Ang= -0.26 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) = -0.775445277406E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300883 0.000169116 -0.000241375 2 6 0.000354968 0.000215314 0.000087984 3 6 0.000311338 0.000072821 0.000753184 4 6 0.000047972 0.000200299 -0.000668770 5 6 0.000290389 0.000191859 -0.000419698 6 6 0.000055118 -0.000320044 0.000285930 7 1 0.000105083 -0.000273701 -0.000259639 8 1 0.000072516 -0.000002150 0.000049858 9 1 -0.000093444 0.000030272 0.000042854 10 6 -0.000675699 0.000731285 -0.000154281 11 6 0.000363583 -0.000405557 0.000415714 12 1 0.000002607 -0.000147832 0.000046338 13 1 0.000044413 0.000052952 -0.000074195 14 1 0.000047093 0.000155016 0.000398603 15 16 -0.000539608 0.000057151 -0.000828836 16 8 0.000125637 -0.000582762 0.001312813 17 1 0.000063695 -0.000109477 -0.000064027 18 1 -0.000377265 -0.000011100 -0.000216241 19 8 0.000102485 -0.000023462 -0.000466216 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312813 RMS 0.000359725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001439374 RMS 0.000216994 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -6.03D-05 DEPred=-4.77D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 4.0363D+00 2.0543D-01 Trust test= 1.27D+00 RLast= 6.85D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.01774 0.01867 0.02002 0.02118 Eigenvalues --- 0.02141 0.02161 0.02229 0.02312 0.02599 Eigenvalues --- 0.02970 0.04106 0.05589 0.06483 0.07402 Eigenvalues --- 0.08559 0.09806 0.10484 0.11986 0.12656 Eigenvalues --- 0.13423 0.15649 0.15999 0.16001 0.16034 Eigenvalues --- 0.16708 0.18353 0.21004 0.21999 0.22599 Eigenvalues --- 0.23071 0.24119 0.24438 0.25886 0.33183 Eigenvalues --- 0.33661 0.33684 0.33688 0.34237 0.37679 Eigenvalues --- 0.39910 0.41344 0.43566 0.45877 0.48489 Eigenvalues --- 0.50147 0.54056 0.56271 0.68097 0.71672 Eigenvalues --- 0.82963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-1.02475911D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32010 -0.24120 -0.07890 Iteration 1 RMS(Cart)= 0.00685921 RMS(Int)= 0.00004057 Iteration 2 RMS(Cart)= 0.00003628 RMS(Int)= 0.00002530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00012 0.00044 0.00061 0.00105 2.63408 R2 2.64698 -0.00022 -0.00011 -0.00041 -0.00052 2.64646 R3 2.05769 -0.00001 -0.00007 0.00004 -0.00004 2.05766 R4 2.65974 -0.00027 0.00055 -0.00051 0.00004 2.65978 R5 2.05742 -0.00004 0.00018 -0.00007 0.00011 2.05754 R6 2.65566 -0.00001 0.00066 0.00079 0.00145 2.65711 R7 2.81186 -0.00066 -0.00008 -0.00083 -0.00089 2.81098 R8 2.65747 -0.00020 0.00016 -0.00043 -0.00028 2.65719 R9 2.84202 -0.00063 0.00066 -0.00021 0.00044 2.84245 R10 2.63335 0.00014 0.00057 0.00070 0.00128 2.63463 R11 2.05988 -0.00012 0.00020 -0.00023 -0.00003 2.05985 R12 2.05675 -0.00004 -0.00008 -0.00001 -0.00009 2.05666 R13 2.09157 0.00033 -0.00013 0.00037 0.00025 2.09181 R14 3.45951 -0.00045 0.00065 -0.00156 -0.00088 3.45863 R15 2.08843 0.00002 -0.00181 -0.00012 -0.00193 2.08650 R16 2.09832 0.00014 -0.00042 0.00056 0.00014 2.09846 R17 2.70303 -0.00026 -0.00147 -0.00024 -0.00174 2.70129 R18 2.10126 0.00014 0.00026 0.00028 0.00054 2.10180 R19 3.17514 -0.00144 0.00346 -0.00401 -0.00057 3.17458 R20 2.76041 -0.00041 -0.00034 -0.00046 -0.00080 2.75961 A1 2.09353 0.00003 0.00014 0.00016 0.00031 2.09384 A2 2.09642 -0.00010 -0.00027 -0.00062 -0.00089 2.09553 A3 2.09322 0.00007 0.00013 0.00046 0.00058 2.09380 A4 2.10439 -0.00007 -0.00008 -0.00024 -0.00033 2.10406 A5 2.09052 -0.00003 -0.00035 -0.00027 -0.00062 2.08990 A6 2.08826 0.00010 0.00043 0.00051 0.00095 2.08921 A7 2.08583 0.00006 -0.00023 0.00010 -0.00014 2.08569 A8 2.08317 0.00002 0.00041 0.00093 0.00136 2.08453 A9 2.11410 -0.00008 -0.00018 -0.00101 -0.00121 2.11289 A10 2.08423 0.00006 0.00026 0.00022 0.00050 2.08473 A11 2.15510 -0.00015 -0.00024 -0.00038 -0.00069 2.15440 A12 2.04381 0.00009 0.00001 0.00019 0.00023 2.04405 A13 2.10692 -0.00009 -0.00026 -0.00036 -0.00063 2.10628 A14 2.08904 0.00014 0.00048 0.00076 0.00125 2.09029 A15 2.08723 -0.00004 -0.00023 -0.00040 -0.00062 2.08661 A16 2.09132 0.00002 0.00016 0.00017 0.00033 2.09164 A17 2.09446 0.00007 0.00006 0.00044 0.00050 2.09495 A18 2.09740 -0.00010 -0.00022 -0.00061 -0.00083 2.09657 A19 1.93384 -0.00010 -0.00135 -0.00062 -0.00197 1.93187 A20 1.92346 0.00008 0.00029 0.00023 0.00048 1.92394 A21 1.95529 -0.00008 -0.00004 0.00032 0.00027 1.95556 A22 1.88234 0.00013 -0.00161 0.00051 -0.00109 1.88125 A23 1.85784 -0.00005 -0.00079 -0.00161 -0.00240 1.85543 A24 1.90859 0.00003 0.00349 0.00115 0.00464 1.91323 A25 1.94244 -0.00004 0.00057 -0.00098 -0.00039 1.94205 A26 2.03346 0.00003 0.00090 0.00074 0.00151 2.03497 A27 1.93457 -0.00014 -0.00132 -0.00035 -0.00164 1.93293 A28 1.84526 -0.00013 0.00084 -0.00053 0.00036 1.84562 A29 1.90854 0.00007 0.00004 0.00029 0.00032 1.90886 A30 1.79045 0.00024 -0.00107 0.00097 -0.00009 1.79036 A31 1.68586 0.00002 -0.00207 -0.00085 -0.00300 1.68287 A32 1.87899 0.00002 0.00041 0.00040 0.00077 1.87975 A33 1.95719 -0.00017 -0.00435 -0.00021 -0.00454 1.95266 A34 2.12537 0.00019 -0.00242 -0.00137 -0.00391 2.12147 D1 -0.00686 0.00000 -0.00065 -0.00022 -0.00087 -0.00774 D2 3.13035 0.00002 -0.00100 -0.00012 -0.00112 3.12922 D3 3.14076 -0.00002 -0.00089 -0.00051 -0.00140 3.13936 D4 -0.00521 0.00000 -0.00124 -0.00041 -0.00165 -0.00687 D5 0.00628 -0.00004 -0.00024 -0.00155 -0.00179 0.00449 D6 -3.12981 -0.00003 0.00006 -0.00125 -0.00119 -3.13099 D7 -3.14133 -0.00003 0.00000 -0.00126 -0.00126 3.14059 D8 0.00577 -0.00002 0.00030 -0.00096 -0.00066 0.00510 D9 -0.00515 0.00008 0.00083 0.00282 0.00365 -0.00149 D10 3.12216 0.00012 0.00004 0.00412 0.00414 3.12631 D11 3.14082 0.00006 0.00118 0.00273 0.00391 -3.13846 D12 -0.01505 0.00010 0.00038 0.00402 0.00440 -0.01066 D13 0.01755 -0.00010 -0.00011 -0.00364 -0.00374 0.01381 D14 -3.11359 -0.00020 -0.00274 -0.00684 -0.00958 -3.12316 D15 -3.10950 -0.00015 0.00069 -0.00497 -0.00426 -3.11376 D16 0.04255 -0.00024 -0.00193 -0.00818 -0.01010 0.03245 D17 1.71101 -0.00014 0.00365 0.00196 0.00562 1.71663 D18 -2.49018 0.00001 0.00096 0.00235 0.00332 -2.48685 D19 -0.36092 0.00005 0.00558 0.00421 0.00979 -0.35113 D20 -1.44510 -0.00009 0.00284 0.00329 0.00613 -1.43897 D21 0.63690 0.00006 0.00015 0.00368 0.00383 0.64073 D22 2.76615 0.00010 0.00478 0.00553 0.01030 2.77645 D23 -0.01830 0.00006 -0.00078 0.00191 0.00112 -0.01718 D24 3.12232 0.00003 -0.00069 0.00141 0.00071 3.12304 D25 3.11350 0.00014 0.00168 0.00491 0.00659 3.12008 D26 -0.02907 0.00011 0.00176 0.00442 0.00618 -0.02289 D27 -2.35622 0.00031 0.00523 0.01192 0.01717 -2.33904 D28 -0.23920 0.00013 0.00750 0.01097 0.01849 -0.22070 D29 1.79884 0.00035 0.00571 0.01247 0.01817 1.81702 D30 0.79561 0.00022 0.00266 0.00878 0.01146 0.80707 D31 2.91263 0.00004 0.00492 0.00783 0.01278 2.92541 D32 -1.33252 0.00026 0.00314 0.00933 0.01246 -1.32005 D33 0.00636 0.00002 0.00096 0.00070 0.00166 0.00802 D34 -3.14075 0.00000 0.00066 0.00040 0.00107 -3.13968 D35 -3.13426 0.00005 0.00088 0.00119 0.00207 -3.13220 D36 0.00181 0.00003 0.00057 0.00090 0.00147 0.00328 D37 -0.98791 0.00000 -0.00237 -0.00281 -0.00517 -0.99308 D38 1.03283 -0.00017 -0.00784 -0.00326 -0.01111 1.02172 D39 1.12515 0.00000 -0.00487 -0.00311 -0.00797 1.11718 D40 -3.13729 -0.00016 -0.01034 -0.00357 -0.01391 3.13198 D41 3.13863 0.00002 -0.00484 -0.00414 -0.00898 3.12965 D42 -1.12382 -0.00014 -0.01031 -0.00459 -0.01492 -1.13873 D43 -0.36586 -0.00003 -0.01057 -0.00975 -0.02032 -0.38618 D44 1.80177 -0.00016 -0.00857 -0.01095 -0.01951 1.78226 D45 -2.48204 -0.00004 -0.00865 -0.01043 -0.01906 -2.50110 D46 0.90079 -0.00007 0.00758 0.00555 0.01310 0.91388 D47 -1.05623 -0.00006 0.00945 0.00558 0.01499 -1.04124 Item Value Threshold Converged? Maximum Force 0.001439 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.035287 0.001800 NO RMS Displacement 0.006865 0.001200 NO Predicted change in Energy=-2.237494D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.754056 -1.122204 0.502189 2 6 0 -6.416532 -0.877429 0.808866 3 6 0 -5.773110 0.279665 0.331187 4 6 0 -6.489454 1.192327 -0.463148 5 6 0 -7.842372 0.942544 -0.753680 6 6 0 -8.471115 -0.208006 -0.279684 7 1 0 -3.679611 0.207217 -0.130778 8 1 0 -8.243373 -2.020977 0.874216 9 1 0 -5.865789 -1.584888 1.426663 10 6 0 -4.350656 0.525946 0.689848 11 6 0 -5.884317 2.443375 -1.038637 12 1 0 -8.407361 1.655289 -1.354459 13 1 0 -9.518231 -0.393178 -0.511512 14 1 0 -6.549813 3.319321 -0.887157 15 16 0 -4.070852 2.311334 0.979402 16 8 0 -4.608375 2.832086 -0.524592 17 1 0 -4.043060 -0.047028 1.582141 18 1 0 -5.680133 2.318705 -2.124825 19 8 0 -4.966367 2.732719 2.053195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393893 0.000000 3 C 2.432822 1.407492 0.000000 4 C 2.808584 2.430478 1.406082 0.000000 5 C 2.418303 2.790496 2.428619 1.406125 0.000000 6 C 1.400448 2.419583 2.808953 2.433429 1.394187 7 H 4.332333 3.090328 2.145087 2.996019 4.272855 8 H 1.088865 2.156229 3.419069 3.897447 3.404894 9 H 2.152738 1.088802 2.164536 3.416616 3.879264 10 C 3.786126 2.500294 1.487504 2.519508 3.801237 11 C 4.310849 3.837220 2.563284 1.504161 2.483480 12 H 3.404176 3.880469 3.416580 2.164980 1.090025 13 H 2.161337 3.405647 3.897279 3.419014 2.156688 14 H 4.807040 4.528462 3.365582 2.169685 2.708799 15 S 5.057955 3.962260 2.728653 3.030307 4.370528 16 O 5.156161 4.336824 2.933227 2.496206 3.752544 17 H 4.011707 2.630758 2.159789 3.421118 4.568378 18 H 4.800231 4.400466 3.193481 2.164463 2.906740 19 O 5.003725 4.084666 3.103807 3.320328 4.399395 6 7 8 9 10 6 C 0.000000 7 H 4.811767 0.000000 8 H 2.161068 5.177141 0.000000 9 H 3.405165 3.227482 2.479572 0.000000 10 C 4.296145 1.106941 4.655541 2.700768 0.000000 11 C 3.781185 3.268844 5.399499 4.722812 3.002717 12 H 2.151994 5.093715 4.302187 4.969203 4.680968 13 H 1.088340 5.881744 2.489022 4.303141 5.384411 14 H 4.062323 4.300624 5.872765 5.465613 3.889239 15 S 5.224432 2.410992 6.015806 4.313049 1.830230 16 O 4.921677 2.812051 6.222708 4.989805 2.619077 17 H 4.806244 1.769415 4.694706 2.389881 1.104129 18 H 4.192660 3.526570 5.864920 5.280679 3.592196 19 O 5.135509 3.578218 5.892910 4.454575 2.666019 11 12 13 14 15 11 C 0.000000 12 H 2.662062 0.000000 13 H 4.639959 2.478065 0.000000 14 H 1.110456 2.537293 4.768151 0.000000 15 S 2.716352 4.968160 6.261880 3.262718 0.000000 16 O 1.429463 4.062736 5.874452 2.034216 1.679914 17 H 4.057192 5.528890 5.872026 4.869656 2.434325 18 H 1.112222 2.910560 4.968710 1.813670 3.496578 19 O 3.238174 4.961189 6.088383 3.390733 1.460323 16 17 18 19 16 O 0.000000 17 H 3.612091 0.000000 18 H 1.993231 4.692366 0.000000 19 O 2.604422 2.966712 4.258722 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 2.885782 -0.877539 -0.144974 2 6 0 1.664983 -1.429568 0.239540 3 6 0 0.529736 -0.613330 0.400797 4 6 0 0.633636 0.770221 0.172634 5 6 0 1.866537 1.313856 -0.229367 6 6 0 2.987153 0.498786 -0.383115 7 1 0 -0.935325 -1.125606 1.881531 8 1 0 3.759479 -1.516123 -0.265351 9 1 0 1.587540 -2.501750 0.412509 10 6 0 -0.765249 -1.231368 0.792859 11 6 0 -0.515114 1.726567 0.340792 12 1 0 1.948592 2.383130 -0.424489 13 1 0 3.937429 0.929427 -0.692965 14 1 0 -0.586582 2.425542 -0.519115 15 16 0 -2.149384 -0.403475 -0.072304 16 8 0 -1.814754 1.147648 0.479193 17 1 0 -0.789152 -2.314340 0.579082 18 1 0 -0.408057 2.309398 1.282007 19 8 0 -1.916317 -0.532627 -1.508111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0338393 0.7671138 0.6440319 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 343.9664108703 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001063 0.000247 -0.000300 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775764500708E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019257 0.000233435 -0.000218192 2 6 0.000213761 0.000397438 -0.000175809 3 6 -0.000528809 0.000177803 0.000521109 4 6 0.000096683 0.000110062 -0.000127530 5 6 0.000350972 -0.000227594 -0.000179488 6 6 0.000252595 0.000004002 0.000159235 7 1 0.000235089 -0.000272044 -0.000363907 8 1 0.000022847 0.000027176 0.000051500 9 1 -0.000064890 0.000096419 -0.000049719 10 6 -0.000441113 0.000482039 -0.000471207 11 6 -0.000191458 -0.000553969 -0.000285131 12 1 0.000098037 -0.000140746 0.000060877 13 1 0.000032759 0.000023028 -0.000049864 14 1 -0.000073497 0.000093468 0.000366947 15 16 -0.000274909 -0.000251639 -0.000694570 16 8 0.000465521 -0.000414654 0.001019486 17 1 0.000182103 -0.000076998 0.000456971 18 1 -0.000332751 0.000123349 -0.000157650 19 8 -0.000062196 0.000169424 0.000136943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019486 RMS 0.000304778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795779 RMS 0.000195704 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -3.19D-05 DEPred=-2.24D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.70D-02 DXNew= 4.0363D+00 2.0088D-01 Trust test= 1.43D+00 RLast= 6.70D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00277 0.01077 0.01889 0.02001 0.02117 Eigenvalues --- 0.02136 0.02155 0.02216 0.02280 0.02562 Eigenvalues --- 0.03023 0.04237 0.05594 0.06557 0.07201 Eigenvalues --- 0.08548 0.09881 0.10415 0.12421 0.12844 Eigenvalues --- 0.13309 0.15593 0.15998 0.16001 0.16028 Eigenvalues --- 0.16656 0.18617 0.20936 0.22000 0.22720 Eigenvalues --- 0.23573 0.24190 0.24435 0.26902 0.32238 Eigenvalues --- 0.33633 0.33663 0.33685 0.33878 0.38805 Eigenvalues --- 0.39999 0.41360 0.44423 0.45619 0.48521 Eigenvalues --- 0.51373 0.54149 0.58162 0.67719 0.77116 Eigenvalues --- 0.82731 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-8.39148202D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32900 -1.41334 -0.12486 0.20919 Iteration 1 RMS(Cart)= 0.01282440 RMS(Int)= 0.00009590 Iteration 2 RMS(Cart)= 0.00010990 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 -0.00022 0.00110 -0.00004 0.00106 2.63514 R2 2.64646 -0.00036 -0.00083 -0.00075 -0.00157 2.64489 R3 2.05766 -0.00002 -0.00004 0.00006 0.00002 2.05768 R4 2.65978 -0.00066 -0.00045 -0.00098 -0.00144 2.65834 R5 2.05754 -0.00012 -0.00001 -0.00017 -0.00017 2.05736 R6 2.65711 -0.00037 0.00176 -0.00093 0.00079 2.65790 R7 2.81098 -0.00025 -0.00128 -0.00003 -0.00132 2.80965 R8 2.65719 -0.00047 -0.00061 -0.00082 -0.00143 2.65576 R9 2.84245 -0.00057 -0.00001 -0.00035 -0.00038 2.84207 R10 2.63463 -0.00030 0.00129 -0.00016 0.00114 2.63577 R11 2.05985 -0.00018 -0.00027 -0.00015 -0.00043 2.05942 R12 2.05666 -0.00002 -0.00013 0.00008 -0.00005 2.05662 R13 2.09181 0.00049 0.00026 0.00122 0.00148 2.09329 R14 3.45863 -0.00042 -0.00238 0.00031 -0.00207 3.45656 R15 2.08650 0.00046 -0.00188 0.00220 0.00031 2.08682 R16 2.09846 0.00017 0.00098 -0.00044 0.00055 2.09901 R17 2.70129 0.00033 -0.00086 -0.00061 -0.00145 2.69985 R18 2.10180 0.00008 0.00052 0.00004 0.00056 2.10236 R19 3.17458 -0.00080 -0.00317 0.00199 -0.00114 3.17344 R20 2.75961 0.00019 -0.00052 0.00028 -0.00024 2.75937 A1 2.09384 -0.00004 0.00038 -0.00027 0.00011 2.09395 A2 2.09553 -0.00002 -0.00121 0.00016 -0.00104 2.09449 A3 2.09380 0.00005 0.00083 0.00010 0.00094 2.09474 A4 2.10406 0.00001 -0.00039 0.00032 -0.00008 2.10398 A5 2.08990 0.00000 -0.00074 -0.00006 -0.00079 2.08912 A6 2.08921 -0.00001 0.00112 -0.00026 0.00087 2.09008 A7 2.08569 0.00007 -0.00013 0.00001 -0.00011 2.08558 A8 2.08453 -0.00015 0.00128 -0.00067 0.00064 2.08517 A9 2.11289 0.00007 -0.00112 0.00067 -0.00049 2.11239 A10 2.08473 -0.00002 0.00053 -0.00014 0.00039 2.08512 A11 2.15440 0.00007 -0.00063 0.00072 0.00004 2.15444 A12 2.04405 -0.00005 0.00012 -0.00058 -0.00042 2.04362 A13 2.10628 0.00002 -0.00072 0.00040 -0.00033 2.10595 A14 2.09029 0.00000 0.00158 -0.00040 0.00118 2.09147 A15 2.08661 -0.00002 -0.00086 0.00000 -0.00085 2.08576 A16 2.09164 -0.00004 0.00038 -0.00030 0.00008 2.09172 A17 2.09495 0.00007 0.00078 0.00017 0.00095 2.09591 A18 2.09657 -0.00002 -0.00116 0.00012 -0.00103 2.09554 A19 1.93187 -0.00009 -0.00106 -0.00279 -0.00384 1.92804 A20 1.92394 -0.00004 0.00172 0.00069 0.00244 1.92638 A21 1.95556 0.00014 -0.00027 0.00101 0.00073 1.95629 A22 1.88125 0.00019 0.00024 -0.00049 -0.00024 1.88101 A23 1.85543 0.00000 -0.00359 0.00108 -0.00253 1.85290 A24 1.91323 -0.00020 0.00279 0.00046 0.00325 1.91648 A25 1.94205 -0.00010 -0.00157 -0.00084 -0.00239 1.93966 A26 2.03497 -0.00026 0.00169 -0.00074 0.00096 2.03593 A27 1.93293 0.00007 -0.00154 0.00201 0.00045 1.93338 A28 1.84562 0.00006 -0.00030 -0.00061 -0.00093 1.84470 A29 1.90886 0.00001 0.00033 0.00025 0.00058 1.90944 A30 1.79036 0.00025 0.00162 -0.00005 0.00159 1.79195 A31 1.68287 -0.00006 -0.00089 -0.00182 -0.00257 1.68030 A32 1.87975 0.00016 0.00012 0.00230 0.00240 1.88216 A33 1.95266 -0.00003 -0.00465 -0.00310 -0.00778 1.94487 A34 2.12147 0.00024 -0.00165 0.00023 -0.00134 2.12013 D1 -0.00774 0.00002 -0.00052 0.00043 -0.00009 -0.00782 D2 3.12922 0.00004 -0.00078 0.00143 0.00066 3.12988 D3 3.13936 0.00001 -0.00132 0.00049 -0.00083 3.13852 D4 -0.00687 0.00003 -0.00158 0.00149 -0.00009 -0.00696 D5 0.00449 -0.00003 -0.00258 -0.00127 -0.00385 0.00064 D6 -3.13099 -0.00004 -0.00223 -0.00117 -0.00341 -3.13441 D7 3.14059 -0.00002 -0.00178 -0.00132 -0.00311 3.13748 D8 0.00510 -0.00003 -0.00144 -0.00123 -0.00267 0.00243 D9 -0.00149 0.00003 0.00465 0.00172 0.00637 0.00488 D10 3.12631 0.00013 0.00757 0.00266 0.01025 3.13655 D11 -3.13846 0.00001 0.00491 0.00072 0.00563 -3.13283 D12 -0.01066 0.00011 0.00783 0.00166 0.00950 -0.00115 D13 0.01381 -0.00008 -0.00563 -0.00302 -0.00866 0.00514 D14 -3.12316 -0.00009 -0.01170 -0.00504 -0.01675 -3.13991 D15 -3.11376 -0.00018 -0.00863 -0.00396 -0.01261 -3.12637 D16 0.03245 -0.00019 -0.01469 -0.00599 -0.02069 0.01176 D17 1.71663 -0.00009 0.00139 0.00194 0.00333 1.71996 D18 -2.48685 0.00007 0.00218 -0.00001 0.00215 -2.48470 D19 -0.35113 -0.00012 0.00681 0.00178 0.00858 -0.34255 D20 -1.43897 0.00001 0.00437 0.00288 0.00727 -1.43171 D21 0.64073 0.00017 0.00515 0.00094 0.00609 0.64681 D22 2.77645 -0.00002 0.00979 0.00273 0.01252 2.78897 D23 -0.01718 0.00007 0.00260 0.00221 0.00482 -0.01236 D24 3.12304 0.00004 0.00187 0.00210 0.00398 3.12701 D25 3.12008 0.00008 0.00828 0.00411 0.01240 3.13248 D26 -0.02289 0.00006 0.00755 0.00401 0.01155 -0.01133 D27 -2.33904 0.00025 0.01989 0.01302 0.03289 -2.30615 D28 -0.22070 0.00006 0.01950 0.01095 0.03040 -0.19030 D29 1.81702 0.00026 0.02161 0.01189 0.03348 1.85050 D30 0.80707 0.00024 0.01395 0.01104 0.02498 0.83205 D31 2.92541 0.00004 0.01356 0.00896 0.02250 2.94791 D32 -1.32005 0.00025 0.01568 0.00991 0.02557 -1.29448 D33 0.00802 -0.00001 0.00153 -0.00006 0.00147 0.00949 D34 -3.13968 -0.00001 0.00120 -0.00016 0.00104 -3.13865 D35 -3.13220 0.00001 0.00226 0.00004 0.00230 -3.12989 D36 0.00328 0.00001 0.00192 -0.00005 0.00188 0.00516 D37 -0.99308 0.00003 -0.00109 0.00103 -0.00006 -0.99314 D38 1.02172 0.00001 -0.00646 -0.00245 -0.00889 1.01283 D39 1.11718 0.00001 -0.00116 -0.00227 -0.00345 1.11374 D40 3.13198 0.00000 -0.00652 -0.00575 -0.01227 3.11971 D41 3.12965 0.00002 -0.00384 -0.00103 -0.00487 3.12478 D42 -1.13873 0.00000 -0.00921 -0.00450 -0.01370 -1.15244 D43 -0.38618 0.00001 -0.01431 -0.01041 -0.02477 -0.41095 D44 1.78226 -0.00025 -0.01543 -0.01250 -0.02798 1.75428 D45 -2.50110 -0.00011 -0.01451 -0.01248 -0.02703 -2.52813 D46 0.91388 -0.00003 0.00519 0.00471 0.00990 0.92378 D47 -1.04124 -0.00017 0.00673 0.00390 0.01063 -1.03061 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.065939 0.001800 NO RMS Displacement 0.012831 0.001200 NO Predicted change in Energy=-2.253152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.755871 -1.120252 0.505317 2 6 0 -6.419705 -0.872429 0.817964 3 6 0 -5.774221 0.280268 0.334712 4 6 0 -6.488737 1.190113 -0.465222 5 6 0 -7.838329 0.936336 -0.763993 6 6 0 -8.468271 -0.213367 -0.287763 7 1 0 -3.686034 0.202156 -0.137378 8 1 0 -8.245961 -2.016767 0.881777 9 1 0 -5.872983 -1.575359 1.444280 10 6 0 -4.350770 0.524059 0.688183 11 6 0 -5.886946 2.447449 -1.029887 12 1 0 -8.401396 1.644182 -1.371919 13 1 0 -9.513069 -0.401602 -0.527336 14 1 0 -6.547640 3.322486 -0.852263 15 16 0 -4.062147 2.307459 0.974395 16 8 0 -4.603183 2.824518 -0.528940 17 1 0 -4.038902 -0.052781 1.576700 18 1 0 -5.701075 2.340242 -2.121517 19 8 0 -4.959331 2.740109 2.042127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394455 0.000000 3 C 2.432592 1.406731 0.000000 4 C 2.808089 2.430105 1.406502 0.000000 5 C 2.418161 2.790468 2.428605 1.405370 0.000000 6 C 1.399618 2.419425 2.808747 2.433065 1.394790 7 H 4.327285 3.088749 2.142311 2.989764 4.263007 8 H 1.088875 2.156105 3.418354 3.896963 3.405222 9 H 2.152683 1.088710 2.164313 3.416605 3.879133 10 C 3.785751 2.499503 1.486804 2.518903 3.800244 11 C 4.310246 3.836662 2.563496 1.503959 2.482349 12 H 3.403353 3.880208 3.416855 2.164842 1.089799 13 H 2.161151 3.405937 3.897058 3.418187 2.156581 14 H 4.800080 4.517006 3.355917 2.168014 2.714292 15 S 5.060913 3.961595 2.729449 3.034683 4.377388 16 O 5.154643 4.333742 2.930944 2.496128 3.753219 17 H 4.012881 2.629777 2.159812 3.422853 4.570869 18 H 4.805982 4.413416 3.206541 2.164838 2.895113 19 O 5.008473 4.084323 3.103245 3.320898 4.406419 6 7 8 9 10 6 C 0.000000 7 H 4.802611 0.000000 8 H 2.160902 5.172546 0.000000 9 H 3.404485 3.231710 2.478361 0.000000 10 C 4.295356 1.107722 4.654652 2.701180 0.000000 11 C 3.780732 3.268322 5.398947 4.722784 3.001838 12 H 2.151826 5.083126 4.301842 4.968832 4.680413 13 H 1.088315 5.871195 2.489964 4.302930 5.383648 14 H 4.063219 4.293753 5.865050 5.451437 3.876907 15 S 5.230826 2.410353 6.017624 4.310011 1.829135 16 O 4.921973 2.805578 6.220771 4.986473 2.614807 17 H 4.808464 1.768495 4.694624 2.387390 1.104295 18 H 4.188192 3.545224 5.871946 5.298717 3.607806 19 O 5.144324 3.579488 5.897135 4.451454 2.667280 11 12 13 14 15 11 C 0.000000 12 H 2.661707 0.000000 13 H 4.638795 2.476766 0.000000 14 H 1.110747 2.554048 4.771602 0.000000 15 S 2.714155 4.977370 6.269510 3.247251 0.000000 16 O 1.428697 4.065738 5.874933 2.033082 1.679312 17 H 4.057180 5.532214 5.874959 4.856548 2.435989 18 H 1.112519 2.887582 4.958874 1.814519 3.503118 19 O 3.222327 4.970370 6.099919 3.352519 1.460197 16 17 18 19 16 O 0.000000 17 H 3.609846 0.000000 18 H 1.994039 4.708099 0.000000 19 O 2.596989 2.977254 4.248059 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 2.886027 -0.879077 -0.149130 2 6 0 1.662703 -1.432012 0.228024 3 6 0 0.529840 -0.614930 0.395030 4 6 0 0.635963 0.769843 0.172796 5 6 0 1.870885 1.314583 -0.218731 6 6 0 2.991246 0.498380 -0.373787 7 1 0 -0.927575 -1.120764 1.881492 8 1 0 3.757944 -1.519423 -0.273086 9 1 0 1.583340 -2.505530 0.390962 10 6 0 -0.764136 -1.230633 0.791416 11 6 0 -0.515709 1.724672 0.327212 12 1 0 1.956473 2.384799 -0.405748 13 1 0 3.943498 0.930921 -0.674710 14 1 0 -0.593505 2.403299 -0.548671 15 16 0 -2.151929 -0.404592 -0.067316 16 8 0 -1.812183 1.145059 0.483357 17 1 0 -0.788549 -2.315128 0.584673 18 1 0 -0.405401 2.329294 1.254554 19 8 0 -1.922351 -0.522430 -1.504531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401276 0.7665823 0.6433108 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 344.0194137285 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000660 -0.000247 0.000334 Ang= -0.09 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) = -0.776150726043E-01 A.U. after 16 cycles NFock= 15 Conv=0.20D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304720 -0.000024637 0.000034606 2 6 -0.000053819 0.000032411 -0.000252879 3 6 -0.000890865 0.000410659 0.000319285 4 6 0.000297385 0.000140992 0.000258097 5 6 -0.000011185 -0.000515112 -0.000035104 6 6 0.000112520 0.000348456 -0.000128518 7 1 0.000274234 -0.000127331 -0.000214367 8 1 -0.000027813 0.000041516 0.000037304 9 1 -0.000003950 0.000062317 -0.000054893 10 6 0.000255812 -0.000045698 -0.000363662 11 6 -0.000581487 -0.000257857 -0.000623857 12 1 0.000090439 -0.000034272 0.000006859 13 1 0.000004290 -0.000015684 -0.000010349 14 1 -0.000242291 0.000067091 0.000197910 15 16 -0.000444723 -0.000339646 -0.000536064 16 8 0.000984774 -0.000253388 0.000081455 17 1 0.000113918 0.000160122 0.000508077 18 1 -0.000130611 0.000234265 0.000097225 19 8 -0.000051348 0.000115797 0.000678873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000984774 RMS 0.000312576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699565 RMS 0.000174300 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -3.86D-05 DEPred=-2.25D-05 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 9.89D-02 DXNew= 4.0363D+00 2.9676D-01 Trust test= 1.71D+00 RLast= 9.89D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00210 0.00772 0.01888 0.02002 0.02118 Eigenvalues --- 0.02142 0.02154 0.02214 0.02268 0.02560 Eigenvalues --- 0.03019 0.04459 0.05821 0.06415 0.07250 Eigenvalues --- 0.08560 0.09979 0.10484 0.12442 0.12846 Eigenvalues --- 0.13326 0.15568 0.15999 0.16000 0.16030 Eigenvalues --- 0.17190 0.19099 0.20862 0.22000 0.22731 Eigenvalues --- 0.23539 0.24187 0.24506 0.27075 0.32220 Eigenvalues --- 0.33638 0.33664 0.33685 0.33966 0.39500 Eigenvalues --- 0.40100 0.41503 0.44252 0.46586 0.48524 Eigenvalues --- 0.51685 0.54114 0.59862 0.66201 0.74030 Eigenvalues --- 0.84359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.96467393D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41124 0.05313 -0.71953 0.16727 0.08789 Iteration 1 RMS(Cart)= 0.01045446 RMS(Int)= 0.00006400 Iteration 2 RMS(Cart)= 0.00007377 RMS(Int)= 0.00001835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00029 0.00055 -0.00003 0.00052 2.63566 R2 2.64489 -0.00001 -0.00082 0.00004 -0.00077 2.64413 R3 2.05768 -0.00001 0.00005 -0.00005 0.00000 2.05768 R4 2.65834 -0.00027 -0.00106 0.00023 -0.00083 2.65751 R5 2.05736 -0.00007 -0.00018 0.00005 -0.00013 2.05724 R6 2.65790 -0.00022 0.00048 0.00014 0.00058 2.65848 R7 2.80965 0.00031 -0.00091 0.00035 -0.00057 2.80908 R8 2.65576 -0.00011 -0.00087 0.00025 -0.00062 2.65515 R9 2.84207 -0.00011 -0.00054 0.00023 -0.00033 2.84174 R10 2.63577 -0.00038 0.00057 -0.00009 0.00048 2.63625 R11 2.05942 -0.00007 -0.00037 0.00009 -0.00028 2.05914 R12 2.05662 0.00000 0.00000 -0.00001 -0.00001 2.05661 R13 2.09329 0.00036 0.00081 0.00048 0.00129 2.09458 R14 3.45656 -0.00037 -0.00192 -0.00048 -0.00240 3.45417 R15 2.08682 0.00036 0.00071 -0.00052 0.00018 2.08700 R16 2.09901 0.00023 0.00072 0.00024 0.00096 2.09996 R17 2.69985 0.00070 -0.00009 0.00036 0.00028 2.70013 R18 2.10236 -0.00014 0.00026 -0.00030 -0.00004 2.10232 R19 3.17344 -0.00001 -0.00369 0.00101 -0.00264 3.17080 R20 2.75937 0.00056 -0.00014 0.00070 0.00056 2.75994 A1 2.09395 -0.00005 0.00008 -0.00016 -0.00008 2.09386 A2 2.09449 0.00004 -0.00064 0.00008 -0.00056 2.09393 A3 2.09474 0.00001 0.00057 0.00007 0.00064 2.09538 A4 2.10398 0.00004 -0.00012 0.00020 0.00006 2.10404 A5 2.08912 0.00002 -0.00033 -0.00020 -0.00052 2.08859 A6 2.09008 -0.00006 0.00045 0.00000 0.00046 2.09055 A7 2.08558 0.00007 0.00007 0.00006 0.00013 2.08571 A8 2.08517 -0.00016 0.00051 -0.00065 -0.00009 2.08508 A9 2.11239 0.00008 -0.00056 0.00061 -0.00001 2.11238 A10 2.08512 -0.00013 0.00017 -0.00045 -0.00028 2.08484 A11 2.15444 0.00023 -0.00008 0.00098 0.00083 2.15527 A12 2.04362 -0.00010 -0.00010 -0.00053 -0.00058 2.04304 A13 2.10595 0.00011 -0.00022 0.00043 0.00019 2.10614 A14 2.09147 -0.00011 0.00069 -0.00030 0.00040 2.09187 A15 2.08576 0.00000 -0.00047 -0.00013 -0.00059 2.08517 A16 2.09172 -0.00004 0.00006 -0.00007 -0.00001 2.09171 A17 2.09591 0.00001 0.00059 0.00004 0.00063 2.09654 A18 2.09554 0.00003 -0.00065 0.00003 -0.00062 2.09492 A19 1.92804 0.00005 -0.00126 -0.00032 -0.00158 1.92646 A20 1.92638 -0.00020 0.00115 -0.00105 0.00011 1.92650 A21 1.95629 0.00027 0.00037 0.00065 0.00103 1.95732 A22 1.88101 0.00011 0.00084 -0.00006 0.00079 1.88179 A23 1.85290 0.00004 -0.00161 0.00063 -0.00098 1.85192 A24 1.91648 -0.00026 0.00038 0.00019 0.00059 1.91707 A25 1.93966 -0.00013 -0.00173 -0.00068 -0.00240 1.93726 A26 2.03593 -0.00033 0.00037 -0.00104 -0.00070 2.03524 A27 1.93338 0.00023 0.00052 0.00144 0.00195 1.93533 A28 1.84470 0.00026 -0.00096 0.00177 0.00081 1.84550 A29 1.90944 -0.00004 0.00035 0.00006 0.00040 1.90984 A30 1.79195 0.00004 0.00166 -0.00154 0.00015 1.79210 A31 1.68030 0.00013 -0.00046 -0.00022 -0.00061 1.67969 A32 1.88216 0.00009 0.00091 -0.00038 0.00055 1.88270 A33 1.94487 0.00026 -0.00181 -0.00024 -0.00206 1.94281 A34 2.12013 -0.00004 -0.00005 -0.00163 -0.00167 2.11846 D1 -0.00782 0.00004 0.00014 0.00072 0.00087 -0.00696 D2 3.12988 0.00005 0.00060 0.00079 0.00140 3.13128 D3 3.13852 0.00003 -0.00024 0.00076 0.00052 3.13904 D4 -0.00696 0.00004 0.00022 0.00083 0.00105 -0.00591 D5 0.00064 -0.00001 -0.00226 -0.00107 -0.00333 -0.00269 D6 -3.13441 -0.00003 -0.00209 -0.00116 -0.00326 -3.13766 D7 3.13748 -0.00001 -0.00188 -0.00111 -0.00299 3.13449 D8 0.00243 -0.00002 -0.00171 -0.00120 -0.00291 -0.00048 D9 0.00488 -0.00002 0.00366 0.00075 0.00441 0.00929 D10 3.13655 0.00011 0.00638 0.00264 0.00904 -3.13760 D11 -3.13283 -0.00003 0.00320 0.00069 0.00388 -3.12894 D12 -0.00115 0.00010 0.00592 0.00257 0.00851 0.00736 D13 0.00514 -0.00003 -0.00530 -0.00186 -0.00717 -0.00203 D14 -3.13991 0.00002 -0.00911 -0.00369 -0.01282 3.13045 D15 -3.12637 -0.00015 -0.00808 -0.00377 -0.01187 -3.13824 D16 0.01176 -0.00011 -0.01189 -0.00560 -0.01752 -0.00576 D17 1.71996 -0.00003 0.00039 -0.00003 0.00035 1.72031 D18 -2.48470 0.00001 0.00140 -0.00097 0.00040 -2.48430 D19 -0.34255 -0.00029 0.00300 -0.00102 0.00197 -0.34058 D20 -1.43171 0.00010 0.00317 0.00188 0.00505 -1.42666 D21 0.64681 0.00014 0.00418 0.00094 0.00510 0.65192 D22 2.78897 -0.00016 0.00577 0.00089 0.00667 2.79564 D23 -0.01236 0.00005 0.00324 0.00152 0.00477 -0.00759 D24 3.12701 0.00004 0.00262 0.00138 0.00400 3.13101 D25 3.13248 0.00001 0.00682 0.00324 0.01006 -3.14065 D26 -0.01133 0.00000 0.00619 0.00310 0.00929 -0.00205 D27 -2.30615 0.00010 0.01713 0.00943 0.02656 -2.27960 D28 -0.19030 0.00008 0.01470 0.01048 0.02515 -0.16515 D29 1.85050 0.00008 0.01752 0.00884 0.02635 1.87685 D30 0.83205 0.00014 0.01340 0.00764 0.02103 0.85308 D31 2.94791 0.00012 0.01098 0.00868 0.01963 2.96753 D32 -1.29448 0.00013 0.01380 0.00704 0.02082 -1.27366 D33 0.00949 -0.00003 0.00055 -0.00005 0.00050 0.00999 D34 -3.13865 -0.00002 0.00039 0.00004 0.00043 -3.13821 D35 -3.12989 -0.00002 0.00118 0.00009 0.00127 -3.12862 D36 0.00516 -0.00001 0.00101 0.00018 0.00120 0.00636 D37 -0.99314 -0.00010 0.00015 -0.00077 -0.00062 -0.99376 D38 1.01283 0.00026 -0.00174 -0.00122 -0.00295 1.00988 D39 1.11374 -0.00008 -0.00016 -0.00182 -0.00198 1.11175 D40 3.11971 0.00028 -0.00204 -0.00227 -0.00432 3.11539 D41 3.12478 -0.00011 -0.00141 -0.00101 -0.00241 3.12237 D42 -1.15244 0.00025 -0.00330 -0.00146 -0.00474 -1.15718 D43 -0.41095 -0.00002 -0.00988 -0.01050 -0.02039 -0.43134 D44 1.75428 -0.00022 -0.01264 -0.01069 -0.02336 1.73093 D45 -2.52813 -0.00015 -0.01194 -0.01060 -0.02255 -2.55068 D46 0.92378 0.00016 0.00275 0.00644 0.00919 0.93297 D47 -1.03061 -0.00008 0.00238 0.00704 0.00944 -1.02117 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.052159 0.001800 NO RMS Displacement 0.010454 0.001200 NO Predicted change in Energy=-1.409450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.757263 -1.118469 0.508149 2 6 0 -6.422327 -0.868044 0.825185 3 6 0 -5.775325 0.281497 0.337743 4 6 0 -6.488141 1.189060 -0.466827 5 6 0 -7.835005 0.931015 -0.772631 6 6 0 -8.465930 -0.217621 -0.294383 7 1 0 -3.690051 0.196114 -0.141894 8 1 0 -8.248265 -2.012733 0.888751 9 1 0 -5.878436 -1.567322 1.457906 10 6 0 -4.350463 0.521966 0.686498 11 6 0 -5.889994 2.451451 -1.023563 12 1 0 -8.396162 1.634536 -1.387042 13 1 0 -9.508731 -0.408703 -0.540293 14 1 0 -6.547435 3.325003 -0.824662 15 16 0 -4.056153 2.303781 0.968652 16 8 0 -4.599012 2.818361 -0.533314 17 1 0 -4.036010 -0.055037 1.574117 18 1 0 -5.718189 2.359469 -2.118860 19 8 0 -4.951682 2.742497 2.035706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394732 0.000000 3 C 2.432492 1.406291 0.000000 4 C 2.808191 2.430083 1.406809 0.000000 5 C 2.418021 2.790213 2.428391 1.405043 0.000000 6 C 1.399212 2.419255 2.808569 2.433133 1.395046 7 H 4.323528 3.087557 2.141427 2.986776 4.256589 8 H 1.088875 2.156016 3.417972 3.897064 3.405382 9 H 2.152556 1.088643 2.164146 3.416720 3.878807 10 C 3.785382 2.498796 1.486501 2.518896 3.799790 11 C 4.310123 3.836704 2.564177 1.503784 2.481483 12 H 3.402790 3.879804 3.416780 2.164669 1.089652 13 H 2.161166 3.406085 3.896876 3.417925 2.156429 14 H 4.794216 4.507692 3.348174 2.166521 2.718772 15 S 5.061825 3.959777 2.728229 3.036078 4.381355 16 O 5.153429 4.331233 2.928845 2.495566 3.753798 17 H 4.014336 2.629902 2.160345 3.424350 4.572951 18 H 4.811969 4.424935 3.218094 2.166078 2.886819 19 O 5.011165 4.082176 3.101289 3.322130 4.413816 6 7 8 9 10 6 C 0.000000 7 H 4.796191 0.000000 8 H 2.160928 5.168999 0.000000 9 H 3.404018 3.233898 2.477583 0.000000 10 C 4.294902 1.108403 4.653865 2.700906 0.000000 11 C 3.780357 3.271641 5.398826 4.723173 3.002894 12 H 2.151571 5.076114 4.301590 4.968357 4.680284 13 H 1.088310 5.863580 2.490754 4.302818 5.383204 14 H 4.063497 4.291941 5.858330 5.439900 3.868759 15 S 5.234392 2.410312 6.017680 4.306451 1.827866 16 O 4.922127 2.802785 6.219227 4.983583 2.612115 17 H 4.810604 1.768462 4.695251 2.386428 1.104392 18 H 4.185712 3.563964 5.879044 5.314002 3.621756 19 O 5.151850 3.580185 5.898744 4.446039 2.666943 11 12 13 14 15 11 C 0.000000 12 H 2.660892 0.000000 13 H 4.637811 2.475807 0.000000 14 H 1.111253 2.567439 4.773961 0.000000 15 S 2.711771 4.983258 6.274161 3.235020 0.000000 16 O 1.428846 4.068003 5.875316 2.034188 1.677913 17 H 4.058039 5.534803 5.877625 4.846242 2.435368 18 H 1.112498 2.869255 4.952056 1.815173 3.506878 19 O 3.213140 4.980686 6.110035 3.326777 1.460496 16 17 18 19 16 O 0.000000 17 H 3.607583 0.000000 18 H 1.994266 4.722038 0.000000 19 O 2.594224 2.979550 4.242012 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 2.885653 -0.880954 -0.151696 2 6 0 1.660223 -1.433730 0.219839 3 6 0 0.529169 -0.615578 0.390135 4 6 0 0.637179 0.769990 0.171858 5 6 0 1.874568 1.314738 -0.210588 6 6 0 2.994378 0.497442 -0.366164 7 1 0 -0.921936 -1.117506 1.882807 8 1 0 3.755931 -1.522950 -0.278610 9 1 0 1.578901 -2.508034 0.376043 10 6 0 -0.763725 -1.229598 0.791495 11 6 0 -0.515865 1.724754 0.314273 12 1 0 1.963272 2.385685 -0.390992 13 1 0 3.948495 0.930933 -0.659704 14 1 0 -0.597554 2.385921 -0.575147 15 16 0 -2.152870 -0.404033 -0.062794 16 8 0 -1.810119 1.144169 0.485825 17 1 0 -0.790231 -2.314741 0.587917 18 1 0 -0.404384 2.347595 1.229311 19 8 0 -1.926889 -0.519766 -1.501053 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0442151 0.7664793 0.6428223 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 344.0547642961 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 -0.000159 0.000314 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776368675748E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000416990 -0.000117313 0.000174636 2 6 -0.000232074 -0.000180853 -0.000286449 3 6 -0.000955053 0.000423450 -0.000004079 4 6 0.000316597 -0.000027408 0.000459462 5 6 -0.000187327 -0.000562114 0.000065733 6 6 0.000051155 0.000463881 -0.000268031 7 1 0.000173618 -0.000017621 -0.000030152 8 1 -0.000055391 0.000040683 0.000003252 9 1 0.000045209 0.000036662 -0.000048598 10 6 0.000526718 -0.000369924 -0.000302087 11 6 -0.000581503 0.000045681 -0.000632021 12 1 0.000067397 0.000042368 -0.000029508 13 1 -0.000009035 -0.000041874 0.000025895 14 1 -0.000142666 -0.000023750 0.000083776 15 16 -0.000141921 -0.000114275 0.000164394 16 8 0.000684722 -0.000070874 -0.000789651 17 1 0.000051693 0.000176724 0.000495680 18 1 -0.000052977 0.000234280 0.000214276 19 8 0.000023850 0.000062277 0.000703474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955053 RMS 0.000318996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000768682 RMS 0.000181327 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 DE= -2.18D-05 DEPred=-1.41D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 4.0363D+00 2.3752D-01 Trust test= 1.55D+00 RLast= 7.92D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00161 0.00650 0.01916 0.02005 0.02120 Eigenvalues --- 0.02149 0.02170 0.02218 0.02271 0.02556 Eigenvalues --- 0.03203 0.04408 0.05829 0.06060 0.07220 Eigenvalues --- 0.08549 0.10099 0.10433 0.12061 0.12626 Eigenvalues --- 0.13417 0.15659 0.16000 0.16001 0.16035 Eigenvalues --- 0.16887 0.19085 0.20843 0.22000 0.22656 Eigenvalues --- 0.23501 0.24142 0.24551 0.26095 0.33342 Eigenvalues --- 0.33661 0.33680 0.33685 0.35056 0.39048 Eigenvalues --- 0.39896 0.41522 0.43951 0.47306 0.48486 Eigenvalues --- 0.50518 0.53881 0.58836 0.67230 0.73255 Eigenvalues --- 0.86279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.80560535D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00086 -0.95174 -0.56086 0.59340 -0.08166 Iteration 1 RMS(Cart)= 0.01170443 RMS(Int)= 0.00008907 Iteration 2 RMS(Cart)= 0.00010352 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 -0.00030 0.00013 -0.00018 -0.00005 2.63562 R2 2.64413 0.00014 -0.00063 0.00048 -0.00014 2.64399 R3 2.05768 -0.00001 0.00000 0.00000 0.00000 2.05767 R4 2.65751 -0.00003 -0.00082 0.00035 -0.00048 2.65703 R5 2.05724 -0.00003 -0.00016 0.00006 -0.00010 2.05714 R6 2.65848 -0.00020 0.00005 -0.00028 -0.00025 2.65823 R7 2.80908 0.00061 -0.00022 0.00039 0.00017 2.80925 R8 2.65515 0.00007 -0.00053 0.00043 -0.00010 2.65504 R9 2.84174 0.00018 -0.00045 -0.00001 -0.00047 2.84127 R10 2.63625 -0.00038 0.00000 -0.00024 -0.00023 2.63602 R11 2.05914 0.00001 -0.00025 0.00016 -0.00009 2.05905 R12 2.05661 0.00001 0.00001 0.00003 0.00004 2.05665 R13 2.09458 0.00013 0.00119 0.00027 0.00146 2.09604 R14 3.45417 0.00000 -0.00199 0.00075 -0.00124 3.45293 R15 2.08700 0.00032 0.00074 0.00030 0.00104 2.08804 R16 2.09996 0.00008 0.00088 -0.00014 0.00074 2.10070 R17 2.70013 0.00061 0.00084 0.00002 0.00086 2.70099 R18 2.10232 -0.00024 -0.00023 -0.00039 -0.00063 2.10169 R19 3.17080 0.00077 -0.00169 0.00121 -0.00046 3.17033 R20 2.75994 0.00052 0.00093 0.00005 0.00098 2.76091 A1 2.09386 -0.00004 -0.00020 -0.00005 -0.00025 2.09361 A2 2.09393 0.00008 -0.00023 0.00023 0.00000 2.09393 A3 2.09538 -0.00004 0.00043 -0.00018 0.00025 2.09563 A4 2.10404 0.00004 0.00021 0.00006 0.00026 2.10430 A5 2.08859 0.00004 -0.00034 0.00022 -0.00011 2.08848 A6 2.09055 -0.00008 0.00013 -0.00028 -0.00014 2.09040 A7 2.08571 0.00004 0.00014 0.00002 0.00016 2.08586 A8 2.08508 -0.00012 -0.00070 -0.00042 -0.00108 2.08400 A9 2.11238 0.00007 0.00059 0.00040 0.00094 2.11332 A10 2.08484 -0.00012 -0.00045 -0.00006 -0.00050 2.08434 A11 2.15527 0.00025 0.00115 0.00032 0.00141 2.15668 A12 2.04304 -0.00012 -0.00074 -0.00027 -0.00096 2.04208 A13 2.10614 0.00011 0.00044 0.00010 0.00052 2.10666 A14 2.09187 -0.00014 -0.00006 -0.00033 -0.00038 2.09149 A15 2.08517 0.00003 -0.00038 0.00023 -0.00014 2.08503 A16 2.09171 -0.00003 -0.00014 -0.00006 -0.00021 2.09150 A17 2.09654 -0.00003 0.00045 -0.00017 0.00028 2.09682 A18 2.09492 0.00007 -0.00031 0.00024 -0.00008 2.09484 A19 1.92646 0.00004 -0.00097 -0.00038 -0.00136 1.92511 A20 1.92650 -0.00012 0.00019 0.00064 0.00083 1.92733 A21 1.95732 0.00024 0.00085 0.00013 0.00099 1.95831 A22 1.88179 0.00002 0.00106 -0.00123 -0.00019 1.88160 A23 1.85192 0.00007 -0.00015 0.00082 0.00068 1.85259 A24 1.91707 -0.00025 -0.00100 -0.00004 -0.00102 1.91604 A25 1.93726 -0.00007 -0.00227 -0.00044 -0.00271 1.93456 A26 2.03524 -0.00022 -0.00120 -0.00040 -0.00167 2.03356 A27 1.93533 0.00020 0.00251 0.00085 0.00338 1.93871 A28 1.84550 0.00022 0.00073 0.00067 0.00140 1.84690 A29 1.90984 -0.00006 0.00026 -0.00005 0.00022 1.91005 A30 1.79210 -0.00006 0.00015 -0.00062 -0.00044 1.79167 A31 1.67969 0.00001 0.00054 -0.00173 -0.00119 1.67850 A32 1.88270 0.00008 0.00029 0.00070 0.00100 1.88370 A33 1.94281 0.00032 -0.00121 0.00010 -0.00111 1.94171 A34 2.11846 -0.00011 -0.00005 -0.00161 -0.00170 2.11676 D1 -0.00696 0.00004 0.00119 0.00043 0.00163 -0.00533 D2 3.13128 0.00003 0.00180 0.00054 0.00235 3.13363 D3 3.13904 0.00004 0.00100 0.00043 0.00143 3.14047 D4 -0.00591 0.00003 0.00161 0.00054 0.00215 -0.00376 D5 -0.00269 0.00001 -0.00270 -0.00052 -0.00322 -0.00591 D6 -3.13766 -0.00001 -0.00287 -0.00035 -0.00322 -3.14088 D7 3.13449 0.00001 -0.00251 -0.00051 -0.00302 3.13147 D8 -0.00048 -0.00001 -0.00268 -0.00034 -0.00302 -0.00350 D9 0.00929 -0.00006 0.00307 0.00006 0.00314 0.01243 D10 -3.13760 0.00005 0.00766 0.00066 0.00833 -3.12927 D11 -3.12894 -0.00005 0.00247 -0.00005 0.00242 -3.12652 D12 0.00736 0.00005 0.00705 0.00055 0.00761 0.01496 D13 -0.00203 0.00003 -0.00579 -0.00046 -0.00626 -0.00829 D14 3.13045 0.00011 -0.00942 -0.00239 -0.01183 3.11862 D15 -3.13824 -0.00007 -0.01044 -0.00107 -0.01153 3.13341 D16 -0.00576 0.00000 -0.01407 -0.00300 -0.01710 -0.02286 D17 1.72031 -0.00001 -0.00198 -0.00080 -0.00278 1.71753 D18 -2.48430 -0.00004 -0.00116 -0.00216 -0.00335 -2.48765 D19 -0.34058 -0.00027 -0.00170 -0.00166 -0.00337 -0.34395 D20 -1.42666 0.00009 0.00268 -0.00019 0.00249 -1.42417 D21 0.65192 0.00007 0.00350 -0.00155 0.00191 0.65383 D22 2.79564 -0.00017 0.00295 -0.00105 0.00190 2.79754 D23 -0.00759 0.00001 0.00433 0.00038 0.00472 -0.00287 D24 3.13101 0.00002 0.00373 0.00046 0.00420 3.13521 D25 -3.14065 -0.00006 0.00773 0.00218 0.00992 -3.13073 D26 -0.00205 -0.00005 0.00713 0.00226 0.00939 0.00735 D27 -2.27960 0.00002 0.02057 0.01026 0.03083 -2.24876 D28 -0.16515 0.00009 0.01878 0.01049 0.02926 -0.13588 D29 1.87685 0.00001 0.02006 0.01004 0.03010 1.90695 D30 0.85308 0.00010 0.01702 0.00838 0.02539 0.87847 D31 2.96753 0.00017 0.01524 0.00861 0.02382 2.99135 D32 -1.27366 0.00008 0.01651 0.00816 0.02466 -1.24900 D33 0.00999 -0.00003 -0.00007 0.00011 0.00003 0.01003 D34 -3.13821 -0.00001 0.00010 -0.00006 0.00004 -3.13818 D35 -3.12862 -0.00004 0.00052 0.00003 0.00055 -3.12807 D36 0.00636 -0.00002 0.00070 -0.00014 0.00056 0.00691 D37 -0.99376 -0.00003 0.00197 0.00014 0.00211 -0.99164 D38 1.00988 0.00034 0.00096 -0.00027 0.00070 1.01058 D39 1.11175 -0.00004 0.00155 -0.00072 0.00083 1.11259 D40 3.11539 0.00033 0.00054 -0.00112 -0.00058 3.11481 D41 3.12237 -0.00008 0.00144 -0.00044 0.00099 3.12336 D42 -1.15718 0.00029 0.00043 -0.00085 -0.00042 -1.15760 D43 -0.43134 -0.00009 -0.01287 -0.01287 -0.02572 -0.45706 D44 1.73093 -0.00016 -0.01607 -0.01319 -0.02928 1.70165 D45 -2.55068 -0.00017 -0.01544 -0.01325 -0.02869 -2.57937 D46 0.93297 0.00015 0.00382 0.00743 0.01126 0.94423 D47 -1.02117 -0.00003 0.00356 0.00744 0.01101 -1.01016 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.059341 0.001800 NO RMS Displacement 0.011703 0.001200 NO Predicted change in Energy=-1.174896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.758543 -1.117471 0.509974 2 6 0 -6.425183 -0.864190 0.831240 3 6 0 -5.776993 0.283088 0.340782 4 6 0 -6.487807 1.188016 -0.468280 5 6 0 -7.831988 0.925127 -0.781424 6 6 0 -8.463774 -0.222290 -0.301746 7 1 0 -3.693453 0.187518 -0.143041 8 1 0 -8.250719 -2.009507 0.894266 9 1 0 -5.883234 -1.560064 1.469268 10 6 0 -4.350626 0.519508 0.686521 11 6 0 -5.894308 2.455685 -1.017273 12 1 0 -8.390639 1.624576 -1.402641 13 1 0 -9.504532 -0.416649 -0.553769 14 1 0 -6.546862 3.327316 -0.793260 15 16 0 -4.047665 2.300404 0.960972 16 8 0 -4.594000 2.809880 -0.541201 17 1 0 -4.035973 -0.054840 1.576474 18 1 0 -5.739687 2.381837 -2.116161 19 8 0 -4.938587 2.748876 2.028535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394708 0.000000 3 C 2.432433 1.406039 0.000000 4 C 2.808384 2.429861 1.406675 0.000000 5 C 2.417707 2.789523 2.427872 1.404988 0.000000 6 C 1.399139 2.418997 2.808388 2.433340 1.394923 7 H 4.319072 3.085071 2.141112 2.985832 4.251949 8 H 1.088874 2.155993 3.417844 3.897249 3.405194 9 H 2.152421 1.088590 2.163787 3.416364 3.878070 10 C 3.784808 2.497870 1.486591 2.519526 3.799904 11 C 4.309907 3.836717 2.564811 1.503535 2.480491 12 H 3.402420 3.879072 3.416176 2.164344 1.089602 13 H 2.161291 3.406014 3.896717 3.418024 2.156291 14 H 4.787768 4.496946 3.338573 2.164648 2.724372 15 S 5.065164 3.960313 2.728511 3.038826 4.387303 16 O 5.152028 4.328466 2.926097 2.494447 3.754274 17 H 4.015487 2.630351 2.161546 3.425960 4.574904 18 H 4.818456 4.437766 3.231518 2.168041 2.877716 19 O 5.020639 4.086286 3.103473 3.327229 4.426477 6 7 8 9 10 6 C 0.000000 7 H 4.790521 0.000000 8 H 2.161014 5.164456 0.000000 9 H 3.403721 3.232449 2.477421 0.000000 10 C 4.294756 1.109174 4.652935 2.699296 0.000000 11 C 3.779641 3.279120 5.398573 4.723266 3.005770 12 H 2.151333 5.071024 4.301386 4.967582 4.680543 13 H 1.088332 5.856821 2.491195 4.302775 5.383071 14 H 4.063969 4.292209 5.850859 5.426409 3.859662 15 S 5.240273 2.410104 6.020419 4.304752 1.827211 16 O 4.922047 2.801124 6.217609 4.980012 2.610045 17 H 4.812606 1.769969 4.695766 2.385281 1.104943 18 H 4.182610 3.591004 5.886582 5.330524 3.640437 19 O 5.165751 3.581432 5.907537 4.446583 2.667729 11 12 13 14 15 11 C 0.000000 12 H 2.659120 0.000000 13 H 4.636685 2.475467 0.000000 14 H 1.111642 2.582670 4.777284 0.000000 15 S 2.710656 4.990474 6.281259 3.221469 0.000000 16 O 1.429301 4.069582 5.875711 2.035914 1.677668 17 H 4.060009 5.537028 5.879964 4.833134 2.434370 18 H 1.112167 2.847824 4.944354 1.815358 3.512594 19 O 3.205669 4.995366 6.126720 3.299040 1.461012 16 17 18 19 16 O 0.000000 17 H 3.605906 0.000000 18 H 1.994071 4.740843 0.000000 19 O 2.593454 2.979915 4.237332 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 2.886210 -0.883394 -0.154095 2 6 0 1.658714 -1.435500 0.211475 3 6 0 0.529081 -0.616237 0.383768 4 6 0 0.639168 0.769727 0.169955 5 6 0 1.879554 1.314236 -0.202794 6 6 0 2.998601 0.496148 -0.358599 7 1 0 -0.915496 -1.118894 1.882065 8 1 0 3.755045 -1.526769 -0.283873 9 1 0 1.574933 -2.510360 0.362094 10 6 0 -0.762755 -1.230094 0.789100 11 6 0 -0.514422 1.725203 0.300017 12 1 0 1.970981 2.386103 -0.375928 13 1 0 3.954846 0.930064 -0.644571 14 1 0 -0.601477 2.365596 -0.604453 15 16 0 -2.155161 -0.402788 -0.056755 16 8 0 -1.806007 1.143815 0.491587 17 1 0 -0.792022 -2.315365 0.583603 18 1 0 -0.401118 2.368978 1.199812 19 8 0 -1.937495 -0.515725 -1.497041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0485298 0.7656394 0.6417396 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 344.0392495948 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000414 0.000482 Ang= -0.07 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) = -0.776594566923E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000364319 -0.000146231 0.000228402 2 6 -0.000319117 -0.000411368 -0.000247574 3 6 -0.000586160 0.000343149 -0.000169971 4 6 0.000185339 -0.000168201 0.000490286 5 6 -0.000301242 -0.000404473 0.000039637 6 6 -0.000017676 0.000380443 -0.000273916 7 1 0.000000377 0.000049593 0.000256731 8 1 -0.000051777 0.000027573 -0.000034817 9 1 0.000058579 -0.000004344 -0.000014566 10 6 0.000683297 -0.000430006 -0.000083276 11 6 -0.000257778 0.000415494 -0.000260209 12 1 0.000021714 0.000078087 -0.000038459 13 1 -0.000004552 -0.000048155 0.000051706 14 1 -0.000059384 -0.000050214 -0.000018491 15 16 -0.000183926 0.000054131 0.000527887 16 8 0.000332003 0.000044204 -0.001346470 17 1 -0.000080941 0.000220380 0.000215765 18 1 0.000015474 0.000145717 0.000220908 19 8 0.000201451 -0.000095779 0.000456427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346470 RMS 0.000311762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001056904 RMS 0.000176505 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 DE= -2.26D-05 DEPred=-1.17D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 4.0363D+00 2.7251D-01 Trust test= 1.92D+00 RLast= 9.08D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00108 0.00587 0.01897 0.02013 0.02120 Eigenvalues --- 0.02145 0.02173 0.02222 0.02305 0.02552 Eigenvalues --- 0.03208 0.04137 0.05401 0.06679 0.07315 Eigenvalues --- 0.08547 0.09824 0.10441 0.11802 0.12645 Eigenvalues --- 0.13445 0.15724 0.16000 0.16001 0.16048 Eigenvalues --- 0.16868 0.18722 0.20934 0.21999 0.22672 Eigenvalues --- 0.23354 0.24136 0.24508 0.25699 0.33563 Eigenvalues --- 0.33663 0.33685 0.33717 0.36470 0.37452 Eigenvalues --- 0.39951 0.41462 0.43920 0.46420 0.48531 Eigenvalues --- 0.50031 0.53925 0.56934 0.68410 0.76597 Eigenvalues --- 0.85773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-6.07252657D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.63347 -1.87122 -0.07521 0.51937 -0.20641 Iteration 1 RMS(Cart)= 0.01902377 RMS(Int)= 0.00026187 Iteration 2 RMS(Cart)= 0.00030040 RMS(Int)= 0.00007267 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63562 -0.00022 -0.00032 -0.00032 -0.00061 2.63500 R2 2.64399 0.00022 0.00034 -0.00014 0.00022 2.64421 R3 2.05767 -0.00001 -0.00002 -0.00008 -0.00010 2.05757 R4 2.65703 0.00027 -0.00012 0.00027 0.00014 2.65717 R5 2.05714 0.00002 -0.00005 0.00001 -0.00004 2.05709 R6 2.65823 -0.00006 -0.00050 -0.00038 -0.00093 2.65730 R7 2.80925 0.00058 0.00064 0.00037 0.00108 2.81033 R8 2.65504 0.00024 0.00037 0.00013 0.00047 2.65551 R9 2.84127 0.00046 -0.00048 0.00036 -0.00020 2.84107 R10 2.63602 -0.00022 -0.00059 -0.00028 -0.00086 2.63516 R11 2.05905 0.00006 0.00004 -0.00003 0.00001 2.05906 R12 2.05665 0.00000 0.00007 -0.00009 -0.00002 2.05663 R13 2.09604 -0.00021 0.00166 -0.00016 0.00150 2.09754 R14 3.45293 0.00013 -0.00099 -0.00092 -0.00185 3.45108 R15 2.08804 0.00004 0.00116 -0.00048 0.00068 2.08872 R16 2.10070 -0.00001 0.00083 -0.00007 0.00076 2.10146 R17 2.70099 0.00025 0.00143 -0.00079 0.00058 2.70157 R18 2.10169 -0.00023 -0.00108 -0.00011 -0.00119 2.10050 R19 3.17033 0.00106 0.00011 0.00134 0.00147 3.17181 R20 2.76091 0.00018 0.00137 0.00004 0.00141 2.76232 A1 2.09361 -0.00001 -0.00036 -0.00004 -0.00039 2.09322 A2 2.09393 0.00007 0.00028 0.00018 0.00045 2.09438 A3 2.09563 -0.00007 0.00008 -0.00013 -0.00006 2.09557 A4 2.10430 0.00002 0.00037 0.00014 0.00048 2.10479 A5 2.08848 0.00004 0.00006 -0.00006 0.00001 2.08848 A6 2.09040 -0.00006 -0.00042 -0.00007 -0.00049 2.08992 A7 2.08586 0.00000 0.00023 -0.00016 0.00006 2.08593 A8 2.08400 -0.00001 -0.00167 -0.00092 -0.00249 2.08151 A9 2.11332 0.00000 0.00144 0.00109 0.00240 2.11572 A10 2.08434 -0.00009 -0.00077 -0.00001 -0.00073 2.08361 A11 2.15668 0.00018 0.00196 0.00077 0.00246 2.15914 A12 2.04208 -0.00009 -0.00126 -0.00079 -0.00186 2.04022 A13 2.10666 0.00006 0.00078 0.00009 0.00082 2.10748 A14 2.09149 -0.00010 -0.00083 -0.00011 -0.00092 2.09057 A15 2.08503 0.00004 0.00005 0.00002 0.00010 2.08513 A16 2.09150 0.00001 -0.00029 -0.00002 -0.00031 2.09119 A17 2.09682 -0.00008 0.00012 -0.00018 -0.00006 2.09676 A18 2.09484 0.00006 0.00018 0.00020 0.00037 2.09522 A19 1.92511 0.00004 -0.00105 -0.00061 -0.00166 1.92345 A20 1.92733 -0.00005 0.00067 0.00115 0.00180 1.92913 A21 1.95831 0.00013 0.00120 -0.00054 0.00066 1.95897 A22 1.88160 -0.00006 -0.00065 -0.00087 -0.00155 1.88005 A23 1.85259 0.00004 0.00164 0.00003 0.00167 1.85426 A24 1.91604 -0.00011 -0.00186 0.00076 -0.00106 1.91498 A25 1.93456 -0.00001 -0.00318 -0.00053 -0.00364 1.93092 A26 2.03356 -0.00002 -0.00256 -0.00031 -0.00325 2.03032 A27 1.93871 0.00008 0.00457 0.00010 0.00478 1.94349 A28 1.84690 0.00015 0.00246 0.00142 0.00400 1.85090 A29 1.91005 -0.00004 0.00014 0.00006 0.00019 1.91024 A30 1.79167 -0.00016 -0.00126 -0.00068 -0.00182 1.78985 A31 1.67850 0.00007 -0.00162 0.00055 -0.00120 1.67730 A32 1.88370 -0.00001 0.00091 0.00046 0.00136 1.88507 A33 1.94171 0.00032 0.00018 -0.00085 -0.00064 1.94107 A34 2.11676 -0.00028 -0.00276 -0.00200 -0.00510 2.11166 D1 -0.00533 0.00002 0.00230 0.00005 0.00234 -0.00299 D2 3.13363 0.00000 0.00306 0.00020 0.00327 3.13689 D3 3.14047 0.00002 0.00218 -0.00011 0.00207 -3.14065 D4 -0.00376 0.00000 0.00294 0.00005 0.00299 -0.00077 D5 -0.00591 0.00002 -0.00363 -0.00029 -0.00392 -0.00983 D6 -3.14088 0.00000 -0.00366 -0.00031 -0.00397 3.13833 D7 3.13147 0.00002 -0.00351 -0.00013 -0.00365 3.12782 D8 -0.00350 0.00000 -0.00354 -0.00016 -0.00370 -0.00720 D9 0.01243 -0.00007 0.00284 0.00033 0.00319 0.01562 D10 -3.12927 -0.00002 0.00911 0.00183 0.01093 -3.11834 D11 -3.12652 -0.00005 0.00208 0.00018 0.00226 -3.12426 D12 0.01496 0.00000 0.00834 0.00167 0.01000 0.02497 D13 -0.00829 0.00007 -0.00658 -0.00047 -0.00706 -0.01534 D14 3.11862 0.00015 -0.01301 -0.00224 -0.01529 3.10333 D15 3.13341 0.00002 -0.01295 -0.00199 -0.01495 3.11846 D16 -0.02286 0.00010 -0.01937 -0.00377 -0.02319 -0.04605 D17 1.71753 -0.00005 -0.00451 -0.00538 -0.00990 1.70762 D18 -2.48765 -0.00013 -0.00556 -0.00611 -0.01173 -2.49939 D19 -0.34395 -0.00022 -0.00664 -0.00467 -0.01132 -0.35527 D20 -1.42417 0.00000 0.00185 -0.00386 -0.00203 -1.42620 D21 0.65383 -0.00008 0.00080 -0.00459 -0.00386 0.64998 D22 2.79754 -0.00017 -0.00027 -0.00315 -0.00345 2.79409 D23 -0.00287 -0.00002 0.00530 0.00023 0.00553 0.00266 D24 3.13521 0.00000 0.00481 0.00028 0.00509 3.14030 D25 -3.13073 -0.00010 0.01128 0.00188 0.01318 -3.11755 D26 0.00735 -0.00007 0.01080 0.00193 0.01274 0.02009 D27 -2.24876 -0.00004 0.03730 0.01240 0.04976 -2.19900 D28 -0.13588 0.00014 0.03612 0.01364 0.04977 -0.08611 D29 1.90695 -0.00002 0.03617 0.01261 0.04876 1.95570 D30 0.87847 0.00004 0.03102 0.01067 0.04172 0.92020 D31 2.99135 0.00021 0.02984 0.01191 0.04173 3.03308 D32 -1.24900 0.00005 0.02989 0.01088 0.04072 -1.20828 D33 0.01003 -0.00002 -0.00018 0.00015 -0.00003 0.01000 D34 -3.13818 0.00000 -0.00015 0.00017 0.00002 -3.13816 D35 -3.12807 -0.00005 0.00031 0.00010 0.00042 -3.12765 D36 0.00691 -0.00003 0.00034 0.00012 0.00047 0.00738 D37 -0.99164 -0.00003 0.00255 0.00381 0.00639 -0.98525 D38 1.01058 0.00034 0.00233 0.00324 0.00558 1.01616 D39 1.11259 -0.00004 0.00126 0.00322 0.00448 1.11707 D40 3.11481 0.00033 0.00105 0.00264 0.00366 3.11847 D41 3.12336 -0.00008 0.00187 0.00318 0.00505 3.12841 D42 -1.15760 0.00029 0.00165 0.00260 0.00423 -1.15337 D43 -0.45706 -0.00015 -0.03361 -0.01375 -0.04730 -0.50436 D44 1.70165 -0.00006 -0.03754 -0.01353 -0.05109 1.65056 D45 -2.57937 -0.00012 -0.03698 -0.01321 -0.05013 -2.62950 D46 0.94423 0.00015 0.01582 0.00572 0.02146 0.96569 D47 -1.01016 0.00005 0.01551 0.00519 0.02068 -0.98948 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.095858 0.001800 NO RMS Displacement 0.019020 0.001200 NO Predicted change in Energy=-1.560353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.759910 -1.117579 0.510357 2 6 0 -6.429360 -0.859939 0.838327 3 6 0 -5.779765 0.285706 0.345708 4 6 0 -6.487556 1.186789 -0.469418 5 6 0 -7.828076 0.916857 -0.793203 6 6 0 -8.460609 -0.229427 -0.313130 7 1 0 -3.697222 0.171256 -0.137889 8 1 0 -8.253698 -2.007227 0.897953 9 1 0 -5.889769 -1.551579 1.482884 10 6 0 -4.351423 0.516000 0.689880 11 6 0 -5.901606 2.462592 -1.007275 12 1 0 -8.383023 1.611268 -1.423340 13 1 0 -9.498294 -0.428856 -0.573675 14 1 0 -6.543858 3.330963 -0.742534 15 16 0 -4.033127 2.296035 0.945401 16 8 0 -4.584926 2.793795 -0.559569 17 1 0 -4.040433 -0.050930 1.586298 18 1 0 -5.777172 2.417130 -2.110889 19 8 0 -4.914748 2.763966 2.013351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.432548 1.406112 0.000000 4 C 2.808728 2.429543 1.406182 0.000000 5 C 2.417197 2.788422 2.427148 1.405238 0.000000 6 C 1.399258 2.418547 2.808265 2.433728 1.394466 7 H 4.311235 3.079113 2.141016 2.987839 4.248448 8 H 1.088821 2.155929 3.418020 3.897525 3.404619 9 H 2.152114 1.088567 2.163536 3.415771 3.876955 10 C 3.783991 2.496611 1.487162 2.521308 3.800965 11 C 4.309770 3.837184 2.565977 1.503429 2.479195 12 H 3.402067 3.877989 3.415201 2.164011 1.089608 13 H 2.161352 3.405574 3.896578 3.418439 2.156100 14 H 4.778916 4.480613 3.322906 2.162231 2.734902 15 S 5.072566 3.964035 2.729798 3.042426 4.396192 16 O 5.150157 4.325024 2.921931 2.492107 3.754398 17 H 4.016205 2.630767 2.162791 3.427292 4.576557 18 H 4.826628 4.456726 3.252359 2.170901 2.862398 19 O 5.041858 4.099686 3.109833 3.335469 4.447025 6 7 8 9 10 6 C 0.000000 7 H 4.783420 0.000000 8 H 2.161043 5.155601 0.000000 9 H 3.403377 3.225263 2.477482 0.000000 10 C 4.295009 1.109968 4.651636 2.696339 0.000000 11 C 3.778531 3.296264 5.398287 4.723833 3.012079 12 H 2.150987 5.067815 4.301004 4.966493 4.681785 13 H 1.088322 5.848288 2.491177 4.302487 5.383271 14 H 4.066288 4.295659 5.840464 5.405510 3.844815 15 S 5.250186 2.408534 6.027730 4.305826 1.826233 16 O 4.921537 2.800633 6.215631 4.975592 2.608448 17 H 4.814317 1.771999 4.696011 2.383839 1.105301 18 H 4.175767 3.641822 5.895866 5.355234 3.673059 19 O 5.190958 3.582227 5.929332 4.456006 2.668757 11 12 13 14 15 11 C 0.000000 12 H 2.656180 0.000000 13 H 4.635153 2.475453 0.000000 14 H 1.112045 2.608328 4.784710 0.000000 15 S 2.707747 5.000143 6.292906 3.197495 0.000000 16 O 1.429609 4.070628 5.875957 2.039471 1.678447 17 H 4.063050 5.538855 5.881884 4.809137 2.432909 18 H 1.111537 2.812933 4.930457 1.815294 3.520975 19 O 3.192004 5.016821 6.155949 3.251214 1.461756 16 17 18 19 16 O 0.000000 17 H 3.604675 0.000000 18 H 1.992466 4.772502 0.000000 19 O 2.594145 2.978329 4.227697 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 2.889055 -0.885468 -0.156503 2 6 0 1.658969 -1.437864 0.198533 3 6 0 0.529657 -0.618245 0.371818 4 6 0 0.641795 0.768258 0.165939 5 6 0 1.886469 1.313719 -0.191765 6 6 0 3.005271 0.495918 -0.346742 7 1 0 -0.905331 -1.132108 1.875382 8 1 0 3.757054 -1.529322 -0.289014 9 1 0 1.572547 -2.513587 0.341118 10 6 0 -0.760574 -1.235144 0.779728 11 6 0 -0.512847 1.724546 0.278247 12 1 0 1.980453 2.387065 -0.354062 13 1 0 3.964462 0.930918 -0.620918 14 1 0 -0.610609 2.331420 -0.648463 15 16 0 -2.159089 -0.400602 -0.046603 16 8 0 -1.798371 1.142360 0.506871 17 1 0 -0.792820 -2.318748 0.564195 18 1 0 -0.394891 2.400591 1.152640 19 8 0 -1.958154 -0.504973 -1.490716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0559788 0.7638158 0.6397136 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 343.9884054429 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000956 -0.000832 0.000616 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776926912610E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202011 -0.000152884 0.000245641 2 6 -0.000252537 -0.000566751 -0.000192918 3 6 0.000081183 0.000019352 -0.000289711 4 6 -0.000163875 -0.000239655 0.000448739 5 6 -0.000315629 -0.000079082 -0.000059211 6 6 -0.000121824 0.000178321 -0.000213833 7 1 -0.000193936 0.000022391 0.000544707 8 1 -0.000036945 -0.000020568 -0.000063493 9 1 0.000063426 -0.000040440 0.000023071 10 6 0.000489581 -0.000271276 -0.000003331 11 6 0.000208584 0.000689826 0.000220762 12 1 -0.000032026 0.000096005 -0.000031862 13 1 -0.000022142 -0.000037413 0.000061068 14 1 0.000063910 -0.000053156 -0.000104990 15 16 -0.000083451 0.000391437 0.000930489 16 8 -0.000108656 0.000152034 -0.001581845 17 1 -0.000175648 0.000197549 -0.000012861 18 1 0.000021504 0.000002271 0.000074192 19 8 0.000376472 -0.000287961 0.000005385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001581845 RMS 0.000331183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001128427 RMS 0.000199979 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -3.32D-05 DEPred=-1.56D-05 R= 2.13D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 4.0363D+00 4.5668D-01 Trust test= 2.13D+00 RLast= 1.52D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00072 0.00534 0.01848 0.02016 0.02114 Eigenvalues --- 0.02133 0.02162 0.02220 0.02325 0.02541 Eigenvalues --- 0.02806 0.04058 0.05283 0.06904 0.07516 Eigenvalues --- 0.08541 0.09801 0.10434 0.12306 0.12660 Eigenvalues --- 0.13457 0.15810 0.16001 0.16001 0.16033 Eigenvalues --- 0.16932 0.18841 0.20964 0.22000 0.22798 Eigenvalues --- 0.23412 0.24232 0.24453 0.25813 0.33475 Eigenvalues --- 0.33664 0.33680 0.33685 0.33973 0.38628 Eigenvalues --- 0.40077 0.41341 0.44097 0.45393 0.48549 Eigenvalues --- 0.50653 0.54549 0.56211 0.68293 0.81864 Eigenvalues --- 0.86044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.27598621D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.85278 -2.58870 0.06443 0.82111 -0.14962 Iteration 1 RMS(Cart)= 0.02915185 RMS(Int)= 0.00062926 Iteration 2 RMS(Cart)= 0.00073718 RMS(Int)= 0.00015942 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00002 -0.00130 0.00008 -0.00118 2.63382 R2 2.64421 0.00031 0.00080 0.00051 0.00137 2.64558 R3 2.05757 0.00001 -0.00018 0.00013 -0.00005 2.05753 R4 2.65717 0.00049 0.00095 0.00032 0.00124 2.65841 R5 2.05709 0.00007 0.00005 0.00003 0.00009 2.05718 R6 2.65730 0.00018 -0.00181 0.00036 -0.00153 2.65577 R7 2.81033 0.00036 0.00206 0.00003 0.00222 2.81255 R8 2.65551 0.00035 0.00115 0.00033 0.00145 2.65696 R9 2.84107 0.00070 0.00014 0.00043 0.00041 2.84148 R10 2.63516 0.00006 -0.00158 0.00015 -0.00141 2.63374 R11 2.05906 0.00010 0.00022 -0.00001 0.00021 2.05927 R12 2.05663 0.00001 -0.00007 0.00013 0.00006 2.05669 R13 2.09754 -0.00053 0.00106 -0.00029 0.00077 2.09831 R14 3.45108 0.00034 -0.00121 0.00006 -0.00101 3.45007 R15 2.08872 -0.00016 0.00041 0.00076 0.00117 2.08989 R16 2.10146 -0.00010 0.00031 0.00043 0.00074 2.10220 R17 2.70157 -0.00011 0.00004 0.00023 0.00013 2.70170 R18 2.10050 -0.00007 -0.00163 -0.00007 -0.00170 2.09880 R19 3.17181 0.00113 0.00467 0.00016 0.00484 3.17665 R20 2.76232 -0.00032 0.00147 0.00020 0.00167 2.76399 A1 2.09322 0.00004 -0.00047 0.00003 -0.00041 2.09282 A2 2.09438 0.00004 0.00104 0.00002 0.00105 2.09543 A3 2.09557 -0.00008 -0.00058 -0.00004 -0.00064 2.09494 A4 2.10479 -0.00002 0.00065 0.00008 0.00067 2.10545 A5 2.08848 0.00004 0.00033 0.00009 0.00045 2.08893 A6 2.08992 -0.00002 -0.00097 -0.00017 -0.00112 2.08880 A7 2.08593 -0.00004 -0.00010 -0.00015 -0.00025 2.08568 A8 2.08151 0.00012 -0.00366 -0.00066 -0.00409 2.07742 A9 2.11572 -0.00008 0.00369 0.00080 0.00424 2.11996 A10 2.08361 0.00000 -0.00073 0.00013 -0.00047 2.08315 A11 2.15914 0.00001 0.00297 0.00024 0.00265 2.16180 A12 2.04022 -0.00001 -0.00242 -0.00040 -0.00241 2.03780 A13 2.10748 -0.00003 0.00096 -0.00007 0.00079 2.10828 A14 2.09057 -0.00002 -0.00151 -0.00006 -0.00152 2.08905 A15 2.08513 0.00005 0.00055 0.00013 0.00072 2.08585 A16 2.09119 0.00005 -0.00040 -0.00002 -0.00041 2.09078 A17 2.09676 -0.00009 -0.00061 -0.00003 -0.00064 2.09612 A18 2.09522 0.00004 0.00101 0.00005 0.00106 2.09627 A19 1.92345 -0.00001 -0.00158 -0.00015 -0.00170 1.92175 A20 1.92913 0.00015 0.00302 0.00270 0.00561 1.93474 A21 1.95897 -0.00004 -0.00008 -0.00096 -0.00102 1.95795 A22 1.88005 -0.00011 -0.00329 -0.00010 -0.00341 1.87664 A23 1.85426 0.00000 0.00287 -0.00075 0.00211 1.85637 A24 1.91498 0.00000 -0.00113 -0.00086 -0.00190 1.91308 A25 1.93092 0.00007 -0.00350 -0.00081 -0.00415 1.92677 A26 2.03032 0.00023 -0.00418 -0.00007 -0.00510 2.02522 A27 1.94349 -0.00013 0.00513 0.00025 0.00561 1.94910 A28 1.85090 0.00000 0.00569 0.00077 0.00676 1.85766 A29 1.91024 -0.00002 0.00001 -0.00020 -0.00025 1.90999 A30 1.78985 -0.00018 -0.00291 0.00015 -0.00251 1.78734 A31 1.67730 0.00004 -0.00133 0.00010 -0.00160 1.67570 A32 1.88507 -0.00014 0.00178 -0.00057 0.00118 1.88625 A33 1.94107 0.00024 -0.00015 -0.00036 -0.00042 1.94065 A34 2.11166 -0.00036 -0.00728 -0.00235 -0.01035 2.10131 D1 -0.00299 0.00000 0.00255 0.00023 0.00276 -0.00023 D2 3.13689 -0.00004 0.00349 -0.00003 0.00344 3.14033 D3 -3.14065 0.00000 0.00231 -0.00006 0.00224 -3.13840 D4 -0.00077 -0.00003 0.00325 -0.00032 0.00293 0.00216 D5 -0.00983 0.00004 -0.00324 -0.00006 -0.00330 -0.01313 D6 3.13833 0.00003 -0.00331 -0.00028 -0.00358 3.13475 D7 3.12782 0.00004 -0.00300 0.00023 -0.00277 3.12505 D8 -0.00720 0.00002 -0.00307 0.00001 -0.00306 -0.01026 D9 0.01562 -0.00007 0.00159 -0.00005 0.00155 0.01717 D10 -3.11834 -0.00011 0.00959 0.00124 0.01080 -3.10754 D11 -3.12426 -0.00004 0.00065 0.00021 0.00087 -3.12339 D12 0.02497 -0.00007 0.00864 0.00150 0.01012 0.03508 D13 -0.01534 0.00011 -0.00495 -0.00030 -0.00526 -0.02060 D14 3.10333 0.00018 -0.01353 -0.00163 -0.01521 3.08812 D15 3.11846 0.00014 -0.01314 -0.00163 -0.01477 3.10369 D16 -0.04605 0.00022 -0.02171 -0.00295 -0.02472 -0.07078 D17 1.70762 -0.00015 -0.01604 -0.00969 -0.02574 1.68188 D18 -2.49939 -0.00020 -0.01922 -0.00822 -0.02753 -2.52692 D19 -0.35527 -0.00012 -0.01854 -0.00805 -0.02662 -0.38190 D20 -1.42620 -0.00019 -0.00789 -0.00837 -0.01629 -1.44249 D21 0.64998 -0.00024 -0.01107 -0.00689 -0.01808 0.63190 D22 2.79409 -0.00016 -0.01039 -0.00673 -0.01717 2.77692 D23 0.00266 -0.00007 0.00430 0.00048 0.00477 0.00743 D24 3.14030 -0.00003 0.00425 0.00019 0.00444 -3.13845 D25 -3.11755 -0.00014 0.01222 0.00171 0.01396 -3.10359 D26 0.02009 -0.00010 0.01218 0.00143 0.01363 0.03372 D27 -2.19900 -0.00008 0.05660 0.01518 0.07193 -2.12707 D28 -0.08611 0.00016 0.05834 0.01550 0.07388 -0.01223 D29 1.95570 -0.00002 0.05551 0.01584 0.07129 2.02699 D30 0.92020 0.00000 0.04824 0.01389 0.06224 0.98243 D31 3.03308 0.00023 0.04998 0.01421 0.06419 3.09728 D32 -1.20828 0.00006 0.04714 0.01454 0.06159 -1.14669 D33 0.01000 -0.00001 -0.00019 -0.00030 -0.00048 0.00953 D34 -3.13816 0.00001 -0.00012 -0.00008 -0.00020 -3.13835 D35 -3.12765 -0.00005 -0.00014 -0.00002 -0.00014 -3.12779 D36 0.00738 -0.00003 -0.00007 0.00020 0.00014 0.00752 D37 -0.98525 0.00001 0.01070 0.00502 0.01576 -0.96948 D38 1.01616 0.00024 0.01047 0.00451 0.01497 1.03113 D39 1.11707 0.00002 0.00850 0.00637 0.01487 1.13194 D40 3.11847 0.00025 0.00827 0.00586 0.01408 3.13255 D41 3.12841 -0.00004 0.00951 0.00498 0.01452 -3.14025 D42 -1.15337 0.00020 0.00929 0.00448 0.01373 -1.13964 D43 -0.50436 -0.00021 -0.05872 -0.01652 -0.07509 -0.57945 D44 1.65056 0.00005 -0.06161 -0.01703 -0.07865 1.57192 D45 -2.62950 -0.00005 -0.06067 -0.01690 -0.07742 -2.70692 D46 0.96569 0.00007 0.02678 0.00628 0.03282 0.99852 D47 -0.98948 0.00014 0.02547 0.00696 0.03237 -0.95711 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.139156 0.001800 NO RMS Displacement 0.029143 0.001200 NO Predicted change in Energy=-9.826586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.760860 -1.121151 0.506247 2 6 0 -6.434489 -0.857603 0.843664 3 6 0 -5.784159 0.289074 0.352538 4 6 0 -6.488477 1.185594 -0.469203 5 6 0 -7.824718 0.907140 -0.806499 6 6 0 -8.457175 -0.239301 -0.328879 7 1 0 -3.700467 0.143057 -0.117913 8 1 0 -8.256004 -2.009913 0.894075 9 1 0 -5.896841 -1.545155 1.494268 10 6 0 -4.354309 0.512869 0.699807 11 6 0 -5.912046 2.471879 -0.992801 12 1 0 -8.375117 1.597021 -1.445723 13 1 0 -9.491007 -0.445405 -0.599488 14 1 0 -6.533841 3.335579 -0.668896 15 16 0 -4.009224 2.292402 0.917400 16 8 0 -4.571089 2.766776 -0.594243 17 1 0 -4.054886 -0.037452 1.611156 18 1 0 -5.835904 2.466258 -2.100809 19 8 0 -4.873964 2.795152 1.984536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393760 0.000000 3 C 2.433044 1.406770 0.000000 4 C 2.809187 2.429236 1.405372 0.000000 5 C 2.416887 2.787488 2.426778 1.406003 0.000000 6 C 1.399982 2.418349 2.808652 2.434294 1.393718 7 H 4.298207 3.066076 2.141125 2.997213 4.250578 8 H 1.088796 2.155986 3.418862 3.897941 3.403991 9 H 2.151867 1.088613 2.163478 3.415002 3.876078 10 C 3.783130 2.495203 1.488339 2.524642 3.803701 11 C 4.309887 3.838099 2.567281 1.503648 2.478191 12 H 3.402346 3.877179 3.414314 2.163857 1.089718 13 H 2.161641 3.405128 3.896991 3.419403 2.156096 14 H 4.769588 4.458753 3.299476 2.159715 2.753655 15 S 5.088827 3.976164 2.735468 3.048670 4.410076 16 O 5.147980 4.321569 2.916667 2.488404 3.753585 17 H 4.016151 2.631388 2.163590 3.427259 4.577001 18 H 4.834428 4.480656 3.280506 2.174417 2.839273 19 O 5.084971 4.132729 3.126068 3.349353 4.478997 6 7 8 9 10 6 C 0.000000 7 H 4.776711 0.000000 8 H 2.161285 5.139291 0.000000 9 H 3.403591 3.205190 2.478282 0.000000 10 C 4.296215 1.110376 4.650311 2.691846 0.000000 11 C 3.777429 3.328652 5.398232 4.724649 3.021455 12 H 2.150850 5.072420 4.301026 4.965750 4.684612 13 H 1.088355 5.840253 2.490712 4.302475 5.384434 14 H 4.073646 4.303926 5.829495 5.376486 3.819869 15 S 5.267542 2.405595 6.045296 4.315404 1.825696 16 O 4.920222 2.805134 6.213731 4.971141 2.607999 17 H 4.815042 1.774225 4.696190 2.383197 1.105922 18 H 4.163033 3.726826 5.904432 5.386996 3.722137 19 O 5.234424 3.582037 5.976283 4.486079 2.670091 11 12 13 14 15 11 C 0.000000 12 H 2.652779 0.000000 13 H 4.634027 2.476455 0.000000 14 H 1.112439 2.648838 4.800572 0.000000 15 S 2.702187 5.012877 6.312407 3.158836 0.000000 16 O 1.429678 4.069887 5.875690 2.044873 1.681008 17 H 4.065265 5.538991 5.882583 4.766675 2.431379 18 H 1.110635 2.762664 4.908312 1.814720 3.532220 19 O 3.169646 5.045817 6.204473 3.176154 1.462639 16 17 18 19 16 O 0.000000 17 H 3.604712 0.000000 18 H 1.989927 4.818638 0.000000 19 O 2.596659 2.972196 4.209934 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 2.897081 -0.885668 -0.157690 2 6 0 1.664259 -1.440783 0.180784 3 6 0 0.532529 -0.622886 0.351768 4 6 0 0.645730 0.764503 0.158358 5 6 0 1.895376 1.313762 -0.178603 6 6 0 3.015536 0.498537 -0.330588 7 1 0 -0.889757 -1.170712 1.855565 8 1 0 3.766274 -1.527777 -0.290639 9 1 0 1.575995 -2.517702 0.313189 10 6 0 -0.756099 -1.248336 0.755999 11 6 0 -0.511411 1.720342 0.249767 12 1 0 1.990048 2.389176 -0.326951 13 1 0 3.978132 0.935950 -0.588649 14 1 0 -0.629334 2.278778 -0.705096 15 16 0 -2.166642 -0.397057 -0.030677 16 8 0 -1.785012 1.138170 0.537854 17 1 0 -0.791097 -2.326722 0.513261 18 1 0 -0.383620 2.440418 1.085632 19 8 0 -1.996037 -0.481336 -1.480885 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0685294 0.7598595 0.6359780 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 343.8492245698 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002759 -0.001564 0.000686 Ang= -0.37 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) = -0.777460632090E-01 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135008 0.000043536 0.000038116 2 6 -0.000042520 -0.000487696 -0.000169158 3 6 0.000925604 -0.000388209 -0.000320780 4 6 -0.000696691 -0.000230314 0.000328481 5 6 -0.000088169 0.000306115 -0.000123080 6 6 -0.000066991 -0.000241322 0.000054833 7 1 -0.000351147 -0.000118136 0.000669176 8 1 0.000015536 -0.000045046 -0.000083224 9 1 0.000018708 -0.000067594 0.000040067 10 6 0.000016637 0.000114274 0.000228200 11 6 0.000709588 0.000809599 0.000794205 12 1 -0.000076143 0.000048125 0.000009817 13 1 0.000000541 0.000004845 0.000058929 14 1 0.000182255 -0.000049687 -0.000172761 15 16 -0.000079536 0.000485607 0.001021366 16 8 -0.000573227 0.000218394 -0.001252586 17 1 -0.000262636 0.000226981 -0.000305960 18 1 0.000006739 -0.000168532 -0.000208196 19 8 0.000496459 -0.000460938 -0.000607445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001252586 RMS 0.000399703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895143 RMS 0.000229433 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -5.34D-05 DEPred=-9.83D-06 R= 5.43D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.0363D+00 6.9687D-01 Trust test= 5.43D+00 RLast= 2.32D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.00482 0.01678 0.02003 0.02079 Eigenvalues --- 0.02123 0.02156 0.02217 0.02301 0.02406 Eigenvalues --- 0.02562 0.04156 0.05367 0.06930 0.07700 Eigenvalues --- 0.08541 0.10040 0.10491 0.12532 0.12920 Eigenvalues --- 0.13538 0.15710 0.16001 0.16001 0.16028 Eigenvalues --- 0.16993 0.19104 0.20991 0.22000 0.22812 Eigenvalues --- 0.23636 0.24392 0.24421 0.26711 0.31733 Eigenvalues --- 0.33655 0.33671 0.33685 0.33827 0.39488 Eigenvalues --- 0.40500 0.41325 0.44056 0.45230 0.48556 Eigenvalues --- 0.50767 0.55228 0.56204 0.68386 0.80314 Eigenvalues --- 0.87822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.42078127D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.10846 -3.31589 0.30509 1.22639 -0.32406 Iteration 1 RMS(Cart)= 0.04268081 RMS(Int)= 0.00122023 Iteration 2 RMS(Cart)= 0.00149138 RMS(Int)= 0.00020595 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00020595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63382 0.00014 -0.00153 -0.00030 -0.00178 2.63205 R2 2.64558 0.00003 0.00249 -0.00123 0.00135 2.64694 R3 2.05753 0.00000 0.00002 -0.00013 -0.00011 2.05742 R4 2.65841 0.00044 0.00262 -0.00041 0.00217 2.66058 R5 2.05718 0.00008 0.00028 -0.00013 0.00015 2.05733 R6 2.65577 0.00035 -0.00169 -0.00036 -0.00216 2.65361 R7 2.81255 -0.00021 0.00305 0.00004 0.00318 2.81573 R8 2.65696 0.00019 0.00237 -0.00063 0.00169 2.65865 R9 2.84148 0.00073 0.00143 0.00028 0.00160 2.84308 R10 2.63374 0.00029 -0.00157 -0.00031 -0.00185 2.63190 R11 2.05927 0.00006 0.00042 -0.00024 0.00018 2.05945 R12 2.05669 -0.00002 0.00011 -0.00016 -0.00005 2.05664 R13 2.09831 -0.00066 -0.00108 0.00039 -0.00069 2.09762 R14 3.45007 0.00028 0.00043 -0.00251 -0.00195 3.44811 R15 2.08989 -0.00044 0.00078 -0.00036 0.00042 2.09031 R16 2.10220 -0.00019 0.00029 -0.00024 0.00006 2.10226 R17 2.70170 -0.00052 -0.00111 -0.00065 -0.00185 2.69985 R18 2.09880 0.00021 -0.00161 0.00038 -0.00123 2.09757 R19 3.17665 0.00075 0.00799 0.00135 0.00933 3.18598 R20 2.76399 -0.00090 0.00112 0.00011 0.00123 2.76522 A1 2.09282 0.00008 -0.00019 -0.00006 -0.00022 2.09260 A2 2.09543 -0.00003 0.00149 -0.00004 0.00142 2.09685 A3 2.09494 -0.00006 -0.00129 0.00011 -0.00120 2.09373 A4 2.10545 -0.00005 0.00062 0.00040 0.00093 2.10638 A5 2.08893 0.00000 0.00087 -0.00048 0.00044 2.08937 A6 2.08880 0.00005 -0.00149 0.00008 -0.00136 2.08744 A7 2.08568 -0.00010 -0.00070 -0.00048 -0.00112 2.08456 A8 2.07742 0.00020 -0.00467 -0.00198 -0.00623 2.07118 A9 2.11996 -0.00010 0.00518 0.00243 0.00719 2.12715 A10 2.08315 0.00009 0.00026 -0.00001 0.00041 2.08355 A11 2.16180 -0.00018 0.00162 0.00067 0.00163 2.16342 A12 2.03780 0.00010 -0.00216 -0.00066 -0.00227 2.03553 A13 2.10828 -0.00011 0.00028 0.00028 0.00044 2.10872 A14 2.08905 0.00009 -0.00162 0.00003 -0.00153 2.08752 A15 2.08585 0.00002 0.00134 -0.00031 0.00110 2.08694 A16 2.09078 0.00009 -0.00032 -0.00014 -0.00043 2.09035 A17 2.09612 -0.00007 -0.00132 0.00017 -0.00117 2.09495 A18 2.09627 -0.00001 0.00164 -0.00003 0.00160 2.09787 A19 1.92175 -0.00010 -0.00086 -0.00204 -0.00278 1.91898 A20 1.93474 0.00028 0.00893 0.00355 0.01201 1.94675 A21 1.95795 -0.00019 -0.00351 -0.00088 -0.00425 1.95370 A22 1.87664 -0.00006 -0.00490 0.00073 -0.00408 1.87256 A23 1.85637 -0.00004 0.00151 -0.00007 0.00137 1.85774 A24 1.91308 0.00011 -0.00161 -0.00140 -0.00281 1.91027 A25 1.92677 0.00016 -0.00269 -0.00059 -0.00311 1.92366 A26 2.02522 0.00038 -0.00554 -0.00100 -0.00752 2.01770 A27 1.94910 -0.00033 0.00364 0.00013 0.00404 1.95314 A28 1.85766 -0.00012 0.00842 0.00113 0.00997 1.86762 A29 1.90999 0.00003 -0.00081 0.00019 -0.00070 1.90929 A30 1.78734 -0.00014 -0.00265 0.00030 -0.00215 1.78520 A31 1.67570 0.00007 -0.00105 0.00281 0.00108 1.67678 A32 1.88625 -0.00023 0.00011 0.00067 0.00072 1.88696 A33 1.94065 0.00002 0.00022 -0.00324 -0.00285 1.93780 A34 2.10131 -0.00038 -0.01467 -0.00125 -0.01664 2.08468 D1 -0.00023 -0.00004 0.00181 0.00002 0.00180 0.00158 D2 3.14033 -0.00007 0.00165 0.00053 0.00215 -3.14071 D3 -3.13840 -0.00003 0.00112 -0.00007 0.00104 -3.13736 D4 0.00216 -0.00006 0.00096 0.00044 0.00138 0.00354 D5 -0.01313 0.00006 -0.00039 -0.00014 -0.00052 -0.01365 D6 3.13475 0.00005 -0.00090 -0.00016 -0.00105 3.13371 D7 3.12505 0.00004 0.00031 -0.00005 0.00025 3.12529 D8 -0.01026 0.00004 -0.00020 -0.00007 -0.00028 -0.01054 D9 0.01717 -0.00005 -0.00198 0.00035 -0.00163 0.01554 D10 -3.10754 -0.00018 0.00498 0.00212 0.00703 -3.10051 D11 -3.12339 -0.00001 -0.00182 -0.00017 -0.00198 -3.12536 D12 0.03508 -0.00014 0.00514 0.00160 0.00669 0.04177 D13 -0.02060 0.00011 0.00076 -0.00058 0.00019 -0.02041 D14 3.08812 0.00017 -0.00709 -0.00083 -0.00792 3.08020 D15 3.10369 0.00025 -0.00653 -0.00244 -0.00889 3.09479 D16 -0.07078 0.00031 -0.01438 -0.00269 -0.01700 -0.08778 D17 1.68188 -0.00029 -0.03969 -0.01536 -0.05500 1.62688 D18 -2.52692 -0.00026 -0.04072 -0.01352 -0.05429 -2.58121 D19 -0.38190 -0.00005 -0.03878 -0.01337 -0.05221 -0.43411 D20 -1.44249 -0.00042 -0.03251 -0.01353 -0.04603 -1.48852 D21 0.63190 -0.00039 -0.03353 -0.01169 -0.04532 0.58658 D22 2.77692 -0.00018 -0.03159 -0.01154 -0.04324 2.73368 D23 0.00743 -0.00009 0.00066 0.00048 0.00110 0.00853 D24 -3.13845 -0.00005 0.00072 0.00080 0.00148 -3.13696 D25 -3.10359 -0.00014 0.00783 0.00068 0.00855 -3.09504 D26 0.03372 -0.00010 0.00789 0.00100 0.00894 0.04265 D27 -2.12707 -0.00008 0.07236 0.01717 0.08973 -2.03734 D28 -0.01223 0.00016 0.07744 0.01748 0.09503 0.08280 D29 2.02699 0.00000 0.07281 0.01727 0.09004 2.11703 D30 0.98243 -0.00002 0.06475 0.01694 0.08187 1.06431 D31 3.09728 0.00022 0.06983 0.01725 0.08717 -3.09874 D32 -1.14669 0.00006 0.06520 0.01703 0.08218 -1.06451 D33 0.00953 0.00001 -0.00084 -0.00011 -0.00093 0.00860 D34 -3.13835 0.00002 -0.00033 -0.00009 -0.00041 -3.13876 D35 -3.12779 -0.00003 -0.00089 -0.00043 -0.00130 -3.12909 D36 0.00752 -0.00002 -0.00039 -0.00040 -0.00079 0.00673 D37 -0.96948 0.00007 0.02341 0.01178 0.03527 -0.93421 D38 1.03113 0.00005 0.02324 0.00960 0.03281 1.06394 D39 1.13194 0.00007 0.02455 0.01184 0.03639 1.16832 D40 3.13255 0.00006 0.02439 0.00966 0.03393 -3.11671 D41 -3.14025 0.00004 0.02284 0.01144 0.03436 -3.10590 D42 -1.13964 0.00003 0.02267 0.00925 0.03190 -1.10775 D43 -0.57945 -0.00021 -0.08461 -0.01506 -0.09946 -0.67892 D44 1.57192 0.00016 -0.08529 -0.01562 -0.10087 1.47105 D45 -2.70692 0.00008 -0.08414 -0.01486 -0.09878 -2.80570 D46 0.99852 -0.00003 0.03611 0.00184 0.03751 1.03602 D47 -0.95711 0.00019 0.03640 0.00068 0.03699 -0.92012 Item Value Threshold Converged? Maximum Force 0.000895 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.175880 0.001800 NO RMS Displacement 0.042622 0.001200 NO Predicted change in Energy=-1.233971D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.759859 -1.130989 0.492695 2 6 0 -6.439359 -0.859672 0.842857 3 6 0 -5.790745 0.293463 0.361392 4 6 0 -6.492607 1.185782 -0.465059 5 6 0 -7.824066 0.898483 -0.817238 6 6 0 -8.453863 -0.251848 -0.348389 7 1 0 -3.703753 0.096534 -0.070543 8 1 0 -8.254071 -2.023313 0.873310 9 1 0 -5.902524 -1.545471 1.496113 10 6 0 -4.361455 0.512472 0.721005 11 6 0 -5.925674 2.483384 -0.973308 12 1 0 -8.370842 1.586259 -1.461980 13 1 0 -9.483368 -0.465503 -0.629334 14 1 0 -6.512171 3.341063 -0.575825 15 16 0 -3.972946 2.288991 0.870792 16 8 0 -4.555887 2.727800 -0.649090 17 1 0 -4.087484 -0.004888 1.659531 18 1 0 -5.916941 2.525295 -2.082467 19 8 0 -4.806957 2.848979 1.934773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392820 0.000000 3 C 2.433868 1.407916 0.000000 4 C 2.809030 2.428448 1.404231 0.000000 5 C 2.416362 2.786474 2.426852 1.406895 0.000000 6 C 1.400698 2.418005 2.809511 2.434526 1.392740 7 H 4.275050 3.038448 2.140300 3.019902 4.263526 8 H 1.088740 2.155962 3.420159 3.897728 3.402903 9 H 2.151357 1.088694 2.163738 3.413815 3.875155 10 C 3.781831 2.493053 1.490019 2.530198 3.808526 11 C 4.310115 3.839056 2.568148 1.504494 2.477935 12 H 3.402571 3.876272 3.413636 2.163793 1.089813 13 H 2.161551 3.404220 3.897824 3.420289 2.156166 14 H 4.764212 4.434426 3.269052 2.158215 2.783082 15 S 5.116633 3.999757 2.747002 3.057820 4.428779 16 O 5.143866 4.317791 2.910660 2.482453 3.749089 17 H 4.014467 2.632285 2.162238 3.422892 4.573019 18 H 4.836964 4.504270 3.312016 2.177544 2.807926 19 O 5.161333 4.196559 3.158169 3.371474 4.525587 6 7 8 9 10 6 C 0.000000 7 H 4.770966 0.000000 8 H 2.161147 5.107838 0.000000 9 H 3.403672 3.159934 2.479111 0.000000 10 C 4.298325 1.110011 4.648211 2.685296 0.000000 11 C 3.776739 3.383633 5.398310 4.725489 3.033475 12 H 2.150724 5.092848 4.300724 4.964941 4.689737 13 H 1.088328 5.833703 2.489153 4.301895 5.386450 14 H 4.090343 4.320820 5.823293 5.342547 3.782628 15 S 5.293476 2.401134 6.076513 4.337902 1.824663 16 O 4.915581 2.825669 6.210261 4.967511 2.612018 17 H 4.812276 1.775019 4.696023 2.386308 1.106143 18 H 4.141923 3.852910 5.906660 5.420109 3.785558 19 O 5.303572 3.579707 6.062057 4.550151 2.670387 11 12 13 14 15 11 C 0.000000 12 H 2.649997 0.000000 13 H 4.633728 2.478052 0.000000 14 H 1.112468 2.705415 4.829164 0.000000 15 S 2.692887 5.027639 6.340534 3.105997 0.000000 16 O 1.428696 4.064209 5.871767 2.051465 1.685946 17 H 4.062300 5.533781 5.879339 4.698011 2.428397 18 H 1.109985 2.699709 4.876051 1.813766 3.543542 19 O 3.137216 5.082683 6.279272 3.074573 1.463290 16 17 18 19 16 O 0.000000 17 H 3.607868 0.000000 18 H 1.986969 4.873529 0.000000 19 O 2.598859 2.956004 4.180317 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 2.912883 -0.881598 -0.154881 2 6 0 1.677557 -1.443496 0.158471 3 6 0 0.538989 -0.631248 0.320160 4 6 0 0.651289 0.757399 0.144339 5 6 0 1.905292 1.314635 -0.166012 6 6 0 3.029740 0.505565 -0.310049 7 1 0 -0.865143 -1.253245 1.810938 8 1 0 3.786758 -1.518461 -0.281785 9 1 0 1.590331 -2.521953 0.279203 10 6 0 -0.748414 -1.273817 0.707273 11 6 0 -0.510671 1.710324 0.217020 12 1 0 1.997525 2.392367 -0.298976 13 1 0 3.995440 0.947640 -0.547646 14 1 0 -0.660962 2.209016 -0.765988 15 16 0 -2.178131 -0.392430 -0.005790 16 8 0 -1.762751 1.130201 0.587056 17 1 0 -0.785382 -2.338159 0.408336 18 1 0 -0.365908 2.480748 1.002868 19 8 0 -2.060068 -0.438410 -1.463585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0892917 0.7531519 0.6299856 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 343.6169488315 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005589 -0.002659 0.000642 Ang= -0.71 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) = -0.778327872534E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533444 0.000114602 -0.000160827 2 6 0.000421182 -0.000221576 -0.000086345 3 6 0.001661348 -0.000815079 -0.000122378 4 6 -0.001102037 0.000181777 0.000047635 5 6 0.000269050 0.000700497 -0.000214708 6 6 -0.000139960 -0.000641944 0.000306645 7 1 -0.000275907 -0.000362945 0.000438134 8 1 0.000074302 -0.000089552 -0.000037617 9 1 -0.000034068 -0.000085231 0.000046482 10 6 -0.000825536 0.000555493 0.000190127 11 6 0.000810899 0.000408316 0.001004094 12 1 -0.000115560 -0.000007956 0.000040570 13 1 -0.000014469 0.000067356 0.000002845 14 1 0.000211981 0.000026019 -0.000157325 15 16 -0.000025256 0.000624020 0.000453424 16 8 -0.000507376 0.000177997 -0.000023334 17 1 -0.000185649 0.000146264 -0.000247250 18 1 -0.000045068 -0.000249756 -0.000456016 19 8 0.000355567 -0.000528301 -0.001024157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001661348 RMS 0.000468011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001149514 RMS 0.000255756 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 DE= -8.67D-05 DEPred=-1.23D-05 R= 7.03D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 4.0363D+00 9.5906D-01 Trust test= 7.03D+00 RLast= 3.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00413 0.01271 0.01961 0.02055 Eigenvalues --- 0.02122 0.02153 0.02211 0.02237 0.02350 Eigenvalues --- 0.02547 0.04144 0.05474 0.06558 0.07359 Eigenvalues --- 0.08558 0.10048 0.10558 0.12299 0.12714 Eigenvalues --- 0.13516 0.15659 0.16000 0.16001 0.16038 Eigenvalues --- 0.16869 0.18878 0.21057 0.22000 0.22730 Eigenvalues --- 0.23489 0.24255 0.24438 0.26377 0.32751 Eigenvalues --- 0.33662 0.33681 0.33688 0.34102 0.38812 Eigenvalues --- 0.39976 0.41400 0.44052 0.45823 0.48515 Eigenvalues --- 0.50526 0.54256 0.57297 0.68589 0.72232 Eigenvalues --- 0.85229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.33116883D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.77972 -2.78374 -1.93548 4.81122 -1.87173 Iteration 1 RMS(Cart)= 0.02851750 RMS(Int)= 0.00101352 Iteration 2 RMS(Cart)= 0.00052057 RMS(Int)= 0.00091924 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00091924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00044 -0.00026 0.00046 -0.00003 2.63202 R2 2.64694 -0.00007 0.00011 0.00013 -0.00007 2.64686 R3 2.05742 0.00003 0.00015 0.00007 0.00022 2.05764 R4 2.66058 0.00022 0.00131 0.00021 0.00161 2.66218 R5 2.05733 0.00006 0.00013 0.00008 0.00021 2.05754 R6 2.65361 0.00061 -0.00004 0.00108 0.00149 2.65511 R7 2.81573 -0.00084 0.00057 -0.00030 -0.00068 2.81505 R8 2.65865 -0.00002 -0.00004 0.00003 0.00023 2.65888 R9 2.84308 0.00041 0.00214 -0.00020 0.00300 2.84608 R10 2.63190 0.00061 0.00023 0.00048 0.00063 2.63253 R11 2.05945 0.00003 -0.00010 0.00011 0.00002 2.05946 R12 2.05664 0.00000 -0.00002 0.00007 0.00006 2.05670 R13 2.09762 -0.00034 -0.00368 0.00063 -0.00306 2.09456 R14 3.44811 0.00021 0.00066 -0.00035 -0.00063 3.44749 R15 2.09031 -0.00032 -0.00048 0.00106 0.00059 2.09089 R16 2.10226 -0.00015 -0.00151 0.00053 -0.00098 2.10128 R17 2.69985 -0.00052 -0.00353 0.00145 -0.00110 2.69874 R18 2.09757 0.00045 0.00185 -0.00026 0.00159 2.09915 R19 3.18598 -0.00025 0.00656 -0.00395 0.00257 3.18855 R20 2.76522 -0.00115 -0.00179 0.00071 -0.00107 2.76414 A1 2.09260 0.00008 0.00070 -0.00019 0.00035 2.09295 A2 2.09685 -0.00011 0.00017 -0.00034 -0.00009 2.09677 A3 2.09373 0.00003 -0.00087 0.00052 -0.00026 2.09347 A4 2.10638 -0.00006 0.00005 0.00026 0.00056 2.10694 A5 2.08937 -0.00005 0.00010 -0.00047 -0.00050 2.08887 A6 2.08744 0.00011 -0.00015 0.00021 -0.00006 2.08737 A7 2.08456 -0.00008 -0.00163 0.00003 -0.00148 2.08308 A8 2.07118 0.00018 -0.00170 -0.00138 -0.00417 2.06702 A9 2.12715 -0.00009 0.00323 0.00134 0.00577 2.13292 A10 2.08355 0.00013 0.00239 -0.00056 0.00101 2.08457 A11 2.16342 -0.00035 -0.00437 0.00076 -0.00034 2.16308 A12 2.03553 0.00022 0.00205 -0.00013 -0.00034 2.03519 A13 2.10872 -0.00014 -0.00145 0.00056 -0.00034 2.10838 A14 2.08752 0.00017 0.00077 -0.00008 0.00042 2.08794 A15 2.08694 -0.00003 0.00068 -0.00049 -0.00008 2.08686 A16 2.09035 0.00008 0.00018 -0.00009 0.00007 2.09042 A17 2.09495 0.00002 -0.00072 0.00049 -0.00022 2.09473 A18 2.09787 -0.00009 0.00054 -0.00039 0.00016 2.09802 A19 1.91898 -0.00017 -0.00092 0.00073 -0.00034 1.91863 A20 1.94675 0.00034 0.01200 0.00078 0.01279 1.95954 A21 1.95370 -0.00026 -0.00664 -0.00060 -0.00719 1.94651 A22 1.87256 0.00004 0.00036 0.00186 0.00244 1.87501 A23 1.85774 -0.00007 -0.00331 0.00028 -0.00304 1.85471 A24 1.91027 0.00011 -0.00189 -0.00297 -0.00512 1.90515 A25 1.92366 0.00020 0.00426 0.00030 0.00363 1.92728 A26 2.01770 0.00038 -0.00184 -0.00059 0.00264 2.02034 A27 1.95314 -0.00040 -0.00617 0.00082 -0.00680 1.94635 A28 1.86762 -0.00023 0.00182 0.00030 0.00053 1.86815 A29 1.90929 0.00006 -0.00114 0.00012 -0.00073 1.90857 A30 1.78520 -0.00003 0.00323 -0.00102 0.00056 1.78576 A31 1.67678 0.00010 0.00484 0.00419 0.01063 1.68740 A32 1.88696 -0.00031 -0.00204 -0.00251 -0.00428 1.88268 A33 1.93780 -0.00024 -0.00484 0.00155 -0.00375 1.93405 A34 2.08468 -0.00022 -0.00740 -0.00018 -0.00331 2.08137 D1 0.00158 -0.00005 -0.00340 0.00096 -0.00238 -0.00080 D2 -3.14071 -0.00008 -0.00485 0.00043 -0.00438 3.13810 D3 -3.13736 -0.00004 -0.00381 0.00107 -0.00270 -3.14006 D4 0.00354 -0.00007 -0.00526 0.00054 -0.00471 -0.00116 D5 -0.01365 0.00004 0.00789 0.00016 0.00807 -0.00558 D6 3.13371 0.00005 0.00739 -0.00042 0.00693 3.14064 D7 3.12529 0.00003 0.00830 0.00004 0.00840 3.13369 D8 -0.01054 0.00004 0.00779 -0.00053 0.00726 -0.00328 D9 0.01554 -0.00001 -0.00796 -0.00115 -0.00922 0.00632 D10 -3.10051 -0.00019 -0.01488 -0.00056 -0.01533 -3.11584 D11 -3.12536 0.00002 -0.00651 -0.00062 -0.00722 -3.13258 D12 0.04177 -0.00016 -0.01342 -0.00003 -0.01333 0.02844 D13 -0.02041 0.00007 0.01465 0.00024 0.01496 -0.00545 D14 3.08020 0.00010 0.02400 0.00234 0.02665 3.10685 D15 3.09479 0.00026 0.02138 -0.00041 0.02116 3.11595 D16 -0.08778 0.00030 0.03073 0.00169 0.03285 -0.05494 D17 1.62688 -0.00040 -0.04813 -0.01275 -0.06072 1.56616 D18 -2.58121 -0.00024 -0.04078 -0.00946 -0.04969 -2.63090 D19 -0.43411 -0.00003 -0.03921 -0.01320 -0.05227 -0.48637 D20 -1.48852 -0.00059 -0.05496 -0.01213 -0.06690 -1.55542 D21 0.58658 -0.00043 -0.04760 -0.00883 -0.05587 0.53071 D22 2.73368 -0.00022 -0.04604 -0.01257 -0.05844 2.67524 D23 0.00853 -0.00007 -0.01026 0.00087 -0.00941 -0.00088 D24 -3.13696 -0.00005 -0.00892 0.00044 -0.00846 3.13776 D25 -3.09504 -0.00009 -0.01898 -0.00110 -0.02025 -3.11529 D26 0.04265 -0.00007 -0.01763 -0.00153 -0.01931 0.02335 D27 -2.03734 -0.00006 -0.00109 0.00390 0.00205 -2.03529 D28 0.08280 0.00007 0.00342 0.00411 0.00755 0.09036 D29 2.11703 0.00000 0.00168 0.00298 0.00509 2.12212 D30 1.06431 -0.00003 0.00810 0.00594 0.01346 1.07777 D31 -3.09874 0.00010 0.01261 0.00615 0.01897 -3.07977 D32 -1.06451 0.00003 0.01087 0.00502 0.01651 -1.04801 D33 0.00860 0.00002 -0.00103 -0.00107 -0.00217 0.00643 D34 -3.13876 0.00001 -0.00052 -0.00050 -0.00103 -3.13979 D35 -3.12909 0.00000 -0.00237 -0.00064 -0.00311 -3.13221 D36 0.00673 0.00000 -0.00187 -0.00007 -0.00197 0.00476 D37 -0.93421 0.00010 0.03210 0.00762 0.03956 -0.89465 D38 1.06394 -0.00020 0.02828 0.01034 0.03867 1.10260 D39 1.16832 0.00011 0.03822 0.01017 0.04844 1.21677 D40 -3.11671 -0.00018 0.03439 0.01290 0.04755 -3.06916 D41 -3.10590 0.00011 0.03359 0.00998 0.04358 -3.06232 D42 -1.10775 -0.00019 0.02976 0.01271 0.04268 -1.06506 D43 -0.67892 -0.00015 -0.01073 -0.00242 -0.01417 -0.69309 D44 1.47105 0.00019 -0.00518 -0.00221 -0.00724 1.46381 D45 -2.80570 0.00016 -0.00440 -0.00240 -0.00760 -2.81330 D46 1.03602 -0.00014 -0.00820 -0.00236 -0.00930 1.02672 D47 -0.92012 0.00022 -0.00685 -0.00192 -0.00840 -0.92852 Item Value Threshold Converged? Maximum Force 0.001150 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.108001 0.001800 NO RMS Displacement 0.028508 0.001200 NO Predicted change in Energy=-8.293235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.754658 -1.144295 0.473067 2 6 0 -6.434887 -0.871767 0.824968 3 6 0 -5.792736 0.293667 0.362334 4 6 0 -6.499397 1.190498 -0.456453 5 6 0 -7.832486 0.905440 -0.804749 6 6 0 -8.456751 -0.253408 -0.348656 7 1 0 -3.700357 0.061240 -0.013391 8 1 0 -8.242209 -2.047238 0.837207 9 1 0 -5.893741 -1.565279 1.466604 10 6 0 -4.370001 0.518003 0.742572 11 6 0 -5.929568 2.485608 -0.972467 12 1 0 -8.384720 1.600672 -1.436732 13 1 0 -9.487816 -0.465172 -0.625393 14 1 0 -6.501708 3.349423 -0.568845 15 16 0 -3.952287 2.291056 0.842508 16 8 0 -4.552598 2.719994 -0.674938 17 1 0 -4.125973 0.032590 1.706450 18 1 0 -5.941712 2.522438 -2.082615 19 8 0 -4.760970 2.883351 1.907766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392803 0.000000 3 C 2.434982 1.408767 0.000000 4 C 2.809083 2.428814 1.405022 0.000000 5 C 2.416669 2.787064 2.428360 1.407017 0.000000 6 C 1.400658 2.418201 2.811009 2.434691 1.393074 7 H 4.257618 3.008489 2.138514 3.050599 4.291086 8 H 1.088857 2.155991 3.421295 3.897933 3.403263 9 H 2.151129 1.088805 2.164555 3.414568 3.875853 10 C 3.780446 2.490382 1.489658 2.534607 3.812232 11 C 4.312392 3.841626 2.570024 1.506083 2.479145 12 H 3.402816 3.876866 3.415155 2.164171 1.089822 13 H 2.161403 3.404298 3.899367 3.420590 2.156586 14 H 4.780059 4.445855 3.272213 2.161850 2.792790 15 S 5.137718 4.020827 2.758147 3.063705 4.437266 16 O 5.148188 4.323595 2.915637 2.485381 3.750617 17 H 4.009195 2.631721 2.157060 3.413508 4.561385 18 H 4.823195 4.496430 3.311704 2.174736 2.796900 19 O 5.219432 4.251513 3.187376 3.387833 4.550175 6 7 8 9 10 6 C 0.000000 7 H 4.778566 0.000000 8 H 2.161047 5.079136 0.000000 9 H 3.403703 3.105944 2.478655 0.000000 10 C 4.299695 1.108394 4.645795 2.680685 0.000000 11 C 3.778625 3.430272 5.400919 4.728641 3.040571 12 H 2.150979 5.132154 4.300972 4.965641 4.694625 13 H 1.088358 5.843488 2.488709 4.301636 5.387949 14 H 4.105005 4.355255 5.842112 5.354155 3.779011 15 S 5.308800 2.401689 6.101168 4.362345 1.824332 16 O 4.918332 2.869309 6.215007 4.974780 2.625155 17 H 4.802176 1.771955 4.693044 2.394935 1.106453 18 H 4.127633 3.919548 5.890635 5.413750 3.803907 19 O 5.346915 3.574921 6.129913 4.611736 2.665597 11 12 13 14 15 11 C 0.000000 12 H 2.650741 0.000000 13 H 4.635590 2.478468 0.000000 14 H 1.111950 2.712396 4.844706 0.000000 15 S 2.691026 5.031702 6.355596 3.100259 0.000000 16 O 1.428113 4.064280 5.874021 2.050968 1.687306 17 H 4.055472 5.520453 5.868102 4.671453 2.424300 18 H 1.110825 2.689815 4.860469 1.813560 3.545093 19 O 3.133618 5.095341 6.322388 3.062841 1.462722 16 17 18 19 16 O 0.000000 17 H 3.615959 0.000000 18 H 1.987516 4.883980 0.000000 19 O 2.596241 2.927557 4.177026 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 2.927571 -0.874158 -0.144755 2 6 0 1.692811 -1.442712 0.158585 3 6 0 0.546061 -0.637481 0.304168 4 6 0 0.654492 0.752821 0.132735 5 6 0 1.906702 1.316099 -0.174488 6 6 0 3.036685 0.512548 -0.309018 7 1 0 -0.849527 -1.340807 1.763932 8 1 0 3.807519 -1.505666 -0.256554 9 1 0 1.611690 -2.521427 0.282232 10 6 0 -0.741759 -1.295321 0.661727 11 6 0 -0.509622 1.704256 0.221588 12 1 0 1.993709 2.393746 -0.311674 13 1 0 4.000905 0.958672 -0.545193 14 1 0 -0.675469 2.206929 -0.756291 15 16 0 -2.185061 -0.390756 0.008408 16 8 0 -1.755735 1.125576 0.611250 17 1 0 -0.776390 -2.341603 0.303492 18 1 0 -0.348937 2.472391 1.007768 19 8 0 -2.104286 -0.411382 -1.451937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1000635 0.7478673 0.6253653 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 343.3426379416 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004600 -0.001779 -0.000213 Ang= -0.57 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) = -0.779263159716E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000433336 0.000090391 -0.000223743 2 6 0.000448276 0.000332964 -0.000102770 3 6 0.000169805 -0.000127656 -0.000290609 4 6 0.000253176 0.000310489 0.000160961 5 6 0.000481253 0.000362296 -0.000015415 6 6 0.000015302 -0.000353412 0.000216290 7 1 0.000199672 -0.000396055 -0.000257459 8 1 0.000076481 -0.000004761 0.000027265 9 1 -0.000045704 -0.000034296 -0.000021002 10 6 -0.000713425 0.000498031 -0.000021349 11 6 0.000004546 -0.000197713 0.000789489 12 1 -0.000055099 -0.000039228 0.000017130 13 1 0.000020905 0.000085047 -0.000040337 14 1 0.000025706 -0.000060261 0.000037866 15 16 -0.000233398 0.000567393 -0.000470204 16 8 -0.000316277 -0.000928906 0.000731950 17 1 0.000025748 0.000094331 0.000127143 18 1 0.000108104 -0.000036988 -0.000215488 19 8 -0.000031736 -0.000161666 -0.000449718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928906 RMS 0.000311849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001104358 RMS 0.000209653 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -9.35D-05 DEPred=-8.29D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 4.0363D+00 5.8092D-01 Trust test= 1.13D+00 RLast= 1.94D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00339 0.00923 0.01933 0.02050 Eigenvalues --- 0.02122 0.02151 0.02195 0.02224 0.02350 Eigenvalues --- 0.02548 0.04054 0.05203 0.05750 0.07234 Eigenvalues --- 0.08558 0.09792 0.10377 0.11921 0.12604 Eigenvalues --- 0.13521 0.15703 0.16001 0.16001 0.16043 Eigenvalues --- 0.16615 0.18255 0.21125 0.21999 0.22684 Eigenvalues --- 0.23317 0.24172 0.24604 0.25622 0.32680 Eigenvalues --- 0.33648 0.33663 0.33685 0.33837 0.37192 Eigenvalues --- 0.39900 0.41458 0.44079 0.45928 0.48510 Eigenvalues --- 0.50377 0.53711 0.56982 0.66397 0.73515 Eigenvalues --- 0.81760 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-9.19921510D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.40103 2.28930 -2.86095 -0.04039 1.21102 Iteration 1 RMS(Cart)= 0.01717497 RMS(Int)= 0.00074807 Iteration 2 RMS(Cart)= 0.00021929 RMS(Int)= 0.00072777 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00072777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63202 0.00025 -0.00086 0.00107 0.00003 2.63205 R2 2.64686 -0.00025 0.00046 0.00011 0.00033 2.64719 R3 2.05764 -0.00002 -0.00013 0.00020 0.00006 2.05770 R4 2.66218 -0.00031 0.00108 -0.00031 0.00082 2.66300 R5 2.05754 -0.00001 0.00009 0.00005 0.00014 2.05768 R6 2.65511 -0.00050 -0.00162 0.00106 -0.00024 2.65487 R7 2.81505 -0.00048 0.00187 -0.00093 0.00011 2.81515 R8 2.65888 -0.00037 0.00045 -0.00049 0.00014 2.65902 R9 2.84608 -0.00088 0.00066 -0.00057 0.00100 2.84708 R10 2.63253 0.00013 -0.00080 0.00101 0.00016 2.63269 R11 2.05946 -0.00001 0.00004 0.00007 0.00011 2.05958 R12 2.05670 -0.00003 -0.00017 0.00019 0.00002 2.05672 R13 2.09456 0.00046 -0.00205 0.00104 -0.00101 2.09355 R14 3.44749 -0.00014 0.00050 0.00051 0.00021 3.44770 R15 2.09089 0.00008 -0.00184 0.00223 0.00039 2.09128 R16 2.10128 -0.00005 -0.00111 0.00071 -0.00041 2.10087 R17 2.69874 -0.00067 -0.00333 0.00087 -0.00160 2.69715 R18 2.09915 0.00021 0.00041 0.00003 0.00043 2.09959 R19 3.18855 -0.00110 0.00678 -0.00373 0.00302 3.19157 R20 2.76414 -0.00038 -0.00093 0.00055 -0.00038 2.76376 A1 2.09295 -0.00008 0.00037 -0.00013 0.00012 2.09306 A2 2.09677 -0.00004 0.00069 -0.00071 0.00005 2.09681 A3 2.09347 0.00012 -0.00106 0.00083 -0.00016 2.09331 A4 2.10694 0.00000 -0.00014 0.00021 0.00023 2.10717 A5 2.08887 -0.00006 0.00050 -0.00056 -0.00013 2.08874 A6 2.08737 0.00006 -0.00037 0.00035 -0.00010 2.08727 A7 2.08308 0.00002 -0.00079 -0.00017 -0.00080 2.08228 A8 2.06702 0.00008 -0.00024 -0.00069 -0.00163 2.06539 A9 2.13292 -0.00010 0.00082 0.00085 0.00245 2.13537 A10 2.08457 0.00015 0.00150 0.00006 0.00092 2.08548 A11 2.16308 0.00004 -0.00314 -0.00022 -0.00078 2.16230 A12 2.03519 -0.00019 0.00144 0.00014 -0.00012 2.03507 A13 2.10838 -0.00001 -0.00098 0.00020 -0.00036 2.10803 A14 2.08794 0.00007 0.00004 0.00034 0.00017 2.08812 A15 2.08686 -0.00007 0.00094 -0.00055 0.00018 2.08704 A16 2.09042 -0.00008 0.00009 -0.00018 -0.00009 2.09034 A17 2.09473 0.00014 -0.00101 0.00093 -0.00009 2.09464 A18 2.09802 -0.00005 0.00092 -0.00074 0.00017 2.09820 A19 1.91863 -0.00006 -0.00050 -0.00042 -0.00096 1.91768 A20 1.95954 0.00000 0.00390 0.00292 0.00648 1.96602 A21 1.94651 0.00001 -0.00249 -0.00042 -0.00278 1.94373 A22 1.87501 0.00010 -0.00249 0.00139 -0.00083 1.87418 A23 1.85471 -0.00001 -0.00035 -0.00086 -0.00126 1.85344 A24 1.90515 -0.00004 0.00182 -0.00277 -0.00103 1.90412 A25 1.92728 0.00007 0.00183 -0.00018 0.00089 1.92818 A26 2.02034 0.00002 -0.00438 -0.00184 -0.00218 2.01816 A27 1.94635 -0.00009 -0.00145 0.00133 -0.00128 1.94506 A28 1.86815 -0.00001 0.00378 0.00068 0.00328 1.87143 A29 1.90857 0.00006 -0.00068 0.00036 -0.00009 1.90848 A30 1.78576 -0.00006 0.00117 -0.00029 -0.00053 1.78523 A31 1.68740 -0.00016 -0.00121 0.00084 0.00059 1.68799 A32 1.88268 -0.00001 0.00075 -0.00170 -0.00071 1.88197 A33 1.93405 -0.00018 -0.00131 -0.00114 -0.00276 1.93130 A34 2.08137 0.00016 -0.00785 -0.00262 -0.00698 2.07439 D1 -0.00080 -0.00001 -0.00159 0.00070 -0.00085 -0.00165 D2 3.13810 0.00000 -0.00173 0.00044 -0.00128 3.13682 D3 -3.14006 -0.00001 -0.00175 0.00059 -0.00113 -3.14119 D4 -0.00116 0.00000 -0.00189 0.00034 -0.00156 -0.00272 D5 -0.00558 0.00000 0.00290 -0.00034 0.00259 -0.00299 D6 3.14064 0.00000 0.00308 -0.00079 0.00227 -3.14027 D7 3.13369 0.00000 0.00306 -0.00023 0.00287 3.13656 D8 -0.00328 0.00000 0.00324 -0.00068 0.00255 -0.00073 D9 0.00632 0.00003 -0.00292 0.00009 -0.00293 0.00339 D10 -3.11584 -0.00003 -0.00482 0.00035 -0.00443 -3.12027 D11 -3.13258 0.00001 -0.00278 0.00035 -0.00250 -3.13508 D12 0.02844 -0.00004 -0.00468 0.00061 -0.00399 0.02445 D13 -0.00545 -0.00003 0.00606 -0.00122 0.00493 -0.00051 D14 3.10685 -0.00002 0.00698 -0.00170 0.00556 3.11241 D15 3.11595 0.00003 0.00769 -0.00151 0.00644 3.12239 D16 -0.05494 0.00004 0.00861 -0.00199 0.00707 -0.04787 D17 1.56616 -0.00016 -0.01447 -0.01524 -0.02950 1.53665 D18 -2.63090 -0.00007 -0.01557 -0.01187 -0.02698 -2.65788 D19 -0.48637 -0.00011 -0.01207 -0.01365 -0.02563 -0.51201 D20 -1.55542 -0.00021 -0.01621 -0.01495 -0.03100 -1.58642 D21 0.53071 -0.00013 -0.01732 -0.01159 -0.02848 0.50223 D22 2.67524 -0.00017 -0.01382 -0.01337 -0.02713 2.64810 D23 -0.00088 0.00001 -0.00479 0.00159 -0.00324 -0.00413 D24 3.13776 0.00000 -0.00378 0.00083 -0.00296 3.13479 D25 -3.11529 0.00000 -0.00571 0.00204 -0.00381 -3.11911 D26 0.02335 -0.00001 -0.00471 0.00128 -0.00353 0.01981 D27 -2.03529 -0.00004 0.00598 0.01838 0.02383 -2.01146 D28 0.09036 0.00001 0.00935 0.01779 0.02730 0.11766 D29 2.12212 -0.00011 0.00664 0.01714 0.02419 2.14631 D30 1.07777 -0.00002 0.00694 0.01792 0.02445 1.10223 D31 -3.07977 0.00003 0.01031 0.01733 0.02793 -3.05184 D32 -1.04801 -0.00009 0.00760 0.01667 0.02482 -1.02319 D33 0.00643 0.00000 0.00032 -0.00081 -0.00054 0.00590 D34 -3.13979 0.00000 0.00013 -0.00036 -0.00022 -3.14001 D35 -3.13221 0.00001 -0.00068 -0.00005 -0.00082 -3.13303 D36 0.00476 0.00001 -0.00087 0.00040 -0.00051 0.00425 D37 -0.89465 0.00008 0.00972 0.00872 0.01837 -0.87629 D38 1.10260 -0.00018 0.00802 0.00736 0.01542 1.11802 D39 1.21677 0.00008 0.00965 0.01092 0.02061 1.23737 D40 -3.06916 -0.00019 0.00795 0.00956 0.01766 -3.05151 D41 -3.06232 0.00010 0.00886 0.00925 0.01817 -3.04415 D42 -1.06506 -0.00017 0.00716 0.00788 0.01522 -1.04985 D43 -0.69309 -0.00025 -0.01445 -0.01894 -0.03417 -0.72726 D44 1.46381 -0.00016 -0.01223 -0.01990 -0.03194 1.43187 D45 -2.81330 -0.00012 -0.01107 -0.01937 -0.03101 -2.84431 D46 1.02672 0.00010 0.00456 0.00579 0.01126 1.03798 D47 -0.92852 0.00024 0.00461 0.00761 0.01254 -0.91598 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.055212 0.001800 NO RMS Displacement 0.017164 0.001200 NO Predicted change in Energy=-2.496856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.752783 -1.150658 0.463783 2 6 0 -6.434275 -0.876356 0.819087 3 6 0 -5.794460 0.293947 0.364254 4 6 0 -6.502096 1.191229 -0.452978 5 6 0 -7.834767 0.905952 -0.802991 6 6 0 -8.456933 -0.256454 -0.352861 7 1 0 -3.700585 0.042855 0.015825 8 1 0 -8.237891 -2.057700 0.821033 9 1 0 -5.892169 -1.572002 1.457720 10 6 0 -4.374594 0.520622 0.753933 11 6 0 -5.932517 2.488033 -0.966555 12 1 0 -8.388081 1.603463 -1.431611 13 1 0 -9.487691 -0.468729 -0.630396 14 1 0 -6.488985 3.352126 -0.542717 15 16 0 -3.939335 2.291019 0.823537 16 8 0 -4.547659 2.703859 -0.696958 17 1 0 -4.144725 0.052592 1.730049 18 1 0 -5.967674 2.536000 -2.076016 19 8 0 -4.737353 2.907023 1.883098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392819 0.000000 3 C 2.435532 1.409200 0.000000 4 C 2.808755 2.428510 1.404896 0.000000 5 C 2.416833 2.787317 2.428964 1.407091 0.000000 6 C 1.400834 2.418447 2.811754 2.434584 1.393160 7 H 4.247993 2.993867 2.137467 3.063821 4.301960 8 H 1.088890 2.156063 3.421877 3.897644 3.403409 9 H 2.151122 1.088877 2.164943 3.414414 3.876178 10 C 3.780148 2.489594 1.489715 2.536259 3.813828 11 C 4.312691 3.841796 2.569850 1.506612 2.479574 12 H 3.403132 3.877178 3.415675 2.164394 1.089882 13 H 2.161519 3.404484 3.900123 3.420631 2.156779 14 H 4.783857 4.442698 3.264571 2.162799 2.804040 15 S 5.149461 4.031999 2.764187 3.067046 4.442792 16 O 5.145623 4.321534 2.913480 2.483425 3.748172 17 H 4.008655 2.633407 2.155289 3.408708 4.556415 18 H 4.819610 4.499279 3.318392 2.174458 2.786339 19 O 5.250909 4.280844 3.201957 3.393452 4.562163 6 7 8 9 10 6 C 0.000000 7 H 4.779996 0.000000 8 H 2.161132 5.064369 0.000000 9 H 3.403951 3.080562 2.478646 0.000000 10 C 4.300504 1.107860 4.645138 2.679071 0.000000 11 C 3.779088 3.453330 5.401287 4.728913 3.042681 12 H 2.151217 5.148125 4.301288 4.966024 4.696512 13 H 1.088370 5.845504 2.488670 4.301770 5.388779 14 H 4.114695 4.363304 5.846768 5.348361 3.764221 15 S 5.318104 2.400758 6.114650 4.374777 1.824445 16 O 4.915718 2.882107 6.212451 4.973262 2.627082 17 H 4.798871 1.770852 4.694001 2.401464 1.106658 18 H 4.118674 3.966266 5.886328 5.419287 3.822075 19 O 5.370510 3.572822 6.166865 4.645020 2.664867 11 12 13 14 15 11 C 0.000000 12 H 2.651139 0.000000 13 H 4.636238 2.478925 0.000000 14 H 1.111734 2.730297 4.857866 0.000000 15 S 2.686265 5.034856 6.365092 3.081122 0.000000 16 O 1.427268 4.061949 5.871428 2.052507 1.688906 17 H 4.049598 5.514287 5.864364 4.641976 2.423737 18 H 1.111054 2.672687 4.848581 1.813514 3.547053 19 O 3.118412 5.100429 6.346579 3.025047 1.462520 16 17 18 19 16 O 0.000000 17 H 3.616896 0.000000 18 H 1.986559 4.896589 0.000000 19 O 2.594985 2.919316 4.162443 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 2.935370 -0.869740 -0.140560 2 6 0 1.700490 -1.442734 0.153879 3 6 0 0.549561 -0.641510 0.292617 4 6 0 0.655943 0.749489 0.126674 5 6 0 1.907701 1.317464 -0.174009 6 6 0 3.040921 0.517545 -0.303767 7 1 0 -0.840822 -1.385505 1.735555 8 1 0 3.818420 -1.498058 -0.246017 9 1 0 1.622212 -2.521963 0.275490 10 6 0 -0.738364 -1.307181 0.635227 11 6 0 -0.511306 1.697890 0.215824 12 1 0 1.991835 2.395608 -0.309545 13 1 0 4.004914 0.966722 -0.535081 14 1 0 -0.691756 2.185961 -0.766610 15 16 0 -2.189316 -0.390318 0.016599 16 8 0 -1.747096 1.118518 0.633250 17 1 0 -0.772423 -2.343156 0.247555 18 1 0 -0.342797 2.477881 0.988908 19 8 0 -2.128207 -0.388488 -1.444642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1092029 0.7451848 0.6232490 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 343.2678350367 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003181 -0.001006 -0.000094 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779516851566E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379804 0.000176671 -0.000303900 2 6 0.000456600 0.000489129 -0.000140872 3 6 -0.000209709 -0.000076885 -0.000176428 4 6 0.000379318 0.000563763 0.000111118 5 6 0.000513671 0.000163964 0.000053250 6 6 0.000131299 -0.000306160 0.000250602 7 1 0.000395198 -0.000488100 -0.000511092 8 1 0.000081798 0.000036177 0.000053399 9 1 -0.000068760 0.000000194 -0.000056481 10 6 -0.000594414 0.000469037 0.000072789 11 6 -0.000432821 -0.000484487 0.000438285 12 1 -0.000013681 -0.000082803 0.000029578 13 1 0.000047091 0.000088963 -0.000050412 14 1 -0.000044936 -0.000051698 0.000102039 15 16 -0.000250171 0.000162619 -0.000948562 16 8 0.000052951 -0.000908303 0.001212854 17 1 0.000050643 0.000156898 0.000232903 18 1 0.000100314 0.000043676 -0.000176528 19 8 -0.000214589 0.000047345 -0.000192542 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212854 RMS 0.000354378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333192 RMS 0.000240027 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -2.54D-05 DEPred=-2.50D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 4.0363D+00 3.5994D-01 Trust test= 1.02D+00 RLast= 1.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00295 0.00979 0.01936 0.02050 Eigenvalues --- 0.02122 0.02151 0.02196 0.02224 0.02350 Eigenvalues --- 0.02545 0.04013 0.05119 0.05781 0.07212 Eigenvalues --- 0.08558 0.09782 0.10396 0.11892 0.12587 Eigenvalues --- 0.13561 0.15738 0.16000 0.16001 0.16040 Eigenvalues --- 0.16627 0.18364 0.21153 0.22000 0.22681 Eigenvalues --- 0.23276 0.24233 0.24596 0.25508 0.32595 Eigenvalues --- 0.33636 0.33663 0.33685 0.33796 0.37429 Eigenvalues --- 0.39972 0.41465 0.44122 0.45737 0.48507 Eigenvalues --- 0.50811 0.53905 0.56711 0.66859 0.73789 Eigenvalues --- 0.81405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-8.94079999D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35694 -0.76481 1.66935 -2.45262 1.19114 Iteration 1 RMS(Cart)= 0.02657191 RMS(Int)= 0.00048009 Iteration 2 RMS(Cart)= 0.00057268 RMS(Int)= 0.00014475 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00010 -0.00081 0.00083 0.00001 2.63205 R2 2.64719 -0.00043 0.00023 -0.00011 0.00013 2.64733 R3 2.05770 -0.00005 -0.00014 0.00012 -0.00003 2.05768 R4 2.66300 -0.00055 0.00089 -0.00042 0.00044 2.66344 R5 2.05768 -0.00007 0.00005 -0.00002 0.00004 2.05772 R6 2.65487 -0.00051 -0.00159 0.00088 -0.00075 2.65411 R7 2.81515 -0.00035 0.00167 -0.00057 0.00083 2.81599 R8 2.65902 -0.00048 0.00036 -0.00042 -0.00005 2.65897 R9 2.84708 -0.00111 0.00065 -0.00079 0.00010 2.84719 R10 2.63269 -0.00005 -0.00085 0.00075 -0.00007 2.63262 R11 2.05958 -0.00006 0.00002 0.00001 0.00003 2.05961 R12 2.05672 -0.00005 -0.00015 0.00012 -0.00003 2.05669 R13 2.09355 0.00079 -0.00090 0.00127 0.00037 2.09392 R14 3.44770 -0.00035 -0.00092 0.00015 -0.00099 3.44671 R15 2.09128 0.00015 -0.00097 0.00166 0.00069 2.09197 R16 2.10087 0.00002 -0.00056 0.00053 -0.00003 2.10084 R17 2.69715 -0.00031 -0.00262 0.00078 -0.00156 2.69559 R18 2.09959 0.00017 -0.00001 0.00010 0.00009 2.09967 R19 3.19157 -0.00133 0.00603 -0.00355 0.00254 3.19411 R20 2.76376 0.00000 -0.00013 0.00068 0.00055 2.76431 A1 2.09306 -0.00008 0.00011 -0.00011 -0.00002 2.09305 A2 2.09681 -0.00005 0.00060 -0.00066 -0.00004 2.09677 A3 2.09331 0.00013 -0.00071 0.00076 0.00006 2.09337 A4 2.10717 0.00002 0.00022 0.00026 0.00042 2.10759 A5 2.08874 -0.00007 0.00017 -0.00053 -0.00033 2.08841 A6 2.08727 0.00004 -0.00040 0.00028 -0.00009 2.08719 A7 2.08228 0.00005 -0.00080 -0.00018 -0.00085 2.08142 A8 2.06539 -0.00004 -0.00187 -0.00081 -0.00245 2.06294 A9 2.13537 0.00000 0.00254 0.00099 0.00327 2.13864 A10 2.08548 0.00005 0.00098 -0.00002 0.00085 2.08634 A11 2.16230 0.00014 -0.00125 -0.00004 -0.00104 2.16126 A12 2.03507 -0.00019 0.00010 0.00006 0.00011 2.03518 A13 2.10803 0.00005 -0.00038 0.00024 -0.00013 2.10790 A14 2.08812 0.00004 -0.00024 0.00031 0.00006 2.08818 A15 2.08704 -0.00009 0.00062 -0.00055 0.00006 2.08710 A16 2.09034 -0.00009 -0.00011 -0.00019 -0.00027 2.09006 A17 2.09464 0.00015 -0.00065 0.00085 0.00019 2.09483 A18 2.09820 -0.00006 0.00076 -0.00066 0.00008 2.09828 A19 1.91768 -0.00002 -0.00169 -0.00033 -0.00192 1.91576 A20 1.96602 -0.00017 0.00558 0.00247 0.00740 1.97343 A21 1.94373 0.00012 -0.00221 -0.00054 -0.00255 1.94118 A22 1.87418 0.00015 -0.00237 0.00109 -0.00111 1.87307 A23 1.85344 0.00001 0.00000 -0.00038 -0.00047 1.85298 A24 1.90412 -0.00008 0.00043 -0.00243 -0.00179 1.90234 A25 1.92818 0.00001 -0.00015 -0.00027 -0.00052 1.92766 A26 2.01816 -0.00018 -0.00526 -0.00214 -0.00681 2.01135 A27 1.94506 0.00007 0.00073 0.00160 0.00214 1.94720 A28 1.87143 0.00007 0.00548 0.00075 0.00610 1.87753 A29 1.90848 0.00004 -0.00032 0.00035 0.00006 1.90853 A30 1.78523 0.00000 -0.00014 -0.00022 -0.00063 1.78460 A31 1.68799 -0.00007 -0.00085 0.00125 0.00013 1.68812 A32 1.88197 0.00007 0.00100 -0.00148 -0.00043 1.88154 A33 1.93130 -0.00023 -0.00255 -0.00146 -0.00399 1.92731 A34 2.07439 0.00026 -0.00980 -0.00195 -0.01114 2.06325 D1 -0.00165 0.00000 -0.00035 0.00074 0.00040 -0.00125 D2 3.13682 0.00003 -0.00006 0.00056 0.00050 3.13732 D3 -3.14119 0.00000 -0.00066 0.00075 0.00010 -3.14109 D4 -0.00272 0.00003 -0.00038 0.00057 0.00020 -0.00253 D5 -0.00299 -0.00002 0.00090 -0.00044 0.00046 -0.00252 D6 -3.14027 -0.00001 0.00093 -0.00080 0.00013 -3.14015 D7 3.13656 -0.00002 0.00122 -0.00045 0.00077 3.13732 D8 -0.00073 -0.00001 0.00124 -0.00081 0.00043 -0.00030 D9 0.00339 0.00004 -0.00120 0.00011 -0.00109 0.00229 D10 -3.12027 0.00004 0.00067 0.00000 0.00069 -3.11958 D11 -3.13508 0.00001 -0.00148 0.00029 -0.00120 -3.13628 D12 0.02445 0.00001 0.00039 0.00018 0.00059 0.02504 D13 -0.00051 -0.00007 0.00216 -0.00125 0.00093 0.00041 D14 3.11241 -0.00006 -0.00076 -0.00140 -0.00212 3.11030 D15 3.12239 -0.00006 0.00004 -0.00114 -0.00100 3.12139 D16 -0.04787 -0.00005 -0.00287 -0.00130 -0.00405 -0.05191 D17 1.53665 -0.00011 -0.02448 -0.01434 -0.03871 1.49795 D18 -2.65788 -0.00005 -0.02506 -0.01157 -0.03658 -2.69447 D19 -0.51201 -0.00019 -0.02199 -0.01334 -0.03539 -0.54739 D20 -1.58642 -0.00012 -0.02244 -0.01445 -0.03681 -1.62324 D21 0.50223 -0.00006 -0.02302 -0.01168 -0.03469 0.46754 D22 2.64810 -0.00020 -0.01995 -0.01345 -0.03349 2.61461 D23 -0.00413 0.00005 -0.00161 0.00156 -0.00008 -0.00420 D24 3.13479 0.00003 -0.00102 0.00103 -0.00001 3.13479 D25 -3.11911 0.00004 0.00106 0.00170 0.00277 -3.11634 D26 0.01981 0.00002 0.00166 0.00118 0.00284 0.02265 D27 -2.01146 -0.00001 0.03519 0.01658 0.05172 -1.95974 D28 0.11766 -0.00004 0.03854 0.01579 0.05440 0.17205 D29 2.14631 -0.00011 0.03523 0.01522 0.05055 2.19686 D30 1.10223 0.00000 0.03239 0.01643 0.04877 1.15100 D31 -3.05184 -0.00003 0.03574 0.01563 0.05145 -3.00040 D32 -1.02319 -0.00010 0.03243 0.01507 0.04760 -0.97559 D33 0.00590 0.00000 0.00009 -0.00071 -0.00063 0.00527 D34 -3.14001 -0.00001 0.00006 -0.00035 -0.00029 -3.14030 D35 -3.13303 0.00002 -0.00050 -0.00019 -0.00070 -3.13372 D36 0.00425 0.00001 -0.00053 0.00018 -0.00036 0.00389 D37 -0.87629 0.00009 0.01613 0.00934 0.02554 -0.85074 D38 1.11802 -0.00017 0.01329 0.00786 0.02115 1.13917 D39 1.23737 0.00006 0.01578 0.01119 0.02698 1.26435 D40 -3.05151 -0.00020 0.01293 0.00971 0.02258 -3.02892 D41 -3.04415 0.00012 0.01476 0.01009 0.02495 -3.01920 D42 -1.04985 -0.00014 0.01191 0.00861 0.02056 -1.02928 D43 -0.72726 -0.00015 -0.04244 -0.01641 -0.05897 -0.78623 D44 1.43187 -0.00021 -0.04201 -0.01765 -0.05961 1.37226 D45 -2.84431 -0.00014 -0.04035 -0.01706 -0.05747 -2.90178 D46 1.03798 0.00014 0.01603 0.00428 0.02026 1.05824 D47 -0.91598 0.00016 0.01601 0.00575 0.02179 -0.89419 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.102410 0.001800 NO RMS Displacement 0.026570 0.001200 NO Predicted change in Energy=-2.663954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.751364 -1.157511 0.453689 2 6 0 -6.435710 -0.878889 0.816151 3 6 0 -5.798150 0.295745 0.368654 4 6 0 -6.505604 1.191632 -0.449580 5 6 0 -7.835339 0.902374 -0.807308 6 6 0 -8.455328 -0.263596 -0.363553 7 1 0 -3.703909 0.015295 0.051535 8 1 0 -8.234268 -2.067808 0.805562 9 1 0 -5.893902 -1.574758 1.454828 10 6 0 -4.380414 0.522997 0.767331 11 6 0 -5.939247 2.493698 -0.953469 12 1 0 -8.388021 1.599499 -1.436939 13 1 0 -9.483894 -0.478995 -0.646691 14 1 0 -6.468968 3.353430 -0.488524 15 16 0 -3.919091 2.287435 0.792369 16 8 0 -4.542353 2.676509 -0.729837 17 1 0 -4.167361 0.080730 1.759554 18 1 0 -6.012951 2.570337 -2.059469 19 8 0 -4.698700 2.938693 1.844933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392822 0.000000 3 C 2.436027 1.409433 0.000000 4 C 2.808253 2.427760 1.404496 0.000000 5 C 2.416669 2.787020 2.429202 1.407066 0.000000 6 C 1.400905 2.418500 2.812398 2.434443 1.393123 7 H 4.233095 2.974381 2.136601 3.079673 4.311988 8 H 1.088876 2.156026 3.422271 3.897128 3.403303 9 H 2.150939 1.088898 2.165116 3.413776 3.875903 10 C 3.779653 2.488355 1.490155 2.538578 3.815747 11 C 4.312214 3.840882 2.568835 1.506665 2.479686 12 H 3.403074 3.876899 3.415753 2.164423 1.089897 13 H 2.161685 3.404592 3.900751 3.420535 2.156783 14 H 4.783397 4.428974 3.245641 2.162459 2.824228 15 S 5.164172 4.044694 2.770781 3.071363 4.451333 16 O 5.137917 4.314596 2.907189 2.477450 3.741299 17 H 4.010436 2.637477 2.154138 3.403198 4.551697 18 H 4.820258 4.510552 3.334019 2.176069 2.769676 19 O 5.294639 4.318510 3.220771 3.403221 4.584701 6 7 8 9 10 6 C 0.000000 7 H 4.777664 0.000000 8 H 2.161221 5.043018 0.000000 9 H 3.403903 3.048536 2.478297 0.000000 10 C 4.301459 1.108055 4.643912 2.676541 0.000000 11 C 3.779066 3.485578 5.400801 4.728032 3.045452 12 H 2.151235 5.163930 4.301347 4.965768 4.698785 13 H 1.088353 5.842951 2.488961 4.301758 5.389708 14 H 4.128453 4.368108 5.846431 5.328635 3.735047 15 S 5.331170 2.399533 6.130993 4.388083 1.823921 16 O 4.908132 2.897515 6.204533 4.967164 2.627804 17 H 4.797167 1.770988 4.697451 2.411316 1.107022 18 H 4.107617 4.039338 5.886853 5.435648 3.853255 19 O 5.407802 3.571014 6.216557 4.685289 2.664229 11 12 13 14 15 11 C 0.000000 12 H 2.651383 0.000000 13 H 4.636329 2.479026 0.000000 14 H 1.111717 2.767404 4.878758 0.000000 15 S 2.677970 5.041271 6.378955 3.046130 0.000000 16 O 1.426445 4.055750 5.863698 2.056283 1.690250 17 H 4.040110 5.508012 5.862494 4.589315 2.422113 18 H 1.111099 2.640270 4.831337 1.813574 3.549262 19 O 3.093223 5.116172 6.386459 2.958188 1.462812 16 17 18 19 16 O 0.000000 17 H 3.616041 0.000000 18 H 1.985410 4.918260 0.000000 19 O 2.592803 2.908189 4.136096 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 2.944627 -0.865509 -0.136709 2 6 0 1.708437 -1.443455 0.142157 3 6 0 0.553398 -0.646503 0.273518 4 6 0 0.658355 0.745318 0.117217 5 6 0 1.911261 1.318865 -0.167570 6 6 0 3.047997 0.523021 -0.291087 7 1 0 -0.826409 -1.441033 1.698270 8 1 0 3.830412 -1.490863 -0.236559 9 1 0 1.632334 -2.523565 0.257340 10 6 0 -0.734284 -1.321400 0.600551 11 6 0 -0.513350 1.689118 0.197137 12 1 0 1.993536 2.398095 -0.295513 13 1 0 4.012888 0.976254 -0.510351 14 1 0 -0.715830 2.141970 -0.797771 15 16 0 -2.194726 -0.388640 0.031555 16 8 0 -1.730820 1.109332 0.662281 17 1 0 -0.770782 -2.342721 0.175029 18 1 0 -0.337653 2.496310 0.940181 19 8 0 -2.164370 -0.358449 -1.430630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1243872 0.7418692 0.6204069 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 343.2160302521 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003853 -0.001508 0.000153 Ang= -0.47 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) = -0.779806202231E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338679 0.000221294 -0.000320910 2 6 0.000436452 0.000451407 -0.000128705 3 6 -0.000111389 -0.000203122 -0.000043260 4 6 0.000086077 0.000732404 -0.000038788 5 6 0.000448325 0.000074233 0.000085862 6 6 0.000152525 -0.000322859 0.000278610 7 1 0.000390941 -0.000487254 -0.000500633 8 1 0.000074903 0.000042615 0.000056073 9 1 -0.000070895 0.000010414 -0.000059068 10 6 -0.000533964 0.000317262 0.000171315 11 6 -0.000673564 -0.000626709 0.000061089 12 1 0.000002093 -0.000091682 0.000034799 13 1 0.000052099 0.000074938 -0.000046605 14 1 -0.000027459 0.000004207 0.000083480 15 16 -0.000011880 -0.000113659 -0.001015358 16 8 0.000347656 -0.000432451 0.001420694 17 1 0.000024342 0.000161509 0.000233358 18 1 0.000050141 0.000046366 -0.000121573 19 8 -0.000297721 0.000141088 -0.000150378 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420694 RMS 0.000356705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197858 RMS 0.000215379 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 DE= -2.89D-05 DEPred=-2.66D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 4.0363D+00 5.8655D-01 Trust test= 1.09D+00 RLast= 1.96D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00319 0.01064 0.01938 0.02048 Eigenvalues --- 0.02122 0.02151 0.02197 0.02223 0.02356 Eigenvalues --- 0.02542 0.04049 0.05098 0.05896 0.07253 Eigenvalues --- 0.08567 0.09782 0.10400 0.11912 0.12553 Eigenvalues --- 0.13594 0.15725 0.16000 0.16001 0.16031 Eigenvalues --- 0.16530 0.18304 0.21215 0.22000 0.22699 Eigenvalues --- 0.23250 0.24251 0.24564 0.25532 0.32582 Eigenvalues --- 0.33626 0.33663 0.33685 0.33766 0.38155 Eigenvalues --- 0.40131 0.41500 0.44376 0.45808 0.48500 Eigenvalues --- 0.51753 0.54224 0.56250 0.67127 0.72976 Eigenvalues --- 0.81364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-6.76249056D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.45787 -5.18942 3.50007 -1.34406 0.57554 Iteration 1 RMS(Cart)= 0.01532500 RMS(Int)= 0.00061829 Iteration 2 RMS(Cart)= 0.00017500 RMS(Int)= 0.00060075 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00060075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00004 0.00093 -0.00002 0.00074 2.63280 R2 2.64733 -0.00046 -0.00142 -0.00016 -0.00183 2.64550 R3 2.05768 -0.00005 -0.00001 -0.00002 -0.00003 2.05765 R4 2.66344 -0.00056 -0.00116 -0.00018 -0.00125 2.66219 R5 2.05772 -0.00008 -0.00021 0.00004 -0.00017 2.05755 R6 2.65411 -0.00016 0.00118 -0.00059 0.00092 2.65503 R7 2.81599 -0.00029 -0.00060 0.00005 -0.00102 2.81497 R8 2.65897 -0.00043 -0.00129 -0.00016 -0.00129 2.65768 R9 2.84719 -0.00090 -0.00110 -0.00094 -0.00151 2.84568 R10 2.63262 -0.00004 0.00093 -0.00014 0.00070 2.63332 R11 2.05961 -0.00008 -0.00033 0.00015 -0.00018 2.05943 R12 2.05669 -0.00005 -0.00007 0.00000 -0.00007 2.05662 R13 2.09392 0.00079 0.00171 0.00052 0.00223 2.09615 R14 3.44671 -0.00028 -0.00238 0.00174 -0.00110 3.44561 R15 2.09197 0.00015 0.00084 0.00087 0.00171 2.09368 R16 2.10084 0.00005 0.00026 0.00006 0.00031 2.10115 R17 2.69559 0.00017 0.00076 0.00043 0.00168 2.69727 R18 2.09967 0.00012 0.00096 -0.00048 0.00048 2.10015 R19 3.19411 -0.00120 -0.00541 0.00019 -0.00523 3.18888 R20 2.76431 0.00011 0.00087 0.00010 0.00097 2.76528 A1 2.09305 -0.00004 0.00004 -0.00017 -0.00024 2.09281 A2 2.09677 -0.00006 -0.00113 0.00012 -0.00095 2.09582 A3 2.09337 0.00010 0.00109 0.00005 0.00120 2.09456 A4 2.10759 0.00003 0.00030 0.00021 0.00074 2.10833 A5 2.08841 -0.00007 -0.00108 -0.00001 -0.00121 2.08720 A6 2.08719 0.00003 0.00079 -0.00020 0.00047 2.08766 A7 2.08142 0.00005 -0.00040 -0.00005 -0.00049 2.08093 A8 2.06294 -0.00016 -0.00119 -0.00071 -0.00293 2.06001 A9 2.13864 0.00011 0.00164 0.00078 0.00346 2.14210 A10 2.08634 -0.00006 0.00015 -0.00008 -0.00044 2.08590 A11 2.16126 0.00008 -0.00162 -0.00003 0.00041 2.16167 A12 2.03518 -0.00002 0.00164 0.00011 0.00014 2.03532 A13 2.10790 0.00007 0.00015 0.00027 0.00080 2.10870 A14 2.08818 0.00002 0.00088 -0.00028 0.00042 2.08859 A15 2.08710 -0.00009 -0.00104 0.00001 -0.00122 2.08589 A16 2.09006 -0.00005 -0.00013 -0.00019 -0.00036 2.08970 A17 2.09483 0.00011 0.00120 0.00008 0.00130 2.09614 A18 2.09828 -0.00007 -0.00107 0.00011 -0.00094 2.09734 A19 1.91576 -0.00001 -0.00078 -0.00012 -0.00118 1.91458 A20 1.97343 -0.00019 0.00340 0.00129 0.00540 1.97883 A21 1.94118 0.00011 -0.00174 -0.00012 -0.00202 1.93916 A22 1.87307 0.00014 0.00377 -0.00117 0.00250 1.87557 A23 1.85298 0.00003 -0.00082 0.00084 0.00014 1.85311 A24 1.90234 -0.00005 -0.00389 -0.00078 -0.00502 1.89731 A25 1.92766 0.00001 0.00087 0.00058 0.00086 1.92852 A26 2.01135 -0.00023 -0.00443 -0.00062 -0.00189 2.00945 A27 1.94720 0.00011 0.00121 0.00091 0.00126 1.94846 A28 1.87753 0.00004 0.00071 -0.00054 -0.00089 1.87663 A29 1.90853 0.00001 0.00022 0.00000 0.00043 1.90896 A30 1.78460 0.00007 0.00156 -0.00044 0.00020 1.78480 A31 1.68812 0.00004 0.00626 -0.00076 0.00699 1.69511 A32 1.88154 0.00005 -0.00284 0.00034 -0.00223 1.87931 A33 1.92731 -0.00033 -0.00350 -0.00184 -0.00572 1.92159 A34 2.06325 0.00029 -0.00128 0.00135 0.00259 2.06584 D1 -0.00125 0.00001 0.00043 0.00008 0.00055 -0.00070 D2 3.13732 0.00004 0.00014 0.00069 0.00084 3.13816 D3 -3.14109 0.00000 0.00063 0.00026 0.00092 -3.14017 D4 -0.00253 0.00003 0.00034 0.00087 0.00121 -0.00131 D5 -0.00252 -0.00003 0.00057 0.00003 0.00062 -0.00190 D6 -3.14015 -0.00002 0.00003 -0.00008 -0.00007 -3.14022 D7 3.13732 -0.00002 0.00037 -0.00015 0.00025 3.13757 D8 -0.00030 -0.00002 -0.00017 -0.00027 -0.00044 -0.00074 D9 0.00229 0.00005 -0.00082 -0.00019 -0.00107 0.00122 D10 -3.11958 0.00004 -0.00204 -0.00098 -0.00298 -3.12256 D11 -3.13628 0.00002 -0.00052 -0.00080 -0.00136 -3.13764 D12 0.02504 0.00001 -0.00174 -0.00159 -0.00327 0.02177 D13 0.00041 -0.00008 0.00020 0.00020 0.00043 0.00084 D14 3.11030 -0.00008 0.00465 0.00019 0.00495 3.11524 D15 3.12139 -0.00008 0.00133 0.00100 0.00236 3.12374 D16 -0.05191 -0.00008 0.00578 0.00100 0.00687 -0.04504 D17 1.49795 -0.00010 -0.02956 -0.00226 -0.03183 1.46611 D18 -2.69447 -0.00007 -0.02317 -0.00299 -0.02590 -2.72037 D19 -0.54739 -0.00020 -0.02707 -0.00315 -0.03006 -0.57745 D20 -1.62324 -0.00011 -0.03071 -0.00307 -0.03376 -1.65700 D21 0.46754 -0.00007 -0.02432 -0.00379 -0.02783 0.43970 D22 2.61461 -0.00020 -0.02823 -0.00396 -0.03199 2.58262 D23 -0.00420 0.00006 0.00081 -0.00009 0.00073 -0.00347 D24 3.13479 0.00003 0.00072 0.00016 0.00091 3.13570 D25 -3.11634 0.00005 -0.00326 -0.00008 -0.00347 -3.11981 D26 0.02265 0.00003 -0.00335 0.00017 -0.00329 0.01936 D27 -1.95974 0.00002 0.01197 0.00262 0.01411 -1.94563 D28 0.17205 -0.00010 0.01024 0.00192 0.01221 0.18426 D29 2.19686 -0.00008 0.01024 0.00159 0.01210 2.20896 D30 1.15100 0.00002 0.01630 0.00261 0.01849 1.16949 D31 -3.00040 -0.00010 0.01458 0.00191 0.01660 -2.98380 D32 -0.97559 -0.00008 0.01457 0.00158 0.01649 -0.95910 D33 0.00527 0.00000 -0.00120 -0.00003 -0.00126 0.00400 D34 -3.14030 -0.00001 -0.00065 0.00009 -0.00057 -3.14087 D35 -3.13372 0.00002 -0.00111 -0.00028 -0.00145 -3.13517 D36 0.00389 0.00001 -0.00056 -0.00016 -0.00075 0.00314 D37 -0.85074 0.00014 0.02272 0.00415 0.02671 -0.82403 D38 1.13917 -0.00019 0.02071 0.00194 0.02272 1.16189 D39 1.26435 0.00009 0.02631 0.00400 0.03036 1.29471 D40 -3.02892 -0.00023 0.02430 0.00179 0.02636 -3.00256 D41 -3.01920 0.00017 0.02543 0.00398 0.02930 -2.98990 D42 -1.02928 -0.00016 0.02342 0.00177 0.02530 -1.00398 D43 -0.78623 0.00000 -0.00527 -0.00250 -0.00840 -0.79463 D44 1.37226 -0.00012 -0.00679 -0.00258 -0.00928 1.36298 D45 -2.90178 -0.00007 -0.00555 -0.00299 -0.00906 -2.91084 D46 1.05824 0.00004 -0.00968 -0.00082 -0.00936 1.04888 D47 -0.89419 0.00006 -0.00844 -0.00035 -0.00843 -0.90262 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.063163 0.001800 NO RMS Displacement 0.015326 0.001200 NO Predicted change in Energy=-4.035230D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.749585 -1.162110 0.445855 2 6 0 -6.434684 -0.880832 0.810504 3 6 0 -5.800085 0.297066 0.369512 4 6 0 -6.509472 1.194299 -0.446402 5 6 0 -7.837146 0.901943 -0.806578 6 6 0 -8.454965 -0.267465 -0.367701 7 1 0 -3.705892 -0.007905 0.078734 8 1 0 -8.229169 -2.075399 0.794459 9 1 0 -5.892026 -1.578735 1.446081 10 6 0 -4.385078 0.524103 0.775922 11 6 0 -5.945353 2.496917 -0.948987 12 1 0 -8.391563 1.598805 -1.434806 13 1 0 -9.482665 -0.483467 -0.653378 14 1 0 -6.464694 3.356200 -0.471283 15 16 0 -3.904602 2.282993 0.772333 16 8 0 -4.544225 2.671534 -0.740119 17 1 0 -4.186413 0.103502 1.781471 18 1 0 -6.031681 2.581820 -2.053723 19 8 0 -4.665276 2.953550 1.827342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393216 0.000000 3 C 2.436303 1.408770 0.000000 4 C 2.808321 2.427257 1.404982 0.000000 5 C 2.415900 2.785703 2.428720 1.406384 0.000000 6 C 1.399938 2.417834 2.812573 2.434726 1.393495 7 H 4.221187 2.956991 2.136166 3.095339 4.321904 8 H 1.088862 2.155788 3.421932 3.897181 3.403170 9 H 2.150477 1.088808 2.164736 3.413568 3.874497 10 C 3.777853 2.485141 1.489618 2.540923 3.816260 11 C 4.311533 3.839849 2.568830 1.505867 2.478528 12 H 3.401717 3.875486 3.415530 2.163986 1.089801 13 H 2.161582 3.404561 3.900888 3.420177 2.156517 14 H 4.786149 4.426773 3.241442 2.162508 2.831859 15 S 5.172932 4.051242 2.774712 3.075048 4.457035 16 O 5.135923 4.312491 2.906298 2.476023 3.738877 17 H 4.010217 2.639397 2.152913 3.398509 4.545697 18 H 4.818309 4.511781 3.338534 2.176461 2.763524 19 O 5.325423 4.343645 3.235733 3.415544 4.605148 6 7 8 9 10 6 C 0.000000 7 H 4.777067 0.000000 8 H 2.161070 5.024622 0.000000 9 H 3.402630 3.019326 2.476595 0.000000 10 C 4.300981 1.109232 4.640560 2.672440 0.000000 11 C 3.778605 3.513620 5.400138 4.727592 3.049879 12 H 2.150743 5.179559 4.300670 4.964268 4.700450 13 H 1.088317 5.842367 2.490327 4.301165 5.389201 14 H 4.135560 4.385283 5.849593 5.325206 3.728417 15 S 5.339505 2.401828 6.139866 4.395081 1.823338 16 O 4.906149 2.924502 6.202186 4.965967 2.633471 17 H 4.793443 1.772745 4.697412 2.418992 1.107927 18 H 4.102853 4.082075 5.884793 5.438598 3.866832 19 O 5.436442 3.570471 6.249680 4.710826 2.661993 11 12 13 14 15 11 C 0.000000 12 H 2.650768 0.000000 13 H 4.634938 2.477295 0.000000 14 H 1.111883 2.780223 4.887162 0.000000 15 S 2.678315 5.047019 6.387546 3.041780 0.000000 16 O 1.427332 4.054054 5.860866 2.056512 1.687481 17 H 4.034564 5.501242 5.858610 4.565689 2.418256 18 H 1.111352 2.630290 4.823510 1.814189 3.549698 19 O 3.091135 5.134410 6.416720 2.946814 1.463324 16 17 18 19 16 O 0.000000 17 H 3.616800 0.000000 18 H 1.986487 4.925017 0.000000 19 O 2.585739 2.890361 4.131333 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 2.950103 -0.864248 -0.133568 2 6 0 1.712293 -1.443358 0.137560 3 6 0 0.555991 -0.648453 0.262962 4 6 0 0.660938 0.744211 0.109843 5 6 0 1.914786 1.318326 -0.166149 6 6 0 3.053243 0.523620 -0.285255 7 1 0 -0.814318 -1.482980 1.673288 8 1 0 3.836104 -1.489894 -0.229435 9 1 0 1.637519 -2.523619 0.251354 10 6 0 -0.730870 -1.329452 0.577906 11 6 0 -0.510089 1.687572 0.189859 12 1 0 1.998120 2.397754 -0.290871 13 1 0 4.018392 0.979150 -0.498366 14 1 0 -0.720771 2.132083 -0.807291 15 16 0 -2.197704 -0.387060 0.044184 16 8 0 -1.723970 1.107956 0.667157 17 1 0 -0.770812 -2.337969 0.120958 18 1 0 -0.331556 2.500937 0.925839 19 8 0 -2.192004 -0.346931 -1.418578 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1336094 0.7396121 0.6180105 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 343.1392123508 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001687 -0.001055 0.000290 Ang= -0.23 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) = -0.779966204615E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053910 -0.000104836 0.000020715 2 6 0.000105605 0.000031396 -0.000022261 3 6 -0.000392038 0.000224959 -0.000083095 4 6 0.000462057 0.000220667 -0.000073401 5 6 0.000041010 0.000043397 -0.000002089 6 6 -0.000078144 0.000025940 -0.000028300 7 1 0.000113933 -0.000068704 -0.000101776 8 1 0.000019829 0.000019322 0.000015913 9 1 -0.000008802 -0.000016599 0.000010206 10 6 0.000214266 0.000066340 0.000065245 11 6 -0.000086705 -0.000099154 0.000372337 12 1 -0.000016401 0.000007354 -0.000011751 13 1 0.000016978 0.000016954 -0.000016356 14 1 -0.000064723 -0.000052254 0.000013498 15 16 -0.000265149 0.000177416 -0.000472537 16 8 -0.000036286 -0.000572706 0.000223559 17 1 -0.000009806 0.000055140 -0.000017150 18 1 0.000141331 0.000030413 0.000084825 19 8 -0.000103046 -0.000005043 0.000022417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572706 RMS 0.000162892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557755 RMS 0.000104170 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 DE= -1.60D-05 DEPred=-4.04D-06 R= 3.97D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.0363D+00 3.2909D-01 Trust test= 3.97D+00 RLast= 1.10D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00353 0.01062 0.01934 0.02044 Eigenvalues --- 0.02122 0.02149 0.02197 0.02223 0.02340 Eigenvalues --- 0.02542 0.04152 0.05116 0.05848 0.07152 Eigenvalues --- 0.08438 0.09800 0.10140 0.11940 0.12415 Eigenvalues --- 0.13420 0.15377 0.15993 0.16001 0.16027 Eigenvalues --- 0.16825 0.18274 0.20909 0.21999 0.22411 Eigenvalues --- 0.23187 0.23693 0.24313 0.24968 0.26687 Eigenvalues --- 0.33624 0.33664 0.33685 0.33727 0.37431 Eigenvalues --- 0.39930 0.41509 0.43924 0.45831 0.48426 Eigenvalues --- 0.49919 0.53302 0.55120 0.65119 0.67463 Eigenvalues --- 0.81493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-2.53863805D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07948 1.23816 -1.80437 0.53569 -0.04896 Iteration 1 RMS(Cart)= 0.02884574 RMS(Int)= 0.00060849 Iteration 2 RMS(Cart)= 0.00067803 RMS(Int)= 0.00028038 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00028038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00007 0.00005 0.00016 0.00029 2.63309 R2 2.64550 0.00007 -0.00014 0.00016 0.00016 2.64566 R3 2.05765 -0.00002 -0.00006 -0.00002 -0.00008 2.05757 R4 2.66219 0.00000 0.00016 0.00011 0.00021 2.66240 R5 2.05755 0.00001 -0.00002 0.00006 0.00005 2.05760 R6 2.65503 -0.00026 -0.00073 0.00052 -0.00045 2.65458 R7 2.81497 0.00015 0.00093 0.00014 0.00112 2.81609 R8 2.65768 0.00000 -0.00022 0.00014 -0.00016 2.65752 R9 2.84568 -0.00052 -0.00033 -0.00016 -0.00065 2.84503 R10 2.63332 0.00002 -0.00008 0.00024 0.00022 2.63354 R11 2.05943 0.00002 -0.00003 0.00007 0.00004 2.05946 R12 2.05662 -0.00002 -0.00006 -0.00002 -0.00007 2.05655 R13 2.09615 0.00017 0.00100 -0.00004 0.00096 2.09711 R14 3.44561 -0.00016 -0.00153 0.00030 -0.00113 3.44448 R15 2.09368 -0.00004 0.00088 -0.00031 0.00058 2.09425 R16 2.10115 0.00000 0.00014 -0.00001 0.00013 2.10128 R17 2.69727 -0.00033 -0.00119 0.00036 -0.00092 2.69635 R18 2.10015 -0.00009 0.00002 -0.00025 -0.00023 2.09992 R19 3.18888 -0.00056 0.00159 -0.00108 0.00063 3.18951 R20 2.76528 0.00007 0.00094 0.00026 0.00120 2.76648 A1 2.09281 -0.00005 -0.00008 -0.00001 -0.00005 2.09276 A2 2.09582 0.00000 -0.00016 -0.00010 -0.00028 2.09553 A3 2.09456 0.00004 0.00024 0.00011 0.00033 2.09489 A4 2.10833 -0.00001 0.00052 0.00000 0.00036 2.10868 A5 2.08720 -0.00001 -0.00049 -0.00011 -0.00052 2.08668 A6 2.08766 0.00002 -0.00003 0.00011 0.00016 2.08782 A7 2.08093 0.00005 -0.00085 0.00009 -0.00066 2.08027 A8 2.06001 0.00002 -0.00287 -0.00019 -0.00239 2.05762 A9 2.14210 -0.00007 0.00367 0.00011 0.00301 2.14511 A10 2.08590 0.00003 0.00070 -0.00018 0.00071 2.08661 A11 2.16167 0.00007 -0.00098 -0.00017 -0.00213 2.15954 A12 2.03532 -0.00010 0.00020 0.00034 0.00133 2.03665 A13 2.10870 0.00001 0.00005 0.00007 -0.00007 2.10863 A14 2.08859 0.00000 0.00005 0.00002 0.00017 2.08876 A15 2.08589 -0.00002 -0.00011 -0.00008 -0.00009 2.08580 A16 2.08970 -0.00004 -0.00034 0.00004 -0.00028 2.08942 A17 2.09614 0.00004 0.00039 0.00004 0.00041 2.09655 A18 2.09734 0.00000 -0.00004 -0.00008 -0.00014 2.09721 A19 1.91458 0.00008 -0.00218 0.00059 -0.00145 1.91313 A20 1.97883 -0.00017 0.00766 -0.00065 0.00631 1.98514 A21 1.93916 0.00004 -0.00252 -0.00017 -0.00246 1.93670 A22 1.87557 0.00002 -0.00074 -0.00005 -0.00071 1.87486 A23 1.85311 -0.00001 -0.00014 -0.00009 -0.00031 1.85280 A24 1.89731 0.00004 -0.00250 0.00042 -0.00174 1.89557 A25 1.92852 -0.00002 -0.00087 0.00034 -0.00030 1.92822 A26 2.00945 0.00002 -0.00793 0.00007 -0.00908 2.00038 A27 1.94846 0.00004 0.00321 0.00008 0.00362 1.95208 A28 1.87663 0.00007 0.00640 0.00033 0.00705 1.88369 A29 1.90896 0.00002 0.00012 -0.00008 -0.00005 1.90891 A30 1.78480 -0.00013 -0.00053 -0.00083 -0.00092 1.78388 A31 1.69511 0.00002 0.00096 0.00033 0.00050 1.69561 A32 1.87931 0.00000 -0.00061 -0.00071 -0.00140 1.87791 A33 1.92159 -0.00003 -0.00455 -0.00035 -0.00471 1.91688 A34 2.06584 0.00001 -0.01124 -0.00054 -0.01277 2.05307 D1 -0.00070 0.00001 0.00087 0.00010 0.00096 0.00026 D2 3.13816 0.00001 0.00114 -0.00042 0.00074 3.13890 D3 -3.14017 0.00001 0.00061 0.00030 0.00090 -3.13927 D4 -0.00131 0.00001 0.00089 -0.00021 0.00069 -0.00063 D5 -0.00190 -0.00001 -0.00020 0.00012 -0.00010 -0.00200 D6 -3.14022 -0.00001 -0.00060 -0.00014 -0.00074 -3.14096 D7 3.13757 -0.00001 0.00005 -0.00008 -0.00005 3.13752 D8 -0.00074 -0.00001 -0.00035 -0.00034 -0.00068 -0.00143 D9 0.00122 0.00000 -0.00055 -0.00047 -0.00097 0.00024 D10 -3.12256 0.00003 0.00208 -0.00035 0.00178 -3.12078 D11 -3.13764 0.00000 -0.00082 0.00004 -0.00076 -3.13840 D12 0.02177 0.00002 0.00180 0.00017 0.00200 0.02376 D13 0.00084 -0.00001 -0.00041 0.00063 0.00015 0.00099 D14 3.11524 -0.00003 -0.00380 0.00014 -0.00376 3.11149 D15 3.12374 -0.00003 -0.00323 0.00049 -0.00281 3.12093 D16 -0.04504 -0.00005 -0.00661 0.00000 -0.00672 -0.05177 D17 1.46611 0.00000 -0.04215 -0.00002 -0.04215 1.42397 D18 -2.72037 -0.00003 -0.03957 -0.00010 -0.03988 -2.76025 D19 -0.57745 -0.00007 -0.03910 -0.00016 -0.03940 -0.61686 D20 -1.65700 0.00002 -0.03937 0.00012 -0.03924 -1.69623 D21 0.43970 -0.00001 -0.03679 0.00003 -0.03697 0.40274 D22 2.58262 -0.00005 -0.03633 -0.00003 -0.03649 2.54613 D23 -0.00347 0.00001 0.00108 -0.00041 0.00070 -0.00277 D24 3.13570 0.00000 0.00109 -0.00038 0.00071 3.13641 D25 -3.11981 0.00002 0.00424 0.00005 0.00439 -3.11542 D26 0.01936 0.00001 0.00425 0.00008 0.00440 0.02376 D27 -1.94563 -0.00004 0.05777 -0.00063 0.05730 -1.88834 D28 0.18426 0.00006 0.05973 0.00014 0.05975 0.24401 D29 2.20896 -0.00007 0.05604 -0.00082 0.05507 2.26403 D30 1.16949 -0.00005 0.05449 -0.00111 0.05348 1.22297 D31 -2.98380 0.00005 0.05645 -0.00035 0.05594 -2.92786 D32 -0.95910 -0.00008 0.05275 -0.00131 0.05126 -0.90784 D33 0.00400 0.00000 -0.00077 0.00003 -0.00072 0.00328 D34 -3.14087 0.00000 -0.00037 0.00030 -0.00008 -3.14096 D35 -3.13517 0.00001 -0.00078 0.00000 -0.00074 -3.13591 D36 0.00314 0.00001 -0.00038 0.00026 -0.00010 0.00304 D37 -0.82403 -0.00002 0.02878 -0.00066 0.02824 -0.79578 D38 1.16189 -0.00005 0.02407 -0.00110 0.02295 1.18483 D39 1.29471 -0.00001 0.03030 -0.00037 0.02992 1.32463 D40 -3.00256 -0.00003 0.02559 -0.00081 0.02463 -2.97794 D41 -2.98990 0.00001 0.02850 -0.00029 0.02832 -2.96158 D42 -1.00398 -0.00001 0.02379 -0.00073 0.02302 -0.98096 D43 -0.79463 -0.00014 -0.06244 -0.00054 -0.06272 -0.85735 D44 1.36298 -0.00010 -0.06409 0.00022 -0.06397 1.29901 D45 -2.91084 -0.00011 -0.06173 -0.00011 -0.06169 -2.97253 D46 1.04888 0.00015 0.02002 0.00087 0.02037 1.06924 D47 -0.90262 0.00015 0.02153 0.00160 0.02301 -0.87962 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.111867 0.001800 NO RMS Displacement 0.028856 0.001200 NO Predicted change in Energy=-1.302253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.748100 -1.169082 0.435600 2 6 0 -6.436285 -0.882864 0.808027 3 6 0 -5.804450 0.299381 0.374399 4 6 0 -6.513610 1.195004 -0.443072 5 6 0 -7.837642 0.897692 -0.812163 6 6 0 -8.453029 -0.275510 -0.379674 7 1 0 -3.710653 -0.036346 0.117802 8 1 0 -8.225224 -2.085368 0.779549 9 1 0 -5.894180 -1.580583 1.444319 10 6 0 -4.391349 0.527086 0.789160 11 6 0 -5.952422 2.503187 -0.933310 12 1 0 -8.391323 1.593443 -1.442304 13 1 0 -9.477965 -0.495243 -0.672203 14 1 0 -6.440456 3.355583 -0.412085 15 16 0 -3.884126 2.277050 0.736869 16 8 0 -4.541164 2.641187 -0.774562 17 1 0 -4.210035 0.136713 1.810391 18 1 0 -6.078115 2.621617 -2.031040 19 8 0 -4.624445 2.983874 1.783533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393370 0.000000 3 C 2.436781 1.408884 0.000000 4 C 2.808013 2.426678 1.404745 0.000000 5 C 2.415882 2.785534 2.428945 1.406301 0.000000 6 C 1.400024 2.418009 2.813200 2.434703 1.393611 7 H 4.205362 2.936338 2.136011 3.112454 4.332355 8 H 1.088819 2.155719 3.422180 3.896828 3.403295 9 H 2.150318 1.088833 2.164958 3.413184 3.874352 10 C 3.777535 2.483965 1.490212 2.543325 3.818183 11 C 4.310909 3.838193 2.566858 1.505525 2.479182 12 H 3.401736 3.875341 3.415687 2.164030 1.089821 13 H 2.161878 3.404871 3.901476 3.420064 2.156506 14 H 4.785509 4.410571 3.219229 2.162039 2.855419 15 S 5.186220 4.062467 2.780325 3.078517 4.464573 16 O 5.125142 4.302907 2.898286 2.468171 3.729336 17 H 4.014106 2.645838 2.151904 3.391833 4.540529 18 H 4.821054 4.524376 3.354670 2.178651 2.748365 19 O 5.368536 4.380187 3.253394 3.424437 4.627572 6 7 8 9 10 6 C 0.000000 7 H 4.774392 0.000000 8 H 2.161314 5.001775 0.000000 9 H 3.402628 2.985315 2.475983 0.000000 10 C 4.302044 1.109741 4.639354 2.670206 0.000000 11 C 3.778982 3.546772 5.399477 4.725853 3.051038 12 H 2.150809 5.196039 4.300915 4.964148 4.702802 13 H 1.088278 5.839228 2.491072 4.301295 5.390214 14 H 4.151667 4.386091 5.848875 5.301924 3.693539 15 S 5.351365 2.401070 6.154481 4.407055 1.822741 16 O 4.895482 2.941980 6.190951 4.957563 2.633837 17 H 4.792630 1.773186 4.703405 2.432993 1.108232 18 H 4.093968 4.157784 5.887715 5.456229 3.896892 19 O 5.473673 3.568109 6.298476 4.749901 2.660624 11 12 13 14 15 11 C 0.000000 12 H 2.652347 0.000000 13 H 4.635538 2.477188 0.000000 14 H 1.111950 2.823539 4.911516 0.000000 15 S 2.668049 5.052815 6.400166 3.003024 0.000000 16 O 1.426847 4.045660 5.849758 2.061325 1.687815 17 H 4.020449 5.494111 5.857792 4.502811 2.416549 18 H 1.111231 2.598977 4.808351 1.814115 3.548751 19 O 3.061996 5.150601 6.456899 2.873465 1.463960 16 17 18 19 16 O 0.000000 17 H 3.614418 0.000000 18 H 1.985280 4.941767 0.000000 19 O 2.582290 2.877288 4.098213 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 2.958964 -0.859807 -0.128808 2 6 0 1.719625 -1.443831 0.125033 3 6 0 0.559447 -0.653097 0.241997 4 6 0 0.662907 0.740533 0.099170 5 6 0 1.918064 1.320134 -0.158374 6 6 0 3.060140 0.529375 -0.270242 7 1 0 -0.799528 -1.540591 1.630551 8 1 0 3.847356 -1.482824 -0.219014 9 1 0 1.647046 -2.525011 0.231516 10 6 0 -0.727194 -1.342963 0.540947 11 6 0 -0.513519 1.677549 0.167209 12 1 0 1.999855 2.400674 -0.274366 13 1 0 4.026244 0.989195 -0.469138 14 1 0 -0.747650 2.081920 -0.841799 15 16 0 -2.202035 -0.385481 0.060891 16 8 0 -1.705410 1.097599 0.695364 17 1 0 -0.771111 -2.332759 0.044407 18 1 0 -0.331215 2.519880 0.868694 19 8 0 -2.228220 -0.316368 -1.401202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1506419 0.7366942 0.6154493 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 343.1292991060 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003827 -0.001502 0.000112 Ang= -0.47 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) = -0.780069244526E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022567 0.000042242 -0.000004718 2 6 -0.000020777 -0.000022193 -0.000014859 3 6 -0.000138065 -0.000014891 -0.000077498 4 6 -0.000052043 0.000190103 -0.000067237 5 6 -0.000031632 -0.000087813 0.000060935 6 6 0.000047683 0.000014211 -0.000002786 7 1 -0.000019881 0.000033386 0.000003678 8 1 -0.000002070 0.000016303 -0.000008249 9 1 0.000001725 0.000004782 -0.000003172 10 6 0.000202761 -0.000161345 0.000142554 11 6 -0.000243815 -0.000163451 -0.000185331 12 1 0.000009672 0.000001558 0.000001173 13 1 0.000016027 -0.000006579 0.000008618 14 1 0.000026488 0.000018675 -0.000019780 15 16 0.000216654 -0.000058309 -0.000077435 16 8 0.000061903 0.000139702 0.000187496 17 1 -0.000041740 0.000016562 -0.000005412 18 1 0.000014974 -0.000010489 0.000092587 19 8 -0.000070430 0.000047547 -0.000030565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243815 RMS 0.000087134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196713 RMS 0.000044280 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -1.03D-05 DEPred=-1.30D-05 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 4.0363D+00 6.3731D-01 Trust test= 7.91D-01 RLast= 2.12D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00378 0.01064 0.01934 0.02045 Eigenvalues --- 0.02121 0.02149 0.02197 0.02223 0.02337 Eigenvalues --- 0.02539 0.04205 0.05115 0.05898 0.07126 Eigenvalues --- 0.08463 0.09794 0.10153 0.12001 0.12351 Eigenvalues --- 0.13424 0.15430 0.15989 0.16001 0.16026 Eigenvalues --- 0.16715 0.18197 0.20845 0.21999 0.22377 Eigenvalues --- 0.23024 0.23657 0.24309 0.24911 0.26705 Eigenvalues --- 0.33623 0.33664 0.33685 0.33727 0.37324 Eigenvalues --- 0.39921 0.41565 0.43923 0.46284 0.48419 Eigenvalues --- 0.49795 0.53438 0.55311 0.65323 0.67505 Eigenvalues --- 0.81686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-4.56358155D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89281 0.22169 -0.30587 0.22712 -0.03576 Iteration 1 RMS(Cart)= 0.00604001 RMS(Int)= 0.00007009 Iteration 2 RMS(Cart)= 0.00003385 RMS(Int)= 0.00006462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00006 0.00005 -0.00010 -0.00006 2.63302 R2 2.64566 -0.00006 -0.00024 0.00004 -0.00023 2.64544 R3 2.05757 -0.00002 0.00001 -0.00003 -0.00002 2.05755 R4 2.66240 -0.00002 -0.00022 0.00009 -0.00012 2.66229 R5 2.05760 0.00000 -0.00003 0.00001 -0.00001 2.05758 R6 2.65458 0.00008 0.00029 -0.00009 0.00024 2.65483 R7 2.81609 0.00018 -0.00039 0.00027 -0.00015 2.81594 R8 2.65752 -0.00001 -0.00012 0.00006 -0.00004 2.65748 R9 2.84503 -0.00009 -0.00009 -0.00024 -0.00028 2.84475 R10 2.63354 -0.00006 0.00008 -0.00015 -0.00009 2.63346 R11 2.05946 0.00000 -0.00003 0.00003 0.00000 2.05946 R12 2.05655 -0.00002 0.00001 -0.00003 -0.00002 2.05653 R13 2.09711 -0.00003 0.00005 -0.00006 -0.00002 2.09709 R14 3.44448 0.00007 0.00019 0.00018 0.00034 3.44482 R15 2.09425 -0.00002 0.00002 -0.00018 -0.00016 2.09409 R16 2.10128 -0.00001 0.00001 -0.00007 -0.00006 2.10122 R17 2.69635 0.00020 0.00053 0.00001 0.00057 2.69692 R18 2.09992 -0.00009 0.00008 -0.00017 -0.00009 2.09984 R19 3.18951 0.00000 -0.00104 0.00004 -0.00103 3.18848 R20 2.76648 0.00004 -0.00014 0.00002 -0.00011 2.76637 A1 2.09276 0.00001 -0.00002 -0.00001 -0.00004 2.09272 A2 2.09553 0.00000 -0.00007 0.00009 0.00003 2.09556 A3 2.09489 -0.00002 0.00008 -0.00008 0.00001 2.09490 A4 2.10868 0.00000 -0.00003 0.00001 0.00002 2.10870 A5 2.08668 0.00001 -0.00002 0.00004 0.00000 2.08668 A6 2.08782 0.00000 0.00005 -0.00005 -0.00002 2.08780 A7 2.08027 0.00000 0.00015 -0.00001 0.00013 2.08040 A8 2.05762 -0.00008 0.00033 -0.00024 -0.00004 2.05757 A9 2.14511 0.00008 -0.00046 0.00025 -0.00007 2.14504 A10 2.08661 -0.00005 -0.00026 -0.00003 -0.00034 2.08627 A11 2.15954 -0.00002 0.00045 0.00001 0.00069 2.16022 A12 2.03665 0.00006 -0.00015 0.00002 -0.00031 2.03634 A13 2.10863 0.00002 0.00011 0.00004 0.00020 2.10882 A14 2.08876 -0.00002 0.00002 -0.00011 -0.00011 2.08865 A15 2.08580 0.00000 -0.00014 0.00007 -0.00009 2.08571 A16 2.08942 0.00002 0.00004 0.00000 0.00003 2.08946 A17 2.09655 -0.00002 0.00007 -0.00008 -0.00001 2.09654 A18 2.09721 0.00000 -0.00010 0.00008 -0.00002 2.09718 A19 1.91313 0.00001 0.00035 0.00011 0.00044 1.91357 A20 1.98514 -0.00005 -0.00124 -0.00015 -0.00128 1.98386 A21 1.93670 0.00001 0.00042 -0.00012 0.00027 1.93696 A22 1.87486 -0.00001 0.00054 -0.00030 0.00023 1.87509 A23 1.85280 0.00002 0.00009 0.00034 0.00045 1.85325 A24 1.89557 0.00004 -0.00008 0.00015 0.00001 1.89558 A25 1.92822 0.00002 0.00026 0.00018 0.00039 1.92860 A26 2.00038 -0.00003 0.00198 -0.00018 0.00211 2.00249 A27 1.95208 0.00002 -0.00070 0.00011 -0.00067 1.95141 A28 1.88369 -0.00004 -0.00191 0.00007 -0.00192 1.88176 A29 1.90891 -0.00001 0.00004 0.00002 0.00008 1.90899 A30 1.78388 0.00002 0.00022 -0.00023 -0.00011 1.78377 A31 1.69561 0.00000 0.00074 -0.00008 0.00083 1.69644 A32 1.87791 0.00000 -0.00005 0.00002 0.00000 1.87790 A33 1.91688 -0.00011 0.00051 -0.00019 0.00029 1.91717 A34 2.05307 0.00010 0.00355 0.00023 0.00404 2.05711 D1 0.00026 0.00000 -0.00015 0.00007 -0.00007 0.00018 D2 3.13890 0.00001 -0.00013 0.00004 -0.00009 3.13881 D3 -3.13927 0.00000 -0.00005 0.00004 0.00000 -3.13928 D4 -0.00063 0.00000 -0.00003 0.00001 -0.00002 -0.00065 D5 -0.00200 -0.00001 0.00009 -0.00006 0.00003 -0.00197 D6 -3.14096 0.00000 0.00013 0.00003 0.00016 -3.14080 D7 3.13752 0.00000 -0.00001 -0.00003 -0.00003 3.13749 D8 -0.00143 0.00000 0.00003 0.00006 0.00009 -0.00134 D9 0.00024 0.00000 0.00009 -0.00016 -0.00008 0.00016 D10 -3.12078 0.00001 -0.00082 -0.00028 -0.00111 -3.12189 D11 -3.13840 0.00000 0.00007 -0.00013 -0.00007 -3.13847 D12 0.02376 0.00000 -0.00084 -0.00025 -0.00110 0.02267 D13 0.00099 -0.00001 0.00003 0.00023 0.00028 0.00127 D14 3.11149 0.00000 0.00157 0.00026 0.00185 3.11333 D15 3.12093 -0.00001 0.00099 0.00035 0.00136 3.12229 D16 -0.05177 -0.00001 0.00253 0.00038 0.00293 -0.04883 D17 1.42397 0.00001 0.00722 0.00001 0.00724 1.43120 D18 -2.76025 -0.00003 0.00734 -0.00040 0.00699 -2.75326 D19 -0.61686 -0.00002 0.00664 -0.00040 0.00626 -0.61059 D20 -1.69623 0.00001 0.00628 -0.00011 0.00616 -1.69007 D21 0.40274 -0.00003 0.00640 -0.00052 0.00592 0.40865 D22 2.54613 -0.00001 0.00569 -0.00052 0.00519 2.55132 D23 -0.00277 0.00000 -0.00009 -0.00022 -0.00032 -0.00309 D24 3.13641 0.00000 -0.00008 -0.00010 -0.00017 3.13623 D25 -3.11542 0.00000 -0.00153 -0.00025 -0.00180 -3.11722 D26 0.02376 0.00000 -0.00152 -0.00012 -0.00165 0.02211 D27 -1.88834 0.00000 -0.01357 -0.00021 -0.01382 -1.90215 D28 0.24401 -0.00004 -0.01444 -0.00010 -0.01452 0.22950 D29 2.26403 -0.00002 -0.01333 -0.00043 -0.01372 2.25031 D30 1.22297 0.00000 -0.01207 -0.00018 -0.01229 1.21069 D31 -2.92786 -0.00004 -0.01294 -0.00008 -0.01299 -2.94085 D32 -0.90784 -0.00001 -0.01183 -0.00041 -0.01219 -0.92004 D33 0.00328 0.00000 0.00003 0.00013 0.00016 0.00344 D34 -3.14096 0.00000 -0.00001 0.00005 0.00004 -3.14091 D35 -3.13591 0.00000 0.00002 0.00001 0.00002 -3.13589 D36 0.00304 0.00000 -0.00002 -0.00008 -0.00011 0.00294 D37 -0.79578 0.00008 -0.00420 0.00044 -0.00379 -0.79957 D38 1.18483 -0.00003 -0.00336 0.00021 -0.00314 1.18169 D39 1.32463 0.00005 -0.00416 0.00027 -0.00389 1.32074 D40 -2.97794 -0.00006 -0.00331 0.00004 -0.00324 -2.98118 D41 -2.96158 0.00009 -0.00381 0.00059 -0.00324 -2.96482 D42 -0.98096 -0.00003 -0.00296 0.00036 -0.00260 -0.98355 D43 -0.85735 0.00004 0.01582 -0.00022 0.01555 -0.84180 D44 1.29901 0.00003 0.01606 -0.00005 0.01603 1.31505 D45 -2.97253 0.00001 0.01546 -0.00011 0.01532 -2.95721 D46 1.06924 -0.00004 -0.00673 0.00013 -0.00648 1.06276 D47 -0.87962 -0.00002 -0.00715 0.00020 -0.00692 -0.88654 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.026313 0.001800 NO RMS Displacement 0.006043 0.001200 NO Predicted change in Energy=-1.213543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.748180 -1.167845 0.437267 2 6 0 -6.435624 -0.882637 0.807722 3 6 0 -5.803504 0.299011 0.373082 4 6 0 -6.513032 1.195275 -0.443590 5 6 0 -7.837886 0.898864 -0.810359 6 6 0 -8.453532 -0.273793 -0.376909 7 1 0 -3.709322 -0.031750 0.111233 8 1 0 -8.225539 -2.083707 0.781982 9 1 0 -5.893138 -1.580712 1.443287 10 6 0 -4.390155 0.526242 0.786966 11 6 0 -5.951464 2.501924 -0.937017 12 1 0 -8.392045 1.594982 -1.439674 13 1 0 -9.479111 -0.492645 -0.667797 14 1 0 -6.446634 3.356350 -0.426009 15 16 0 -3.887631 2.277995 0.743742 16 8 0 -4.542123 2.648510 -0.766638 17 1 0 -4.206587 0.130740 1.805725 18 1 0 -6.067852 2.612305 -2.036563 19 8 0 -4.631214 2.977710 1.792783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393336 0.000000 3 C 2.436709 1.408822 0.000000 4 C 2.808173 2.426828 1.404874 0.000000 5 C 2.415762 2.785368 2.428800 1.406278 0.000000 6 C 1.399904 2.417850 2.813048 2.434779 1.393566 7 H 4.208251 2.939698 2.136250 3.110338 4.331329 8 H 1.088809 2.155697 3.422105 3.896977 3.403169 9 H 2.150283 1.088826 2.164886 3.413309 3.874179 10 C 3.777373 2.483810 1.490130 2.543320 3.818003 11 C 4.310922 3.838460 2.567309 1.505377 2.478796 12 H 3.401570 3.875173 3.415577 2.163941 1.089821 13 H 2.161755 3.404712 3.901312 3.420083 2.156441 14 H 4.786189 4.414886 3.224823 2.162166 2.850007 15 S 5.183780 4.060290 2.779269 3.078111 4.463378 16 O 5.127646 4.304991 2.900032 2.469966 3.731652 17 H 4.012715 2.644154 2.151959 3.392984 4.540952 18 H 4.820049 4.521043 3.350760 2.178009 2.751813 19 O 5.360832 4.373616 3.250421 3.423400 4.623926 6 7 8 9 10 6 C 0.000000 7 H 4.775395 0.000000 8 H 2.161203 5.005662 0.000000 9 H 3.402465 2.990435 2.475969 0.000000 10 C 4.301824 1.109731 4.639184 2.670013 0.000000 11 C 3.778713 3.541967 5.399480 4.726221 3.051741 12 H 2.150714 5.194176 4.300724 4.963973 4.702686 13 H 1.088266 5.840357 2.490940 4.301136 5.389985 14 H 4.148251 4.388704 5.849613 5.308032 3.702691 15 S 5.349293 2.401413 6.151696 4.404662 1.822920 16 O 4.898047 2.940749 6.193517 4.959367 2.634540 17 H 4.792086 1.773408 4.701469 2.429997 1.108147 18 H 4.095789 4.143273 5.886624 5.451722 3.890840 19 O 5.467170 3.568521 6.289581 4.742764 2.660727 11 12 13 14 15 11 C 0.000000 12 H 2.651725 0.000000 13 H 4.635106 2.477032 0.000000 14 H 1.111919 2.813283 4.906031 0.000000 15 S 2.671049 5.052085 6.397932 3.013248 0.000000 16 O 1.427151 4.047815 5.852390 2.060152 1.687272 17 H 4.023648 5.494969 5.857169 4.516969 2.416660 18 H 1.111185 2.606357 4.811540 1.814101 3.548974 19 O 3.069403 5.148258 6.449799 2.891739 1.463900 16 17 18 19 16 O 0.000000 17 H 3.615079 0.000000 18 H 1.985414 4.938183 0.000000 19 O 2.582042 2.878491 4.106256 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 2.957247 -0.860879 -0.129624 2 6 0 1.718119 -1.443668 0.127871 3 6 0 0.558772 -0.652031 0.246210 4 6 0 0.662671 0.741465 0.101134 5 6 0 1.917689 1.319553 -0.160325 6 6 0 3.058960 0.527895 -0.273482 7 1 0 -0.802310 -1.531188 1.638368 8 1 0 3.845029 -1.484597 -0.220858 9 1 0 1.645053 -2.524629 0.236159 10 6 0 -0.727800 -1.340771 0.547637 11 6 0 -0.512047 1.680134 0.172526 12 1 0 2.000016 2.399841 -0.278254 13 1 0 4.024876 0.986769 -0.475383 14 1 0 -0.740989 2.094657 -0.833517 15 16 0 -2.201300 -0.385734 0.058005 16 8 0 -1.709475 1.099975 0.688610 17 1 0 -0.770796 -2.333528 0.057155 18 1 0 -0.330602 2.515205 0.882783 19 8 0 -2.221918 -0.322595 -1.404387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472298 0.7372003 0.6158342 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 343.1228380678 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000740 0.000275 0.000015 Ang= 0.09 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) = -0.780080175879E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029497 -0.000035964 0.000032976 2 6 -0.000012559 -0.000034533 0.000002068 3 6 -0.000177461 0.000067978 -0.000067321 4 6 0.000120681 0.000043626 -0.000009414 5 6 -0.000040825 -0.000020417 0.000000060 6 6 -0.000024182 0.000040923 -0.000029539 7 1 -0.000033993 0.000037677 0.000031328 8 1 -0.000003604 0.000002791 -0.000003465 9 1 0.000004838 -0.000001764 0.000005384 10 6 0.000201263 -0.000048281 0.000013466 11 6 -0.000027588 -0.000037114 0.000023362 12 1 -0.000001441 0.000010783 -0.000004134 13 1 0.000000753 -0.000006185 0.000001512 14 1 -0.000001680 -0.000002731 -0.000002992 15 16 0.000003779 0.000042647 -0.000059049 16 8 -0.000026051 -0.000059705 0.000018685 17 1 -0.000014705 -0.000002909 -0.000003579 18 1 0.000028187 0.000000750 0.000051072 19 8 -0.000024909 0.000002430 -0.000000422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201263 RMS 0.000047894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140118 RMS 0.000023336 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 DE= -1.09D-06 DEPred=-1.21D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 4.0363D+00 1.4206D-01 Trust test= 9.01D-01 RLast= 4.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00380 0.01070 0.01933 0.02043 Eigenvalues --- 0.02122 0.02149 0.02196 0.02224 0.02346 Eigenvalues --- 0.02541 0.04232 0.05172 0.05924 0.06947 Eigenvalues --- 0.08425 0.09732 0.10133 0.11927 0.12152 Eigenvalues --- 0.13325 0.15378 0.15984 0.16001 0.16024 Eigenvalues --- 0.16762 0.17792 0.20274 0.21996 0.22177 Eigenvalues --- 0.22886 0.23556 0.24317 0.24722 0.26555 Eigenvalues --- 0.33617 0.33664 0.33684 0.33723 0.36905 Eigenvalues --- 0.39908 0.41489 0.44118 0.46176 0.48421 Eigenvalues --- 0.50110 0.53332 0.55421 0.64639 0.67485 Eigenvalues --- 0.79665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.66083159D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58911 -0.38219 -0.28053 0.18141 -0.10780 Iteration 1 RMS(Cart)= 0.00466421 RMS(Int)= 0.00005795 Iteration 2 RMS(Cart)= 0.00001750 RMS(Int)= 0.00005628 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.00000 -0.00003 -0.00002 -0.00004 2.63299 R2 2.64544 0.00005 0.00005 0.00009 0.00016 2.64560 R3 2.05755 0.00000 -0.00003 0.00001 -0.00002 2.05753 R4 2.66229 0.00004 0.00012 0.00003 0.00014 2.66243 R5 2.05758 0.00001 0.00002 0.00000 0.00002 2.05760 R6 2.65483 -0.00006 -0.00010 -0.00007 -0.00021 2.65462 R7 2.81594 0.00014 0.00031 0.00012 0.00045 2.81639 R8 2.65748 0.00004 0.00003 0.00009 0.00011 2.65759 R9 2.84475 -0.00008 -0.00018 0.00001 -0.00020 2.84455 R10 2.63346 0.00000 -0.00006 0.00002 -0.00004 2.63342 R11 2.05946 0.00001 0.00002 0.00001 0.00004 2.05950 R12 2.05653 0.00000 -0.00003 0.00002 -0.00001 2.05652 R13 2.09709 -0.00006 0.00006 -0.00012 -0.00006 2.09703 R14 3.44482 0.00001 -0.00006 0.00007 0.00004 3.44486 R15 2.09409 0.00000 -0.00003 0.00013 0.00010 2.09419 R16 2.10122 0.00000 -0.00003 0.00003 0.00000 2.10122 R17 2.69692 -0.00004 -0.00014 0.00005 -0.00012 2.69680 R18 2.09984 -0.00005 -0.00012 -0.00005 -0.00017 2.09966 R19 3.18848 -0.00005 0.00018 0.00005 0.00025 3.18873 R20 2.76637 0.00001 0.00017 0.00006 0.00023 2.76660 A1 2.09272 -0.00001 -0.00002 -0.00001 -0.00002 2.09270 A2 2.09556 0.00001 0.00002 0.00004 0.00006 2.09562 A3 2.09490 0.00000 -0.00001 -0.00003 -0.00004 2.09486 A4 2.10870 0.00000 0.00007 -0.00001 0.00004 2.10874 A5 2.08668 0.00001 -0.00005 0.00004 0.00000 2.08668 A6 2.08780 0.00000 -0.00002 -0.00003 -0.00004 2.08777 A7 2.08040 0.00002 -0.00012 0.00005 -0.00005 2.08035 A8 2.05757 -0.00001 -0.00057 -0.00009 -0.00054 2.05703 A9 2.14504 -0.00001 0.00068 0.00003 0.00058 2.14562 A10 2.08627 0.00000 0.00007 -0.00003 0.00008 2.08635 A11 2.16022 0.00001 -0.00018 0.00000 -0.00038 2.15985 A12 2.03634 -0.00001 0.00009 0.00003 0.00028 2.03662 A13 2.10882 0.00000 0.00003 0.00000 -0.00001 2.10882 A14 2.08865 -0.00001 -0.00005 -0.00004 -0.00007 2.08858 A15 2.08571 0.00001 0.00003 0.00003 0.00008 2.08579 A16 2.08946 0.00000 -0.00004 -0.00001 -0.00004 2.08941 A17 2.09654 0.00000 0.00000 -0.00004 -0.00004 2.09650 A18 2.09718 0.00001 0.00004 0.00005 0.00008 2.09727 A19 1.91357 0.00002 -0.00016 -0.00003 -0.00017 1.91340 A20 1.98386 -0.00004 0.00095 0.00008 0.00092 1.98478 A21 1.93696 0.00000 -0.00048 -0.00013 -0.00058 1.93639 A22 1.87509 0.00000 -0.00031 0.00005 -0.00025 1.87484 A23 1.85325 0.00000 0.00014 0.00002 0.00014 1.85339 A24 1.89558 0.00002 -0.00018 0.00002 -0.00010 1.89548 A25 1.92860 0.00000 0.00005 -0.00001 0.00009 1.92869 A26 2.00249 0.00002 -0.00123 -0.00001 -0.00151 2.00098 A27 1.95141 0.00000 0.00049 0.00007 0.00064 1.95205 A28 1.88176 0.00000 0.00105 -0.00005 0.00108 1.88284 A29 1.90899 0.00000 0.00001 -0.00003 -0.00004 1.90895 A30 1.78377 -0.00003 -0.00034 0.00002 -0.00022 1.78355 A31 1.69644 0.00000 0.00009 0.00009 0.00004 1.69648 A32 1.87790 0.00000 -0.00018 -0.00005 -0.00025 1.87766 A33 1.91717 -0.00002 -0.00081 -0.00020 -0.00098 1.91619 A34 2.05711 0.00001 -0.00165 -0.00010 -0.00197 2.05514 D1 0.00018 0.00000 0.00016 -0.00003 0.00012 0.00030 D2 3.13881 0.00000 0.00009 -0.00005 0.00005 3.13886 D3 -3.13928 0.00000 0.00013 -0.00001 0.00011 -3.13916 D4 -0.00065 0.00000 0.00006 -0.00002 0.00004 -0.00061 D5 -0.00197 0.00000 0.00000 0.00011 0.00011 -0.00186 D6 -3.14080 0.00000 -0.00004 0.00001 -0.00004 -3.14084 D7 3.13749 0.00000 0.00003 0.00009 0.00012 3.13761 D8 -0.00134 0.00000 -0.00001 -0.00002 -0.00003 -0.00137 D9 0.00016 0.00000 -0.00029 -0.00007 -0.00035 -0.00019 D10 -3.12189 0.00000 0.00001 0.00008 0.00009 -3.12180 D11 -3.13847 0.00000 -0.00023 -0.00006 -0.00028 -3.13875 D12 0.02267 0.00000 0.00007 0.00009 0.00016 0.02283 D13 0.00127 0.00000 0.00026 0.00009 0.00034 0.00161 D14 3.11333 0.00000 -0.00028 0.00002 -0.00028 3.11305 D15 3.12229 0.00000 -0.00006 -0.00006 -0.00013 3.12216 D16 -0.04883 -0.00001 -0.00060 -0.00014 -0.00076 -0.04959 D17 1.43120 0.00000 -0.00629 -0.00064 -0.00693 1.42427 D18 -2.75326 -0.00001 -0.00617 -0.00055 -0.00675 -2.76001 D19 -0.61059 -0.00001 -0.00607 -0.00057 -0.00665 -0.61725 D20 -1.69007 0.00001 -0.00597 -0.00049 -0.00646 -1.69653 D21 0.40865 0.00000 -0.00585 -0.00040 -0.00629 0.40237 D22 2.55132 0.00000 -0.00575 -0.00042 -0.00619 2.54513 D23 -0.00309 0.00000 -0.00011 -0.00002 -0.00012 -0.00321 D24 3.13623 0.00000 -0.00002 -0.00008 -0.00010 3.13613 D25 -3.11722 0.00000 0.00040 0.00006 0.00047 -3.11674 D26 0.02211 0.00000 0.00048 -0.00001 0.00049 0.02260 D27 -1.90215 -0.00001 0.00825 0.00067 0.00896 -1.89319 D28 0.22950 0.00001 0.00878 0.00059 0.00935 0.23884 D29 2.25031 -0.00001 0.00787 0.00066 0.00850 2.25881 D30 1.21069 -0.00001 0.00773 0.00060 0.00835 1.21904 D31 -2.94085 0.00000 0.00825 0.00052 0.00874 -2.93211 D32 -0.92004 -0.00001 0.00734 0.00059 0.00789 -0.91215 D33 0.00344 0.00000 -0.00003 -0.00009 -0.00011 0.00333 D34 -3.14091 0.00000 0.00002 0.00002 0.00003 -3.14088 D35 -3.13589 0.00000 -0.00011 -0.00002 -0.00012 -3.13601 D36 0.00294 0.00000 -0.00007 0.00008 0.00002 0.00296 D37 -0.79957 0.00001 0.00440 0.00043 0.00485 -0.79472 D38 1.18169 -0.00001 0.00350 0.00024 0.00374 1.18543 D39 1.32074 0.00000 0.00458 0.00048 0.00505 1.32579 D40 -2.98118 -0.00002 0.00368 0.00029 0.00394 -2.97725 D41 -2.96482 0.00002 0.00449 0.00053 0.00504 -2.95978 D42 -0.98355 0.00000 0.00359 0.00034 0.00392 -0.97963 D43 -0.84180 -0.00002 -0.00956 -0.00043 -0.00993 -0.85173 D44 1.31505 -0.00001 -0.00953 -0.00048 -0.01004 1.30501 D45 -2.95721 -0.00002 -0.00927 -0.00053 -0.00976 -2.96697 D46 1.06276 0.00002 0.00327 -0.00007 0.00310 1.06586 D47 -0.88654 0.00003 0.00365 0.00000 0.00363 -0.88291 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.017241 0.001800 NO RMS Displacement 0.004665 0.001200 NO Predicted change in Energy=-2.439339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.747857 -1.169085 0.435492 2 6 0 -6.435821 -0.883085 0.807111 3 6 0 -5.804264 0.299436 0.373791 4 6 0 -6.513736 1.195430 -0.443037 5 6 0 -7.838141 0.898282 -0.811057 6 6 0 -8.453310 -0.275016 -0.378725 7 1 0 -3.710047 -0.036188 0.117965 8 1 0 -8.224811 -2.085508 0.779249 9 1 0 -5.893254 -1.581156 1.442630 10 6 0 -4.391144 0.526744 0.789270 11 6 0 -5.952559 2.502838 -0.934565 12 1 0 -8.392213 1.594399 -1.440480 13 1 0 -9.478482 -0.494523 -0.670538 14 1 0 -6.442542 3.356235 -0.416886 15 16 0 -3.884235 2.277040 0.738006 16 8 0 -4.541739 2.643532 -0.772194 17 1 0 -4.210765 0.136222 1.810574 18 1 0 -6.075003 2.618484 -2.032819 19 8 0 -4.624652 2.982741 1.785447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393317 0.000000 3 C 2.436783 1.408895 0.000000 4 C 2.808166 2.426760 1.404765 0.000000 5 C 2.415790 2.785361 2.428814 1.406337 0.000000 6 C 1.399990 2.417895 2.813134 2.434810 1.393547 7 H 4.205732 2.936324 2.136313 3.113241 4.333298 8 H 1.088800 2.155709 3.422192 3.896962 3.403173 9 H 2.150274 1.088838 2.164939 3.413234 3.874184 10 C 3.777369 2.483675 1.490369 2.543839 3.818491 11 C 4.310820 3.838157 2.566860 1.505269 2.478966 12 H 3.401663 3.875186 3.415552 2.163966 1.089840 13 H 2.161805 3.404733 3.901393 3.420149 2.156472 14 H 4.786326 4.412488 3.221272 2.162136 2.853875 15 S 5.186026 4.062236 2.780303 3.078802 4.464745 16 O 5.125792 4.303345 2.898627 2.468626 3.730104 17 H 4.013190 2.645147 2.151795 3.391808 4.539993 18 H 4.820444 4.522872 3.353067 2.178296 2.749628 19 O 5.367909 4.379736 3.253365 3.424801 4.627452 6 7 8 9 10 6 C 0.000000 7 H 4.775174 0.000000 8 H 2.161249 5.002009 0.000000 9 H 3.402532 2.984637 2.476005 0.000000 10 C 4.302119 1.109700 4.639069 2.669543 0.000000 11 C 3.778781 3.547299 5.399371 4.725842 3.051978 12 H 2.150761 5.197138 4.300807 4.963998 4.703215 13 H 1.088262 5.840089 2.490945 4.301175 5.390272 14 H 4.150980 4.388750 5.849768 5.304465 3.697170 15 S 5.351311 2.401212 6.154196 4.406624 1.822943 16 O 4.896237 2.943636 6.191592 4.957826 2.634699 17 H 4.791799 1.773519 4.702369 2.432188 1.108200 18 H 4.094474 4.155258 5.887014 5.454242 3.895503 19 O 5.473139 3.568043 6.297676 4.749320 2.660605 11 12 13 14 15 11 C 0.000000 12 H 2.652004 0.000000 13 H 4.635301 2.477173 0.000000 14 H 1.111918 2.820112 4.910154 0.000000 15 S 2.669540 5.053086 6.400091 3.007220 0.000000 16 O 1.427085 4.046411 5.850569 2.060884 1.687404 17 H 4.021257 5.493646 5.856842 4.506760 2.416636 18 H 1.111093 2.601745 4.809396 1.814002 3.548735 19 O 3.064655 5.150594 6.456229 2.880016 1.464023 16 17 18 19 16 O 0.000000 17 H 3.614809 0.000000 18 H 1.985120 4.940514 0.000000 19 O 2.581369 2.876562 4.100653 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 2.958705 -0.860176 -0.128724 2 6 0 1.719373 -1.443714 0.125972 3 6 0 0.559360 -0.652692 0.242770 4 6 0 0.662985 0.740892 0.099423 5 6 0 1.918246 1.319860 -0.159228 6 6 0 3.060070 0.528857 -0.271151 7 1 0 -0.800095 -1.540818 1.630915 8 1 0 3.846947 -1.483377 -0.218895 9 1 0 1.646578 -2.524811 0.233200 10 6 0 -0.727245 -1.343102 0.541403 11 6 0 -0.512569 1.678469 0.169117 12 1 0 2.000198 2.400333 -0.275897 13 1 0 4.026170 0.988305 -0.470834 14 1 0 -0.745373 2.086833 -0.838555 15 16 0 -2.202083 -0.385563 0.060682 16 8 0 -1.706377 1.098188 0.693207 17 1 0 -0.770623 -2.332555 0.044204 18 1 0 -0.330682 2.517864 0.874000 19 8 0 -2.227791 -0.317329 -1.401525 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1499663 0.7367055 0.6154085 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 343.1193575781 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000658 -0.000243 0.000018 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081680413E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021001 0.000009586 0.000006850 2 6 -0.000021541 -0.000023961 0.000003310 3 6 -0.000044032 -0.000004235 -0.000027841 4 6 -0.000011807 0.000025728 -0.000000297 5 6 -0.000027243 -0.000028610 0.000008396 6 6 0.000014737 0.000018999 -0.000009396 7 1 -0.000033299 0.000023289 0.000026841 8 1 -0.000002206 0.000002212 -0.000003706 9 1 0.000000439 0.000002155 0.000000478 10 6 0.000098773 -0.000031118 0.000020267 11 6 -0.000027835 -0.000027513 -0.000045828 12 1 0.000003717 -0.000000708 0.000001775 13 1 0.000002745 -0.000002670 0.000003344 14 1 0.000005197 0.000009354 -0.000000811 15 16 0.000012094 -0.000019758 -0.000006819 16 8 0.000024045 0.000047160 0.000034320 17 1 -0.000009976 0.000004672 -0.000011759 18 1 -0.000004712 -0.000004473 0.000014492 19 8 -0.000000096 -0.000000109 -0.000013617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098773 RMS 0.000022959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058430 RMS 0.000011206 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -1.50D-07 DEPred=-2.44D-08 R= 6.17D+00 Trust test= 6.17D+00 RLast= 3.40D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00371 0.01048 0.01934 0.02042 Eigenvalues --- 0.02122 0.02149 0.02196 0.02224 0.02343 Eigenvalues --- 0.02542 0.04228 0.05132 0.05899 0.06698 Eigenvalues --- 0.08409 0.09654 0.10115 0.11471 0.12104 Eigenvalues --- 0.13314 0.15247 0.15968 0.16001 0.16006 Eigenvalues --- 0.16703 0.17408 0.19926 0.21997 0.22217 Eigenvalues --- 0.22767 0.23602 0.24243 0.24639 0.26564 Eigenvalues --- 0.33569 0.33663 0.33683 0.33721 0.36146 Eigenvalues --- 0.39916 0.41133 0.42569 0.46111 0.48254 Eigenvalues --- 0.48717 0.53169 0.55470 0.63265 0.67461 Eigenvalues --- 0.71980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-2.39929022D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98232 0.30267 -0.26205 -0.05035 0.02741 Iteration 1 RMS(Cart)= 0.00144919 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 -0.00003 -0.00003 -0.00006 2.63293 R2 2.64560 0.00000 -0.00001 0.00003 0.00001 2.64561 R3 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05753 R4 2.66243 0.00001 0.00000 0.00003 0.00004 2.66246 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05761 R6 2.65462 0.00002 0.00004 -0.00003 0.00001 2.65463 R7 2.81639 0.00006 0.00000 0.00007 0.00007 2.81646 R8 2.65759 0.00001 0.00002 0.00004 0.00005 2.65765 R9 2.84455 0.00001 -0.00005 0.00001 -0.00004 2.84451 R10 2.63342 -0.00002 -0.00004 -0.00002 -0.00006 2.63336 R11 2.05950 0.00000 0.00000 -0.00001 0.00000 2.05950 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09703 -0.00005 -0.00004 -0.00009 -0.00013 2.09690 R14 3.44486 0.00000 0.00010 -0.00005 0.00005 3.44491 R15 2.09419 -0.00001 -0.00008 -0.00004 -0.00012 2.09408 R16 2.10122 0.00000 -0.00002 0.00002 0.00000 2.10122 R17 2.69680 0.00004 0.00010 0.00001 0.00011 2.69691 R18 2.09966 -0.00001 -0.00004 0.00000 -0.00004 2.09962 R19 3.18873 0.00000 -0.00014 -0.00011 -0.00025 3.18848 R20 2.76660 -0.00001 -0.00004 -0.00001 -0.00004 2.76656 A1 2.09270 0.00001 0.00000 0.00000 0.00000 2.09270 A2 2.09562 0.00000 0.00003 0.00001 0.00004 2.09566 A3 2.09486 -0.00001 -0.00002 -0.00002 -0.00004 2.09482 A4 2.10874 -0.00001 -0.00001 -0.00002 -0.00003 2.10871 A5 2.08668 0.00000 0.00002 0.00002 0.00004 2.08672 A6 2.08777 0.00000 -0.00001 0.00001 -0.00001 2.08776 A7 2.08035 0.00000 0.00004 0.00003 0.00006 2.08041 A8 2.05703 -0.00001 0.00002 -0.00002 0.00000 2.05703 A9 2.14562 0.00001 -0.00005 -0.00001 -0.00006 2.14556 A10 2.08635 -0.00001 -0.00007 -0.00002 -0.00008 2.08627 A11 2.15985 0.00000 0.00014 0.00003 0.00017 2.16002 A12 2.03662 0.00002 -0.00007 -0.00001 -0.00008 2.03654 A13 2.10882 0.00000 0.00003 -0.00001 0.00003 2.10884 A14 2.08858 0.00000 -0.00004 0.00000 -0.00004 2.08854 A15 2.08579 0.00000 0.00001 0.00001 0.00001 2.08580 A16 2.08941 0.00001 0.00001 0.00001 0.00002 2.08944 A17 2.09650 -0.00001 -0.00003 -0.00002 -0.00005 2.09645 A18 2.09727 0.00000 0.00001 0.00001 0.00002 2.09729 A19 1.91340 0.00000 0.00013 -0.00002 0.00010 1.91350 A20 1.98478 -0.00001 -0.00038 -0.00003 -0.00040 1.98438 A21 1.93639 0.00000 0.00009 -0.00005 0.00004 1.93642 A22 1.87484 0.00000 -0.00001 0.00010 0.00009 1.87493 A23 1.85339 0.00000 0.00011 0.00001 0.00012 1.85351 A24 1.89548 0.00001 0.00010 -0.00001 0.00009 1.89557 A25 1.92869 0.00000 0.00008 0.00000 0.00008 1.92878 A26 2.00098 0.00000 0.00047 0.00002 0.00049 2.00146 A27 1.95205 0.00000 -0.00015 -0.00002 -0.00018 1.95187 A28 1.88284 -0.00001 -0.00038 -0.00002 -0.00040 1.88244 A29 1.90895 0.00000 0.00001 0.00000 0.00001 1.90896 A30 1.78355 0.00001 -0.00005 0.00002 -0.00003 1.78351 A31 1.69648 0.00001 0.00006 0.00011 0.00017 1.69665 A32 1.87766 0.00000 0.00003 -0.00005 -0.00002 1.87763 A33 1.91619 -0.00001 0.00015 0.00005 0.00019 1.91638 A34 2.05514 0.00001 0.00082 -0.00004 0.00078 2.05592 D1 0.00030 0.00000 -0.00002 -0.00002 -0.00004 0.00026 D2 3.13886 0.00000 -0.00003 -0.00004 -0.00007 3.13879 D3 -3.13916 0.00000 -0.00001 -0.00003 -0.00004 -3.13920 D4 -0.00061 0.00000 -0.00002 -0.00004 -0.00007 -0.00067 D5 -0.00186 0.00000 -0.00001 0.00003 0.00001 -0.00185 D6 -3.14084 0.00000 0.00003 0.00002 0.00005 -3.14078 D7 3.13761 0.00000 -0.00002 0.00003 0.00001 3.13762 D8 -0.00137 0.00000 0.00002 0.00003 0.00005 -0.00132 D9 -0.00019 0.00000 -0.00001 0.00000 -0.00001 -0.00020 D10 -3.12180 0.00000 -0.00020 -0.00001 -0.00020 -3.12200 D11 -3.13875 0.00000 0.00001 0.00001 0.00002 -3.13873 D12 0.02283 0.00000 -0.00018 0.00001 -0.00017 0.02266 D13 0.00161 0.00000 0.00006 0.00002 0.00008 0.00170 D14 3.11305 0.00000 0.00031 0.00009 0.00040 3.11345 D15 3.12216 0.00000 0.00026 0.00003 0.00029 3.12245 D16 -0.04959 0.00000 0.00051 0.00009 0.00060 -0.04899 D17 1.42427 0.00000 0.00209 -0.00024 0.00185 1.42612 D18 -2.76001 0.00000 0.00191 -0.00015 0.00176 -2.75825 D19 -0.61725 0.00000 0.00182 -0.00021 0.00161 -0.61563 D20 -1.69653 0.00000 0.00190 -0.00025 0.00164 -1.69489 D21 0.40237 0.00000 0.00171 -0.00016 0.00156 0.40392 D22 2.54513 0.00000 0.00163 -0.00022 0.00141 2.54654 D23 -0.00321 0.00000 -0.00009 -0.00002 -0.00011 -0.00332 D24 3.13613 0.00000 -0.00006 -0.00002 -0.00008 3.13605 D25 -3.11674 0.00000 -0.00033 -0.00008 -0.00041 -3.11715 D26 0.02260 0.00000 -0.00029 -0.00008 -0.00037 0.02222 D27 -1.89319 0.00000 -0.00317 0.00000 -0.00317 -1.89637 D28 0.23884 -0.00001 -0.00327 -0.00002 -0.00328 0.23556 D29 2.25881 0.00000 -0.00313 0.00001 -0.00312 2.25568 D30 1.21904 0.00000 -0.00293 0.00006 -0.00287 1.21617 D31 -2.93211 -0.00001 -0.00303 0.00005 -0.00298 -2.93509 D32 -0.91215 0.00000 -0.00289 0.00007 -0.00282 -0.91496 D33 0.00333 0.00000 0.00007 -0.00001 0.00006 0.00339 D34 -3.14088 0.00000 0.00002 0.00000 0.00002 -3.14086 D35 -3.13601 0.00000 0.00003 0.00000 0.00003 -3.13599 D36 0.00296 0.00000 -0.00001 0.00000 -0.00001 0.00295 D37 -0.79472 0.00001 -0.00125 0.00009 -0.00116 -0.79588 D38 1.18543 0.00000 -0.00106 0.00017 -0.00089 1.18454 D39 1.32579 0.00000 -0.00134 0.00011 -0.00123 1.32456 D40 -2.97725 -0.00001 -0.00115 0.00019 -0.00096 -2.97820 D41 -2.95978 0.00001 -0.00117 0.00017 -0.00100 -2.96078 D42 -0.97963 0.00000 -0.00097 0.00025 -0.00072 -0.98036 D43 -0.85173 0.00002 0.00340 0.00004 0.00344 -0.84829 D44 1.30501 0.00001 0.00353 0.00004 0.00358 1.30859 D45 -2.96697 0.00001 0.00337 0.00005 0.00342 -2.96355 D46 1.06586 -0.00001 -0.00118 -0.00005 -0.00123 1.06464 D47 -0.88291 -0.00001 -0.00128 -0.00005 -0.00133 -0.88424 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006099 0.001800 NO RMS Displacement 0.001449 0.001200 NO Predicted change in Energy=-8.790481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.747872 -1.168784 0.435927 2 6 0 -6.435685 -0.883049 0.807101 3 6 0 -5.804042 0.299346 0.373495 4 6 0 -6.513551 1.195475 -0.443163 5 6 0 -7.838190 0.898564 -0.810639 6 6 0 -8.453416 -0.274578 -0.378071 7 1 0 -3.709726 -0.034971 0.116309 8 1 0 -8.224932 -2.085093 0.779830 9 1 0 -5.893038 -1.581166 1.442503 10 6 0 -4.390790 0.526547 0.788717 11 6 0 -5.952264 2.502534 -0.935433 12 1 0 -8.392347 1.594792 -1.439866 13 1 0 -9.478738 -0.493903 -0.669479 14 1 0 -6.443900 3.356410 -0.420113 15 16 0 -3.885208 2.277317 0.739660 16 8 0 -4.541889 2.645167 -0.770422 17 1 0 -4.209836 0.134708 1.809349 18 1 0 -6.072583 2.616306 -2.034096 19 8 0 -4.626569 2.981198 1.787628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.436755 1.408916 0.000000 4 C 2.808214 2.426826 1.404771 0.000000 5 C 2.415784 2.785364 2.428785 1.406366 0.000000 6 C 1.399996 2.417873 2.813081 2.434825 1.393514 7 H 4.206461 2.937224 2.136369 3.112626 4.333006 8 H 1.088797 2.155704 3.422187 3.897007 3.403142 9 H 2.150271 1.088838 2.164953 3.413284 3.874187 10 C 3.777381 2.483726 1.490407 2.543837 3.818495 11 C 4.310847 3.838267 2.566963 1.505249 2.478912 12 H 3.401661 3.875188 3.415521 2.163966 1.089839 13 H 2.161778 3.404688 3.901337 3.420169 2.156453 14 H 4.786494 4.413517 3.222557 2.162180 2.852641 15 S 5.185367 4.061698 2.779995 3.078577 4.464353 16 O 5.126385 4.303876 2.899044 2.469039 3.730662 17 H 4.012864 2.644756 2.151807 3.392070 4.540128 18 H 4.820218 4.522137 3.352151 2.178137 2.750427 19 O 5.365815 4.377983 3.252468 3.424315 4.626323 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 2.476046 0.000000 10 C 4.302107 1.109632 4.639115 2.669577 0.000000 11 C 3.778725 3.545993 5.399395 4.725959 3.052118 12 H 2.150740 5.196610 4.300771 4.964001 4.703211 13 H 1.088259 5.840341 2.490866 4.301146 5.390257 14 H 4.150180 4.389182 5.849948 5.305888 3.699278 15 S 5.350702 2.401257 6.153490 4.406049 1.822969 16 O 4.896825 2.943115 6.192209 4.958279 2.634824 17 H 4.791690 1.773495 4.701959 2.431454 1.108138 18 H 4.094874 4.151699 5.886760 5.453233 3.894072 19 O 5.471297 3.568079 6.295330 4.747444 2.660588 11 12 13 14 15 11 C 0.000000 12 H 2.651877 0.000000 13 H 4.635233 2.477173 0.000000 14 H 1.111919 2.817737 4.908904 0.000000 15 S 2.670090 5.052769 6.399446 3.009388 0.000000 16 O 1.427141 4.046909 5.851191 2.060637 1.687273 17 H 4.022000 5.493873 5.856711 4.510089 2.416690 18 H 1.111072 2.603441 4.810143 1.813993 3.548696 19 O 3.066211 5.149750 6.454242 2.884024 1.464002 16 17 18 19 16 O 0.000000 17 H 3.614952 0.000000 18 H 1.985127 4.939658 0.000000 19 O 2.581415 2.876916 4.102398 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 2.958279 -0.860388 -0.128903 2 6 0 1.719042 -1.443682 0.126651 3 6 0 0.559189 -0.652441 0.243788 4 6 0 0.662856 0.741093 0.099921 5 6 0 1.918087 1.319764 -0.159692 6 6 0 3.059719 0.528586 -0.271911 7 1 0 -0.800821 -1.538437 1.632837 8 1 0 3.846429 -1.483683 -0.219303 9 1 0 1.646135 -2.524733 0.234270 10 6 0 -0.727436 -1.342605 0.543091 11 6 0 -0.512343 1.679024 0.170377 12 1 0 2.000102 2.400181 -0.276841 13 1 0 4.025777 0.987801 -0.472314 14 1 0 -0.743962 2.089707 -0.836628 15 16 0 -2.201854 -0.385613 0.059898 16 8 0 -1.707380 1.098688 0.691749 17 1 0 -0.770524 -2.332798 0.047480 18 1 0 -0.330648 2.516760 0.877247 19 8 0 -2.226018 -0.318825 -1.402380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491083 0.7368522 0.6155272 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 343.1194135691 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\at3815PM6minDApdtendo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000174 0.000075 -0.000007 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) = -0.780082646414E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011508 -0.000000411 0.000005198 2 6 -0.000006907 -0.000005318 0.000002293 3 6 -0.000027560 0.000000065 -0.000014945 4 6 0.000011534 -0.000003970 0.000010477 5 6 -0.000010544 -0.000006940 -0.000001934 6 6 0.000002267 0.000011648 -0.000005698 7 1 -0.000018269 0.000008564 0.000014632 8 1 -0.000001578 -0.000000810 -0.000001000 9 1 0.000000706 0.000002136 -0.000000453 10 6 0.000036888 0.000000306 -0.000018863 11 6 0.000003581 -0.000005465 -0.000006853 12 1 0.000001563 0.000000134 0.000000811 13 1 -0.000001103 -0.000001351 0.000000615 14 1 0.000001477 0.000001257 0.000002014 15 16 -0.000000497 0.000000098 0.000009496 16 8 -0.000001751 0.000005245 0.000007522 17 1 0.000001285 -0.000002139 0.000006391 18 1 -0.000004909 -0.000000651 -0.000001446 19 8 0.000002308 -0.000002398 -0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036888 RMS 0.000008984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024413 RMS 0.000004084 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -9.66D-08 DEPred=-8.79D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.10D-02 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00391 0.01041 0.01931 0.02043 Eigenvalues --- 0.02122 0.02149 0.02197 0.02223 0.02340 Eigenvalues --- 0.02541 0.04226 0.05078 0.05863 0.06448 Eigenvalues --- 0.08424 0.09681 0.10031 0.11444 0.12102 Eigenvalues --- 0.13389 0.14660 0.15969 0.15999 0.16002 Eigenvalues --- 0.16577 0.17297 0.19861 0.21930 0.22008 Eigenvalues --- 0.22753 0.23536 0.23999 0.24669 0.26411 Eigenvalues --- 0.33263 0.33662 0.33683 0.33731 0.34136 Eigenvalues --- 0.39372 0.39927 0.41957 0.45959 0.47887 Eigenvalues --- 0.48603 0.53240 0.55354 0.62138 0.67512 Eigenvalues --- 0.69005 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.82724102D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10953 -0.01676 -0.13651 0.01160 0.03214 Iteration 1 RMS(Cart)= 0.00041610 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00001 -0.00002 -0.00001 -0.00003 2.63291 R2 2.64561 0.00001 0.00002 0.00001 0.00003 2.64564 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66246 0.00000 0.00002 0.00000 0.00001 2.66248 R5 2.05761 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65463 -0.00001 -0.00001 -0.00002 -0.00003 2.65460 R7 2.81646 0.00002 0.00002 0.00002 0.00004 2.81650 R8 2.65765 0.00001 0.00002 0.00001 0.00003 2.65768 R9 2.84451 0.00000 0.00001 -0.00001 0.00000 2.84451 R10 2.63336 -0.00001 -0.00001 -0.00001 -0.00003 2.63333 R11 2.05950 0.00000 0.00000 0.00000 0.00000 2.05950 R12 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09690 -0.00002 -0.00005 -0.00002 -0.00007 2.09683 R14 3.44491 0.00000 0.00003 -0.00002 0.00001 3.44492 R15 2.09408 0.00001 -0.00001 0.00002 0.00000 2.09408 R16 2.10122 0.00000 0.00000 0.00001 0.00001 2.10123 R17 2.69691 0.00000 0.00000 0.00000 0.00001 2.69691 R18 2.09962 0.00000 -0.00001 0.00000 -0.00001 2.09962 R19 3.18848 0.00000 0.00002 -0.00002 0.00000 3.18849 R20 2.76656 -0.00001 -0.00002 -0.00001 -0.00002 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A2 2.09566 0.00000 0.00002 0.00000 0.00002 2.09568 A3 2.09482 0.00000 -0.00002 -0.00001 -0.00002 2.09480 A4 2.10871 0.00000 -0.00001 -0.00001 -0.00002 2.10869 A5 2.08672 0.00000 0.00002 0.00001 0.00003 2.08675 A6 2.08776 0.00000 -0.00001 0.00000 -0.00001 2.08774 A7 2.08041 0.00000 0.00002 0.00001 0.00003 2.08044 A8 2.05703 0.00000 0.00003 0.00001 0.00003 2.05706 A9 2.14556 0.00000 -0.00005 -0.00002 -0.00006 2.14551 A10 2.08627 0.00000 -0.00001 0.00000 -0.00001 2.08626 A11 2.16002 0.00000 0.00002 0.00001 0.00004 2.16006 A12 2.03654 0.00000 -0.00001 -0.00001 -0.00003 2.03651 A13 2.10884 0.00000 0.00000 -0.00001 -0.00001 2.10884 A14 2.08854 0.00000 -0.00001 0.00000 -0.00001 2.08852 A15 2.08580 0.00000 0.00002 0.00001 0.00002 2.08583 A16 2.08944 0.00000 0.00001 0.00000 0.00001 2.08945 A17 2.09645 0.00000 -0.00002 0.00000 -0.00003 2.09643 A18 2.09729 0.00000 0.00002 0.00000 0.00002 2.09731 A19 1.91350 0.00000 0.00002 -0.00002 0.00000 1.91350 A20 1.98438 0.00000 -0.00011 0.00000 -0.00010 1.98427 A21 1.93642 0.00000 0.00002 0.00001 0.00002 1.93645 A22 1.87493 0.00000 0.00000 0.00004 0.00004 1.87497 A23 1.85351 0.00000 0.00002 0.00000 0.00002 1.85352 A24 1.89557 0.00000 0.00006 -0.00002 0.00003 1.89560 A25 1.92878 0.00000 0.00001 -0.00002 -0.00001 1.92877 A26 2.00146 0.00000 0.00011 0.00000 0.00013 2.00159 A27 1.95187 0.00000 -0.00005 0.00001 -0.00004 1.95183 A28 1.88244 0.00000 -0.00009 -0.00003 -0.00012 1.88232 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90896 A30 1.78351 0.00000 0.00001 0.00004 0.00004 1.78355 A31 1.69665 0.00000 -0.00003 -0.00001 -0.00004 1.69662 A32 1.87763 0.00000 0.00002 0.00002 0.00004 1.87767 A33 1.91638 0.00000 0.00007 -0.00003 0.00004 1.91642 A34 2.05592 0.00000 0.00014 0.00002 0.00017 2.05609 D1 0.00026 0.00000 -0.00002 0.00000 -0.00002 0.00024 D2 3.13879 0.00000 -0.00002 0.00001 -0.00002 3.13878 D3 -3.13920 0.00000 -0.00002 -0.00001 -0.00003 -3.13923 D4 -0.00067 0.00000 -0.00002 0.00000 -0.00002 -0.00070 D5 -0.00185 0.00000 0.00001 -0.00002 0.00000 -0.00185 D6 -3.14078 0.00000 0.00002 -0.00001 0.00001 -3.14078 D7 3.13762 0.00000 0.00002 -0.00001 0.00000 3.13762 D8 -0.00132 0.00000 0.00002 -0.00001 0.00001 -0.00130 D9 -0.00020 0.00000 0.00000 0.00004 0.00004 -0.00016 D10 -3.12200 0.00000 -0.00002 0.00004 0.00002 -3.12199 D11 -3.13873 0.00000 0.00000 0.00003 0.00003 -3.13869 D12 0.02266 0.00000 -0.00002 0.00003 0.00001 0.02267 D13 0.00170 0.00000 0.00002 -0.00006 -0.00003 0.00167 D14 3.11345 0.00000 0.00006 -0.00006 0.00000 3.11345 D15 3.12245 0.00000 0.00005 -0.00005 0.00000 3.12244 D16 -0.04899 0.00000 0.00008 -0.00005 0.00003 -0.04896 D17 1.42612 0.00000 0.00060 0.00006 0.00066 1.42678 D18 -2.75825 0.00000 0.00054 0.00010 0.00064 -2.75761 D19 -0.61563 0.00000 0.00055 0.00007 0.00062 -0.61501 D20 -1.69489 0.00000 0.00057 0.00006 0.00063 -1.69426 D21 0.40392 0.00000 0.00052 0.00009 0.00061 0.40454 D22 2.54654 0.00000 0.00053 0.00007 0.00060 2.54714 D23 -0.00332 0.00000 -0.00003 0.00004 0.00000 -0.00332 D24 3.13605 0.00000 -0.00003 0.00003 -0.00001 3.13605 D25 -3.11715 0.00000 -0.00006 0.00003 -0.00003 -3.11718 D26 0.02222 0.00000 -0.00006 0.00003 -0.00004 0.02219 D27 -1.89637 0.00000 -0.00075 0.00002 -0.00073 -1.89710 D28 0.23556 0.00000 -0.00078 -0.00003 -0.00080 0.23476 D29 2.25568 0.00000 -0.00072 0.00003 -0.00070 2.25499 D30 1.21617 0.00000 -0.00072 0.00002 -0.00070 1.21547 D31 -2.93509 0.00000 -0.00075 -0.00003 -0.00077 -2.93586 D32 -0.91496 0.00000 -0.00069 0.00003 -0.00066 -0.91563 D33 0.00339 0.00000 0.00001 0.00000 0.00001 0.00340 D34 -3.14086 0.00000 0.00001 -0.00001 0.00000 -3.14085 D35 -3.13599 0.00000 0.00001 0.00001 0.00002 -3.13596 D36 0.00295 0.00000 0.00001 0.00000 0.00001 0.00296 D37 -0.79588 0.00000 -0.00042 -0.00006 -0.00048 -0.79636 D38 1.18454 0.00000 -0.00035 -0.00009 -0.00044 1.18410 D39 1.32456 0.00000 -0.00046 -0.00006 -0.00052 1.32405 D40 -2.97820 0.00000 -0.00039 -0.00009 -0.00048 -2.97868 D41 -2.96078 0.00000 -0.00041 -0.00005 -0.00046 -2.96124 D42 -0.98036 0.00000 -0.00034 -0.00008 -0.00042 -0.98078 D43 -0.84829 0.00000 0.00079 0.00005 0.00084 -0.84746 D44 1.30859 0.00000 0.00082 0.00000 0.00082 1.30941 D45 -2.96355 0.00000 0.00078 0.00001 0.00079 -2.96276 D46 1.06464 0.00000 -0.00022 -0.00001 -0.00022 1.06442 D47 -0.88424 0.00000 -0.00025 -0.00001 -0.00026 -0.88449 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001447 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-3.901430D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0725 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0245 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.82 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5601 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6197 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1986 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8594 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7599 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6851 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8278 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5078 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.716 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.118 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1659 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6356 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6964 -DE/DX = 0.0 ! ! A21 A(3,10,17) 110.9489 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4256 -DE/DX = 0.0 ! ! A23 A(7,10,17) 106.1981 -DE/DX = 0.0 ! ! A24 A(15,10,17) 108.6082 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5107 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6754 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8341 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8557 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1878 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2111 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5804 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8004 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0151 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.863 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1057 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9537 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7725 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0755 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8357 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2981 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0973 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3876 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.903 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7106 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0362 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -35.2731 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1102 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1431 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 145.9061 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1903 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6826 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5995 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2734 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6537 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4966 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2412 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6815 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.1682 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4236 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1943 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6788 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1691 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6004 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) 67.8692 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.892 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) -170.6384 -DE/DX = 0.0 ! ! D41 D(17,10,15,16) -169.6401 -DE/DX = 0.0 ! ! D42 D(17,10,15,19) -56.1704 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.6036 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.9766 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7992 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 60.9992 -DE/DX = 0.0 ! ! D47 D(19,15,16,11) -50.6632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.747872 -1.168784 0.435927 2 6 0 -6.435685 -0.883049 0.807101 3 6 0 -5.804042 0.299346 0.373495 4 6 0 -6.513551 1.195475 -0.443163 5 6 0 -7.838190 0.898564 -0.810639 6 6 0 -8.453416 -0.274578 -0.378071 7 1 0 -3.709726 -0.034971 0.116309 8 1 0 -8.224932 -2.085093 0.779830 9 1 0 -5.893038 -1.581166 1.442503 10 6 0 -4.390790 0.526547 0.788717 11 6 0 -5.952264 2.502534 -0.935433 12 1 0 -8.392347 1.594792 -1.439866 13 1 0 -9.478738 -0.493903 -0.669479 14 1 0 -6.443900 3.356410 -0.420113 15 16 0 -3.885208 2.277317 0.739660 16 8 0 -4.541889 2.645167 -0.770422 17 1 0 -4.209836 0.134708 1.809349 18 1 0 -6.072583 2.616306 -2.034096 19 8 0 -4.626569 2.981198 1.787628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.436755 1.408916 0.000000 4 C 2.808214 2.426826 1.404771 0.000000 5 C 2.415784 2.785364 2.428785 1.406366 0.000000 6 C 1.399996 2.417873 2.813081 2.434825 1.393514 7 H 4.206461 2.937224 2.136369 3.112626 4.333006 8 H 1.088797 2.155704 3.422187 3.897007 3.403142 9 H 2.150271 1.088838 2.164953 3.413284 3.874187 10 C 3.777381 2.483726 1.490407 2.543837 3.818495 11 C 4.310847 3.838267 2.566963 1.505249 2.478912 12 H 3.401661 3.875188 3.415521 2.163966 1.089839 13 H 2.161778 3.404688 3.901337 3.420169 2.156453 14 H 4.786494 4.413517 3.222557 2.162180 2.852641 15 S 5.185367 4.061698 2.779995 3.078577 4.464353 16 O 5.126385 4.303876 2.899044 2.469039 3.730662 17 H 4.012864 2.644756 2.151807 3.392070 4.540128 18 H 4.820218 4.522137 3.352151 2.178137 2.750427 19 O 5.365815 4.377983 3.252468 3.424315 4.626323 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 2.476046 0.000000 10 C 4.302107 1.109632 4.639115 2.669577 0.000000 11 C 3.778725 3.545993 5.399395 4.725959 3.052118 12 H 2.150740 5.196610 4.300771 4.964001 4.703211 13 H 1.088259 5.840341 2.490866 4.301146 5.390257 14 H 4.150180 4.389182 5.849948 5.305888 3.699278 15 S 5.350702 2.401257 6.153490 4.406049 1.822969 16 O 4.896825 2.943115 6.192209 4.958279 2.634824 17 H 4.791690 1.773495 4.701959 2.431454 1.108138 18 H 4.094874 4.151699 5.886760 5.453233 3.894072 19 O 5.471297 3.568079 6.295330 4.747444 2.660588 11 12 13 14 15 11 C 0.000000 12 H 2.651877 0.000000 13 H 4.635233 2.477173 0.000000 14 H 1.111919 2.817737 4.908904 0.000000 15 S 2.670090 5.052769 6.399446 3.009388 0.000000 16 O 1.427141 4.046909 5.851191 2.060637 1.687273 17 H 4.022000 5.493873 5.856711 4.510089 2.416690 18 H 1.111072 2.603441 4.810143 1.813993 3.548696 19 O 3.066211 5.149750 6.454242 2.884024 1.464002 16 17 18 19 16 O 0.000000 17 H 3.614952 0.000000 18 H 1.985127 4.939658 0.000000 19 O 2.581415 2.876916 4.102398 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 2.958279 -0.860388 -0.128903 2 6 0 1.719042 -1.443682 0.126651 3 6 0 0.559189 -0.652441 0.243788 4 6 0 0.662856 0.741093 0.099921 5 6 0 1.918087 1.319764 -0.159692 6 6 0 3.059719 0.528586 -0.271911 7 1 0 -0.800821 -1.538437 1.632837 8 1 0 3.846429 -1.483683 -0.219303 9 1 0 1.646135 -2.524733 0.234270 10 6 0 -0.727436 -1.342605 0.543091 11 6 0 -0.512343 1.679024 0.170377 12 1 0 2.000102 2.400181 -0.276841 13 1 0 4.025777 0.987801 -0.472314 14 1 0 -0.743962 2.089707 -0.836628 15 16 0 -2.201854 -0.385613 0.059898 16 8 0 -1.707380 1.098688 0.691749 17 1 0 -0.770524 -2.332798 0.047480 18 1 0 -0.330648 2.516760 0.877247 19 8 0 -2.226018 -0.318825 -1.402380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491083 0.7368522 0.6155272 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59021 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896921 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142140 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158023 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 0.805161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847930 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019448 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852891 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784096 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572214 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 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 6.691617 Mulliken charges: 1 1 C -0.119031 2 C -0.201254 3 C 0.103079 4 C -0.092840 5 C -0.142140 6 C -0.158023 7 H 0.194839 8 H 0.145598 9 H 0.152070 10 C -0.606978 11 C -0.019448 12 H 0.147640 13 H 0.149182 14 H 0.147109 15 S 1.215904 16 O -0.572214 17 H 0.192896 18 H 0.155229 19 O -0.691617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026566 2 C -0.049184 3 C 0.103079 4 C -0.092840 5 C 0.005500 6 C -0.008841 10 C -0.219243 11 C 0.282890 15 S 1.215904 16 O -0.572214 19 O -0.691617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4449 Y= -0.9239 Z= 2.6659 Tot= 3.1699 N-N= 3.431194135691D+02 E-N=-6.145694252029D+02 KE=-3.440775172819D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|AT3815|02-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-7.7478717293,-1.1687835358,0.4359266116|C,-6.435 6847738,-0.88304899,0.8071010651|C,-5.8040419369,0.2993455212,0.373495 382|C,-6.5135505277,1.1954751994,-0.4431629089|C,-7.8381899579,0.89856 42416,-0.8106391532|C,-8.4534158373,-0.2745780013,-0.378071451|H,-3.70 97256145,-0.0349707658,0.1163087912|H,-8.2249315322,-2.0850932716,0.77 98299689|H,-5.8930379416,-1.5811663461,1.4425026311|C,-4.390789633,0.5 265466913,0.7887173339|C,-5.952264337,2.5025335703,-0.9354331693|H,-8. 3923471301,1.5947918601,-1.4398661996|H,-9.4787383899,-0.4939025216,-0 .669478583|H,-6.4438995852,3.3564099144,-0.4201130676|S,-3.8852081914, 2.2773172421,0.7396598662|O,-4.541888986,2.6451673214,-0.7704217972|H, -4.2098359386,0.1347078706,1.8093485943|H,-6.0725827909,2.6163059215,- 2.03409575|O,-4.6265693665,2.9811982982,1.7876277655||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0780083|RMSD=7.371e-009|RMSF=8.984e-006|Dipol e=0.2353414,-1.052417,-0.6264102|PG=C01 [X(C8H8O2S1)]||@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:24:15 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\at3815PM6minDApdtendo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.7478717293,-1.1687835358,0.4359266116 C,0,-6.4356847738,-0.88304899,0.8071010651 C,0,-5.8040419369,0.2993455212,0.373495382 C,0,-6.5135505277,1.1954751994,-0.4431629089 C,0,-7.8381899579,0.8985642416,-0.8106391532 C,0,-8.4534158373,-0.2745780013,-0.378071451 H,0,-3.7097256145,-0.0349707658,0.1163087912 H,0,-8.2249315322,-2.0850932716,0.7798299689 H,0,-5.8930379416,-1.5811663461,1.4425026311 C,0,-4.390789633,0.5265466913,0.7887173339 C,0,-5.952264337,2.5025335703,-0.9354331693 H,0,-8.3923471301,1.5947918601,-1.4398661996 H,0,-9.4787383899,-0.4939025216,-0.669478583 H,0,-6.4438995852,3.3564099144,-0.4201130676 S,0,-3.8852081914,2.2773172421,0.7396598662 O,0,-4.541888986,2.6451673214,-0.7704217972 H,0,-4.2098359386,0.1347078706,1.8093485943 H,0,-6.0725827909,2.6163059215,-2.03409575 O,0,-4.6265693665,2.9811982982,1.7876277655 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1081 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0725 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0245 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.82 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5601 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6197 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1986 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8594 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9317 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5344 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7599 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6851 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8278 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5078 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.716 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.118 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1659 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6356 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6964 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 110.9489 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4256 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 106.1981 calculate D2E/DX2 analytically ! ! A24 A(15,10,17) 108.6082 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5107 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6754 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8341 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8557 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3756 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1878 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2111 calculate D2E/DX2 analytically ! ! A32 A(10,15,19) 107.5804 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.8004 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7955 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0151 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8396 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.863 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0386 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1057 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9537 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7725 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0755 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0114 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8776 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8357 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2981 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0973 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3876 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.903 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8067 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7106 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0362 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) -35.2731 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1102 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1431 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) 145.9061 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1903 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6826 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.5995 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.2734 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.6537 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4966 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.2412 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6815 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.1682 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4236 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1943 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9578 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6788 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1691 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6004 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,19) 67.8692 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.892 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,19) -170.6384 calculate D2E/DX2 analytically ! ! D41 D(17,10,15,16) -169.6401 calculate D2E/DX2 analytically ! ! D42 D(17,10,15,19) -56.1704 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.6036 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 74.9766 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.7992 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 60.9992 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,11) -50.6632 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 -7.747872 -1.168784 0.435927 2 6 0 -6.435685 -0.883049 0.807101 3 6 0 -5.804042 0.299346 0.373495 4 6 0 -6.513551 1.195475 -0.443163 5 6 0 -7.838190 0.898564 -0.810639 6 6 0 -8.453416 -0.274578 -0.378071 7 1 0 -3.709726 -0.034971 0.116309 8 1 0 -8.224932 -2.085093 0.779830 9 1 0 -5.893038 -1.581166 1.442503 10 6 0 -4.390790 0.526547 0.788717 11 6 0 -5.952264 2.502534 -0.935433 12 1 0 -8.392347 1.594792 -1.439866 13 1 0 -9.478738 -0.493903 -0.669479 14 1 0 -6.443900 3.356410 -0.420113 15 16 0 -3.885208 2.277317 0.739660 16 8 0 -4.541889 2.645167 -0.770422 17 1 0 -4.209836 0.134708 1.809349 18 1 0 -6.072583 2.616306 -2.034096 19 8 0 -4.626569 2.981198 1.787628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.436755 1.408916 0.000000 4 C 2.808214 2.426826 1.404771 0.000000 5 C 2.415784 2.785364 2.428785 1.406366 0.000000 6 C 1.399996 2.417873 2.813081 2.434825 1.393514 7 H 4.206461 2.937224 2.136369 3.112626 4.333006 8 H 1.088797 2.155704 3.422187 3.897007 3.403142 9 H 2.150271 1.088838 2.164953 3.413284 3.874187 10 C 3.777381 2.483726 1.490407 2.543837 3.818495 11 C 4.310847 3.838267 2.566963 1.505249 2.478912 12 H 3.401661 3.875188 3.415521 2.163966 1.089839 13 H 2.161778 3.404688 3.901337 3.420169 2.156453 14 H 4.786494 4.413517 3.222557 2.162180 2.852641 15 S 5.185367 4.061698 2.779995 3.078577 4.464353 16 O 5.126385 4.303876 2.899044 2.469039 3.730662 17 H 4.012864 2.644756 2.151807 3.392070 4.540128 18 H 4.820218 4.522137 3.352151 2.178137 2.750427 19 O 5.365815 4.377983 3.252468 3.424315 4.626323 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 2.476046 0.000000 10 C 4.302107 1.109632 4.639115 2.669577 0.000000 11 C 3.778725 3.545993 5.399395 4.725959 3.052118 12 H 2.150740 5.196610 4.300771 4.964001 4.703211 13 H 1.088259 5.840341 2.490866 4.301146 5.390257 14 H 4.150180 4.389182 5.849948 5.305888 3.699278 15 S 5.350702 2.401257 6.153490 4.406049 1.822969 16 O 4.896825 2.943115 6.192209 4.958279 2.634824 17 H 4.791690 1.773495 4.701959 2.431454 1.108138 18 H 4.094874 4.151699 5.886760 5.453233 3.894072 19 O 5.471297 3.568079 6.295330 4.747444 2.660588 11 12 13 14 15 11 C 0.000000 12 H 2.651877 0.000000 13 H 4.635233 2.477173 0.000000 14 H 1.111919 2.817737 4.908904 0.000000 15 S 2.670090 5.052769 6.399446 3.009388 0.000000 16 O 1.427141 4.046909 5.851191 2.060637 1.687273 17 H 4.022000 5.493873 5.856711 4.510089 2.416690 18 H 1.111072 2.603441 4.810143 1.813993 3.548696 19 O 3.066211 5.149750 6.454242 2.884024 1.464002 16 17 18 19 16 O 0.000000 17 H 3.614952 0.000000 18 H 1.985127 4.939658 0.000000 19 O 2.581415 2.876916 4.102398 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 2.958279 -0.860388 -0.128903 2 6 0 1.719042 -1.443682 0.126651 3 6 0 0.559189 -0.652441 0.243788 4 6 0 0.662856 0.741093 0.099921 5 6 0 1.918087 1.319764 -0.159692 6 6 0 3.059719 0.528586 -0.271911 7 1 0 -0.800821 -1.538437 1.632837 8 1 0 3.846429 -1.483683 -0.219303 9 1 0 1.646135 -2.524733 0.234270 10 6 0 -0.727436 -1.342605 0.543091 11 6 0 -0.512343 1.679024 0.170377 12 1 0 2.000102 2.400181 -0.276841 13 1 0 4.025777 0.987801 -0.472314 14 1 0 -0.743962 2.089707 -0.836628 15 16 0 -2.201854 -0.385613 0.059898 16 8 0 -1.707380 1.098688 0.691749 17 1 0 -0.770524 -2.332798 0.047480 18 1 0 -0.330648 2.516760 0.877247 19 8 0 -2.226018 -0.318825 -1.402380 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491083 0.7368522 0.6155272 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 343.1194135691 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\at3815PM6minDApdtendo.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) = -0.780082646405E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59021 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04945 Alpha virt. eigenvalues -- 0.09007 0.11161 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17825 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119031 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896921 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092840 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142140 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158023 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 0.805161 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847930 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606978 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019448 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852891 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784096 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572214 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.807104 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 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 6.691617 Mulliken charges: 1 1 C -0.119031 2 C -0.201254 3 C 0.103079 4 C -0.092840 5 C -0.142140 6 C -0.158023 7 H 0.194839 8 H 0.145598 9 H 0.152070 10 C -0.606978 11 C -0.019448 12 H 0.147640 13 H 0.149182 14 H 0.147109 15 S 1.215904 16 O -0.572214 17 H 0.192896 18 H 0.155229 19 O -0.691617 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026567 2 C -0.049184 3 C 0.103079 4 C -0.092840 5 C 0.005500 6 C -0.008841 10 C -0.219243 11 C 0.282890 15 S 1.215904 16 O -0.572214 19 O -0.691617 APT charges: 1 1 C -0.133460 2 C -0.242736 3 C 0.192419 4 C -0.109869 5 C -0.124380 6 C -0.241872 7 H 0.200780 8 H 0.180705 9 H 0.178506 10 C -0.813865 11 C 0.083886 12 H 0.170479 13 H 0.188379 14 H 0.113386 15 S 1.564444 16 O -0.781101 17 H 0.217864 18 H 0.131736 19 O -0.775285 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047245 2 C -0.064230 3 C 0.192419 4 C -0.109869 5 C 0.046099 6 C -0.053493 10 C -0.395222 11 C 0.329008 15 S 1.564444 16 O -0.781101 19 O -0.775285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4449 Y= -0.9239 Z= 2.6659 Tot= 3.1699 N-N= 3.431194135691D+02 E-N=-6.145694251868D+02 KE=-3.440775172794D+01 Exact polarizability: 119.863 -0.596 102.527 -1.160 -0.677 50.081 Approx polarizability: 87.935 0.841 93.851 -2.976 -0.608 44.283 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 --- -0.7241 -0.3441 -0.1165 0.3519 1.0780 1.4872 Low frequencies --- 27.9141 97.2554 141.3509 Diagonal vibrational polarizability: 184.7440788 48.8607441 58.9441966 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9139 97.2554 141.3509 Red. masses -- 4.1169 5.3614 2.9716 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7045 9.0726 11.3989 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 8 1 0.09 0.04 0.22 0.05 0.05 0.29 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 15 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 16 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 17 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 18 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 19 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4980 254.8813 294.4170 Red. masses -- 3.1020 3.3820 7.3298 Frc consts -- 0.0929 0.1294 0.3743 IR Inten -- 5.3621 3.3147 19.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 15 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 16 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 17 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 18 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.09 0.23 -0.21 19 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 338.9727 393.0181 410.0969 Red. masses -- 5.8886 9.0089 2.4849 Frc consts -- 0.3986 0.8199 0.2462 IR Inten -- 20.3649 26.2826 12.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.02 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.10 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 15 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 16 8 0.10 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 17 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 18 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 19 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0483 454.8185 568.7192 Red. masses -- 6.2492 2.7006 6.2543 Frc consts -- 0.7033 0.3291 1.1918 IR Inten -- 21.7278 1.4295 1.5854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.12 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.13 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 15 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 16 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 17 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 18 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 19 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8597 639.2519 663.1949 Red. masses -- 6.2054 3.4204 5.8294 Frc consts -- 1.3777 0.8235 1.5106 IR Inten -- 36.0285 26.1986 68.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.06 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 15 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 16 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 17 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 18 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 19 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.9231 792.7551 828.0915 Red. masses -- 4.9319 1.2670 4.6036 Frc consts -- 1.6211 0.4692 1.8600 IR Inten -- 22.7677 47.8156 13.0563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 15 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 16 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 17 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 18 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8745 873.4850 897.5135 Red. masses -- 1.9675 2.7176 1.4065 Frc consts -- 0.8472 1.2217 0.6675 IR Inten -- 41.3123 16.6306 10.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.06 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.15 -0.12 -0.26 -0.11 -0.10 0.31 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.32 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 15 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 16 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 17 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 18 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8632 971.1704 984.4283 Red. masses -- 1.6089 1.7347 1.7163 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2913 8.7371 0.4715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 17 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 18 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 19 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0331 1070.2143 1092.9094 Red. masses -- 2.3489 5.3102 1.7021 Frc consts -- 1.5492 3.5834 1.1979 IR Inten -- 95.1593 124.6816 39.9081 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.03 -0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 7 1 0.66 0.12 0.05 0.15 0.10 0.02 0.71 0.06 0.04 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 -0.01 -0.01 -0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 13 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 14 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 15 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.00 0.00 0.00 17 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 -0.59 0.01 0.02 18 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 19 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.5556 1151.4954 1155.3998 Red. masses -- 5.7727 1.2207 1.3540 Frc consts -- 4.2250 0.9537 1.0649 IR Inten -- 37.1476 4.8688 4.0763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.24 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 0.16 -0.52 0.02 14 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 17 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 19 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4886 1204.4527 1234.9987 Red. masses -- 1.3678 1.1579 1.1518 Frc consts -- 1.0890 0.9897 1.0350 IR Inten -- 22.1847 39.4104 44.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 -0.06 0.01 0.01 4 6 0.02 0.06 -0.03 0.02 -0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.05 0.01 -0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 0.02 -0.05 0.00 0.40 -0.48 -0.09 0.24 0.42 0.12 8 1 0.26 0.38 -0.08 -0.06 -0.12 0.02 -0.14 -0.21 0.04 9 1 -0.27 -0.03 0.05 0.27 -0.04 -0.02 0.35 -0.05 -0.05 10 6 -0.03 -0.02 0.00 -0.07 0.07 -0.04 -0.04 -0.04 0.02 11 6 0.07 -0.01 -0.04 -0.01 0.01 0.00 -0.02 -0.01 0.01 12 1 0.26 -0.09 -0.05 -0.05 0.01 0.01 0.28 -0.01 -0.04 13 1 -0.24 0.48 -0.01 -0.07 0.15 0.00 -0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 -0.01 -0.01 0.04 0.08 0.03 15 16 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.04 0.06 0.45 -0.22 0.46 0.27 0.16 -0.39 18 1 -0.29 -0.07 0.13 -0.03 -0.01 0.02 -0.01 0.05 -0.07 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7001 1245.3291 1275.8150 Red. masses -- 1.1659 1.2198 1.4347 Frc consts -- 1.0608 1.1145 1.3759 IR Inten -- 19.1600 4.0790 45.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 7 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 8 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 14 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 17 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 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 -- 1282.1450 1304.2910 1347.8021 Red. masses -- 2.0795 1.3127 4.2153 Frc consts -- 2.0141 1.3158 4.5116 IR Inten -- 33.0718 16.5267 1.8534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 0.01 0.10 0.05 -0.12 -0.02 -0.02 0.07 0.00 0.04 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 14 1 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 18 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8523 1535.3644 1645.0648 Red. masses -- 4.6884 4.9090 10.4007 Frc consts -- 6.0330 6.8182 16.5836 IR Inten -- 18.4972 35.5477 0.9405 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.20 -0.01 2 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 14 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 -0.01 0.04 18 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6484 2647.9882 2663.4571 Red. masses -- 10.6729 1.0840 1.0861 Frc consts -- 17.0711 4.4783 4.5395 IR Inten -- 16.7499 51.2217 102.3365 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 18 1 -0.14 0.02 0.01 0.09 0.45 0.33 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 -- 2711.6431 2732.0484 2747.7577 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6093 4.7578 IR Inten -- 65.6335 102.7521 26.2559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.00 -0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.21 0.09 14 1 -0.12 0.20 -0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.03 0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 18 1 0.15 0.62 0.51 0.01 0.03 0.02 0.00 0.02 0.02 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 -- 2752.4849 2757.7599 2767.2949 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1075 205.8993 130.6882 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 18 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 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 -- 839.762802449.258212932.02515 X 0.99998 -0.00115 -0.00653 Y 0.00097 0.99966 -0.02607 Z 0.00656 0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14911 0.73685 0.61553 Zero-point vibrational energy 355783.7 (Joules/Mol) 85.03435 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.16 139.93 203.37 324.44 366.72 (Kelvin) 423.60 487.71 565.46 590.04 628.81 654.38 818.26 883.21 919.74 954.19 1074.65 1140.60 1191.44 1229.97 1256.75 1291.32 1358.01 1397.30 1416.37 1522.27 1539.80 1572.45 1603.59 1656.74 1662.36 1672.56 1732.94 1776.89 1787.97 1791.75 1835.61 1844.72 1876.58 1939.18 2126.30 2209.04 2366.88 2370.60 3809.86 3832.12 3901.44 3930.80 3953.41 3960.21 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099707 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.893 Vibration 1 0.593 1.984 5.972 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137375D-45 -45.862092 -105.601369 Total V=0 0.294068D+17 16.468447 37.920001 Vib (Bot) 0.182544D-59 -59.738632 -137.553284 Vib (Bot) 1 0.741811D+01 0.870293 2.003924 Vib (Bot) 2 0.211130D+01 0.324550 0.747303 Vib (Bot) 3 0.143799D+01 0.157756 0.363247 Vib (Bot) 4 0.875143D+00 -0.057921 -0.133368 Vib (Bot) 5 0.763951D+00 -0.116935 -0.269252 Vib (Bot) 6 0.647959D+00 -0.188453 -0.433928 Vib (Bot) 7 0.548143D+00 -0.261106 -0.601219 Vib (Bot) 8 0.455812D+00 -0.341214 -0.785674 Vib (Bot) 9 0.431384D+00 -0.365136 -0.840756 Vib (Bot) 10 0.396470D+00 -0.401790 -0.925155 Vib (Bot) 11 0.375567D+00 -0.425312 -0.979318 Vib (Bot) 12 0.270960D+00 -0.567095 -1.305785 Vib (Bot) 13 0.239774D+00 -0.620198 -1.428059 Vib (V=0) 0.390757D+03 2.591907 5.968087 Vib (V=0) 1 0.793494D+01 0.899544 2.071276 Vib (V=0) 2 0.266970D+01 0.426462 0.981965 Vib (V=0) 3 0.202244D+01 0.305875 0.704304 Vib (V=0) 4 0.150791D+01 0.178374 0.410722 Vib (V=0) 5 0.141303D+01 0.150151 0.345735 Vib (V=0) 6 0.131844D+01 0.120062 0.276452 Vib (V=0) 7 0.124193D+01 0.094097 0.216667 Vib (V=0) 8 0.117658D+01 0.070623 0.162615 Vib (V=0) 9 0.116037D+01 0.064598 0.148741 Vib (V=0) 10 0.113811D+01 0.056185 0.129372 Vib (V=0) 11 0.112534D+01 0.051284 0.118086 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105452D+01 0.023054 0.053085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879075D+06 5.944026 13.686625 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011512 -0.000000412 0.000005201 2 6 -0.000006910 -0.000005321 0.000002293 3 6 -0.000027561 0.000000067 -0.000014949 4 6 0.000011539 -0.000003971 0.000010478 5 6 -0.000010548 -0.000006943 -0.000001933 6 6 0.000002266 0.000011653 -0.000005701 7 1 -0.000018269 0.000008565 0.000014632 8 1 -0.000001578 -0.000000810 -0.000000999 9 1 0.000000706 0.000002136 -0.000000453 10 6 0.000036887 0.000000306 -0.000018863 11 6 0.000003581 -0.000005465 -0.000006853 12 1 0.000001563 0.000000134 0.000000811 13 1 -0.000001103 -0.000001350 0.000000615 14 1 0.000001477 0.000001257 0.000002015 15 16 -0.000000495 0.000000096 0.000009496 16 8 -0.000001751 0.000005245 0.000007522 17 1 0.000001285 -0.000002139 0.000006391 18 1 -0.000004908 -0.000000650 -0.000001446 19 8 0.000002307 -0.000002398 -0.000008258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036887 RMS 0.000008985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024414 RMS 0.000004084 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05349 0.07473 0.08150 0.08910 0.09103 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16696 0.19259 0.20706 0.24242 0.24998 Eigenvalues --- 0.25240 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37868 0.40883 Eigenvalues --- 0.48201 0.49703 0.52472 0.53130 0.53992 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 84.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042659 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00001 0.00000 -0.00004 -0.00004 2.63290 R2 2.64561 0.00001 0.00000 0.00004 0.00004 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66246 0.00000 0.00000 0.00002 0.00002 2.66248 R5 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65463 -0.00001 0.00000 -0.00005 -0.00005 2.65458 R7 2.81646 0.00002 0.00000 0.00006 0.00006 2.81652 R8 2.65765 0.00001 0.00000 0.00004 0.00004 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63336 -0.00001 0.00000 -0.00004 -0.00004 2.63332 R11 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R12 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R13 2.09690 -0.00002 0.00000 -0.00011 -0.00011 2.09679 R14 3.44491 0.00000 0.00000 -0.00001 -0.00001 3.44490 R15 2.09408 0.00001 0.00000 0.00002 0.00002 2.09409 R16 2.10122 0.00000 0.00000 0.00001 0.00001 2.10124 R17 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R19 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R20 2.76656 -0.00001 0.00000 -0.00003 -0.00003 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A3 2.09482 0.00000 0.00000 -0.00003 -0.00003 2.09479 A4 2.10871 0.00000 0.00000 -0.00003 -0.00003 2.10868 A5 2.08672 0.00000 0.00000 0.00005 0.00005 2.08676 A6 2.08776 0.00000 0.00000 -0.00001 -0.00001 2.08774 A7 2.08041 0.00000 0.00000 0.00004 0.00004 2.08045 A8 2.05703 0.00000 0.00000 0.00004 0.00004 2.05707 A9 2.14556 0.00000 0.00000 -0.00008 -0.00008 2.14548 A10 2.08627 0.00000 0.00000 -0.00001 -0.00001 2.08626 A11 2.16002 0.00000 0.00000 0.00005 0.00005 2.16006 A12 2.03654 0.00000 0.00000 -0.00003 -0.00003 2.03651 A13 2.10884 0.00000 0.00000 -0.00002 -0.00002 2.10883 A14 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A15 2.08580 0.00000 0.00000 0.00003 0.00003 2.08584 A16 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09645 0.00000 0.00000 -0.00004 -0.00004 2.09642 A18 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A19 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91348 A20 1.98438 0.00000 0.00000 -0.00013 -0.00013 1.98425 A21 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A22 1.87493 0.00000 0.00000 0.00010 0.00010 1.87503 A23 1.85351 0.00000 0.00000 0.00001 0.00001 1.85352 A24 1.89557 0.00000 0.00000 0.00002 0.00002 1.89559 A25 1.92878 0.00000 0.00000 -0.00003 -0.00003 1.92875 A26 2.00146 0.00000 0.00000 0.00011 0.00011 2.00157 A27 1.95187 0.00000 0.00000 -0.00004 -0.00004 1.95183 A28 1.88244 0.00000 0.00000 -0.00010 -0.00010 1.88234 A29 1.90896 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.78351 0.00000 0.00000 0.00005 0.00005 1.78357 A31 1.69665 0.00000 0.00000 -0.00006 -0.00006 1.69659 A32 1.87763 0.00000 0.00000 0.00004 0.00004 1.87767 A33 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A34 2.05592 0.00000 0.00000 0.00011 0.00011 2.05603 D1 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00024 D2 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D3 -3.13920 0.00000 0.00000 -0.00003 -0.00003 -3.13924 D4 -0.00067 0.00000 0.00000 -0.00003 -0.00003 -0.00070 D5 -0.00185 0.00000 0.00000 -0.00001 -0.00001 -0.00185 D6 -3.14078 0.00000 0.00000 0.00000 0.00000 -3.14078 D7 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D8 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D9 -0.00020 0.00000 0.00000 0.00006 0.00006 -0.00014 D10 -3.12200 0.00000 0.00000 0.00005 0.00005 -3.12195 D11 -3.13873 0.00000 0.00000 0.00005 0.00005 -3.13867 D12 0.02266 0.00000 0.00000 0.00004 0.00004 0.02270 D13 0.00170 0.00000 0.00000 -0.00006 -0.00006 0.00164 D14 3.11345 0.00000 0.00000 -0.00005 -0.00005 3.11340 D15 3.12245 0.00000 0.00000 -0.00004 -0.00004 3.12240 D16 -0.04899 0.00000 0.00000 -0.00004 -0.00004 -0.04902 D17 1.42612 0.00000 0.00000 0.00068 0.00068 1.42680 D18 -2.75825 0.00000 0.00000 0.00071 0.00071 -2.75754 D19 -0.61563 0.00000 0.00000 0.00066 0.00066 -0.61497 D20 -1.69489 0.00000 0.00000 0.00066 0.00066 -1.69423 D21 0.40392 0.00000 0.00000 0.00070 0.00070 0.40462 D22 2.54654 0.00000 0.00000 0.00065 0.00065 2.54719 D23 -0.00332 0.00000 0.00000 0.00002 0.00002 -0.00330 D24 3.13605 0.00000 0.00000 0.00001 0.00001 3.13606 D25 -3.11715 0.00000 0.00000 0.00001 0.00001 -3.11714 D26 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D27 -1.89637 0.00000 0.00000 -0.00065 -0.00065 -1.89702 D28 0.23556 0.00000 0.00000 -0.00072 -0.00072 0.23484 D29 2.25568 0.00000 0.00000 -0.00061 -0.00061 2.25507 D30 1.21617 0.00000 0.00000 -0.00064 -0.00064 1.21553 D31 -2.93509 0.00000 0.00000 -0.00071 -0.00071 -2.93580 D32 -0.91496 0.00000 0.00000 -0.00060 -0.00060 -0.91557 D33 0.00339 0.00000 0.00000 0.00001 0.00001 0.00340 D34 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D35 -3.13599 0.00000 0.00000 0.00003 0.00003 -3.13596 D36 0.00295 0.00000 0.00000 0.00002 0.00002 0.00297 D37 -0.79588 0.00000 0.00000 -0.00059 -0.00059 -0.79647 D38 1.18454 0.00000 0.00000 -0.00059 -0.00059 1.18395 D39 1.32456 0.00000 0.00000 -0.00062 -0.00062 1.32395 D40 -2.97820 0.00000 0.00000 -0.00062 -0.00062 -2.97883 D41 -2.96078 0.00000 0.00000 -0.00055 -0.00055 -2.96132 D42 -0.98036 0.00000 0.00000 -0.00055 -0.00055 -0.98091 D43 -0.84829 0.00000 0.00000 0.00073 0.00073 -0.84757 D44 1.30859 0.00000 0.00000 0.00069 0.00069 1.30928 D45 -2.96355 0.00000 0.00000 0.00068 0.00068 -2.96287 D46 1.06464 0.00000 0.00000 -0.00010 -0.00010 1.06454 D47 -0.88424 0.00000 0.00000 -0.00012 -0.00012 -0.88435 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-6.269972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1081 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0725 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0245 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.82 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5601 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6197 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1986 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8594 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9317 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5344 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7599 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6851 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8278 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5078 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.716 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.118 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1659 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6356 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6964 -DE/DX = 0.0 ! ! A21 A(3,10,17) 110.9489 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4256 -DE/DX = 0.0 ! ! A23 A(7,10,17) 106.1981 -DE/DX = 0.0 ! ! A24 A(15,10,17) 108.6082 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5107 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6754 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8341 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8557 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3756 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1878 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2111 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5804 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8004 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7955 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0151 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8396 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.863 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0386 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1057 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9537 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7725 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0755 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0114 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8776 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8357 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2981 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0973 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3876 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.903 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8067 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7106 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0362 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) -35.2731 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1102 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1431 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) 145.9061 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1903 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6826 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.5995 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.2734 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.6537 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4966 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.2412 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6815 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.1682 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4236 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1943 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6788 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1691 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6004 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) 67.8692 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.892 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) -170.6384 -DE/DX = 0.0 ! ! D41 D(17,10,15,16) -169.6401 -DE/DX = 0.0 ! ! D42 D(17,10,15,19) -56.1704 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.6036 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 74.9766 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7992 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 60.9992 -DE/DX = 0.0 ! ! 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HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:24:20 2017.