Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4488. 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 11-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full ----------------------------------------------------------------- 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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.57836 1.13806 0. C -1.47036 0.11469 -0.1722 C -1.19715 -1.21906 0.35607 C -0.02906 -1.50434 1.02154 H -2.81773 1.28784 -1.42566 H 0.17904 1.15821 0.77598 C -2.64353 0.28967 -1.02289 C -2.13525 -2.28589 0.01675 H 0.20279 -2.51084 1.34627 C -3.22305 -2.05501 -0.75575 C -3.48618 -0.73502 -1.29143 H -1.92222 -3.27778 0.41424 H -3.92703 -2.85034 -1.00113 H -4.36924 -0.60494 -1.91323 S 1.10903 -1.06734 -0.44249 O 0.81059 0.34446 -0.60231 O 0.86077 -2.16999 -1.31177 H -0.64975 2.06571 -0.55486 H 0.53748 -0.75425 1.56087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3684 estimate D2E/DX2 ! ! R2 R(1,6) 1.0845 estimate D2E/DX2 ! ! R3 R(1,16) 1.7093 estimate D2E/DX2 ! ! R4 R(1,18) 1.0833 estimate D2E/DX2 ! ! R5 R(2,3) 1.4603 estimate D2E/DX2 ! ! R6 R(2,7) 1.4597 estimate D2E/DX2 ! ! R7 R(3,4) 1.3743 estimate D2E/DX2 ! ! R8 R(3,8) 1.4606 estimate D2E/DX2 ! ! R9 R(4,9) 1.0827 estimate D2E/DX2 ! ! R10 R(4,15) 1.9052 estimate D2E/DX2 ! ! R11 R(4,19) 1.0837 estimate D2E/DX2 ! ! R12 R(5,7) 1.0904 estimate D2E/DX2 ! ! R13 R(7,11) 1.3536 estimate D2E/DX2 ! ! R14 R(8,10) 1.354 estimate D2E/DX2 ! ! R15 R(8,12) 1.0896 estimate D2E/DX2 ! ! R16 R(10,11) 1.4486 estimate D2E/DX2 ! ! R17 R(10,13) 1.0901 estimate D2E/DX2 ! ! R18 R(11,14) 1.0878 estimate D2E/DX2 ! ! R19 R(15,16) 1.4518 estimate D2E/DX2 ! ! R20 R(15,17) 1.4259 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.9976 estimate D2E/DX2 ! ! A2 A(2,1,16) 97.9391 estimate D2E/DX2 ! ! A3 A(2,1,18) 122.2077 estimate D2E/DX2 ! ! A4 A(6,1,16) 72.1379 estimate D2E/DX2 ! ! A5 A(6,1,18) 113.3652 estimate D2E/DX2 ! ! A6 A(16,1,18) 105.7028 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.0335 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.5031 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.0786 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5859 estimate D2E/DX2 ! ! A11 A(2,3,8) 117.5741 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.4496 estimate D2E/DX2 ! ! A13 A(3,4,9) 121.3469 estimate D2E/DX2 ! ! A14 A(3,4,15) 95.049 estimate D2E/DX2 ! ! A15 A(3,4,19) 122.7948 estimate D2E/DX2 ! ! A16 A(9,4,15) 108.4083 estimate D2E/DX2 ! ! A17 A(9,4,19) 112.4715 estimate D2E/DX2 ! ! A18 A(15,4,19) 84.9157 estimate D2E/DX2 ! ! A19 A(2,7,5) 116.964 estimate D2E/DX2 ! ! A20 A(2,7,11) 121.683 estimate D2E/DX2 ! ! A21 A(5,7,11) 121.3501 estimate D2E/DX2 ! ! A22 A(3,8,10) 121.6003 estimate D2E/DX2 ! ! A23 A(3,8,12) 117.0388 estimate D2E/DX2 ! ! A24 A(10,8,12) 121.3609 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.815 estimate D2E/DX2 ! ! A26 A(8,10,13) 121.5221 estimate D2E/DX2 ! ! A27 A(11,10,13) 117.6622 estimate D2E/DX2 ! ! A28 A(7,11,10) 120.2223 estimate D2E/DX2 ! ! A29 A(7,11,14) 121.8863 estimate D2E/DX2 ! ! A30 A(10,11,14) 117.89 estimate D2E/DX2 ! ! A31 A(4,15,16) 100.6527 estimate D2E/DX2 ! ! A32 A(4,15,17) 100.7834 estimate D2E/DX2 ! ! A33 A(16,15,17) 130.4738 estimate D2E/DX2 ! ! A34 A(1,16,15) 125.4312 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -21.5404 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 165.7165 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 52.2296 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -120.5135 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 166.4854 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -6.2577 estimate D2E/DX2 ! ! D7 D(2,1,16,15) -35.1981 estimate D2E/DX2 ! ! D8 D(6,1,16,15) 88.0469 estimate D2E/DX2 ! ! D9 D(18,1,16,15) -161.9404 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -1.2283 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -174.0849 estimate D2E/DX2 ! ! D12 D(7,2,3,4) 171.686 estimate D2E/DX2 ! ! D13 D(7,2,3,8) -1.1706 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -5.7045 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 174.9094 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -178.6579 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 1.956 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -175.3435 estimate D2E/DX2 ! ! D19 D(2,3,4,15) -60.1917 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 27.0049 estimate D2E/DX2 ! ! D21 D(8,3,4,9) -2.6896 estimate D2E/DX2 ! ! D22 D(8,3,4,15) 112.4621 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -160.3412 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -0.1745 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.9105 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -173.1162 estimate D2E/DX2 ! ! D27 D(4,3,8,12) 6.9687 estimate D2E/DX2 ! ! D28 D(3,4,15,16) 62.887 estimate D2E/DX2 ! ! D29 D(3,4,15,17) -72.2001 estimate D2E/DX2 ! ! D30 D(9,4,15,16) -171.6756 estimate D2E/DX2 ! ! D31 D(9,4,15,17) 53.2373 estimate D2E/DX2 ! ! D32 D(19,4,15,16) -59.6626 estimate D2E/DX2 ! ! D33 D(19,4,15,17) 165.2503 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -1.3379 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.1021 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.3028 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.2572 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.8434 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.4653 estimate D2E/DX2 ! ! D40 D(12,8,10,11) -179.2453 estimate D2E/DX2 ! ! D41 D(12,8,10,13) 0.4461 estimate D2E/DX2 ! ! D42 D(8,10,11,7) -0.0892 estimate D2E/DX2 ! ! D43 D(8,10,11,14) 179.4881 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.7921 estimate D2E/DX2 ! ! D45 D(13,10,11,14) -0.2148 estimate D2E/DX2 ! ! D46 D(4,15,16,1) -19.0618 estimate D2E/DX2 ! ! D47 D(17,15,16,1) 95.1912 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578358 1.138060 0.000000 2 6 0 -1.470362 0.114686 -0.172199 3 6 0 -1.197147 -1.219057 0.356065 4 6 0 -0.029059 -1.504340 1.021544 5 1 0 -2.817729 1.287841 -1.425660 6 1 0 0.179041 1.158214 0.775978 7 6 0 -2.643528 0.289674 -1.022886 8 6 0 -2.135250 -2.285889 0.016753 9 1 0 0.202795 -2.510843 1.346265 10 6 0 -3.223052 -2.055006 -0.755752 11 6 0 -3.486180 -0.735020 -1.291430 12 1 0 -1.922219 -3.277781 0.414243 13 1 0 -3.927030 -2.850337 -1.001129 14 1 0 -4.369237 -0.604941 -1.913234 15 16 0 1.109025 -1.067337 -0.442494 16 8 0 0.810591 0.344455 -0.602314 17 8 0 0.860769 -2.169993 -1.311768 18 1 0 -0.649751 2.065708 -0.554855 19 1 0 0.537482 -0.754246 1.560867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368436 0.000000 3 C 2.462861 1.460335 0.000000 4 C 2.885751 2.474595 1.374292 0.000000 5 H 2.658895 2.182397 3.476402 4.643464 0.000000 6 H 1.084528 2.169913 2.778784 2.681940 3.720839 7 C 2.455806 1.459660 2.503955 3.772748 1.090372 8 C 3.761332 2.498107 1.460582 2.460988 3.913806 9 H 3.967004 3.463898 2.146869 1.082704 5.589019 10 C 4.214408 2.849565 2.457486 3.696431 3.433320 11 C 3.692106 2.457275 2.861504 4.230058 2.134669 12 H 4.634351 3.472308 2.183451 2.664200 5.003208 13 H 5.303129 3.938744 3.457645 4.593157 4.305263 14 H 4.590129 3.457245 3.948292 5.315918 2.495502 15 S 2.811910 2.850171 2.445229 1.905155 4.683255 16 O 1.709319 2.332497 2.719205 2.599995 3.838305 17 O 3.838624 3.457246 2.814421 2.584421 5.049845 18 H 1.083278 2.150887 3.452405 3.951650 2.462419 19 H 2.694852 2.791057 2.162530 1.083734 4.934258 6 7 8 9 10 6 H 0.000000 7 C 3.457914 0.000000 8 C 4.218318 2.823601 0.000000 9 H 3.713189 4.642987 2.699011 0.000000 10 C 4.923943 2.429966 1.354025 4.045082 0.000000 11 C 4.614364 1.353579 2.437529 4.870269 1.448637 12 H 4.921808 3.913101 1.089601 2.443879 2.134534 13 H 6.007196 3.392274 2.136624 4.762454 1.090113 14 H 5.570225 2.138019 3.397224 5.929610 2.180870 15 S 2.702336 4.032368 3.495869 2.470753 4.454270 16 O 1.720682 3.480061 3.997491 3.509858 4.695875 17 O 3.987530 4.291097 3.279410 2.759393 4.123102 18 H 1.811507 2.710811 4.633556 5.028510 4.862358 19 H 2.098102 4.228992 3.445826 1.801028 4.604380 11 12 13 14 15 11 C 0.000000 12 H 3.438158 0.000000 13 H 2.180181 2.491035 0.000000 14 H 1.087819 4.306869 2.463592 0.000000 15 S 4.684767 3.848182 5.371501 5.691067 0.000000 16 O 4.483569 4.649972 5.728072 5.426830 1.451813 17 O 4.577721 3.457070 4.845863 5.492187 1.425875 18 H 4.053634 5.577742 5.925134 4.776205 3.594703 19 H 4.932122 3.705820 5.557813 6.013947 2.106690 16 17 18 19 16 O 0.000000 17 O 2.613100 0.000000 18 H 2.257778 4.560236 0.000000 19 H 2.441533 3.218833 3.719938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361174 1.948754 0.469248 2 6 0 -0.593689 0.975618 0.351509 3 6 0 -0.323954 -0.398042 0.767298 4 6 0 0.900496 -0.771533 1.267203 5 1 0 -2.023563 2.277866 -0.659662 6 1 0 1.206533 1.890136 1.146104 7 6 0 -1.850817 1.250626 -0.337408 8 6 0 -1.346747 -1.402411 0.487231 9 1 0 1.120610 -1.804711 1.504564 10 6 0 -2.507110 -1.079966 -0.131614 11 6 0 -2.768404 0.280009 -0.556754 12 1 0 -1.135830 -2.424679 0.799822 13 1 0 -3.273274 -1.829002 -0.332326 14 1 0 -3.712511 0.484248 -1.057052 15 16 0 1.873981 -0.293527 -0.299147 16 8 0 1.627370 1.136533 -0.342428 17 8 0 1.469685 -1.329858 -1.191157 18 1 0 0.268641 2.910688 -0.020254 19 1 0 1.563564 -0.079854 1.773563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8052493 0.9249026 0.7464179 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 350.3183383259 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) = 0.175856713713E-01 A.U. after 21 cycles NFock= 20 Conv=0.63D-08 -V/T= 1.0005 ********************************************************************** 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 -- -1.20595 -1.10524 -1.08555 -1.02066 -0.99936 Alpha occ. eigenvalues -- -0.92014 -0.86350 -0.78380 -0.77523 -0.70112 Alpha occ. eigenvalues -- -0.65008 -0.62368 -0.60137 -0.59184 -0.55708 Alpha occ. eigenvalues -- -0.53993 -0.52886 -0.52381 -0.50575 -0.49930 Alpha occ. eigenvalues -- -0.46983 -0.46040 -0.44736 -0.43428 -0.41715 Alpha occ. eigenvalues -- -0.40873 -0.36499 -0.33478 -0.30770 Alpha virt. eigenvalues -- -0.02052 0.00516 0.02208 0.03279 0.06129 Alpha virt. eigenvalues -- 0.09442 0.11220 0.14080 0.14217 0.16180 Alpha virt. eigenvalues -- 0.17204 0.17460 0.17976 0.19144 0.19976 Alpha virt. eigenvalues -- 0.20309 0.20421 0.20918 0.21577 0.22032 Alpha virt. eigenvalues -- 0.22524 0.23015 0.23134 0.28435 0.28836 Alpha virt. eigenvalues -- 0.29871 0.30721 0.33036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20595 -1.10524 -1.08555 -1.02066 -0.99936 1 1 C 1S 0.13016 -0.24539 -0.07752 -0.27303 0.39834 2 1PX 0.01595 -0.00762 0.08613 0.03258 -0.07871 3 1PY -0.07907 0.07956 0.02872 0.05366 -0.03523 4 1PZ -0.00843 0.01878 -0.00530 -0.02355 -0.03580 5 2 C 1S 0.15415 -0.24829 -0.29139 -0.18297 0.31392 6 1PX 0.06942 -0.04457 0.06968 -0.16520 0.00791 7 1PY -0.03623 -0.01032 0.07003 -0.02664 0.20218 8 1PZ 0.00694 0.00052 0.01350 -0.06685 -0.05826 9 3 C 1S 0.21797 -0.15420 -0.33027 -0.23472 -0.26430 10 1PX 0.09093 0.01600 0.06904 -0.16659 -0.04810 11 1PY 0.02010 -0.06279 -0.00178 -0.03963 0.18107 12 1PZ -0.01866 0.00995 0.03751 -0.05587 -0.04747 13 4 C 1S 0.25601 -0.05014 -0.13660 -0.32931 -0.32085 14 1PX -0.00081 0.04223 0.08572 0.05998 0.07164 15 1PY 0.05840 -0.05420 -0.00009 -0.04456 0.01369 16 1PZ -0.10004 -0.01674 0.03039 0.02474 0.02887 17 5 H 1S 0.01076 -0.04896 -0.09312 0.05324 0.14521 18 6 H 1S 0.08084 -0.12503 -0.00139 -0.12246 0.13641 19 7 C 1S 0.03722 -0.13981 -0.30506 0.18889 0.30134 20 1PX 0.02496 -0.03650 -0.00897 -0.11629 0.06114 21 1PY -0.01281 0.02872 0.10190 -0.09860 0.02619 22 1PZ 0.01013 -0.02217 -0.02965 -0.03227 0.02228 23 8 C 1S 0.06299 -0.08861 -0.32471 0.14042 -0.30756 24 1PX 0.03593 0.00453 0.01855 -0.15197 -0.03548 25 1PY 0.02859 -0.04234 -0.10261 0.01649 -0.01709 26 1PZ 0.00229 0.00773 0.03094 -0.07229 -0.01242 27 9 H 1S 0.08231 0.00362 -0.05599 -0.12083 -0.14243 28 10 C 1S 0.02145 -0.08686 -0.31200 0.34827 -0.15046 29 1PX 0.01690 -0.02674 -0.08588 0.02069 -0.07238 30 1PY 0.00719 -0.02660 -0.06991 0.07053 0.05730 31 1PZ 0.00472 -0.00761 -0.02567 -0.00445 -0.04679 32 11 C 1S 0.01762 -0.09623 -0.30353 0.36033 0.09600 33 1PX 0.01426 -0.04053 -0.09963 0.05268 0.04200 34 1PY -0.00111 -0.00260 0.01567 -0.03692 0.10549 35 1PZ 0.00594 -0.01854 -0.05162 0.03371 -0.00375 36 12 H 1S 0.02346 -0.02180 -0.10126 0.03030 -0.13934 37 13 H 1S 0.00324 -0.02314 -0.09270 0.12905 -0.05933 38 14 H 1S 0.00233 -0.02586 -0.08934 0.13246 0.03737 39 15 S 1S 0.59263 0.20259 0.09637 0.10334 -0.01943 40 1PX -0.17607 -0.03379 0.02411 0.04234 0.00689 41 1PY 0.06402 -0.34420 0.22420 0.14593 -0.06075 42 1PZ -0.04180 -0.19597 0.00157 -0.12470 -0.13307 43 1D 0 -0.01831 0.02021 -0.02448 -0.02663 0.00101 44 1D+1 0.00327 0.02321 0.00024 0.01447 0.01708 45 1D-1 0.03707 0.05443 -0.01036 0.00500 0.03005 46 1D+2 -0.06125 -0.00808 -0.03589 -0.04530 -0.00631 47 1D-2 -0.00046 0.03725 -0.01824 -0.00716 0.00234 48 16 O 1S 0.43080 -0.38955 0.41336 0.31058 0.02188 49 1PX -0.02850 0.04596 0.03817 0.09407 -0.08660 50 1PY -0.22005 0.02130 -0.12211 -0.13611 0.08280 51 1PZ 0.03697 -0.07690 0.00308 -0.07258 0.02219 52 17 O 1S 0.30779 0.57782 -0.14211 0.03927 0.23335 53 1PX 0.03069 0.07412 -0.00566 0.02000 0.02937 54 1PY 0.16531 0.16141 -0.00908 0.04095 0.05025 55 1PZ 0.13571 0.15018 -0.03831 -0.01243 0.01613 56 18 H 1S 0.03203 -0.08476 -0.02840 -0.09540 0.17967 57 19 H 1S 0.12314 -0.04459 -0.02903 -0.14439 -0.11330 6 7 8 9 10 O O O O O Eigenvalues -- -0.92014 -0.86350 -0.78380 -0.77523 -0.70112 1 1 C 1S -0.29367 0.25306 0.07044 0.07998 -0.21294 2 1PX -0.04558 0.13000 0.22467 -0.08302 -0.06589 3 1PY 0.00268 0.07312 0.11404 0.13361 -0.13328 4 1PZ 0.00675 0.03308 -0.04024 -0.03956 -0.08771 5 2 C 1S -0.02690 -0.25350 -0.26742 -0.07720 0.16148 6 1PX -0.15528 0.14483 -0.02398 -0.15442 -0.12966 7 1PY -0.05973 0.14914 -0.00569 0.27859 0.01460 8 1PZ -0.04838 0.02732 -0.02280 -0.13198 -0.06700 9 3 C 1S 0.01405 -0.26606 0.11349 -0.27485 -0.09711 10 1PX 0.14894 0.18904 -0.01608 -0.02418 0.08948 11 1PY 0.03130 -0.04379 -0.25141 -0.20876 0.12826 12 1PZ 0.04653 0.08106 0.07069 0.01605 0.06394 13 4 C 1S 0.26282 0.25987 0.07428 0.12217 0.25024 14 1PX 0.04074 0.15635 -0.15569 0.18703 0.09526 15 1PY 0.01856 0.00011 -0.11115 -0.12356 -0.03093 16 1PZ -0.00873 0.04337 0.04871 0.04271 0.17901 17 5 H 1S 0.15921 -0.04642 0.09358 0.23358 0.03781 18 6 H 1S -0.14363 0.19183 0.11942 -0.00986 -0.15013 19 7 C 1S 0.36662 -0.13565 0.11908 0.28469 0.09326 20 1PX -0.11793 -0.16195 -0.18509 0.06838 0.19805 21 1PY -0.04462 -0.02760 0.00853 0.19181 0.05210 22 1PZ -0.04284 -0.07579 -0.09517 -0.00935 0.08623 23 8 C 1S -0.35944 -0.14884 0.14848 0.27067 -0.14186 24 1PX 0.12004 -0.15818 0.19677 -0.07474 -0.17801 25 1PY 0.02365 -0.07928 -0.01835 -0.18335 -0.02130 26 1PZ 0.04718 -0.06345 0.10224 0.00092 -0.06896 27 9 H 1S 0.10971 0.13769 0.08486 0.15070 0.17219 28 10 C 1S -0.28370 0.29785 -0.22965 -0.02102 0.18039 29 1PX -0.10943 -0.14644 0.06449 0.15567 -0.06210 30 1PY 0.15087 0.05013 0.04453 -0.20205 -0.09965 31 1PZ -0.08656 -0.08162 0.02115 0.11725 -0.00271 32 11 C 1S 0.27855 0.29754 0.11490 -0.22381 -0.17282 33 1PX 0.04807 -0.10698 0.00971 0.10425 0.07803 34 1PY 0.20540 -0.13068 0.19694 0.15625 -0.10824 35 1PZ -0.02200 -0.02308 -0.04027 0.01438 0.06337 36 12 H 1S -0.15356 -0.05011 0.11809 0.21588 -0.08407 37 13 H 1S -0.13365 0.18174 -0.14984 -0.00578 0.15293 38 14 H 1S 0.12949 0.17916 0.07844 -0.14145 -0.15138 39 15 S 1S 0.09466 0.03195 -0.30147 0.17719 -0.31263 40 1PX -0.00449 -0.01497 -0.01538 0.04470 -0.00724 41 1PY 0.02395 -0.08774 -0.05641 -0.00782 -0.02495 42 1PZ 0.11765 0.13801 -0.07318 0.07958 0.01277 43 1D 0 0.00392 0.02186 0.00093 0.00478 0.00787 44 1D+1 -0.01407 -0.01054 0.00697 -0.00366 -0.00161 45 1D-1 -0.02316 0.00259 0.01740 -0.01435 -0.00399 46 1D+2 0.00454 0.01995 -0.00109 -0.00486 -0.00805 47 1D-2 -0.00001 0.00367 0.00920 0.00330 0.00325 48 16 O 1S -0.11163 -0.07424 0.34558 -0.09502 0.29324 49 1PX 0.08399 -0.07708 -0.07589 0.06337 -0.00879 50 1PY -0.11069 0.11089 0.28868 -0.07433 0.17340 51 1PZ -0.03050 0.12058 0.03189 -0.00774 -0.05178 52 17 O 1S -0.17940 -0.02595 0.29525 -0.15702 0.32279 53 1PX -0.01065 -0.00179 -0.02609 0.02466 -0.04366 54 1PY -0.01867 -0.02304 -0.07174 0.02089 -0.15281 55 1PZ 0.01147 0.03432 -0.05951 0.05516 -0.11061 56 18 H 1S -0.13016 0.13424 0.09265 0.12309 -0.14712 57 19 H 1S 0.13256 0.19170 -0.04218 0.09486 0.18337 11 12 13 14 15 O O O O O Eigenvalues -- -0.65008 -0.62368 -0.60137 -0.59184 -0.55708 1 1 C 1S -0.03091 0.11453 0.05954 0.06398 -0.06772 2 1PX 0.31934 -0.11400 -0.17490 0.10138 0.14810 3 1PY 0.00733 0.29196 -0.11096 0.32685 -0.06886 4 1PZ 0.11753 -0.09196 0.22792 0.19848 0.12689 5 2 C 1S -0.06566 0.01929 0.12819 -0.14197 0.12832 6 1PX -0.10993 -0.18429 0.07963 -0.15272 -0.16171 7 1PY -0.23237 0.08888 0.08396 -0.08539 -0.09948 8 1PZ 0.00197 -0.06187 0.21998 0.14112 0.04576 9 3 C 1S -0.08871 0.01410 -0.07935 0.18274 0.05905 10 1PX -0.17426 -0.15803 -0.16861 0.08188 -0.18488 11 1PY 0.14632 -0.16435 0.08923 0.04323 0.04100 12 1PZ -0.11927 0.00736 0.11978 0.18435 -0.02434 13 4 C 1S -0.03762 0.09695 0.03751 0.01565 -0.06727 14 1PX 0.30553 0.03461 0.16339 -0.23412 0.08524 15 1PY 0.11266 -0.27773 0.04308 0.25346 -0.15591 16 1PZ 0.03646 0.10584 0.31555 0.05554 0.01176 17 5 H 1S -0.11676 -0.19883 -0.12301 0.18610 0.06005 18 6 H 1S 0.21817 -0.05434 0.05430 0.17763 0.13000 19 7 C 1S 0.03835 -0.11251 -0.11562 0.12493 0.02658 20 1PX -0.03747 0.18504 -0.09299 -0.05336 0.13920 21 1PY -0.21457 -0.16726 -0.09333 0.17408 0.12435 22 1PZ 0.03272 0.14379 0.05454 0.00880 0.08963 23 8 C 1S 0.02711 -0.07426 0.14990 -0.11675 -0.01143 24 1PX -0.12291 0.13068 0.00100 -0.08687 0.17046 25 1PY 0.16173 0.25379 -0.11158 0.13112 -0.06473 26 1PZ -0.09328 0.02481 0.11296 -0.00001 0.13519 27 9 H 1S -0.04322 0.22816 0.06561 -0.17379 0.08547 28 10 C 1S -0.05641 -0.00305 -0.13622 0.13092 -0.01708 29 1PX 0.25763 -0.00161 0.08100 -0.09091 -0.27743 30 1PY 0.09967 0.30315 0.05252 -0.10798 -0.11443 31 1PZ 0.10130 -0.05698 0.07559 0.02281 -0.07603 32 11 C 1S -0.06687 0.03631 0.13362 -0.13806 -0.02644 33 1PX 0.27241 0.07732 -0.12803 0.07170 -0.23599 34 1PY 0.06253 -0.25439 0.09256 0.00416 -0.04008 35 1PZ 0.11773 0.10329 -0.03673 0.07591 -0.06983 36 12 H 1S -0.11618 -0.16079 0.16795 -0.15862 0.08944 37 13 H 1S -0.20151 -0.13041 -0.14062 0.15805 0.19666 38 14 H 1S -0.21087 -0.08684 0.16402 -0.13539 0.14853 39 15 S 1S 0.07269 0.04895 -0.05060 0.01082 0.12187 40 1PX 0.02692 0.12211 0.21666 0.16626 0.23701 41 1PY -0.09733 0.00182 0.16517 0.13133 -0.20298 42 1PZ 0.17766 -0.09623 -0.04472 -0.07964 0.05652 43 1D 0 0.01841 -0.00207 -0.00615 -0.00208 0.00178 44 1D+1 -0.00615 0.00689 0.00180 -0.00423 -0.00502 45 1D-1 0.03176 -0.02258 0.00617 0.01717 0.05275 46 1D+2 0.00884 -0.01713 -0.04763 -0.02154 -0.02245 47 1D-2 0.00677 0.01461 -0.00593 0.01665 0.03649 48 16 O 1S -0.00758 0.05595 -0.06155 -0.06513 0.13296 49 1PX -0.02895 0.17153 0.28979 0.34516 0.21887 50 1PY 0.14056 0.01786 -0.20510 -0.08481 0.29361 51 1PZ 0.26585 -0.19085 0.00158 0.00964 0.18957 52 17 O 1S -0.00293 -0.06656 0.21907 0.09558 -0.14981 53 1PX 0.02619 0.07896 0.08079 0.07846 0.26179 54 1PY -0.03553 0.04225 -0.11789 -0.00652 0.03609 55 1PZ 0.07635 0.00800 -0.20973 -0.14207 0.23050 56 18 H 1S -0.06588 0.25901 -0.09744 0.17196 -0.12557 57 19 H 1S 0.17200 -0.02167 0.21801 0.05092 -0.04578 16 17 18 19 20 O O O O O Eigenvalues -- -0.53993 -0.52886 -0.52381 -0.50575 -0.49930 1 1 C 1S 0.01802 -0.03989 0.00603 -0.02935 -0.05008 2 1PX -0.00876 -0.06281 -0.03671 -0.21865 0.12083 3 1PY -0.04564 0.25253 -0.24932 -0.10900 -0.15123 4 1PZ -0.03220 -0.29732 0.11311 -0.09455 0.03132 5 2 C 1S 0.02255 -0.00530 -0.06072 -0.00996 -0.06047 6 1PX 0.12176 -0.00151 0.20893 0.08358 -0.12859 7 1PY -0.07809 -0.16067 0.11147 0.26913 0.15575 8 1PZ 0.13085 -0.06824 0.11232 0.00387 -0.07269 9 3 C 1S 0.00463 0.07461 0.03860 -0.02639 -0.04068 10 1PX 0.07459 -0.16921 -0.15035 0.22596 -0.07372 11 1PY 0.18617 0.12128 -0.09830 -0.11228 -0.17291 12 1PZ 0.14274 -0.12798 -0.00800 0.11663 0.15603 13 4 C 1S 0.07962 0.00048 0.00548 -0.00234 -0.00210 14 1PX -0.08455 0.27528 0.01735 -0.16608 0.00042 15 1PY -0.00662 0.30994 -0.22310 0.28040 0.33122 16 1PZ 0.19401 0.07515 0.06476 -0.18643 0.21806 17 5 H 1S -0.05629 0.11422 0.31103 -0.01306 0.08156 18 6 H 1S -0.03548 -0.19317 0.03309 -0.15591 0.07545 19 7 C 1S -0.00861 -0.08239 -0.00700 -0.03421 0.04847 20 1PX -0.18548 0.05338 -0.11469 0.00067 0.15974 21 1PY -0.11434 0.20068 0.39885 0.01340 0.13262 22 1PZ -0.03205 -0.07709 -0.12788 0.01071 0.08615 23 8 C 1S -0.02145 0.08478 0.00151 0.04238 0.05998 24 1PX -0.21731 -0.01113 -0.08698 -0.08416 0.16400 25 1PY -0.05999 0.14160 0.43260 -0.03162 -0.01702 26 1PZ -0.01311 -0.05009 -0.10704 -0.03180 0.19186 27 9 H 1S 0.06547 -0.15568 0.15290 -0.24179 -0.19290 28 10 C 1S 0.00144 -0.04801 0.07880 0.00898 0.00186 29 1PX 0.10381 0.08908 0.17806 0.17408 -0.12507 30 1PY -0.11232 -0.04803 0.10731 0.20546 0.27075 31 1PZ 0.12231 0.03356 0.08156 0.04280 -0.03603 32 11 C 1S 0.00677 0.00062 -0.06023 0.05985 0.00937 33 1PX 0.09465 -0.30570 -0.11378 0.05301 -0.01412 34 1PY 0.19526 0.01757 -0.06495 -0.10794 -0.27736 35 1PZ 0.03224 -0.18641 -0.02394 0.05957 0.10924 36 12 H 1S -0.00429 -0.06737 -0.32032 0.01797 0.10401 37 13 H 1S -0.01432 -0.05077 -0.11392 -0.20210 -0.06781 38 14 H 1S -0.04079 0.25636 0.03605 -0.03712 -0.06111 39 15 S 1S 0.02413 0.01432 -0.00546 0.05475 -0.01882 40 1PX 0.08980 -0.00487 0.02952 0.21063 -0.09247 41 1PY -0.12098 -0.05069 -0.00903 -0.17274 0.03009 42 1PZ -0.33698 0.05928 -0.03904 0.16403 -0.16592 43 1D 0 0.04688 0.03035 -0.00902 -0.01497 0.05189 44 1D+1 0.01754 -0.00393 0.00482 -0.03545 0.02337 45 1D-1 0.00508 -0.02406 0.01066 0.03021 0.04269 46 1D+2 0.02578 0.02537 -0.01696 -0.02519 0.03356 47 1D-2 0.00399 0.00014 -0.01048 0.02846 -0.02649 48 16 O 1S 0.10093 0.05872 -0.00644 0.14891 -0.04894 49 1PX -0.06388 -0.04344 -0.04260 0.24705 -0.27502 50 1PY 0.24845 0.12623 -0.04586 0.23490 0.01215 51 1PZ -0.36242 -0.16762 0.04531 0.09128 0.02377 52 17 O 1S -0.28500 0.00725 -0.02441 -0.00738 -0.09274 53 1PX 0.25624 -0.00352 0.05804 0.24581 0.01738 54 1PY 0.38371 -0.02713 0.02284 -0.19537 0.32169 55 1PZ 0.07304 0.00891 0.01290 0.20644 -0.09525 56 18 H 1S -0.00669 0.25455 -0.18838 -0.04562 -0.15102 57 19 H 1S 0.04567 0.26487 -0.05945 -0.01327 0.23429 21 22 23 24 25 O O O O O Eigenvalues -- -0.46983 -0.46040 -0.44736 -0.43428 -0.41715 1 1 C 1S 0.01753 -0.02516 -0.05012 -0.02254 -0.04359 2 1PX 0.04943 0.10669 0.13774 0.11575 -0.12729 3 1PY -0.09293 0.03070 0.04400 0.12520 0.02463 4 1PZ -0.12124 0.22329 -0.17825 -0.00938 -0.29129 5 2 C 1S -0.02552 0.06420 0.02320 0.00678 0.01741 6 1PX 0.20171 -0.14158 -0.19975 0.06141 0.17873 7 1PY -0.07199 -0.01581 -0.02096 -0.28893 -0.08003 8 1PZ -0.25936 -0.10495 -0.15838 0.10096 0.00838 9 3 C 1S 0.03535 -0.06390 -0.01338 -0.00948 0.01851 10 1PX 0.03019 0.22410 0.11442 0.08852 -0.02201 11 1PY -0.06731 0.04912 0.01753 0.32845 0.11309 12 1PZ -0.16445 -0.09554 0.15178 -0.02510 -0.00589 13 4 C 1S 0.00969 0.06081 0.04325 -0.01411 -0.01681 14 1PX 0.01584 -0.08749 -0.22331 0.01966 0.01864 15 1PY 0.01495 -0.02709 -0.08502 -0.14739 -0.09274 16 1PZ 0.08740 -0.08629 0.02629 -0.04527 0.04085 17 5 H 1S 0.02322 0.00455 -0.10787 0.24399 0.06846 18 6 H 1S -0.00794 0.17649 -0.02564 0.01815 -0.21272 19 7 C 1S 0.01801 -0.00811 -0.00759 0.00252 -0.03311 20 1PX 0.08013 0.27560 0.18246 -0.03436 -0.13188 21 1PY -0.07766 0.05160 -0.05301 0.27025 0.05585 22 1PZ -0.34629 -0.03124 0.15459 -0.04002 -0.06872 23 8 C 1S -0.00556 0.01806 -0.01359 -0.00950 -0.01035 24 1PX 0.20270 -0.10532 -0.27495 -0.07670 -0.03286 25 1PY -0.03396 -0.13232 0.04257 -0.32055 -0.05434 26 1PZ -0.18443 -0.28585 0.03783 0.07033 0.11752 27 9 H 1S 0.01096 0.02395 0.05479 0.11137 0.07078 28 10 C 1S 0.01474 -0.02647 -0.02475 0.01011 0.01173 29 1PX 0.03189 0.31491 0.11667 0.02163 -0.07488 30 1PY -0.06400 0.05278 -0.04892 0.33569 0.09322 31 1PZ -0.31398 -0.12938 0.24323 -0.00917 0.08107 32 11 C 1S -0.01449 0.02911 0.01121 0.02055 0.01059 33 1PX 0.24634 -0.13545 -0.25692 0.01554 0.05436 34 1PY -0.07343 -0.13232 0.08772 -0.30065 -0.02941 35 1PZ -0.26961 -0.25616 -0.01982 0.13187 0.11586 36 12 H 1S 0.01091 0.02852 -0.07550 0.25477 0.06393 37 13 H 1S 0.07352 -0.20780 -0.09445 -0.20513 -0.01654 38 14 H 1S -0.09021 0.18761 0.21172 -0.09752 -0.08655 39 15 S 1S 0.04530 -0.04985 0.02480 0.02216 0.00133 40 1PX 0.26114 -0.07856 0.08355 0.04311 -0.00189 41 1PY 0.06930 0.05228 0.05499 -0.00629 0.07193 42 1PZ -0.08931 -0.10822 -0.02146 0.00514 0.02053 43 1D 0 0.03187 0.03515 -0.00076 -0.02263 0.05789 44 1D+1 -0.03237 0.02568 -0.02846 -0.02625 0.04115 45 1D-1 0.02722 -0.00465 0.07183 -0.03868 0.10655 46 1D+2 -0.00630 0.04591 -0.03080 -0.01690 0.04116 47 1D-2 -0.05545 0.07722 -0.08600 -0.04913 0.07974 48 16 O 1S -0.07106 0.00470 -0.07786 -0.01921 -0.01053 49 1PX -0.00248 0.29367 -0.26809 -0.12437 0.27629 50 1PY -0.04576 0.13501 -0.17026 -0.08969 0.14480 51 1PZ 0.07722 -0.04256 0.34338 -0.13380 0.52943 52 17 O 1S 0.03715 -0.03306 0.02027 0.02019 0.00044 53 1PX 0.40656 -0.24798 0.34767 0.16129 -0.21870 54 1PY -0.00784 0.27181 -0.00609 -0.19339 0.41540 55 1PZ -0.28120 -0.09129 -0.17975 -0.01045 -0.19853 56 18 H 1S -0.01457 -0.08307 0.05388 0.09021 0.12193 57 19 H 1S 0.06205 -0.04833 -0.10945 -0.10171 -0.03586 26 27 28 29 30 O O O O V Eigenvalues -- -0.40873 -0.36499 -0.33478 -0.30770 -0.02052 1 1 C 1S -0.01162 0.02748 -0.03472 -0.01264 -0.04700 2 1PX -0.03836 0.11886 -0.06237 -0.18115 -0.25795 3 1PY 0.07995 -0.09129 0.03519 0.14108 0.17883 4 1PZ -0.04074 -0.01668 -0.00926 0.24112 0.31352 5 2 C 1S 0.00093 0.00379 0.00508 -0.00753 -0.00311 6 1PX -0.00861 0.12624 -0.20841 -0.04321 -0.09636 7 1PY -0.04578 -0.05875 0.10210 0.03996 0.01952 8 1PZ 0.02384 -0.30223 0.43675 0.10304 0.17673 9 3 C 1S 0.01316 -0.00644 0.00530 -0.01156 0.02104 10 1PX -0.06200 -0.02907 -0.17949 -0.00694 0.15942 11 1PY 0.08785 0.00281 0.08599 0.00284 -0.04402 12 1PZ 0.21320 0.12623 0.39885 -0.08959 -0.34085 13 4 C 1S -0.03796 -0.01703 -0.02484 0.06704 -0.03954 14 1PX -0.17584 -0.05259 -0.00267 0.22173 -0.12363 15 1PY 0.00345 -0.01906 -0.04680 0.02281 0.00342 16 1PZ 0.39078 0.01413 -0.10968 -0.34519 0.21347 17 5 H 1S 0.01287 -0.00421 -0.00190 -0.00248 0.00330 18 6 H 1S -0.04404 0.09013 -0.09248 -0.00108 -0.07343 19 7 C 1S -0.00606 0.01391 -0.00398 -0.00831 -0.00972 20 1PX 0.08927 0.21850 0.03843 0.08769 0.11153 21 1PY -0.03211 -0.09281 -0.02325 -0.05179 -0.05810 22 1PZ -0.19728 -0.37723 -0.09105 -0.21832 -0.25921 23 8 C 1S -0.01273 -0.00576 -0.00548 0.01196 -0.00747 24 1PX -0.02666 -0.23011 -0.04055 -0.09313 0.09178 25 1PY -0.03863 0.09362 0.00891 0.05681 -0.05130 26 1PZ -0.02130 0.44805 0.06531 0.24666 -0.20758 27 9 H 1S 0.02782 -0.00114 0.00028 -0.01299 -0.00300 28 10 C 1S 0.00245 0.00101 0.00128 -0.00496 0.00100 29 1PX 0.08970 -0.14868 0.11072 -0.08727 -0.16628 30 1PY -0.01423 0.07223 -0.04884 0.03457 0.07686 31 1PZ -0.14373 0.34262 -0.22386 0.14980 0.35218 32 11 C 1S 0.00283 -0.00129 0.00146 0.00132 0.00007 33 1PX 0.11938 0.07213 0.17366 0.09992 -0.00689 34 1PY -0.07238 -0.04215 -0.07835 -0.04024 0.00468 35 1PZ -0.24955 -0.18397 -0.35504 -0.19196 0.01530 36 12 H 1S 0.01673 -0.00809 -0.00066 0.00488 0.00679 37 13 H 1S -0.02271 -0.00832 -0.00205 0.00737 -0.00237 38 14 H 1S -0.00010 0.01340 -0.00074 -0.00566 -0.00122 39 15 S 1S -0.17080 0.16159 0.23237 -0.34791 0.09717 40 1PX -0.10780 0.11117 0.03390 -0.33596 0.26136 41 1PY -0.02454 0.03277 -0.06076 -0.07975 -0.13890 42 1PZ -0.06375 0.02782 0.17553 0.01896 0.02298 43 1D 0 -0.13137 -0.00735 0.06681 0.03377 -0.01752 44 1D+1 0.05032 0.01440 -0.00417 -0.05012 0.03679 45 1D-1 0.11189 -0.08372 -0.06025 0.08479 0.00219 46 1D+2 -0.14974 0.06313 0.11780 -0.12421 0.08582 47 1D-2 0.02134 0.03780 -0.03275 -0.02811 -0.05675 48 16 O 1S 0.01150 -0.05957 0.03193 0.10933 0.11624 49 1PX -0.01112 0.11814 -0.23645 0.05319 -0.29594 50 1PY -0.23657 0.09578 0.15687 -0.14554 0.03569 51 1PZ 0.23945 -0.19020 0.03085 0.04802 0.12840 52 17 O 1S -0.05503 0.02279 0.01242 -0.01674 -0.01505 53 1PX -0.08959 -0.22506 -0.10432 0.36305 -0.14244 54 1PY -0.04362 -0.13406 -0.00755 0.20652 0.01758 55 1PZ 0.58703 0.00577 -0.25655 -0.03258 -0.04370 56 18 H 1S 0.07676 -0.06276 0.01975 0.02319 0.01349 57 19 H 1S 0.05043 -0.03167 -0.10426 -0.00240 0.03761 31 32 33 34 35 V V V V V Eigenvalues -- 0.00516 0.02208 0.03279 0.06129 0.09442 1 1 C 1S -0.00978 0.02371 -0.02519 0.03403 0.00112 2 1PX -0.13619 -0.02341 -0.22219 0.17647 -0.07238 3 1PY 0.09491 0.01990 0.14587 -0.10921 0.03808 4 1PZ 0.19564 0.07141 0.27616 -0.18925 0.07566 5 2 C 1S -0.00913 -0.01421 -0.01083 0.01948 -0.01628 6 1PX 0.12329 0.06968 0.11648 -0.02965 0.12553 7 1PY -0.06221 -0.06712 -0.07469 0.01764 -0.06707 8 1PZ -0.26543 -0.16360 -0.28333 0.09934 -0.28519 9 3 C 1S -0.00543 0.04336 -0.00314 -0.02569 0.02244 10 1PX -0.19935 -0.00385 0.06722 0.01385 -0.12111 11 1PY 0.08348 0.01155 -0.02033 -0.03641 0.06725 12 1PZ 0.36935 0.12573 -0.23013 -0.08306 0.31332 13 4 C 1S -0.05367 0.03589 -0.06673 -0.07667 0.03723 14 1PX -0.08258 0.09598 -0.16529 -0.15723 0.10126 15 1PY -0.02055 0.00615 -0.01413 -0.04040 0.02921 16 1PZ 0.13058 -0.23287 0.28621 0.21244 -0.11204 17 5 H 1S 0.00046 0.00184 0.00134 0.00138 -0.00406 18 6 H 1S 0.01991 0.02073 -0.00969 0.04078 0.02338 19 7 C 1S -0.00279 0.00917 -0.01269 0.00426 0.00159 20 1PX 0.13497 -0.01045 -0.19134 -0.07380 -0.14873 21 1PY -0.06459 0.00765 0.08537 0.03624 0.07078 22 1PZ -0.28368 0.05523 0.34555 0.15994 0.30593 23 8 C 1S -0.00752 -0.00506 -0.00752 -0.00631 -0.00328 24 1PX 0.09422 -0.05370 -0.18873 0.07639 0.15217 25 1PY -0.05420 0.01357 0.06616 -0.04445 -0.06364 26 1PZ -0.22124 0.10002 0.36475 -0.17646 -0.30740 27 9 H 1S -0.01621 -0.01363 -0.01144 -0.02378 -0.01017 28 10 C 1S -0.00187 0.00207 -0.00339 0.00177 0.00714 29 1PX 0.03341 0.08502 0.11253 -0.13691 -0.15026 30 1PY -0.01728 -0.04028 -0.05157 0.06385 0.07334 31 1PZ -0.07060 -0.16451 -0.25241 0.28567 0.32768 32 11 C 1S 0.00220 -0.00038 -0.00008 -0.00237 -0.00414 33 1PX -0.18594 -0.03339 0.08436 0.12734 0.15170 34 1PY 0.08668 0.00979 -0.04196 -0.05986 -0.06880 35 1PZ 0.38919 0.06624 -0.17693 -0.26808 -0.32004 36 12 H 1S 0.00260 -0.00263 0.00279 -0.00176 0.00539 37 13 H 1S -0.00113 -0.00257 -0.00233 -0.00358 -0.00149 38 14 H 1S -0.00152 0.00332 -0.00530 0.00163 0.00229 39 15 S 1S 0.05897 -0.21733 0.11423 -0.04687 -0.00079 40 1PX -0.26861 0.59845 -0.13435 -0.07458 -0.00292 41 1PY -0.16388 -0.15958 -0.15966 0.01244 -0.28946 42 1PZ 0.32903 0.22768 0.16645 0.57637 -0.23542 43 1D 0 0.03924 -0.03040 0.00156 0.01516 -0.03687 44 1D+1 0.02125 0.08704 0.02196 0.11162 -0.06686 45 1D-1 -0.00131 0.06041 -0.00865 0.09924 -0.12196 46 1D+2 -0.01802 -0.09193 0.04939 -0.11193 -0.01069 47 1D-2 -0.04026 0.00533 -0.05781 0.03198 -0.07628 48 16 O 1S 0.06196 0.10670 0.07727 -0.03616 0.08159 49 1PX 0.04054 -0.17880 -0.05692 0.10736 0.03686 50 1PY 0.02843 -0.29194 0.07813 -0.07720 -0.09937 51 1PZ -0.06898 -0.10000 0.03207 -0.26780 0.10986 52 17 O 1S -0.00359 0.08556 -0.02810 0.10053 -0.09493 53 1PX 0.10445 -0.19671 0.02782 0.12125 -0.09664 54 1PY 0.05799 0.34784 -0.02376 0.24123 -0.09178 55 1PZ -0.14731 0.08341 -0.12478 -0.02332 -0.10558 56 18 H 1S -0.01631 0.00607 -0.01612 0.00335 -0.00490 57 19 H 1S -0.08850 0.00246 -0.01165 -0.04597 -0.01851 36 37 38 39 40 V V V V V Eigenvalues -- 0.11220 0.14080 0.14217 0.16180 0.17204 1 1 C 1S -0.01106 -0.03623 -0.10923 0.07441 -0.05296 2 1PX -0.20106 0.04082 0.18905 -0.00597 0.06235 3 1PY 0.12458 0.12255 0.13923 0.04238 0.07758 4 1PZ 0.21507 -0.10903 0.08902 -0.05633 0.01626 5 2 C 1S -0.04274 -0.07425 -0.07316 -0.31513 -0.01620 6 1PX 0.04419 -0.19802 0.36631 0.06686 0.17794 7 1PY -0.03798 0.47578 0.10294 0.28827 0.04299 8 1PZ -0.20771 -0.18364 0.13098 -0.01001 0.06801 9 3 C 1S 0.02986 0.12195 -0.04985 0.50191 0.29581 10 1PX -0.07300 -0.04259 0.39895 -0.07946 -0.03927 11 1PY 0.06368 0.50506 0.19349 0.09463 -0.22428 12 1PZ 0.14270 -0.13063 0.12236 -0.07690 0.03009 13 4 C 1S 0.01016 0.02756 -0.09203 -0.15607 -0.14593 14 1PX 0.04897 -0.07626 0.23580 0.16903 0.11447 15 1PY -0.00345 0.11911 0.02148 -0.05278 -0.20866 16 1PZ -0.12035 -0.00654 0.13551 0.06231 0.00728 17 5 H 1S -0.00684 -0.17284 -0.03296 0.02248 -0.20421 18 6 H 1S -0.04375 0.12634 -0.13019 -0.00891 -0.02898 19 7 C 1S -0.00644 -0.10059 0.14555 0.10730 0.06563 20 1PX -0.07278 -0.15049 0.32242 0.12185 0.20931 21 1PY 0.03061 0.14588 0.00261 -0.06548 0.17859 22 1PZ 0.10770 -0.12046 0.16754 0.07022 0.06175 23 8 C 1S -0.00489 0.06482 0.15240 -0.15446 -0.16194 24 1PX 0.04510 0.03228 0.30314 -0.13838 -0.25517 25 1PY -0.02110 0.16450 0.23041 -0.21720 -0.14452 26 1PZ -0.10662 -0.01401 0.10423 -0.01684 -0.08985 27 9 H 1S 0.06917 0.17356 0.04302 0.04522 -0.14307 28 10 C 1S 0.00210 0.04521 0.02367 -0.13107 0.21853 29 1PX -0.04554 -0.06227 0.11949 0.04709 -0.12908 30 1PY 0.02406 0.19371 0.02499 -0.34662 0.33121 31 1PZ 0.08912 -0.07732 0.04745 0.09881 -0.13559 32 11 C 1S -0.00435 -0.03689 0.00840 0.16837 -0.10485 33 1PX 0.04144 -0.02596 0.09955 0.07880 0.03132 34 1PY -0.02030 0.20578 0.07614 -0.31721 0.44004 35 1PZ -0.09819 -0.04945 0.02591 0.10922 -0.08238 36 12 H 1S 0.01082 0.16770 0.00316 -0.06328 0.10140 37 13 H 1S -0.00178 0.06026 0.13987 -0.11088 -0.07944 38 14 H 1S -0.00395 -0.08860 0.12653 0.06362 -0.00226 39 15 S 1S 0.00821 -0.00720 0.00473 0.00531 0.00764 40 1PX 0.06595 0.02396 -0.00403 -0.01558 -0.02081 41 1PY 0.62343 -0.03518 0.01277 -0.01269 0.00889 42 1PZ 0.07180 0.00541 0.01979 0.00557 0.00143 43 1D 0 0.13105 -0.01884 0.00229 -0.00706 0.00316 44 1D+1 0.03814 -0.00507 0.00903 0.01746 0.02462 45 1D-1 0.19042 -0.00245 0.00906 -0.00489 -0.00264 46 1D+2 0.13071 -0.01041 0.00662 -0.01359 -0.00409 47 1D-2 0.15006 -0.01526 -0.00593 -0.00767 -0.00068 48 16 O 1S -0.10772 0.00416 -0.00221 -0.00192 -0.00304 49 1PX -0.20772 -0.00154 -0.00309 0.01229 -0.00758 50 1PY 0.29338 -0.03193 0.01282 -0.00494 0.01020 51 1PZ -0.00720 -0.00839 0.00122 -0.00158 0.00436 52 17 O 1S 0.13616 -0.00267 0.00481 -0.00386 -0.00154 53 1PX 0.12025 -0.01528 0.00477 -0.00049 0.00744 54 1PY 0.04560 0.00992 0.00345 -0.00458 -0.00750 55 1PZ 0.26117 -0.00814 0.00399 -0.01072 -0.00493 56 18 H 1S -0.05776 -0.17572 0.03613 -0.14789 -0.00812 57 19 H 1S -0.02067 -0.08823 -0.19090 0.03257 0.20036 41 42 43 44 45 V V V V V Eigenvalues -- 0.17460 0.17976 0.19144 0.19976 0.20309 1 1 C 1S -0.06368 -0.37530 0.05902 -0.01911 -0.21240 2 1PX -0.12483 0.16486 -0.33159 0.00025 -0.34192 3 1PY 0.02644 0.35969 -0.15998 -0.01012 0.11627 4 1PZ -0.10974 -0.05850 -0.15293 0.01688 -0.30252 5 2 C 1S 0.21491 0.38649 -0.30543 -0.08937 -0.06346 6 1PX -0.28213 0.25033 -0.10089 0.07970 0.16125 7 1PY -0.01706 0.23907 -0.15191 0.05063 -0.11174 8 1PZ -0.11391 0.02207 0.01310 0.01556 0.13857 9 3 C 1S 0.20276 -0.11637 -0.06142 -0.05072 -0.03075 10 1PX 0.42104 -0.12209 0.02488 0.16596 0.04453 11 1PY -0.10969 -0.02947 0.17762 0.20211 -0.10784 12 1PZ 0.18985 -0.00999 -0.00489 0.06701 0.01638 13 4 C 1S -0.18087 -0.02269 -0.13428 -0.12218 -0.00525 14 1PX 0.37171 -0.20926 -0.18191 -0.09894 0.07476 15 1PY -0.19567 -0.15740 -0.20738 -0.32752 0.17721 16 1PZ 0.15806 -0.14370 -0.13308 -0.09211 0.05099 17 5 H 1S -0.01730 0.05999 0.05994 -0.08563 0.07504 18 6 H 1S 0.23550 0.20400 0.24833 -0.02667 0.56495 19 7 C 1S -0.14167 -0.16825 -0.05926 0.33223 0.07702 20 1PX -0.27911 -0.00917 0.16815 -0.13722 0.13089 21 1PY 0.04240 0.08015 0.02939 -0.21605 -0.10732 22 1PZ -0.15571 -0.01053 0.07038 -0.01315 0.08260 23 8 C 1S -0.03709 -0.00340 -0.12938 0.24900 0.16772 24 1PX 0.16929 0.06765 0.19088 -0.04123 -0.19361 25 1PY -0.03837 -0.06881 0.06580 0.21357 0.06361 26 1PZ 0.09680 0.03469 0.07522 -0.07300 -0.10090 27 9 H 1S -0.17417 -0.08156 -0.04776 -0.18475 0.15639 28 10 C 1S 0.14682 -0.06612 0.02354 -0.07073 -0.12330 29 1PX 0.14158 0.08484 0.24982 -0.23534 -0.23137 30 1PY -0.03971 -0.14319 0.08638 -0.04127 0.02975 31 1PZ 0.07085 0.07803 0.09900 -0.09954 -0.11607 32 11 C 1S 0.00571 0.20083 -0.05599 -0.14675 -0.00819 33 1PX -0.07179 0.12926 0.18527 -0.30960 -0.03352 34 1PY -0.02045 -0.04831 0.07220 -0.21034 0.01225 35 1PZ -0.02450 0.06558 0.07535 -0.10167 -0.01743 36 12 H 1S -0.07808 -0.10863 0.11235 0.03253 -0.01308 37 13 H 1S -0.03369 0.03797 0.24044 -0.15297 -0.06185 38 14 H 1S -0.09122 -0.01585 0.24600 -0.15886 -0.03366 39 15 S 1S 0.00914 0.00118 0.00091 0.00393 -0.00261 40 1PX -0.02405 0.00838 -0.01980 -0.01901 0.01346 41 1PY 0.01256 0.01285 -0.01352 -0.00280 0.00191 42 1PZ 0.01509 -0.00519 0.00406 0.00467 -0.00131 43 1D 0 0.00845 -0.00220 -0.01397 -0.01653 0.01074 44 1D+1 0.03330 0.01000 0.01698 0.02594 -0.00560 45 1D-1 -0.00610 0.00956 -0.00080 -0.00147 0.00534 46 1D+2 -0.00649 0.01464 0.00645 0.00348 0.02014 47 1D-2 -0.00919 -0.01056 0.00045 0.00318 -0.01951 48 16 O 1S -0.00356 -0.00003 -0.00012 -0.00163 0.00241 49 1PX -0.01724 -0.05160 0.00747 0.00200 -0.03078 50 1PY 0.01078 0.00488 0.00809 0.00966 0.00280 51 1PZ -0.00210 0.00484 -0.01272 -0.00306 -0.00477 52 17 O 1S 0.00171 0.00158 -0.00484 -0.00281 0.00273 53 1PX 0.00929 0.00106 0.00880 0.00887 -0.00441 54 1PY -0.00349 -0.00048 -0.00403 -0.00426 0.00248 55 1PZ -0.00158 0.00348 -0.01338 -0.01074 0.00981 56 18 H 1S -0.04821 -0.04521 -0.02015 0.03756 -0.11316 57 19 H 1S -0.04197 0.30354 0.36486 0.36949 -0.20332 46 47 48 49 50 V V V V V Eigenvalues -- 0.20421 0.20918 0.21577 0.22032 0.22524 1 1 C 1S -0.41329 -0.03209 -0.07264 0.16578 -0.06835 2 1PX -0.00872 -0.02446 0.10707 0.04353 0.03755 3 1PY -0.41155 0.09106 0.04965 0.05834 0.07135 4 1PZ 0.18273 -0.06225 0.04087 0.00475 -0.00745 5 2 C 1S -0.03936 0.02750 0.08987 0.03669 0.12251 6 1PX -0.02100 0.10494 0.02705 -0.05754 0.08026 7 1PY 0.13042 -0.01962 0.15935 -0.09885 0.01015 8 1PZ -0.06162 0.05953 -0.03388 -0.00370 0.03337 9 3 C 1S 0.10058 -0.07576 0.09315 0.01767 0.05732 10 1PX 0.00407 -0.08730 0.01381 0.15843 -0.03287 11 1PY 0.03124 -0.03449 -0.06346 -0.10361 -0.18349 12 1PZ 0.00202 -0.03520 0.01951 0.10243 0.01608 13 4 C 1S -0.15550 -0.11451 -0.09017 -0.46844 -0.06085 14 1PX 0.00526 -0.10540 0.04350 -0.05532 0.04097 15 1PY 0.09015 0.20231 0.03183 0.19279 0.08148 16 1PZ -0.02584 -0.07543 0.00066 -0.13101 0.00591 17 5 H 1S -0.06196 -0.20529 0.54451 0.10581 -0.29015 18 6 H 1S 0.14553 0.06971 -0.03965 -0.15356 0.02702 19 7 C 1S -0.01969 0.28192 -0.20127 -0.10339 0.30153 20 1PX -0.00101 -0.12154 -0.08654 0.05957 -0.22247 21 1PY 0.05855 -0.04190 -0.48561 -0.01044 0.03930 22 1PZ -0.00675 -0.05170 0.07220 0.03058 -0.11706 23 8 C 1S -0.01689 -0.18630 -0.22106 0.09542 -0.16755 24 1PX -0.02307 0.27987 -0.06935 -0.03112 -0.15206 25 1PY -0.01079 -0.12769 0.16882 -0.03922 0.04212 26 1PZ -0.01059 0.16371 -0.06520 -0.00839 -0.07854 27 9 H 1S 0.21043 0.29753 0.07261 0.52422 0.09382 28 10 C 1S -0.00141 0.46011 0.08837 -0.08725 -0.29547 29 1PX -0.01631 0.08154 -0.00491 0.02885 0.25829 30 1PY -0.04926 -0.11054 0.07365 0.07154 0.20950 31 1PZ 0.00419 0.05653 -0.02092 -0.00012 0.07770 32 11 C 1S 0.07642 -0.28821 -0.27013 0.18182 -0.19527 33 1PX 0.00627 -0.08548 -0.01852 -0.12668 -0.09078 34 1PY 0.00400 -0.05238 0.01130 0.08667 -0.27537 35 1PZ -0.00118 -0.02430 -0.00991 -0.08161 0.01942 36 12 H 1S 0.00482 -0.07268 0.34624 -0.12078 0.19306 37 13 H 1S -0.04031 -0.35562 -0.03402 0.12774 0.47794 38 14 H 1S -0.05569 0.16601 0.17640 -0.28312 0.11870 39 15 S 1S -0.00046 -0.00160 0.00159 0.00447 0.00110 40 1PX -0.00399 -0.00121 -0.00460 -0.03431 -0.00105 41 1PY 0.00536 -0.01644 -0.00157 -0.03876 -0.00105 42 1PZ 0.00806 0.00188 0.00314 0.01416 0.00052 43 1D 0 0.01343 -0.00614 0.00041 -0.03058 0.00587 44 1D+1 0.01278 -0.00493 0.00972 0.03212 0.00431 45 1D-1 0.00571 0.01321 0.00390 0.02264 0.00415 46 1D+2 0.03480 0.00444 -0.00304 -0.01416 -0.00013 47 1D-2 -0.00789 -0.01900 -0.00867 -0.03790 -0.01075 48 16 O 1S -0.00626 0.00360 -0.00105 0.00378 0.00086 49 1PX -0.00958 -0.00008 -0.00279 0.02749 -0.00693 50 1PY 0.01549 -0.00235 0.00025 0.00270 0.00053 51 1PZ -0.01797 -0.00482 -0.00062 -0.01129 0.00089 52 17 O 1S 0.00241 -0.00381 -0.00120 -0.01237 -0.00079 53 1PX 0.00667 -0.00323 0.00068 0.00092 -0.00112 54 1PY -0.00044 0.00023 -0.00104 -0.00618 -0.00099 55 1PZ 0.00566 -0.00767 -0.00332 -0.03183 -0.00067 56 18 H 1S 0.68429 -0.06543 0.02302 -0.14383 0.00499 57 19 H 1S 0.03296 0.03799 0.02223 0.27389 -0.02569 51 52 53 54 55 V V V V V Eigenvalues -- 0.23015 0.23134 0.28435 0.28836 0.29871 1 1 C 1S 0.02698 0.06864 0.02117 0.00146 0.00146 2 1PX -0.03217 0.04023 0.02138 -0.00127 0.00884 3 1PY 0.01951 0.01422 0.00307 0.00372 0.01122 4 1PZ -0.02697 0.02449 -0.02348 -0.00043 -0.00751 5 2 C 1S 0.00875 0.12883 0.00167 -0.00151 0.00772 6 1PX 0.03354 -0.11900 -0.00273 0.00055 -0.00085 7 1PY -0.10945 -0.07216 0.00061 0.00032 0.00205 8 1PZ 0.04595 -0.04487 0.00567 0.00110 -0.00042 9 3 C 1S -0.07536 -0.04032 -0.00801 0.00405 0.01217 10 1PX -0.00166 0.16266 -0.00527 0.02526 0.01654 11 1PY -0.08883 -0.06288 0.00075 0.00546 -0.00901 12 1PZ 0.01337 0.09288 -0.00472 -0.02166 0.00645 13 4 C 1S 0.01797 -0.17003 0.00726 -0.05263 -0.07736 14 1PX -0.00473 0.01331 -0.00845 -0.06230 -0.02611 15 1PY 0.02172 0.02680 0.02215 -0.01391 -0.00587 16 1PZ 0.00044 -0.03211 -0.00779 0.04042 0.07421 17 5 H 1S -0.11809 -0.15561 0.00031 0.00031 0.00046 18 6 H 1S 0.01705 -0.08243 -0.00780 -0.00370 0.00676 19 7 C 1S 0.02053 -0.09233 -0.00049 0.00055 -0.00170 20 1PX 0.10303 -0.08489 0.00034 0.00117 -0.00270 21 1PY 0.16647 0.24373 0.00033 -0.00053 -0.00021 22 1PZ 0.01108 -0.09815 -0.00118 0.00067 -0.00181 23 8 C 1S -0.34790 0.12988 -0.00020 0.00604 0.00037 24 1PX 0.03283 -0.14292 0.00216 -0.00083 -0.00279 25 1PY 0.38219 0.22245 0.00050 0.00467 0.00030 26 1PZ -0.05963 -0.11556 0.00082 0.00534 -0.00277 27 9 H 1S -0.01412 0.13341 0.01050 0.01699 0.02361 28 10 C 1S 0.06552 -0.11485 0.00091 -0.00101 -0.00147 29 1PX 0.05629 -0.30090 0.00055 -0.00188 -0.00088 30 1PY -0.28149 -0.16783 -0.00069 -0.00047 0.00099 31 1PZ 0.08597 -0.10537 0.00042 -0.00185 -0.00016 32 11 C 1S 0.32056 -0.07573 0.00037 0.00016 -0.00071 33 1PX -0.10338 0.41458 0.00003 0.00048 0.00062 34 1PY -0.01064 -0.08474 0.00020 -0.00008 -0.00051 35 1PZ -0.04853 0.21814 0.00002 -0.00031 0.00086 36 12 H 1S 0.55752 0.13189 0.00024 -0.00254 -0.00006 37 13 H 1S -0.15565 -0.20856 -0.00040 -0.00057 0.00069 38 14 H 1S -0.30858 0.44868 -0.00020 0.00009 0.00090 39 15 S 1S -0.00092 0.00253 -0.09304 -0.00243 -0.04317 40 1PX 0.00079 -0.01403 -0.02373 0.03747 0.00413 41 1PY 0.00019 -0.01077 -0.01815 0.00293 -0.06068 42 1PZ -0.00059 0.00594 0.01058 -0.00230 0.06982 43 1D 0 0.00391 -0.01187 0.18758 0.85387 -0.06225 44 1D+1 -0.00550 0.01768 0.57873 -0.19030 -0.58666 45 1D-1 0.00092 0.00715 -0.51225 -0.26412 -0.22389 46 1D+2 -0.00128 -0.00792 0.51350 -0.36828 0.26040 47 1D-2 0.00130 -0.01338 0.08605 -0.04658 0.68788 48 16 O 1S 0.00088 0.00095 0.05542 0.00924 0.04867 49 1PX 0.00047 0.00849 0.05355 -0.01145 -0.05466 50 1PY -0.00052 0.00242 -0.16162 -0.03041 -0.13936 51 1PZ 0.00054 -0.00303 0.09357 0.03889 0.01374 52 17 O 1S -0.00030 -0.00410 0.04451 0.00950 0.02600 53 1PX 0.00074 0.00142 0.16314 -0.06330 0.07115 54 1PY 0.00044 -0.00237 0.02500 -0.01863 0.07279 55 1PZ 0.00007 -0.01136 0.11866 0.09106 0.00335 56 18 H 1S -0.03937 -0.03516 -0.01096 -0.00193 -0.00457 57 19 H 1S -0.01866 0.09760 -0.00538 0.01583 0.02540 56 57 V V Eigenvalues -- 0.30721 0.33036 1 1 C 1S 0.03533 0.01587 2 1PX 0.04328 0.02832 3 1PY -0.01947 -0.00902 4 1PZ -0.03653 -0.02192 5 2 C 1S 0.00003 0.00145 6 1PX -0.00886 -0.00101 7 1PY 0.00246 0.00212 8 1PZ 0.00333 0.00318 9 3 C 1S 0.00680 -0.00046 10 1PX 0.00059 0.00058 11 1PY -0.00321 0.00412 12 1PZ 0.00725 0.00033 13 4 C 1S -0.02105 0.01304 14 1PX -0.00653 0.00817 15 1PY -0.04292 -0.00070 16 1PZ 0.02910 -0.01017 17 5 H 1S 0.00106 0.00015 18 6 H 1S -0.00409 0.01384 19 7 C 1S -0.00226 -0.00001 20 1PX -0.00095 0.00000 21 1PY 0.00053 0.00012 22 1PZ -0.00134 -0.00022 23 8 C 1S -0.00157 0.00142 24 1PX -0.00271 -0.00015 25 1PY -0.00156 0.00047 26 1PZ -0.00235 0.00109 27 9 H 1S -0.01436 -0.00491 28 10 C 1S -0.00088 -0.00027 29 1PX -0.00043 -0.00047 30 1PY 0.00066 -0.00004 31 1PZ 0.00017 -0.00035 32 11 C 1S 0.00021 0.00003 33 1PX 0.00077 0.00007 34 1PY 0.00024 -0.00002 35 1PZ 0.00040 0.00004 36 12 H 1S 0.00011 -0.00111 37 13 H 1S 0.00045 -0.00008 38 14 H 1S 0.00031 0.00000 39 15 S 1S -0.07043 0.02849 40 1PX 0.00793 -0.02337 41 1PY -0.02184 -0.20252 42 1PZ 0.05038 -0.10073 43 1D 0 0.20220 0.35892 44 1D+1 -0.40450 0.27214 45 1D-1 0.24726 0.65355 46 1D+2 0.61791 0.15728 47 1D-2 -0.52189 0.41203 48 16 O 1S 0.04747 0.06966 49 1PX 0.12778 -0.00184 50 1PY -0.12977 -0.16420 51 1PZ -0.04486 -0.06453 52 17 O 1S 0.04373 -0.11646 53 1PX -0.02780 -0.04395 54 1PY 0.04903 -0.23382 55 1PZ 0.14492 -0.12044 56 18 H 1S -0.00811 -0.00201 57 19 H 1S 0.00943 -0.00925 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12620 2 1PX -0.01098 0.91186 3 1PY 0.07939 0.04581 1.01423 4 1PZ 0.06802 0.15483 -0.10248 0.99521 5 2 C 1S 0.31297 -0.36477 -0.35591 -0.02643 1.08470 6 1PX 0.34729 -0.15744 -0.41489 -0.15953 -0.00951 7 1PY 0.34584 -0.44097 -0.20975 0.05697 -0.00932 8 1PZ 0.03501 -0.23718 0.06989 0.37974 0.00342 9 3 C 1S -0.00947 0.00980 0.01415 -0.01881 0.28609 10 1PX 0.00895 0.02292 -0.03047 -0.00793 -0.09039 11 1PY -0.01729 0.01549 0.02048 -0.01260 0.45296 12 1PZ -0.01886 -0.04445 0.01836 0.01399 -0.12013 13 4 C 1S -0.02439 -0.03463 0.02746 0.02653 -0.01428 14 1PX -0.01478 -0.08150 0.04488 0.07892 0.01585 15 1PY -0.01856 -0.01446 0.00431 -0.00227 -0.02559 16 1PZ 0.01874 0.11151 -0.08750 -0.16288 0.00876 17 5 H 1S -0.01267 0.00765 0.01010 -0.00337 -0.01768 18 6 H 1S 0.54414 0.55387 -0.03182 0.58184 -0.01119 19 7 C 1S -0.01908 0.01663 -0.00377 0.01525 0.27551 20 1PX -0.00584 0.02186 0.00340 -0.00203 0.41320 21 1PY -0.01519 -0.01313 0.00043 0.00236 -0.10425 22 1PZ -0.01332 -0.01947 0.02671 0.02236 0.23518 23 8 C 1S 0.02035 -0.02418 -0.01992 0.00501 -0.01078 24 1PX 0.02339 -0.01701 -0.02803 -0.00694 -0.01314 25 1PY 0.02473 -0.03373 -0.01750 0.01168 -0.02456 26 1PZ 0.00221 -0.02525 0.00872 0.02653 -0.00291 27 9 H 1S 0.00999 0.00882 -0.00463 0.00061 0.04828 28 10 C 1S 0.00402 -0.00495 -0.00636 -0.00028 -0.02500 29 1PX -0.00376 -0.01221 0.00662 0.00525 -0.00429 30 1PY 0.00273 0.00348 -0.00686 -0.00243 -0.01799 31 1PZ 0.01162 0.02529 -0.01814 -0.01358 -0.00395 32 11 C 1S 0.02364 -0.02285 -0.01605 -0.00409 -0.00225 33 1PX 0.02004 -0.04586 0.00169 0.03596 -0.01808 34 1PY 0.02587 -0.01190 -0.02653 -0.02110 -0.00613 35 1PZ 0.01518 0.04919 -0.04455 -0.08057 -0.00613 36 12 H 1S -0.00687 0.00837 0.00631 -0.00301 0.04028 37 13 H 1S 0.00560 -0.00637 -0.00382 0.00086 0.00602 38 14 H 1S -0.00680 0.00715 0.00607 0.00200 0.05032 39 15 S 1S 0.03750 0.13319 -0.08602 -0.14783 -0.00079 40 1PX 0.01237 0.07848 -0.07285 -0.12165 0.00897 41 1PY 0.03969 0.01688 0.00266 0.01702 0.00569 42 1PZ -0.02891 -0.02586 -0.00263 -0.04609 -0.00337 43 1D 0 -0.00469 0.00474 -0.00575 -0.01239 -0.00270 44 1D+1 0.00140 0.00917 -0.00939 -0.01903 0.00238 45 1D-1 -0.01137 -0.01697 0.00391 -0.01253 -0.00013 46 1D+2 0.00982 0.07120 -0.05372 -0.08013 0.00201 47 1D-2 -0.00448 -0.02411 0.01459 0.01987 0.00800 48 16 O 1S -0.00334 0.08759 -0.07231 -0.12020 -0.00046 49 1PX -0.12225 -0.30679 0.23912 0.34060 0.02485 50 1PY 0.07488 0.21226 -0.10154 -0.21123 0.01540 51 1PZ 0.02808 0.15456 -0.12517 -0.17593 -0.00278 52 17 O 1S -0.00152 -0.01255 0.00568 0.00660 0.00163 53 1PX -0.00465 -0.05076 0.04078 0.06913 -0.00290 54 1PY -0.02374 -0.04476 0.01750 0.01222 0.00071 55 1PZ 0.00348 -0.02676 0.02042 0.04470 0.00515 56 18 H 1S 0.55154 -0.09983 0.71204 -0.38044 -0.01167 57 19 H 1S 0.00520 0.00867 -0.01333 0.00826 -0.01205 6 7 8 9 10 6 1PX 1.01372 7 1PY -0.02756 0.98413 8 1PZ -0.05993 0.03623 1.10889 9 3 C 1S 0.08447 -0.44734 0.15048 1.08230 10 1PX 0.16086 0.08337 -0.23079 -0.02725 0.91513 11 1PY 0.08652 -0.54472 0.30426 0.00684 0.01808 12 1PZ -0.22654 0.27316 0.44593 0.00501 0.01503 13 4 C 1S -0.00793 0.02173 -0.00829 0.30327 0.43594 14 1PX -0.00384 -0.02358 0.04086 -0.46953 -0.42202 15 1PY 0.00610 0.02964 -0.01490 0.13734 0.16867 16 1PZ 0.03736 -0.04350 -0.07783 -0.14188 -0.30584 17 5 H 1S 0.02945 0.00255 0.01283 0.04083 -0.00876 18 6 H 1S -0.00866 -0.02754 -0.01337 -0.01134 0.02886 19 7 C 1S -0.40152 0.08333 -0.22236 -0.00904 0.00228 20 1PX -0.40668 0.08692 -0.43871 -0.01769 -0.00099 21 1PY 0.10216 0.07814 0.13529 0.01274 0.01241 22 1PZ -0.43497 0.12608 0.19635 -0.00838 0.00665 23 8 C 1S -0.00061 0.01260 -0.00561 0.27509 -0.32633 24 1PX 0.00605 0.01742 -0.01348 0.33378 -0.21359 25 1PY -0.01707 0.02741 -0.01423 0.34568 -0.39435 26 1PZ -0.00249 0.00928 0.01404 0.08951 -0.22789 27 9 H 1S 0.01728 -0.06477 0.01590 0.00226 0.00049 28 10 C 1S 0.01558 0.00962 0.00595 -0.00261 0.00002 29 1PX -0.04841 0.02935 0.08716 -0.01557 0.01764 30 1PY 0.04123 -0.01369 -0.02950 -0.00653 -0.00873 31 1PZ 0.08377 -0.03405 -0.19685 -0.01208 -0.01463 32 11 C 1S 0.00333 -0.00109 0.00344 -0.02515 0.01620 33 1PX 0.00757 -0.00885 0.03428 -0.01199 -0.03794 34 1PY 0.01706 0.00039 -0.00396 0.01091 0.00479 35 1PZ 0.02688 -0.02087 -0.03727 -0.01070 0.09640 36 12 H 1S 0.01231 -0.05471 0.01955 -0.01504 0.02284 37 13 H 1S -0.00607 -0.00214 -0.00277 0.05150 -0.05084 38 14 H 1S -0.06330 0.01266 -0.03538 0.00649 -0.00663 39 15 S 1S -0.00075 -0.00410 0.00246 0.00244 -0.03553 40 1PX 0.04693 0.00068 -0.07273 -0.04353 -0.11417 41 1PY 0.06028 -0.03334 -0.10180 0.00535 0.01401 42 1PZ -0.05862 0.04029 0.11879 0.00321 0.00255 43 1D 0 -0.01913 0.01469 0.03287 -0.00669 -0.00316 44 1D+1 0.00418 -0.00180 -0.00587 -0.01435 -0.03835 45 1D-1 0.00177 0.00214 -0.00277 0.00273 0.00225 46 1D+2 -0.00346 0.00019 0.00815 0.00961 -0.00305 47 1D-2 0.01655 0.00282 -0.01993 0.00340 0.01366 48 16 O 1S -0.03593 0.03387 0.07787 -0.00715 -0.01436 49 1PX 0.02505 -0.00575 -0.04453 0.03429 0.09074 50 1PY -0.00714 0.01482 0.02230 0.01359 -0.01394 51 1PZ -0.00666 0.00509 0.01078 -0.01002 -0.03448 52 17 O 1S 0.00514 0.00075 -0.00417 -0.00221 0.00074 53 1PX -0.01508 0.00036 0.02305 0.02632 0.05862 54 1PY -0.01898 0.02476 0.04663 -0.01072 0.00386 55 1PZ 0.03629 -0.01559 -0.06096 -0.00684 -0.00565 56 18 H 1S -0.01752 -0.00937 -0.00921 0.04953 -0.01834 57 19 H 1S 0.02156 0.00273 -0.05745 -0.00207 -0.01567 11 12 13 14 15 11 1PY 0.93872 12 1PZ 0.00310 0.90329 13 4 C 1S -0.13145 0.15614 1.10826 14 1PX 0.16019 -0.42568 0.03850 1.09551 15 1PY 0.06561 0.08822 -0.02985 0.01067 1.18698 16 1PZ 0.09596 0.32765 0.02818 -0.04508 0.01732 17 5 H 1S 0.05621 -0.01292 -0.00849 0.01144 -0.00604 18 6 H 1S -0.02424 -0.05139 0.00242 -0.00922 0.01311 19 7 C 1S -0.00706 -0.00177 0.01897 -0.03129 0.01036 20 1PX -0.01714 0.00497 0.03021 -0.03337 0.01343 21 1PY 0.01440 0.00021 -0.01108 0.00751 -0.00299 22 1PZ -0.01232 -0.01554 0.00741 -0.04425 0.00627 23 8 C 1S -0.32081 -0.09294 -0.02088 0.02353 0.01899 24 1PX -0.38720 -0.23731 -0.01836 0.01297 0.00064 25 1PY -0.25615 -0.04453 0.00182 0.02694 -0.00198 26 1PZ -0.03787 0.35154 -0.00643 0.02505 -0.00358 27 9 H 1S -0.01513 0.00801 0.54077 0.12914 -0.77773 28 10 C 1S 0.00278 0.00050 0.02295 -0.02913 0.00228 29 1PX 0.01977 -0.01810 0.02163 -0.05784 0.00703 30 1PY 0.00971 0.00500 -0.00262 0.02058 -0.00061 31 1PZ 0.01361 0.03792 0.03116 0.02613 0.00059 32 11 C 1S 0.00072 0.00815 0.00428 -0.00684 0.00346 33 1PX 0.01461 0.09679 0.00186 0.00610 -0.00062 34 1PY -0.03181 -0.04551 0.00081 -0.00119 -0.00004 35 1PZ -0.03878 -0.18754 0.00043 -0.01640 0.00557 36 12 H 1S 0.00565 0.01012 -0.01133 0.01174 -0.00662 37 13 H 1S -0.04993 -0.01492 -0.00766 0.01203 -0.00111 38 14 H 1S 0.00011 -0.00399 0.00505 -0.00803 0.00125 39 15 S 1S 0.01179 0.11272 0.04295 0.08053 0.01323 40 1PX 0.00935 0.16321 -0.14630 -0.14253 -0.05905 41 1PY 0.00861 -0.01056 -0.07083 -0.10831 0.04442 42 1PZ 0.00517 0.00013 0.19442 0.27897 0.08083 43 1D 0 0.00004 -0.00856 0.05049 0.08656 0.03748 44 1D+1 0.00576 0.02909 -0.04079 -0.03057 -0.01840 45 1D-1 0.00215 -0.00185 -0.01984 -0.02845 0.02981 46 1D+2 0.00427 0.04515 0.00782 -0.00044 0.01403 47 1D-2 -0.00584 -0.01998 0.00245 -0.00876 -0.00440 48 16 O 1S -0.00092 0.01770 0.01575 0.03697 -0.01096 49 1PX -0.01715 -0.15787 0.01813 -0.00456 -0.00004 50 1PY 0.00641 0.05996 0.02526 0.03608 0.02378 51 1PZ 0.00622 0.07112 -0.05185 -0.05326 -0.02823 52 17 O 1S 0.00125 -0.00444 0.00221 0.00697 0.01695 53 1PX -0.00488 -0.07815 0.05735 0.06624 0.03540 54 1PY -0.00222 -0.04170 0.02557 0.03812 0.01532 55 1PZ 0.00180 -0.00321 -0.06980 -0.09529 0.00364 56 18 H 1S 0.06974 -0.00011 0.00593 0.00431 0.00299 57 19 H 1S 0.01200 0.02316 0.52621 0.43470 0.52701 16 17 18 19 20 16 1PZ 1.19911 17 5 H 1S 0.00373 0.86054 18 6 H 1S 0.01687 0.00449 0.83557 19 7 C 1S -0.00217 0.57000 0.04811 1.10665 20 1PX -0.01876 -0.12449 0.07033 -0.01034 0.95828 21 1PY 0.00926 0.75407 -0.01328 0.06492 -0.00675 22 1PZ 0.03176 -0.23441 0.00130 -0.02303 0.00002 23 8 C 1S 0.00061 0.00837 0.00254 -0.02106 -0.00383 24 1PX 0.02605 0.00086 0.00307 0.00085 -0.06947 25 1PY -0.00153 0.00297 0.00294 -0.01450 0.01520 26 1PZ -0.04842 -0.00129 -0.00136 0.00532 0.10793 27 9 H 1S 0.18269 0.00864 0.00277 -0.00458 -0.00681 28 10 C 1S -0.00519 0.04824 -0.00218 0.00198 -0.00072 29 1PX 0.03706 -0.01007 -0.01280 -0.00715 0.00844 30 1PY -0.01829 0.06995 0.00326 -0.00434 0.01672 31 1PZ -0.09375 -0.02057 0.02760 0.00005 -0.00825 32 11 C 1S -0.00339 -0.01811 -0.00750 0.31409 -0.33307 33 1PX -0.02266 -0.01521 -0.01183 0.35166 -0.08484 34 1PY 0.00894 -0.01234 -0.00661 0.35674 -0.41994 35 1PZ 0.04073 -0.00427 0.00129 0.08634 -0.35095 36 12 H 1S -0.00033 0.01100 -0.00168 0.00915 0.00218 37 13 H 1S 0.00253 -0.01418 0.00021 0.03977 -0.03619 38 14 H 1S 0.00021 -0.01429 0.01036 -0.01898 0.00460 39 15 S 1S -0.19436 -0.00008 0.02922 0.00727 -0.00735 40 1PX 0.34941 -0.00030 0.01530 -0.00345 -0.02007 41 1PY 0.18463 0.00094 0.05543 0.00185 0.00601 42 1PZ -0.38574 -0.00188 -0.04159 -0.00212 -0.00334 43 1D 0 -0.08259 -0.00065 -0.00765 0.00001 -0.00113 44 1D+1 0.10061 0.00030 -0.00119 -0.00095 -0.00299 45 1D-1 0.06476 -0.00037 -0.01035 -0.00152 -0.00084 46 1D+2 -0.05541 0.00018 0.00022 0.00301 -0.00593 47 1D-2 0.00853 -0.00041 0.00574 -0.00265 0.00110 48 16 O 1S -0.05834 -0.00091 -0.00030 0.00137 -0.00532 49 1PX -0.01705 -0.00035 0.00765 -0.01599 0.01776 50 1PY -0.09785 -0.00010 0.05219 0.00287 -0.00660 51 1PZ 0.02597 -0.00030 0.06046 0.00482 -0.00925 52 17 O 1S 0.01628 -0.00009 0.00080 -0.00116 0.00011 53 1PX -0.11996 -0.00010 -0.00821 0.00023 0.01112 54 1PY 0.02134 -0.00089 -0.02340 -0.00491 -0.00367 55 1PZ 0.18488 0.00056 0.01473 -0.00194 0.00362 56 18 H 1S 0.00252 0.01965 -0.00856 -0.01754 -0.02086 57 19 H 1S 0.43519 -0.00245 0.04959 0.00375 0.00422 21 22 23 24 25 21 1PY 1.04666 22 1PZ -0.02330 0.95830 23 8 C 1S 0.01289 -0.00507 1.10997 24 1PX 0.02111 0.10162 0.01552 0.99565 25 1PY -0.00589 -0.05393 -0.06470 -0.02739 1.06236 26 1PZ -0.05781 -0.23162 0.02317 -0.02044 -0.01946 27 9 H 1S 0.00328 -0.00406 -0.01782 -0.01242 -0.01816 28 10 C 1S 0.01047 -0.00296 0.31390 -0.42666 0.13357 29 1PX -0.01116 -0.00453 0.43839 -0.29491 0.09783 30 1PY 0.01769 0.00742 -0.10830 0.09302 0.10322 31 1PZ -0.00316 0.02326 0.23267 -0.55332 0.20116 32 11 C 1S -0.36913 -0.07399 0.00168 0.00550 -0.01176 33 1PX -0.42133 -0.34492 -0.00822 0.00727 0.00846 34 1PY -0.23367 0.04113 0.00296 -0.02024 0.01613 35 1PZ 0.04454 0.65635 -0.00399 0.02114 -0.00337 36 12 H 1S -0.00337 0.00327 0.56920 0.15525 -0.74700 37 13 H 1S -0.04013 -0.00765 -0.02095 0.01505 -0.01045 38 14 H 1S 0.01514 -0.00269 0.03946 -0.04730 0.01468 39 15 S 1S 0.00655 0.04042 0.00282 -0.00156 0.00610 40 1PX 0.00809 0.02539 -0.00435 0.02029 -0.01157 41 1PY -0.00248 -0.00636 -0.00246 0.00714 -0.00948 42 1PZ -0.00017 0.00135 0.01053 -0.01487 0.02284 43 1D 0 0.00053 0.00267 0.00487 -0.00291 0.00628 44 1D+1 0.00109 0.00281 0.00129 0.00506 0.00165 45 1D-1 -0.00032 -0.00243 0.00111 0.00296 -0.00143 46 1D+2 0.00462 0.02136 -0.00151 -0.00075 -0.00221 47 1D-2 -0.00167 -0.01128 -0.00126 0.00095 -0.00137 48 16 O 1S 0.00331 0.01695 0.00263 -0.00235 0.00638 49 1PX -0.01362 -0.08708 -0.00523 -0.00182 -0.00958 50 1PY 0.00564 0.02385 -0.00150 -0.00335 -0.00203 51 1PZ 0.00699 0.03522 -0.00049 0.00325 -0.00107 52 17 O 1S -0.00074 -0.00424 0.00013 0.00064 0.00118 53 1PX -0.00547 -0.02090 0.00250 -0.00828 0.00156 54 1PY -0.00053 -0.00886 0.00336 -0.00446 0.00737 55 1PZ -0.00263 -0.01520 -0.00444 0.00956 -0.00903 56 18 H 1S 0.00879 -0.00052 -0.00739 -0.00840 -0.01120 57 19 H 1S -0.00167 0.00425 0.04605 0.06039 0.03334 26 27 28 29 30 26 1PZ 1.04480 27 9 H 1S -0.00531 0.80147 28 10 C 1S -0.23005 0.00499 1.10756 29 1PX -0.55340 0.00658 -0.05309 1.00829 30 1PY 0.20188 0.00039 -0.04276 0.04539 1.00575 31 1PZ 0.52519 0.00269 -0.01389 0.02031 0.00725 32 11 C 1S 0.00503 -0.00107 0.26784 -0.07689 0.45167 33 1PX 0.01176 -0.00229 0.09422 0.12859 0.09641 34 1PY -0.01626 -0.00135 -0.44640 0.09634 -0.56780 35 1PZ -0.01238 0.00223 0.14522 -0.17731 0.27409 36 12 H 1S 0.22980 0.01880 -0.01571 -0.01081 -0.00347 37 13 H 1S 0.00720 -0.00437 0.57069 -0.56090 -0.54998 38 14 H 1S -0.02392 0.00015 -0.01791 0.00113 -0.01941 39 15 S 1S 0.01072 0.00298 0.00092 0.02519 -0.01171 40 1PX -0.04629 0.00276 0.00000 0.02484 -0.01178 41 1PY -0.02420 -0.03534 0.00005 -0.00350 0.00192 42 1PZ 0.05830 0.01228 -0.00101 -0.00236 0.00009 43 1D 0 0.01624 -0.00663 -0.00094 -0.00189 0.00057 44 1D+1 -0.00325 0.00494 -0.00086 0.00295 -0.00207 45 1D-1 -0.00464 -0.01919 -0.00024 -0.00123 0.00052 46 1D+2 -0.00348 -0.01740 0.00092 0.01257 -0.00531 47 1D-2 -0.00401 0.00269 0.00062 -0.00470 0.00251 48 16 O 1S 0.01253 0.01222 -0.00024 0.00482 -0.00252 49 1PX -0.01066 0.00234 0.00153 -0.03569 0.01788 50 1PY 0.00078 -0.03303 0.00099 0.01326 -0.00555 51 1PZ -0.00843 0.00760 0.00026 0.01701 -0.00781 52 17 O 1S 0.00089 -0.00232 0.00000 -0.00216 0.00097 53 1PX 0.01457 -0.00703 -0.00062 -0.01651 0.00749 54 1PY 0.01871 0.00802 -0.00119 -0.00889 0.00360 55 1PZ -0.02751 -0.01483 0.00044 -0.00434 0.00233 56 18 H 1S -0.00152 0.00551 -0.00144 0.00258 -0.00100 57 19 H 1S -0.01594 0.01871 -0.00577 -0.00470 -0.00138 31 32 33 34 35 31 1PZ 0.94887 32 11 C 1S -0.13550 1.10502 33 1PX -0.17795 -0.06286 1.06145 34 1PY 0.27077 0.00800 -0.01939 0.98720 35 1PZ 0.31068 -0.03012 0.00788 0.00490 1.05592 36 12 H 1S -0.00893 0.04773 0.01524 -0.06805 0.02304 37 13 H 1S -0.14664 -0.01992 -0.00527 0.02383 -0.00893 38 14 H 1S 0.00387 0.57183 -0.69109 0.15064 -0.36715 39 15 S 1S -0.04928 -0.00092 0.00027 -0.00165 -0.00410 40 1PX -0.05611 0.00070 -0.02005 0.01106 0.04571 41 1PY 0.00959 0.00014 -0.01847 0.00809 0.03859 42 1PZ -0.00082 0.00032 0.02748 -0.01074 -0.05574 43 1D 0 0.00072 0.00000 0.00709 -0.00301 -0.01473 44 1D+1 -0.01032 -0.00032 -0.00161 0.00106 0.00321 45 1D-1 0.00164 0.00045 -0.00046 0.00069 0.00204 46 1D+2 -0.02274 -0.00020 -0.00020 -0.00087 -0.00095 47 1D-2 0.01124 0.00084 -0.00326 0.00284 0.00914 48 16 O 1S -0.01189 0.00033 0.01297 -0.00525 -0.02657 49 1PX 0.07859 0.00280 -0.00766 0.00721 0.02262 50 1PY -0.02395 0.00029 0.00178 -0.00136 -0.00502 51 1PZ -0.03434 -0.00048 -0.00093 -0.00076 -0.00052 52 17 O 1S 0.00417 0.00022 -0.00026 0.00077 0.00156 53 1PX 0.03416 0.00021 0.00679 -0.00365 -0.01468 54 1PY 0.01289 0.00094 0.01154 -0.00307 -0.02039 55 1PZ 0.01049 0.00033 -0.01437 0.00720 0.03147 56 18 H 1S -0.00967 0.00401 0.00466 0.00193 0.00187 57 19 H 1S -0.01266 -0.00187 -0.01324 0.00789 0.02462 36 37 38 39 40 36 12 H 1S 0.84067 37 13 H 1S -0.01451 0.85765 38 14 H 1S -0.01193 -0.01144 0.84802 39 15 S 1S -0.00129 0.00016 0.00194 1.81587 40 1PX -0.00344 0.00004 -0.00171 0.26412 0.93313 41 1PY 0.00069 -0.00097 0.00032 0.00330 0.03939 42 1PZ -0.00020 0.00271 -0.00047 0.09031 0.00925 43 1D 0 0.00039 0.00091 -0.00009 0.02625 0.00828 44 1D+1 -0.00003 0.00093 -0.00023 0.01447 -0.02113 45 1D-1 0.00051 0.00014 -0.00044 -0.08450 -0.06241 46 1D+2 -0.00067 -0.00070 0.00072 0.11624 0.08045 47 1D-2 0.00003 -0.00020 -0.00073 0.01029 -0.00230 48 16 O 1S -0.00100 0.00085 0.00007 0.01482 -0.12156 49 1PX 0.00321 -0.00155 -0.00328 0.02481 0.42391 50 1PY -0.00055 -0.00079 0.00073 -0.21943 0.30972 51 1PZ -0.00163 -0.00028 0.00088 -0.07633 -0.01627 52 17 O 1S 0.00065 0.00030 -0.00033 0.07748 -0.11378 53 1PX -0.00043 -0.00033 0.00018 -0.03315 0.38788 54 1PY -0.00038 0.00143 -0.00154 0.19963 -0.38301 55 1PZ 0.00145 -0.00067 -0.00060 0.13462 -0.24131 56 18 H 1S 0.00919 -0.00061 -0.00372 0.00410 -0.01902 57 19 H 1S 0.00386 0.00977 0.00059 -0.00431 -0.01878 41 42 43 44 45 41 1PY 0.76139 42 1PZ -0.02874 0.80030 43 1D 0 -0.04312 -0.00376 0.07634 44 1D+1 0.00798 -0.06711 -0.00766 0.02775 45 1D-1 -0.06082 -0.07625 -0.01054 0.00942 0.12729 46 1D+2 -0.02169 0.05932 0.07046 0.00798 -0.08224 47 1D-2 -0.05112 -0.00884 0.00140 0.02590 0.01040 48 16 O 1S 0.33284 -0.02335 -0.05836 -0.00840 0.02487 49 1PX 0.13861 0.00307 -0.02464 0.02416 0.05244 50 1PY -0.56818 0.08848 0.16342 0.01836 -0.04997 51 1PZ 0.04531 0.42457 -0.01452 0.00753 0.32440 52 17 O 1S -0.25663 -0.23877 -0.00588 0.02460 0.08764 53 1PX -0.27360 -0.20475 0.03071 -0.14045 0.16847 54 1PY -0.07133 -0.57989 0.17045 0.08516 0.19990 55 1PZ -0.50251 0.00213 -0.23559 0.05955 0.12520 56 18 H 1S 0.02647 0.01227 -0.00528 -0.00037 0.01072 57 19 H 1S 0.02031 0.09566 0.03952 -0.00235 0.02007 46 47 48 49 50 46 1D+2 0.15091 47 1D-2 0.01557 0.06878 48 16 O 1S -0.13952 -0.00997 1.86594 49 1PX -0.08391 0.22534 0.05514 1.58411 50 1PY 0.26347 0.13669 0.18013 0.10430 1.42506 51 1PZ -0.09974 0.02306 -0.04296 0.10025 -0.08009 52 17 O 1S -0.06466 0.03006 0.04672 0.04879 -0.03255 53 1PX -0.22072 -0.18607 0.09363 -0.13296 -0.14094 54 1PY 0.04088 0.09453 -0.02131 0.09323 0.15861 55 1PZ -0.24590 0.10596 0.08987 0.07861 -0.05548 56 18 H 1S -0.01619 -0.00076 0.00305 -0.00012 -0.00058 57 19 H 1S -0.01667 0.00307 -0.00179 0.02783 -0.00860 51 52 53 54 55 51 1PZ 1.73291 52 17 O 1S 0.07762 1.87097 53 1PX 0.06221 -0.06862 1.70362 54 1PY 0.19352 -0.20294 0.00580 1.48487 55 1PZ -0.00302 -0.16474 -0.04940 -0.15158 1.62840 56 18 H 1S 0.01591 0.00485 0.01081 0.00106 0.00319 57 19 H 1S -0.03050 0.02250 0.02372 0.03659 0.01409 56 57 56 18 H 1S 0.85200 57 19 H 1S -0.00299 0.81548 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12620 2 1PX 0.00000 0.91186 3 1PY 0.00000 0.00000 1.01423 4 1PZ 0.00000 0.00000 0.00000 0.99521 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08470 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01372 7 1PY 0.00000 0.98413 8 1PZ 0.00000 0.00000 1.10889 9 3 C 1S 0.00000 0.00000 0.00000 1.08230 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91513 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93872 12 1PZ 0.00000 0.90329 13 4 C 1S 0.00000 0.00000 1.10826 14 1PX 0.00000 0.00000 0.00000 1.09551 15 1PY 0.00000 0.00000 0.00000 0.00000 1.18698 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.19911 17 5 H 1S 0.00000 0.86054 18 6 H 1S 0.00000 0.00000 0.83557 19 7 C 1S 0.00000 0.00000 0.00000 1.10665 20 1PX 0.00000 0.00000 0.00000 0.00000 0.95828 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.04666 22 1PZ 0.00000 0.95830 23 8 C 1S 0.00000 0.00000 1.10997 24 1PX 0.00000 0.00000 0.00000 0.99565 25 1PY 0.00000 0.00000 0.00000 0.00000 1.06236 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04480 27 9 H 1S 0.00000 0.80147 28 10 C 1S 0.00000 0.00000 1.10756 29 1PX 0.00000 0.00000 0.00000 1.00829 30 1PY 0.00000 0.00000 0.00000 0.00000 1.00575 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.94887 32 11 C 1S 0.00000 1.10502 33 1PX 0.00000 0.00000 1.06145 34 1PY 0.00000 0.00000 0.00000 0.98720 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.05592 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84067 37 13 H 1S 0.00000 0.85765 38 14 H 1S 0.00000 0.00000 0.84802 39 15 S 1S 0.00000 0.00000 0.00000 1.81587 40 1PX 0.00000 0.00000 0.00000 0.00000 0.93313 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76139 42 1PZ 0.00000 0.80030 43 1D 0 0.00000 0.00000 0.07634 44 1D+1 0.00000 0.00000 0.00000 0.02775 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12729 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.15091 47 1D-2 0.00000 0.06878 48 16 O 1S 0.00000 0.00000 1.86594 49 1PX 0.00000 0.00000 0.00000 1.58411 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42506 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.73291 52 17 O 1S 0.00000 1.87097 53 1PX 0.00000 0.00000 1.70362 54 1PY 0.00000 0.00000 0.00000 1.48487 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62840 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85200 57 19 H 1S 0.00000 0.81548 Gross orbital populations: 1 1 1 C 1S 1.12620 2 1PX 0.91186 3 1PY 1.01423 4 1PZ 0.99521 5 2 C 1S 1.08470 6 1PX 1.01372 7 1PY 0.98413 8 1PZ 1.10889 9 3 C 1S 1.08230 10 1PX 0.91513 11 1PY 0.93872 12 1PZ 0.90329 13 4 C 1S 1.10826 14 1PX 1.09551 15 1PY 1.18698 16 1PZ 1.19911 17 5 H 1S 0.86054 18 6 H 1S 0.83557 19 7 C 1S 1.10665 20 1PX 0.95828 21 1PY 1.04666 22 1PZ 0.95830 23 8 C 1S 1.10997 24 1PX 0.99565 25 1PY 1.06236 26 1PZ 1.04480 27 9 H 1S 0.80147 28 10 C 1S 1.10756 29 1PX 1.00829 30 1PY 1.00575 31 1PZ 0.94887 32 11 C 1S 1.10502 33 1PX 1.06145 34 1PY 0.98720 35 1PZ 1.05592 36 12 H 1S 0.84067 37 13 H 1S 0.85765 38 14 H 1S 0.84802 39 15 S 1S 1.81587 40 1PX 0.93313 41 1PY 0.76139 42 1PZ 0.80030 43 1D 0 0.07634 44 1D+1 0.02775 45 1D-1 0.12729 46 1D+2 0.15091 47 1D-2 0.06878 48 16 O 1S 1.86594 49 1PX 1.58411 50 1PY 1.42506 51 1PZ 1.73291 52 17 O 1S 1.87097 53 1PX 1.70362 54 1PY 1.48487 55 1PZ 1.62840 56 18 H 1S 0.85200 57 19 H 1S 0.81548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.047509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.191440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.839442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.589861 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835572 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.069889 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212782 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.801466 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.070458 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.209581 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840672 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857655 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848017 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.761756 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.608018 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.687867 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851997 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.815475 Mulliken charges: 1 1 C -0.047509 2 C -0.191440 3 C 0.160558 4 C -0.589861 5 H 0.139458 6 H 0.164428 7 C -0.069889 8 C -0.212782 9 H 0.198534 10 C -0.070458 11 C -0.209581 12 H 0.159328 13 H 0.142345 14 H 0.151983 15 S 1.238244 16 O -0.608018 17 O -0.687867 18 H 0.148003 19 H 0.184525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264922 2 C -0.191440 3 C 0.160558 4 C -0.206802 7 C 0.069569 8 C -0.053454 10 C 0.071888 11 C -0.057598 15 S 1.238244 16 O -0.608018 17 O -0.687867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5080 Y= 1.8760 Z= 2.8293 Tot= 3.4326 N-N= 3.503183383259D+02 E-N=-6.284249898805D+02 KE=-3.472159699064D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.205950 -1.003182 2 O -1.105239 -0.943539 3 O -1.085550 -1.037717 4 O -1.020664 -0.987536 5 O -0.999361 -0.996593 6 O -0.920141 -0.917143 7 O -0.863498 -0.864497 8 O -0.783805 -0.714823 9 O -0.775227 -0.764460 10 O -0.701116 -0.664579 11 O -0.650078 -0.608039 12 O -0.623680 -0.596704 13 O -0.601367 -0.551184 14 O -0.591840 -0.560544 15 O -0.557079 -0.480467 16 O -0.539932 -0.422453 17 O -0.528859 -0.524596 18 O -0.523812 -0.527550 19 O -0.505753 -0.434511 20 O -0.499301 -0.454024 21 O -0.469834 -0.423819 22 O -0.460395 -0.418887 23 O -0.447362 -0.379171 24 O -0.434280 -0.425626 25 O -0.417145 -0.311742 26 O -0.408729 -0.329874 27 O -0.364987 -0.374247 28 O -0.334779 -0.344607 29 O -0.307695 -0.298685 30 V -0.020524 -0.253063 31 V 0.005158 -0.243708 32 V 0.022083 -0.125909 33 V 0.032792 -0.251980 34 V 0.061292 -0.152868 35 V 0.094417 -0.196233 36 V 0.112202 -0.083313 37 V 0.140796 -0.220423 38 V 0.142170 -0.210704 39 V 0.161800 -0.237437 40 V 0.172039 -0.208911 41 V 0.174605 -0.200503 42 V 0.179758 -0.229546 43 V 0.191442 -0.225292 44 V 0.199760 -0.214161 45 V 0.203089 -0.229018 46 V 0.204209 -0.260368 47 V 0.209182 -0.241414 48 V 0.215773 -0.243800 49 V 0.220318 -0.260225 50 V 0.225244 -0.223125 51 V 0.230146 -0.236556 52 V 0.231340 -0.198987 53 V 0.284351 -0.084343 54 V 0.288364 -0.122805 55 V 0.298713 -0.106928 56 V 0.307209 -0.090809 57 V 0.330361 -0.040593 Total kinetic energy from orbitals=-3.472159699064D+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 0.060682285 0.017846623 -0.009834533 2 6 -0.059056369 -0.061579329 -0.000800671 3 6 -0.084385559 0.024191795 -0.026541155 4 6 0.046723607 -0.004219963 0.019233842 5 1 0.000030285 -0.000270203 0.000025604 6 1 -0.015607592 0.021989307 0.035827112 7 6 0.017494092 0.006406223 0.012872136 8 6 0.016174254 0.009246206 0.011292595 9 1 -0.004440978 -0.006300367 0.007873306 10 6 -0.010905615 0.013319193 -0.010737536 11 6 -0.004441098 -0.019518938 0.002520582 12 1 0.000211016 -0.000048784 -0.000281721 13 1 0.000272076 0.000068313 -0.000080712 14 1 0.000238345 -0.000055629 -0.000061225 15 16 0.052639123 -0.050120948 -0.024756172 16 8 -0.005623677 0.056115858 -0.027620466 17 8 0.002431570 -0.014640528 -0.021333088 18 1 -0.001494856 0.002336028 -0.001732049 19 1 -0.010940911 0.005235145 0.034134150 ------------------------------------------------------------------- Cartesian Forces: Max 0.084385559 RMS 0.025865891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065423698 RMS 0.015388095 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 --- 0.01551 0.01655 0.01675 0.01856 0.02027 Eigenvalues --- 0.02054 0.02075 0.02089 0.02252 0.02391 Eigenvalues --- 0.02496 0.04972 0.05404 0.06198 0.06669 Eigenvalues --- 0.08075 0.09230 0.10224 0.10766 0.12246 Eigenvalues --- 0.15228 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16647 0.18598 0.21462 0.21997 0.22302 Eigenvalues --- 0.22583 0.23356 0.24446 0.33877 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35420 0.35453 Eigenvalues --- 0.35547 0.35601 0.35670 0.36609 0.37866 Eigenvalues --- 0.47266 0.49491 0.51745 0.53349 0.89842 Eigenvalues --- 1.07571 RFO step: Lambda=-7.02814299D-02 EMin= 1.55122886D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.05337915 RMS(Int)= 0.00218278 Iteration 2 RMS(Cart)= 0.00174185 RMS(Int)= 0.00113151 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00113150 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00113150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58597 0.06377 0.00000 0.08053 0.08043 2.66640 R2 2.04946 0.01514 0.00000 0.02640 0.02640 2.07586 R3 3.23014 0.01991 0.00000 0.06489 0.06498 3.29512 R4 2.04710 0.00299 0.00000 0.00519 0.00519 2.05229 R5 2.75963 -0.02729 0.00000 -0.05001 -0.05015 2.70948 R6 2.75836 -0.01387 0.00000 -0.02425 -0.02431 2.73404 R7 2.59704 0.06542 0.00000 0.08347 0.08351 2.68055 R8 2.76010 -0.01341 0.00000 -0.02344 -0.02347 2.73663 R9 2.04601 0.00727 0.00000 0.01261 0.01261 2.05862 R10 3.60022 0.06112 0.00000 0.16995 0.16988 3.77010 R11 2.04796 0.01489 0.00000 0.02590 0.02590 2.07386 R12 2.06050 -0.00026 0.00000 -0.00046 -0.00046 2.06004 R13 2.55789 0.00951 0.00000 0.01213 0.01217 2.57006 R14 2.55874 0.00895 0.00000 0.01156 0.01163 2.57037 R15 2.05905 -0.00002 0.00000 -0.00003 -0.00003 2.05902 R16 2.73753 -0.01524 0.00000 -0.02302 -0.02292 2.71461 R17 2.06001 -0.00021 0.00000 -0.00037 -0.00037 2.05965 R18 2.05568 -0.00017 0.00000 -0.00029 -0.00029 2.05539 R19 2.74353 0.06387 0.00000 0.04738 0.04746 2.79099 R20 2.69451 0.02390 0.00000 0.01545 0.01545 2.70996 A1 2.16417 0.00377 0.00000 0.00880 0.00261 2.16678 A2 1.70936 0.00984 0.00000 0.03629 0.03657 1.74593 A3 2.13293 -0.00479 0.00000 -0.01947 -0.02170 2.11123 A4 1.25904 0.02308 0.00000 0.12661 0.12616 1.38520 A5 1.97860 -0.00217 0.00000 -0.00772 -0.01065 1.96795 A6 1.84486 -0.00766 0.00000 -0.01874 -0.01843 1.82643 A7 2.11243 -0.00171 0.00000 -0.00881 -0.00964 2.10279 A8 2.10318 -0.00084 0.00000 0.00324 0.00386 2.10703 A9 2.06086 0.00249 0.00000 0.00440 0.00458 2.06544 A10 2.12207 -0.00449 0.00000 -0.01766 -0.01839 2.10368 A11 2.05206 0.00482 0.00000 0.00950 0.00955 2.06161 A12 2.10224 -0.00063 0.00000 0.00562 0.00606 2.10830 A13 2.11790 -0.00575 0.00000 -0.02410 -0.02645 2.09145 A14 1.65892 0.01043 0.00000 0.04116 0.04146 1.70038 A15 2.14317 -0.00136 0.00000 -0.01491 -0.02025 2.12293 A16 1.89208 -0.00275 0.00000 0.01112 0.01168 1.90376 A17 1.96300 -0.00188 0.00000 -0.01235 -0.01602 1.94697 A18 1.48206 0.01720 0.00000 0.08915 0.08975 1.57181 A19 2.04141 -0.00020 0.00000 0.00003 0.00011 2.04152 A20 2.12377 0.00050 0.00000 0.00027 0.00010 2.12387 A21 2.11796 -0.00031 0.00000 -0.00031 -0.00022 2.11773 A22 2.12233 -0.00045 0.00000 -0.00194 -0.00204 2.12028 A23 2.04271 0.00019 0.00000 0.00087 0.00091 2.04363 A24 2.11815 0.00026 0.00000 0.00108 0.00112 2.11927 A25 2.10862 -0.00393 0.00000 -0.00671 -0.00668 2.10194 A26 2.12096 0.00190 0.00000 0.00314 0.00312 2.12408 A27 2.05359 0.00203 0.00000 0.00354 0.00352 2.05711 A28 2.09827 -0.00346 0.00000 -0.00568 -0.00569 2.09259 A29 2.12732 0.00172 0.00000 0.00281 0.00281 2.13013 A30 2.05757 0.00174 0.00000 0.00285 0.00285 2.06042 A31 1.75672 -0.02010 0.00000 -0.04722 -0.04697 1.70975 A32 1.75900 0.01776 0.00000 0.04743 0.04705 1.80605 A33 2.27720 -0.00022 0.00000 -0.00358 -0.00325 2.27395 A34 2.18919 0.00028 0.00000 0.00121 0.00140 2.19059 D1 -0.37595 -0.02625 0.00000 -0.15545 -0.15510 -0.53105 D2 2.89230 -0.02591 0.00000 -0.14482 -0.14460 2.74769 D3 0.91158 0.00793 0.00000 0.02098 0.02155 0.93313 D4 -2.10336 0.00827 0.00000 0.03161 0.03204 -2.07131 D5 2.90572 0.00360 0.00000 0.01621 0.01589 2.92161 D6 -0.10922 0.00394 0.00000 0.02684 0.02638 -0.08284 D7 -0.61432 -0.00117 0.00000 -0.00330 -0.00535 -0.61967 D8 1.53671 -0.00113 0.00000 -0.01036 -0.00707 1.52964 D9 -2.82639 0.00260 0.00000 0.00895 0.00945 -2.81695 D10 -0.02144 -0.00314 0.00000 -0.01499 -0.01494 -0.03638 D11 -3.03836 -0.00039 0.00000 0.00774 0.00761 -3.03075 D12 2.99649 -0.00370 0.00000 -0.02542 -0.02521 2.97128 D13 -0.02043 -0.00095 0.00000 -0.00269 -0.00266 -0.02309 D14 -0.09956 -0.00002 0.00000 -0.00651 -0.00652 -0.10608 D15 3.05274 0.00041 0.00000 -0.00568 -0.00568 3.04706 D16 -3.11817 0.00060 0.00000 0.00475 0.00477 -3.11340 D17 0.03414 0.00103 0.00000 0.00559 0.00560 0.03974 D18 -3.06032 -0.00678 0.00000 -0.02714 -0.02635 -3.08667 D19 -1.05054 -0.00493 0.00000 0.00673 0.00668 -1.04386 D20 0.47132 0.02217 0.00000 0.13844 0.13718 0.60850 D21 -0.04694 -0.00924 0.00000 -0.05030 -0.04933 -0.09627 D22 1.96283 -0.00738 0.00000 -0.01643 -0.01629 1.94654 D23 -2.79848 0.01971 0.00000 0.11527 0.11420 -2.68428 D24 -0.00305 0.00018 0.00000 -0.00216 -0.00224 -0.00529 D25 3.14003 -0.00076 0.00000 -0.00711 -0.00720 3.13283 D26 -3.02145 0.00319 0.00000 0.02204 0.02220 -2.99925 D27 0.12163 0.00226 0.00000 0.01709 0.01724 0.13887 D28 1.09759 0.00040 0.00000 -0.00290 -0.00222 1.09537 D29 -1.26013 0.00174 0.00000 0.00104 0.00237 -1.25776 D30 -2.99630 -0.00201 0.00000 -0.00638 -0.00704 -3.00335 D31 0.92917 -0.00068 0.00000 -0.00244 -0.00246 0.92671 D32 -1.04131 0.00146 0.00000 0.00982 0.00838 -1.03293 D33 2.88416 0.00279 0.00000 0.01377 0.01296 2.89712 D34 -0.02335 -0.00028 0.00000 -0.00353 -0.00354 -0.02689 D35 3.12592 -0.00017 0.00000 -0.00042 -0.00042 3.12551 D36 3.12942 0.00017 0.00000 -0.00267 -0.00267 3.12675 D37 -0.00449 0.00028 0.00000 0.00045 0.00045 -0.00404 D38 0.01472 0.00046 0.00000 0.00419 0.00422 0.01894 D39 -3.13226 -0.00036 0.00000 -0.00160 -0.00158 -3.13384 D40 -3.12842 0.00144 0.00000 0.00935 0.00939 -3.11903 D41 0.00779 0.00062 0.00000 0.00356 0.00359 0.01137 D42 -0.00156 -0.00041 0.00000 -0.00132 -0.00131 -0.00287 D43 3.13266 -0.00052 0.00000 -0.00431 -0.00431 3.12835 D44 -3.13796 0.00037 0.00000 0.00425 0.00428 -3.13369 D45 -0.00375 0.00027 0.00000 0.00126 0.00128 -0.00247 D46 -0.33269 0.00306 0.00000 0.01562 0.01611 -0.31658 D47 1.66140 0.00802 0.00000 0.03367 0.03410 1.69550 Item Value Threshold Converged? Maximum Force 0.065424 0.000450 NO RMS Force 0.015388 0.000300 NO Maximum Displacement 0.265282 0.001800 NO RMS Displacement 0.053507 0.001200 NO Predicted change in Energy=-3.890039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551873 1.128339 -0.002691 2 6 0 -1.492828 0.090901 -0.173707 3 6 0 -1.236196 -1.217829 0.352731 4 6 0 -0.014131 -1.501385 1.014737 5 1 0 -2.808924 1.272688 -1.432067 6 1 0 0.126510 1.209897 0.857451 7 6 0 -2.650151 0.275119 -1.022163 8 6 0 -2.167619 -2.278447 0.029133 9 1 0 0.190581 -2.512421 1.364930 10 6 0 -3.261898 -2.050879 -0.746013 11 6 0 -3.510906 -0.743861 -1.287546 12 1 0 -1.951933 -3.267985 0.430993 13 1 0 -3.969003 -2.844846 -0.985890 14 1 0 -4.390665 -0.608226 -1.912562 15 16 0 1.206751 -1.078081 -0.505294 16 8 0 0.873533 0.354205 -0.642559 17 8 0 1.001150 -2.169103 -1.412982 18 1 0 -0.634979 2.055812 -0.561559 19 1 0 0.493379 -0.750056 1.633054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410999 0.000000 3 C 2.469641 1.433796 0.000000 4 C 2.870500 2.476756 1.418485 0.000000 5 H 2.675487 2.170760 3.444075 4.636076 0.000000 6 H 1.098499 2.222092 2.829410 2.719479 3.723252 7 C 2.483965 1.446793 2.473559 3.775385 1.090126 8 C 3.770655 2.471902 1.448163 2.492539 3.893192 9 H 3.959389 3.461005 2.176283 1.089375 5.580974 10 C 4.243134 2.836259 2.450445 3.734994 3.423734 11 C 3.729861 2.451552 2.844198 4.254620 2.140125 12 H 4.634211 3.443625 2.172912 2.686394 4.982282 13 H 5.331947 3.925519 3.450700 4.631243 4.301041 14 H 4.625969 3.451066 3.931138 5.340493 2.504121 15 S 2.865948 2.960438 2.593015 1.995052 4.744541 16 O 1.743703 2.426688 2.812978 2.641550 3.876522 17 O 3.908187 3.586551 3.004727 2.714860 5.134486 18 H 1.086024 2.178809 3.451683 3.940027 2.469231 19 H 2.701218 2.813648 2.202150 1.097441 4.938792 6 7 8 9 10 6 H 0.000000 7 C 3.480892 0.000000 8 C 4.256487 2.803348 0.000000 9 H 3.757298 4.640943 2.720331 0.000000 10 C 4.968407 2.420900 1.360179 4.072925 0.000000 11 C 4.652847 1.360017 2.427555 4.885125 1.436509 12 H 4.955120 3.892653 1.089585 2.456315 2.140724 13 H 6.050791 3.387457 2.143844 4.789467 1.089919 14 H 5.602090 2.145343 3.391423 5.946068 2.171680 15 S 2.873819 4.119951 3.621169 2.566646 4.579641 16 O 1.881564 3.544955 4.078067 3.565667 4.785073 17 O 4.163832 4.411231 3.483210 2.914050 4.316527 18 H 1.819073 2.728360 4.635052 5.026099 4.878488 19 H 2.139525 4.240630 3.462578 1.808178 4.631869 11 12 13 14 15 11 C 0.000000 12 H 3.428553 0.000000 13 H 2.171403 2.501034 0.000000 14 H 1.087665 4.302787 2.457436 0.000000 15 S 4.793737 3.955957 5.490070 5.790702 0.000000 16 O 4.565639 4.717629 5.813945 5.500087 1.476928 17 O 4.733466 3.650820 5.034031 5.635387 1.434049 18 H 4.078748 5.573360 5.942410 4.798696 3.635440 19 H 4.956233 3.710050 5.582102 6.037002 2.277945 16 17 18 19 16 O 0.000000 17 O 2.641385 0.000000 18 H 2.275442 4.609962 0.000000 19 H 2.557797 3.398509 3.736631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.342604 1.949277 0.470021 2 6 0 -0.654383 0.959001 0.342387 3 6 0 -0.408725 -0.381886 0.786736 4 6 0 0.854538 -0.744063 1.320676 5 1 0 -2.025772 2.249130 -0.737917 6 1 0 1.098766 1.963889 1.266704 7 6 0 -1.874401 1.228109 -0.387235 8 6 0 -1.411012 -1.388599 0.505443 9 1 0 1.045639 -1.777577 1.607151 10 6 0 -2.559793 -1.082120 -0.155209 11 6 0 -2.799302 0.257456 -0.615350 12 1 0 -1.203390 -2.403485 0.843222 13 1 0 -3.319683 -1.835454 -0.362521 14 1 0 -3.725111 0.456704 -1.150323 15 16 0 1.950571 -0.299415 -0.285945 16 8 0 1.669239 1.149777 -0.330814 17 8 0 1.616400 -1.338142 -1.216467 18 1 0 0.250009 2.904245 -0.038811 19 1 0 1.448133 -0.042936 1.921046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7780143 0.8718632 0.7186096 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6381053468 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.004773 0.010812 -0.002485 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.173629709498E-01 A.U. after 17 cycles NFock= 16 Conv=0.94D-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 0.051850045 -0.010010786 -0.011709884 2 6 -0.023665586 -0.024119094 0.000286961 3 6 -0.028077618 0.008536823 -0.008164210 4 6 0.027222358 0.004948865 -0.007679534 5 1 -0.000716991 -0.000128858 -0.000595303 6 1 -0.016565069 0.008863561 0.013693025 7 6 0.012983186 0.008481538 0.009212014 8 6 0.013524425 0.004544916 0.010276173 9 1 -0.003459884 0.000280704 0.001771294 10 6 -0.007771983 0.007950111 -0.007406480 11 6 -0.003978583 -0.012620439 0.001271009 12 1 -0.000452945 -0.000418140 -0.000347085 13 1 0.000509207 -0.000548865 0.000398156 14 1 0.000269948 0.000813371 -0.000208758 15 16 0.019280701 -0.039730040 0.003277575 16 8 -0.027894678 0.051895208 -0.006787932 17 8 -0.000943640 -0.005258594 -0.009109203 18 1 0.000061888 -0.001112589 -0.002199059 19 1 -0.012174780 -0.002367692 0.014021240 ------------------------------------------------------------------- Cartesian Forces: Max 0.051895208 RMS 0.015283622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042201211 RMS 0.006910283 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= -3.49D-02 DEPred=-3.89D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 5.0454D-01 1.2597D+00 Trust test= 8.98D-01 RLast= 4.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01522 0.01629 0.01671 0.01857 0.02027 Eigenvalues --- 0.02060 0.02081 0.02089 0.02255 0.02390 Eigenvalues --- 0.02487 0.05407 0.05709 0.06226 0.06899 Eigenvalues --- 0.08292 0.09106 0.10097 0.10894 0.12234 Eigenvalues --- 0.15108 0.15978 0.15999 0.15999 0.16000 Eigenvalues --- 0.16216 0.21360 0.21480 0.21998 0.22507 Eigenvalues --- 0.23262 0.24307 0.25981 0.32754 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35400 0.35492 Eigenvalues --- 0.35599 0.35644 0.36355 0.36564 0.37484 Eigenvalues --- 0.47366 0.50891 0.51694 0.54245 0.84587 Eigenvalues --- 1.07297 RFO step: Lambda=-2.30523177D-02 EMin= 1.52207660D-02 Quartic linear search produced a step of 0.77117. Iteration 1 RMS(Cart)= 0.05505993 RMS(Int)= 0.01554796 Iteration 2 RMS(Cart)= 0.01603906 RMS(Int)= 0.00486188 Iteration 3 RMS(Cart)= 0.00050715 RMS(Int)= 0.00483542 Iteration 4 RMS(Cart)= 0.00000598 RMS(Int)= 0.00483542 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00483542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66640 0.01919 0.06203 -0.00426 0.05861 2.72501 R2 2.07586 0.00115 0.02036 -0.01603 0.00433 2.08019 R3 3.29512 -0.01759 0.05011 -0.19647 -0.14633 3.14879 R4 2.05229 0.00018 0.00400 -0.00337 0.00063 2.05291 R5 2.70948 -0.01326 -0.03868 -0.02685 -0.06403 2.64545 R6 2.73404 -0.00964 -0.01875 -0.02426 -0.04327 2.69078 R7 2.68055 0.01512 0.06440 -0.01966 0.04570 2.72625 R8 2.73663 -0.00962 -0.01810 -0.02487 -0.04311 2.69352 R9 2.05862 -0.00034 0.00972 -0.01165 -0.00193 2.05669 R10 3.77010 0.01101 0.13101 -0.05574 0.07375 3.84385 R11 2.07386 0.00065 0.01998 -0.01789 0.00209 2.07595 R12 2.06004 0.00021 -0.00036 0.00134 0.00098 2.06102 R13 2.57006 0.00759 0.00938 0.01466 0.02419 2.59425 R14 2.57037 0.00754 0.00897 0.01508 0.02431 2.59468 R15 2.05902 0.00016 -0.00002 0.00077 0.00074 2.05976 R16 2.71461 -0.00690 -0.01767 -0.00628 -0.02354 2.69107 R17 2.05965 -0.00002 -0.00028 0.00021 -0.00007 2.05958 R18 2.05539 0.00000 -0.00022 0.00025 0.00002 2.05541 R19 2.79099 0.04220 0.03660 0.03897 0.07408 2.86507 R20 2.70996 0.00990 0.01191 0.00333 0.01525 2.72521 A1 2.16678 -0.00309 0.00201 -0.05350 -0.07607 2.09071 A2 1.74593 0.00577 0.02820 0.04024 0.07105 1.81699 A3 2.11123 -0.00211 -0.01673 -0.00927 -0.03380 2.07743 A4 1.38520 0.01312 0.09729 0.12813 0.23149 1.61670 A5 1.96795 0.00136 -0.00821 0.02223 0.00107 1.96901 A6 1.82643 -0.00583 -0.01421 -0.03238 -0.04655 1.77988 A7 2.10279 -0.00022 -0.00744 -0.00963 -0.01944 2.08335 A8 2.10703 -0.00281 0.00297 -0.00441 0.00030 2.10733 A9 2.06544 0.00299 0.00353 0.01331 0.01750 2.08294 A10 2.10368 -0.00107 -0.01418 -0.01106 -0.02738 2.07630 A11 2.06161 0.00336 0.00736 0.01114 0.01853 2.08013 A12 2.10830 -0.00243 0.00467 -0.00226 0.00405 2.11235 A13 2.09145 -0.00322 -0.02040 -0.02283 -0.05051 2.04094 A14 1.70038 0.00357 0.03198 0.01889 0.05378 1.75417 A15 2.12293 -0.00340 -0.01561 -0.04799 -0.08289 2.04004 A16 1.90376 -0.00025 0.00901 0.02118 0.03014 1.93390 A17 1.94697 -0.00045 -0.01236 -0.00138 -0.03103 1.91595 A18 1.57181 0.01051 0.06921 0.09989 0.17303 1.74484 A19 2.04152 0.00162 0.00009 0.01496 0.01534 2.05686 A20 2.12387 -0.00137 0.00008 -0.01281 -0.01332 2.11055 A21 2.11773 -0.00025 -0.00017 -0.00212 -0.00200 2.11574 A22 2.12028 -0.00149 -0.00157 -0.01173 -0.01368 2.10661 A23 2.04363 0.00144 0.00071 0.01242 0.01329 2.05692 A24 2.11927 0.00005 0.00087 -0.00069 0.00035 2.11962 A25 2.10194 -0.00180 -0.00515 0.00013 -0.00483 2.09711 A26 2.12408 0.00003 0.00241 -0.00797 -0.00568 2.11841 A27 2.05711 0.00177 0.00271 0.00782 0.01042 2.06753 A28 2.09259 -0.00170 -0.00439 -0.00008 -0.00440 2.08819 A29 2.13013 -0.00005 0.00217 -0.00829 -0.00618 2.12395 A30 2.06042 0.00174 0.00220 0.00833 0.01048 2.07091 A31 1.70975 -0.00802 -0.03622 -0.00288 -0.04034 1.66941 A32 1.80605 0.00609 0.03628 -0.00434 0.03050 1.83655 A33 2.27395 -0.00090 -0.00250 -0.02646 -0.02997 2.24398 A34 2.19059 -0.00243 0.00108 -0.00227 -0.00149 2.18910 D1 -0.53105 -0.01451 -0.11961 -0.16926 -0.28055 -0.81160 D2 2.74769 -0.01445 -0.11151 -0.16404 -0.26855 2.47915 D3 0.93313 0.00491 0.01662 0.00719 0.02576 0.95889 D4 -2.07131 0.00496 0.02471 0.01242 0.03776 -2.03355 D5 2.92161 0.00087 0.01225 -0.00809 0.00244 2.92404 D6 -0.08284 0.00093 0.02034 -0.00286 0.01444 -0.06840 D7 -0.61967 -0.00063 -0.00412 -0.00127 -0.01153 -0.63120 D8 1.52964 -0.00324 -0.00545 -0.04891 -0.03811 1.49153 D9 -2.81695 0.00149 0.00729 0.00409 0.01478 -2.80216 D10 -0.03638 -0.00108 -0.01152 -0.00745 -0.01805 -0.05443 D11 -3.03075 0.00024 0.00587 0.00925 0.01434 -3.01641 D12 2.97128 -0.00158 -0.01944 -0.01388 -0.03116 2.94012 D13 -0.02309 -0.00026 -0.00205 0.00282 0.00123 -0.02186 D14 -0.10608 -0.00003 -0.00503 -0.00365 -0.00827 -0.11435 D15 3.04706 0.00003 -0.00438 -0.00663 -0.01078 3.03628 D16 -3.11340 0.00026 0.00368 0.00320 0.00658 -3.10683 D17 0.03974 0.00033 0.00432 0.00022 0.00406 0.04380 D18 -3.08667 -0.00268 -0.02032 0.00466 -0.01236 -3.09903 D19 -1.04386 -0.00187 0.00515 0.03418 0.03857 -1.00529 D20 0.60850 0.01226 0.10579 0.15607 0.25279 0.86129 D21 -0.09627 -0.00355 -0.03804 -0.01139 -0.04421 -0.14047 D22 1.94654 -0.00273 -0.01256 0.01813 0.00673 1.95327 D23 -2.68428 0.01139 0.08807 0.14002 0.22094 -2.46334 D24 -0.00529 -0.00006 -0.00173 -0.00425 -0.00612 -0.01141 D25 3.13283 -0.00036 -0.00555 -0.00643 -0.01199 3.12084 D26 -2.99925 0.00115 0.01712 0.01327 0.02967 -2.96958 D27 0.13887 0.00084 0.01330 0.01109 0.02381 0.16268 D28 1.09537 -0.00025 -0.00171 -0.01239 -0.01449 1.08088 D29 -1.25776 0.00193 0.00183 0.02043 0.02519 -1.23257 D30 -3.00335 -0.00216 -0.00543 -0.01997 -0.02974 -3.03309 D31 0.92671 0.00002 -0.00190 0.01284 0.00994 0.93665 D32 -1.03293 0.00127 0.00646 0.01921 0.01989 -1.01304 D33 2.89712 0.00345 0.01000 0.05203 0.05958 2.95670 D34 -0.02689 -0.00011 -0.00273 -0.00239 -0.00484 -0.03173 D35 3.12551 0.00001 -0.00032 0.00253 0.00236 3.12787 D36 3.12675 -0.00005 -0.00206 -0.00560 -0.00755 3.11921 D37 -0.00404 0.00007 0.00035 -0.00069 -0.00034 -0.00438 D38 0.01894 0.00016 0.00326 0.00185 0.00485 0.02380 D39 -3.13384 -0.00011 -0.00122 -0.00080 -0.00199 -3.13583 D40 -3.11903 0.00048 0.00724 0.00410 0.01091 -3.10812 D41 0.01137 0.00021 0.00277 0.00144 0.00407 0.01544 D42 -0.00287 -0.00008 -0.00101 0.00157 0.00070 -0.00217 D43 3.12835 -0.00020 -0.00332 -0.00325 -0.00638 3.12196 D44 -3.13369 0.00019 0.00330 0.00422 0.00744 -3.12625 D45 -0.00247 0.00006 0.00098 -0.00060 0.00036 -0.00212 D46 -0.31658 0.00133 0.01242 0.00599 0.02117 -0.29541 D47 1.69550 0.00145 0.02629 -0.01777 0.00943 1.70493 Item Value Threshold Converged? Maximum Force 0.042201 0.000450 NO RMS Force 0.006910 0.000300 NO Maximum Displacement 0.272008 0.001800 NO RMS Displacement 0.065698 0.001200 NO Predicted change in Energy=-1.525309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489041 1.078966 -0.030036 2 6 0 -1.491315 0.053961 -0.185644 3 6 0 -1.257451 -1.220856 0.343414 4 6 0 0.011835 -1.494179 0.972299 5 1 0 -2.766589 1.260235 -1.445209 6 1 0 -0.017430 1.238127 0.951796 7 6 0 -2.625970 0.266067 -1.019345 8 6 0 -2.176715 -2.271719 0.056604 9 1 0 0.174018 -2.507153 1.335756 10 6 0 -3.287050 -2.040040 -0.717171 11 6 0 -3.517976 -0.747366 -1.268162 12 1 0 -1.963163 -3.260215 0.463204 13 1 0 -3.999880 -2.834095 -0.938963 14 1 0 -4.395462 -0.595760 -1.892722 15 16 0 1.283352 -1.062589 -0.555589 16 8 0 0.891128 0.397591 -0.668249 17 8 0 1.093978 -2.121174 -1.516441 18 1 0 -0.576891 1.994285 -0.608519 19 1 0 0.361420 -0.770243 1.720971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442014 0.000000 3 C 2.453386 1.399912 0.000000 4 C 2.806533 2.448884 1.442667 0.000000 5 H 2.687527 2.160538 3.410643 4.598999 0.000000 6 H 1.100791 2.206435 2.820350 2.732540 3.647464 7 C 2.491185 1.423898 2.437395 3.744747 1.090644 8 C 3.752711 2.436646 1.425349 2.496561 3.883052 9 H 3.894263 3.412813 2.165272 1.088356 5.529389 10 C 4.246082 2.809275 2.432114 3.746321 3.419464 11 C 3.747384 2.433376 2.816264 4.246994 2.150904 12 H 4.609210 3.409898 2.161334 2.697903 4.972122 13 H 5.335184 3.898878 3.430444 4.641353 4.305906 14 H 4.640521 3.430790 3.903609 5.332896 2.509624 15 S 2.829106 3.013689 2.699803 2.034076 4.752785 16 O 1.666270 2.455001 2.873887 2.653931 3.837541 17 O 3.867331 3.631250 3.130311 2.785315 5.132541 18 H 1.086356 2.186287 3.421472 3.874915 2.456351 19 H 2.684937 2.783366 2.172892 1.098546 4.892033 6 7 8 9 10 6 H 0.000000 7 C 3.410979 0.000000 8 C 4.216977 2.792822 0.000000 9 H 3.769774 4.590989 2.686560 0.000000 10 C 4.921610 2.417946 1.373044 4.051136 0.000000 11 C 4.596108 1.372818 2.424384 4.848510 1.424052 12 H 4.925411 3.882257 1.089977 2.428167 2.152856 13 H 6.001488 3.391916 2.152058 4.764731 1.089881 14 H 5.533677 2.153285 3.395814 5.912414 2.167128 15 S 3.042620 4.154900 3.716025 2.625752 4.676548 16 O 2.038756 3.537025 4.130652 3.601086 4.837522 17 O 4.314200 4.447925 3.632432 3.021644 4.454079 18 H 1.821909 2.711870 4.604413 4.960545 4.861332 19 H 2.183738 4.184229 3.386248 1.788956 4.568179 11 12 13 14 15 11 C 0.000000 12 H 3.424833 0.000000 13 H 2.166805 2.509156 0.000000 14 H 1.087678 4.308803 2.465013 0.000000 15 S 4.864142 4.050600 5.585495 5.852759 0.000000 16 O 4.594673 4.775637 5.868479 5.516713 1.516132 17 O 4.818621 3.816087 5.175821 5.709854 1.442118 18 H 4.074525 5.538963 5.927841 4.789467 3.578796 19 H 4.897464 3.631202 5.509598 5.976383 2.473489 16 17 18 19 16 O 0.000000 17 O 2.665475 0.000000 18 H 2.169811 4.533556 0.000000 19 H 2.711605 3.583642 3.734912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383861 1.887118 0.476326 2 6 0 -0.678839 0.922641 0.335417 3 6 0 -0.480608 -0.387989 0.785649 4 6 0 0.808691 -0.756339 1.317920 5 1 0 -1.963549 2.254600 -0.779630 6 1 0 0.922641 1.971417 1.432543 7 6 0 -1.849766 1.233887 -0.412609 8 6 0 -1.469996 -1.375563 0.507389 9 1 0 0.939140 -1.793635 1.620440 10 6 0 -2.611969 -1.049116 -0.181508 11 6 0 -2.807674 0.280319 -0.652919 12 1 0 -1.284405 -2.393239 0.850816 13 1 0 -3.378037 -1.794180 -0.395656 14 1 0 -3.712628 0.507579 -1.211894 15 16 0 2.004981 -0.309628 -0.265370 16 8 0 1.684284 1.172112 -0.281381 17 8 0 1.701271 -1.306135 -1.262585 18 1 0 0.309132 2.834495 -0.050041 19 1 0 1.241369 -0.090548 2.077076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7900069 0.8430124 0.7070302 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5175497443 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.006026 0.008944 0.002979 Ang= -1.28 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) = -0.412521243035E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.052990469 -0.013862862 -0.013446118 2 6 -0.013257460 0.000761222 -0.007216204 3 6 -0.003640907 -0.009260320 -0.002882068 4 6 0.023435645 0.005317547 -0.011016571 5 1 -0.001237933 -0.000585784 -0.000789402 6 1 -0.008124840 0.003044479 0.001836684 7 6 0.002172267 0.007349618 0.003194462 8 6 0.002743203 -0.002116800 0.005835424 9 1 0.001269853 -0.000265386 -0.001451502 10 6 -0.004795898 0.004744017 -0.004327399 11 6 -0.002615802 -0.007983227 0.001025749 12 1 -0.001293215 -0.000405981 -0.000714139 13 1 0.000635755 -0.000448042 0.000545610 14 1 0.000342843 0.000905823 -0.000080372 15 16 -0.000160750 -0.036684511 0.023860493 16 8 -0.042774563 0.051898941 0.008450059 17 8 -0.003525512 0.000337679 -0.001623174 18 1 0.000506997 0.000784842 -0.002511428 19 1 -0.002670154 -0.003531256 0.001309895 ------------------------------------------------------------------- Cartesian Forces: Max 0.052990469 RMS 0.013960411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039751272 RMS 0.006360350 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.39D-02 DEPred=-1.53D-02 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-01 DXNew= 8.4853D-01 2.0063D+00 Trust test= 1.57D+00 RLast= 6.69D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01480 0.01620 0.01650 0.01844 0.01858 Eigenvalues --- 0.02022 0.02081 0.02081 0.02161 0.02282 Eigenvalues --- 0.02406 0.03169 0.05817 0.06558 0.07455 Eigenvalues --- 0.08385 0.09263 0.09625 0.11101 0.11968 Eigenvalues --- 0.14930 0.15447 0.15997 0.15999 0.16002 Eigenvalues --- 0.16018 0.20821 0.21730 0.21997 0.22625 Eigenvalues --- 0.23331 0.24263 0.29287 0.34770 0.34799 Eigenvalues --- 0.34859 0.35066 0.35391 0.35491 0.35526 Eigenvalues --- 0.35638 0.36039 0.36413 0.37056 0.43080 Eigenvalues --- 0.47218 0.49787 0.51635 0.54625 0.81875 Eigenvalues --- 1.07626 RFO step: Lambda=-2.07107394D-02 EMin= 1.47967274D-02 Quartic linear search produced a step of 0.61950. Iteration 1 RMS(Cart)= 0.05758128 RMS(Int)= 0.02228524 Iteration 2 RMS(Cart)= 0.01960740 RMS(Int)= 0.00647998 Iteration 3 RMS(Cart)= 0.00087270 RMS(Int)= 0.00642826 Iteration 4 RMS(Cart)= 0.00001654 RMS(Int)= 0.00642825 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00642825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72501 0.01423 0.03631 0.06178 0.10007 2.82508 R2 2.08019 -0.00140 0.00268 0.00398 0.00667 2.08686 R3 3.14879 -0.03975 -0.09065 -0.24124 -0.33199 2.81681 R4 2.05291 0.00196 0.00039 0.00912 0.00951 2.06242 R5 2.64545 0.01175 -0.03967 0.02744 -0.00879 2.63666 R6 2.69078 0.00040 -0.02680 -0.00463 -0.03172 2.65906 R7 2.72625 0.00970 0.02831 0.05250 0.08238 2.80863 R8 2.69352 0.00145 -0.02671 -0.00051 -0.02741 2.66611 R9 2.05669 -0.00005 -0.00119 0.00448 0.00329 2.05999 R10 3.84385 -0.02140 0.04569 -0.07977 -0.03689 3.80696 R11 2.07595 -0.00228 0.00129 0.00067 0.00197 2.07792 R12 2.06102 -0.00007 0.00061 -0.00048 0.00012 2.06114 R13 2.59425 0.00522 0.01499 0.01604 0.03122 2.62547 R14 2.59468 0.00485 0.01506 0.01498 0.03034 2.62502 R15 2.05976 -0.00015 0.00046 -0.00064 -0.00018 2.05958 R16 2.69107 -0.00268 -0.01458 -0.01580 -0.02989 2.66118 R17 2.05958 -0.00020 -0.00004 -0.00089 -0.00093 2.05864 R18 2.05541 -0.00010 0.00001 -0.00050 -0.00049 2.05493 R19 2.86507 0.03603 0.04589 0.06474 0.10746 2.97253 R20 2.72521 0.00130 0.00945 0.00615 0.01560 2.74080 A1 2.09071 -0.00265 -0.04712 -0.03297 -0.11200 1.97871 A2 1.81699 0.00261 0.04402 0.03997 0.08472 1.90171 A3 2.07743 -0.00097 -0.02094 -0.01900 -0.04883 2.02860 A4 1.61670 0.00428 0.14341 0.08920 0.24190 1.85859 A5 1.96901 0.00068 0.00066 -0.01086 -0.03175 1.93726 A6 1.77988 -0.00160 -0.02884 -0.01643 -0.04494 1.73495 A7 2.08335 -0.00062 -0.01204 -0.01210 -0.02548 2.05786 A8 2.10733 0.00074 0.00018 0.01062 0.01191 2.11924 A9 2.08294 -0.00013 0.01084 0.00240 0.01371 2.09665 A10 2.07630 -0.00063 -0.01696 -0.01332 -0.03147 2.04484 A11 2.08013 -0.00124 0.01148 -0.00186 0.00948 2.08961 A12 2.11235 0.00189 0.00251 0.01644 0.02037 2.13272 A13 2.04094 0.00040 -0.03129 -0.00442 -0.03994 2.00100 A14 1.75417 -0.00151 0.03332 0.00678 0.04247 1.79663 A15 2.04004 0.00015 -0.05135 -0.00775 -0.07765 1.96239 A16 1.93390 0.00081 0.01867 -0.00041 0.01636 1.95026 A17 1.91595 -0.00081 -0.01922 -0.01765 -0.05423 1.86172 A18 1.74484 0.00114 0.10719 0.03374 0.14588 1.89072 A19 2.05686 0.00217 0.00950 0.01516 0.02493 2.08179 A20 2.11055 -0.00109 -0.00825 -0.00690 -0.01569 2.09487 A21 2.11574 -0.00107 -0.00124 -0.00826 -0.00923 2.10651 A22 2.10661 -0.00071 -0.00847 -0.00538 -0.01424 2.09237 A23 2.05692 0.00192 0.00824 0.01413 0.02255 2.07947 A24 2.11962 -0.00121 0.00022 -0.00871 -0.00830 2.11132 A25 2.09711 0.00155 -0.00299 0.00551 0.00288 2.09998 A26 2.11841 -0.00173 -0.00352 -0.00938 -0.01308 2.10533 A27 2.06753 0.00018 0.00645 0.00386 0.01014 2.07767 A28 2.08819 0.00162 -0.00272 0.00623 0.00374 2.09193 A29 2.12395 -0.00180 -0.00383 -0.00992 -0.01388 2.11007 A30 2.07091 0.00018 0.00650 0.00368 0.01005 2.08096 A31 1.66941 0.00349 -0.02499 0.01425 -0.01341 1.65600 A32 1.83655 -0.00215 0.01889 -0.00714 0.00931 1.84586 A33 2.24398 -0.00325 -0.01857 -0.03698 -0.05837 2.18561 A34 2.18910 -0.00144 -0.00093 0.01062 0.01006 2.19915 D1 -0.81160 -0.00612 -0.17380 -0.13259 -0.28859 -1.10019 D2 2.47915 -0.00599 -0.16636 -0.13991 -0.29073 2.18842 D3 0.95889 -0.00026 0.01596 -0.01148 0.00715 0.96604 D4 -2.03355 -0.00014 0.02339 -0.01879 0.00502 -2.02854 D5 2.92404 -0.00091 0.00151 -0.01336 -0.01691 2.90714 D6 -0.06840 -0.00079 0.00894 -0.02067 -0.01905 -0.08744 D7 -0.63120 -0.00088 -0.00714 0.00086 -0.01359 -0.64479 D8 1.49153 -0.00174 -0.02361 0.00337 0.00389 1.49541 D9 -2.80216 -0.00019 0.00916 0.01232 0.02726 -2.77490 D10 -0.05443 0.00054 -0.01118 0.00617 -0.00346 -0.05789 D11 -3.01641 0.00024 0.00888 -0.00335 0.00403 -3.01238 D12 2.94012 0.00049 -0.01930 0.01412 -0.00145 2.93867 D13 -0.02186 0.00019 0.00076 0.00460 0.00604 -0.01582 D14 -0.11435 -0.00014 -0.00512 0.00480 0.00092 -0.11343 D15 3.03628 -0.00021 -0.00668 0.00417 -0.00156 3.03472 D16 -3.10683 0.00003 0.00407 -0.00129 0.00204 -3.10479 D17 0.04380 -0.00005 0.00252 -0.00192 -0.00045 0.04336 D18 -3.09903 0.00241 -0.00766 0.03961 0.03461 -3.06442 D19 -1.00529 0.00257 0.02389 0.04157 0.06274 -0.94255 D20 0.86129 0.00307 0.15660 0.08246 0.22699 1.08829 D21 -0.14047 0.00238 -0.02738 0.04729 0.02558 -0.11489 D22 1.95327 0.00254 0.00417 0.04926 0.05371 2.00698 D23 -2.46334 0.00304 0.13687 0.09014 0.21797 -2.24537 D24 -0.01141 -0.00024 -0.00379 -0.00495 -0.00852 -0.01993 D25 3.12084 -0.00007 -0.00743 -0.00103 -0.00800 3.11284 D26 -2.96958 -0.00027 0.01838 -0.01147 0.00489 -2.96468 D27 0.16268 -0.00010 0.01475 -0.00755 0.00542 0.16809 D28 1.08088 -0.00106 -0.00898 -0.01626 -0.02879 1.05209 D29 -1.23257 0.00176 0.01561 0.02080 0.03793 -1.19464 D30 -3.03309 -0.00108 -0.01843 -0.01767 -0.04207 -3.07516 D31 0.93665 0.00173 0.00616 0.01939 0.02465 0.96130 D32 -1.01304 -0.00111 0.01232 -0.02076 -0.01622 -1.02926 D33 2.95670 0.00170 0.03691 0.01630 0.05049 3.00719 D34 -0.03173 -0.00013 -0.00300 -0.00087 -0.00318 -0.03491 D35 3.12787 -0.00001 0.00147 -0.00004 0.00173 3.12960 D36 3.11921 -0.00022 -0.00467 -0.00164 -0.00588 3.11333 D37 -0.00438 -0.00011 -0.00021 -0.00082 -0.00097 -0.00535 D38 0.02380 0.00012 0.00301 0.00231 0.00462 0.02842 D39 -3.13583 0.00012 -0.00123 0.00235 0.00105 -3.13478 D40 -3.10812 -0.00007 0.00676 -0.00187 0.00392 -3.10419 D41 0.01544 -0.00008 0.00252 -0.00184 0.00035 0.01579 D42 -0.00217 0.00006 0.00043 0.00060 0.00122 -0.00095 D43 3.12196 -0.00008 -0.00396 -0.00034 -0.00385 3.11811 D44 -3.12625 0.00008 0.00461 0.00070 0.00497 -3.12128 D45 -0.00212 -0.00005 0.00022 -0.00024 -0.00010 -0.00221 D46 -0.29541 -0.00085 0.01312 -0.00165 0.01595 -0.27945 D47 1.70493 -0.00210 0.00584 -0.01578 -0.00858 1.69634 Item Value Threshold Converged? Maximum Force 0.039751 0.000450 NO RMS Force 0.006360 0.000300 NO Maximum Displacement 0.303858 0.001800 NO RMS Displacement 0.072132 0.001200 NO Predicted change in Energy=-1.804056D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392255 1.035246 -0.073394 2 6 0 -1.479054 0.019082 -0.219045 3 6 0 -1.265305 -1.248137 0.324292 4 6 0 0.062333 -1.507151 0.940138 5 1 0 -2.740603 1.246369 -1.473242 6 1 0 -0.178225 1.300262 0.977072 7 6 0 -2.605313 0.260198 -1.027361 8 6 0 -2.193099 -2.281503 0.075633 9 1 0 0.212294 -2.530831 1.283508 10 6 0 -3.325131 -2.026322 -0.687900 11 6 0 -3.534582 -0.749632 -1.244062 12 1 0 -2.002988 -3.274700 0.482162 13 1 0 -4.052604 -2.813610 -0.882125 14 1 0 -4.415688 -0.575526 -1.857107 15 16 0 1.346189 -1.018725 -0.533491 16 8 0 0.870844 0.477305 -0.634770 17 8 0 1.166364 -2.025136 -1.562265 18 1 0 -0.482386 1.929950 -0.691866 19 1 0 0.260008 -0.853298 1.801817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494970 0.000000 3 C 2.476733 1.395260 0.000000 4 C 2.774470 2.459466 1.486264 0.000000 5 H 2.742059 2.161191 3.410306 4.611153 0.000000 6 H 1.104320 2.182722 2.846437 2.817943 3.545804 7 C 2.531477 1.407114 2.428510 3.756449 1.090709 8 C 3.777045 2.426806 1.410843 2.536526 3.891613 9 H 3.863104 3.408869 2.179152 1.090097 5.530508 10 C 4.283991 2.794906 2.423424 3.794069 3.415983 11 C 3.798746 2.422142 2.803187 4.275788 2.160311 12 H 4.634515 3.408108 2.162419 2.756723 4.980737 13 H 5.372699 3.884196 3.416896 4.686170 4.307458 14 H 4.686601 3.414765 3.890477 5.361453 2.504508 15 S 2.729958 3.026206 2.758319 2.014554 4.766094 16 O 1.490590 2.429983 2.908623 2.659341 3.786429 17 O 3.743256 3.602958 3.174246 2.783741 5.096573 18 H 1.091387 2.206427 3.427211 3.843673 2.485433 19 H 2.740157 2.805222 2.159991 1.099587 4.913072 6 7 8 9 10 6 H 0.000000 7 C 3.315153 0.000000 8 C 4.207297 2.801207 0.000000 9 H 3.863119 4.590084 2.703154 0.000000 10 C 4.872506 2.421063 1.389099 4.080975 0.000000 11 C 4.516706 1.389337 2.426479 4.858021 1.408234 12 H 4.950250 3.890624 1.089884 2.470419 2.162303 13 H 5.949065 3.400594 2.158286 4.791585 1.089386 14 H 5.432057 2.159715 3.403783 5.924938 2.158974 15 S 3.159643 4.182573 3.806862 2.621768 4.781247 16 O 2.091851 3.504986 4.183712 3.627997 4.886428 17 O 4.394818 4.442343 3.746254 3.043748 4.575810 18 H 1.809523 2.721662 4.609981 4.927804 4.871684 19 H 2.347354 4.177820 3.322230 1.756428 4.519723 11 12 13 14 15 11 C 0.000000 12 H 3.420760 0.000000 13 H 2.158553 2.504957 0.000000 14 H 1.087421 4.310317 2.468084 0.000000 15 S 4.939559 4.163887 5.700011 5.928542 0.000000 16 O 4.613501 4.856335 5.927196 5.527204 1.572996 17 O 4.881297 3.973145 5.321833 5.774738 1.450371 18 H 4.098900 5.547878 5.940035 4.806876 3.473249 19 H 4.866933 3.567328 5.444721 5.943653 2.580857 16 17 18 19 16 O 0.000000 17 O 2.685105 0.000000 18 H 1.986119 4.372491 0.000000 19 H 2.842637 3.675831 3.809996 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490683 1.800363 0.495568 2 6 0 -0.674708 0.879043 0.328332 3 6 0 -0.527076 -0.443468 0.747760 4 6 0 0.808458 -0.847896 1.259391 5 1 0 -1.906420 2.298074 -0.739367 6 1 0 0.779170 1.954839 1.550289 7 6 0 -1.821232 1.268963 -0.388197 8 6 0 -1.540860 -1.383675 0.467174 9 1 0 0.900040 -1.906117 1.504530 10 6 0 -2.689715 -0.983388 -0.203271 11 6 0 -2.833046 0.349383 -0.634899 12 1 0 -1.403686 -2.420042 0.775353 13 1 0 -3.482870 -1.697845 -0.420572 14 1 0 -3.730059 0.638267 -1.177483 15 16 0 2.045090 -0.319654 -0.240652 16 8 0 1.677362 1.208756 -0.185352 17 8 0 1.736804 -1.215072 -1.339179 18 1 0 0.434529 2.750913 -0.037749 19 1 0 1.099502 -0.289052 2.160545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8235975 0.8215810 0.6948861 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 344.9400363891 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.022407 0.003551 0.006836 Ang= -2.72 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) = -0.604930482742E-01 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010570776 -0.010643411 -0.008951688 2 6 0.001454899 0.012467470 -0.008730001 3 6 0.016509553 -0.014024237 -0.000272509 4 6 0.004211528 0.006147728 -0.017459416 5 1 -0.000595626 -0.001057258 -0.000216711 6 1 0.001426295 -0.000551794 -0.001486593 7 6 -0.001756226 0.003784153 0.003058141 8 6 -0.000402192 -0.000240210 0.004119635 9 1 0.002726194 -0.000752472 -0.004315147 10 6 -0.000700072 0.001037642 -0.000235538 11 6 0.000052223 -0.001699805 0.000651191 12 1 -0.000915641 0.000431717 -0.000810396 13 1 0.000504284 -0.000591279 0.000519079 14 1 0.000093035 0.000937968 -0.000231975 15 16 -0.009269653 -0.036405682 0.032418956 16 8 -0.017980769 0.031239111 0.005443265 17 8 -0.004399333 0.004578325 0.002703784 18 1 -0.005339280 0.005964723 -0.001808225 19 1 0.003810005 -0.000622689 -0.004395850 ------------------------------------------------------------------- Cartesian Forces: Max 0.036405682 RMS 0.009727869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035261435 RMS 0.005567200 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.92D-02 DEPred=-1.80D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 1.4270D+00 2.2378D+00 Trust test= 1.07D+00 RLast= 7.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01472 0.01622 0.01628 0.01841 0.01853 Eigenvalues --- 0.02008 0.02048 0.02072 0.02134 0.02282 Eigenvalues --- 0.02392 0.03867 0.05739 0.07103 0.07412 Eigenvalues --- 0.08746 0.09352 0.09955 0.11211 0.11826 Eigenvalues --- 0.14965 0.15947 0.15995 0.16000 0.16002 Eigenvalues --- 0.17468 0.20389 0.21995 0.22040 0.22671 Eigenvalues --- 0.23303 0.24212 0.26716 0.34772 0.34799 Eigenvalues --- 0.34861 0.35066 0.35402 0.35490 0.35558 Eigenvalues --- 0.35674 0.35969 0.36131 0.36737 0.39226 Eigenvalues --- 0.46995 0.51213 0.51646 0.54961 0.78182 Eigenvalues --- 1.07666 RFO step: Lambda=-9.99287305D-03 EMin= 1.47189711D-02 Quartic linear search produced a step of 0.14758. Iteration 1 RMS(Cart)= 0.03956859 RMS(Int)= 0.00162420 Iteration 2 RMS(Cart)= 0.00145825 RMS(Int)= 0.00095969 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00095969 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82508 -0.00311 0.01477 0.01359 0.02846 2.85354 R2 2.08686 -0.00127 0.00098 0.00285 0.00383 2.09069 R3 2.81681 -0.01499 -0.04900 -0.05415 -0.10316 2.71365 R4 2.06242 0.00636 0.00140 0.01990 0.02130 2.08373 R5 2.63666 0.01456 -0.00130 0.02052 0.01957 2.65623 R6 2.65906 0.00008 -0.00468 -0.00922 -0.01393 2.64513 R7 2.80863 -0.00890 0.01216 0.00169 0.01406 2.82269 R8 2.66611 -0.00025 -0.00405 -0.01026 -0.01428 2.65182 R9 2.05999 -0.00028 0.00049 0.00185 0.00233 2.06232 R10 3.80696 -0.03526 -0.00544 -0.12840 -0.13411 3.67285 R11 2.07792 -0.00313 0.00029 -0.00288 -0.00259 2.07533 R12 2.06114 -0.00079 0.00002 -0.00244 -0.00242 2.05872 R13 2.62547 0.00053 0.00461 0.00535 0.00993 2.63539 R14 2.62502 0.00024 0.00448 0.00467 0.00917 2.63419 R15 2.05958 -0.00086 -0.00003 -0.00253 -0.00255 2.05703 R16 2.66118 0.00030 -0.00441 -0.00629 -0.01070 2.65047 R17 2.05864 0.00000 -0.00014 -0.00005 -0.00019 2.05845 R18 2.05493 0.00021 -0.00007 0.00058 0.00051 2.05544 R19 2.97253 0.02846 0.01586 0.04813 0.06372 3.03626 R20 2.74080 -0.00455 0.00230 -0.00007 0.00223 2.74303 A1 1.97871 0.00083 -0.01653 -0.01159 -0.03271 1.94600 A2 1.90171 -0.00106 0.01250 0.01037 0.02286 1.92457 A3 2.02860 -0.00242 -0.00721 -0.02931 -0.03874 1.98986 A4 1.85859 -0.00376 0.03570 0.00852 0.04524 1.90383 A5 1.93726 -0.00004 -0.00469 -0.02046 -0.03032 1.90695 A6 1.73495 0.00689 -0.00663 0.05628 0.05004 1.78498 A7 2.05786 0.00088 -0.00376 -0.00187 -0.00618 2.05169 A8 2.11924 0.00025 0.00176 0.00419 0.00596 2.12521 A9 2.09665 -0.00096 0.00202 0.00172 0.00385 2.10050 A10 2.04484 0.00378 -0.00464 0.01043 0.00521 2.05004 A11 2.08961 -0.00207 0.00140 -0.00211 -0.00088 2.08874 A12 2.13272 -0.00138 0.00301 -0.00013 0.00265 2.13537 A13 2.00100 0.00159 -0.00589 -0.00272 -0.00877 1.99223 A14 1.79663 -0.00012 0.00627 0.01055 0.01685 1.81349 A15 1.96239 0.00263 -0.01146 0.01817 0.00505 1.96744 A16 1.95026 -0.00228 0.00241 -0.01976 -0.01742 1.93284 A17 1.86172 0.00154 -0.00800 -0.00073 -0.00984 1.85188 A18 1.89072 -0.00387 0.02153 -0.00616 0.01556 1.90627 A19 2.08179 0.00113 0.00368 0.00742 0.01112 2.09291 A20 2.09487 -0.00035 -0.00232 -0.00337 -0.00572 2.08914 A21 2.10651 -0.00078 -0.00136 -0.00404 -0.00538 2.10112 A22 2.09237 0.00042 -0.00210 -0.00077 -0.00281 2.08956 A23 2.07947 0.00078 0.00333 0.00614 0.00944 2.08890 A24 2.11132 -0.00120 -0.00123 -0.00534 -0.00660 2.10471 A25 2.09998 0.00149 0.00042 0.00227 0.00272 2.10270 A26 2.10533 -0.00171 -0.00193 -0.00733 -0.00928 2.09605 A27 2.07767 0.00022 0.00150 0.00515 0.00663 2.08430 A28 2.09193 0.00149 0.00055 0.00263 0.00316 2.09509 A29 2.11007 -0.00172 -0.00205 -0.00752 -0.00956 2.10051 A30 2.08096 0.00023 0.00148 0.00500 0.00649 2.08744 A31 1.65600 0.00812 -0.00198 0.02469 0.02237 1.67837 A32 1.84586 -0.00545 0.00137 -0.01654 -0.01555 1.83031 A33 2.18561 -0.00603 -0.00861 -0.04699 -0.05588 2.12974 A34 2.19915 -0.00611 0.00148 -0.00660 -0.00518 2.19398 D1 -1.10019 0.00030 -0.04259 -0.05606 -0.09565 -1.19584 D2 2.18842 -0.00098 -0.04291 -0.08745 -0.12753 2.06089 D3 0.96604 -0.00462 0.00106 -0.04558 -0.04422 0.92182 D4 -2.02854 -0.00590 0.00074 -0.07698 -0.07610 -2.10464 D5 2.90714 0.00191 -0.00250 0.01508 0.01074 2.91788 D6 -0.08744 0.00064 -0.00281 -0.01631 -0.02113 -0.10858 D7 -0.64479 0.00141 -0.00201 0.01857 0.01612 -0.62868 D8 1.49541 -0.00045 0.00057 0.01565 0.01847 1.51389 D9 -2.77490 0.00109 0.00402 0.01891 0.02360 -2.75130 D10 -0.05789 0.00028 -0.00051 0.01849 0.01825 -0.03963 D11 -3.01238 -0.00145 0.00059 -0.02885 -0.02825 -3.04063 D12 2.93867 0.00164 -0.00021 0.04968 0.04986 2.98853 D13 -0.01582 -0.00009 0.00089 0.00234 0.00336 -0.01247 D14 -0.11343 0.00110 0.00014 0.02606 0.02641 -0.08702 D15 3.03472 0.00108 -0.00023 0.02346 0.02341 3.05813 D16 -3.10479 -0.00036 0.00030 -0.00573 -0.00552 -3.11031 D17 0.04336 -0.00038 -0.00007 -0.00833 -0.00852 0.03484 D18 -3.06442 0.00245 0.00511 0.02148 0.02667 -3.03775 D19 -0.94255 0.00044 0.00926 0.00283 0.01177 -0.93078 D20 1.08829 -0.00296 0.03350 0.01002 0.04261 1.13090 D21 -0.11489 0.00416 0.00378 0.06989 0.07411 -0.04078 D22 2.00698 0.00216 0.00793 0.05124 0.05921 2.06619 D23 -2.24537 -0.00125 0.03217 0.05843 0.09005 -2.15532 D24 -0.01993 0.00047 -0.00126 0.00407 0.00282 -0.01711 D25 3.11284 0.00067 -0.00118 0.00833 0.00719 3.12003 D26 -2.96468 -0.00191 0.00072 -0.04688 -0.04630 -3.01098 D27 0.16809 -0.00172 0.00080 -0.04262 -0.04193 0.12616 D28 1.05209 -0.00292 -0.00425 -0.01587 -0.02039 1.03170 D29 -1.19464 0.00200 0.00560 0.03037 0.03618 -1.15847 D30 -3.07516 -0.00230 -0.00621 -0.02316 -0.02987 -3.10503 D31 0.96130 0.00261 0.00364 0.02309 0.02670 0.98799 D32 -1.02926 -0.00414 -0.00239 -0.03928 -0.04248 -1.07174 D33 3.00719 0.00078 0.00745 0.00697 0.01409 3.02128 D34 -0.03491 0.00039 -0.00047 0.00768 0.00728 -0.02763 D35 3.12960 0.00007 0.00026 0.00238 0.00267 3.13227 D36 3.11333 0.00037 -0.00087 0.00500 0.00420 3.11754 D37 -0.00535 0.00004 -0.00014 -0.00031 -0.00040 -0.00575 D38 0.02842 -0.00036 0.00068 -0.00466 -0.00404 0.02438 D39 -3.13478 -0.00006 0.00016 -0.00012 0.00001 -3.13477 D40 -3.10419 -0.00057 0.00058 -0.00906 -0.00853 -3.11272 D41 0.01579 -0.00027 0.00005 -0.00452 -0.00448 0.01131 D42 -0.00095 -0.00006 0.00018 -0.00121 -0.00100 -0.00195 D43 3.11811 0.00023 -0.00057 0.00384 0.00336 3.12147 D44 -3.12128 -0.00033 0.00073 -0.00552 -0.00483 -3.12611 D45 -0.00221 -0.00004 -0.00001 -0.00047 -0.00047 -0.00268 D46 -0.27945 -0.00001 0.00235 -0.00303 -0.00016 -0.27961 D47 1.69634 -0.00287 -0.00127 -0.02303 -0.02402 1.67232 Item Value Threshold Converged? Maximum Force 0.035261 0.000450 NO RMS Force 0.005567 0.000300 NO Maximum Displacement 0.162786 0.001800 NO RMS Displacement 0.039246 0.001200 NO Predicted change in Energy=-6.430878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362029 1.033099 -0.109724 2 6 0 -1.463033 0.010931 -0.261866 3 6 0 -1.244281 -1.266277 0.282784 4 6 0 0.080584 -1.524603 0.922434 5 1 0 -2.750894 1.249294 -1.476371 6 1 0 -0.239117 1.342611 0.945311 7 6 0 -2.602998 0.265061 -1.033348 8 6 0 -2.183199 -2.285642 0.062472 9 1 0 0.231210 -2.559285 1.235086 10 6 0 -3.334012 -2.017269 -0.676922 11 6 0 -3.545728 -0.744321 -1.226454 12 1 0 -2.004122 -3.280164 0.467147 13 1 0 -4.069914 -2.802334 -0.846228 14 1 0 -4.439622 -0.555848 -1.816796 15 16 0 1.365868 -1.025331 -0.447348 16 8 0 0.881653 0.499984 -0.590496 17 8 0 1.174777 -1.996461 -1.509135 18 1 0 -0.491725 1.929276 -0.738933 19 1 0 0.247381 -0.908877 1.816382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510028 0.000000 3 C 2.493905 1.405617 0.000000 4 C 2.793403 2.478546 1.493704 0.000000 5 H 2.760641 2.160358 3.419445 4.633145 0.000000 6 H 1.106348 2.174539 2.873255 2.885074 3.490312 7 C 2.542618 1.399744 2.433786 3.772213 1.089429 8 C 3.789506 2.428597 1.403285 2.538391 3.896932 9 H 3.881452 3.423060 2.180785 1.091332 5.545288 10 C 4.296411 2.790418 2.419091 3.802647 3.413148 11 C 3.813430 2.416289 2.801231 4.286804 2.160722 12 H 4.651182 3.414022 2.160344 2.763201 4.985070 13 H 5.385295 3.879661 3.408569 4.689071 4.307271 14 H 4.697405 3.405749 3.888850 5.373465 2.495242 15 S 2.708644 3.018431 2.721034 1.943587 4.814617 16 O 1.436000 2.417586 2.898602 2.651343 3.813350 17 O 3.674010 3.541658 3.097738 2.707847 5.093808 18 H 1.102660 2.202517 3.438286 3.875173 2.471849 19 H 2.802238 2.844413 2.169035 1.098219 4.948695 6 7 8 9 10 6 H 0.000000 7 C 3.265599 0.000000 8 C 4.209879 2.807692 0.000000 9 H 3.940809 4.599506 2.698013 0.000000 10 C 4.847558 2.422902 1.393951 4.081711 0.000000 11 C 4.472754 1.394591 2.427649 4.859890 1.402570 12 H 4.971312 3.895993 1.088534 2.471053 2.161575 13 H 5.921587 3.405257 2.156942 4.784413 1.089285 14 H 5.373791 2.158906 3.408119 5.928273 2.158109 15 S 3.181608 4.214309 3.800549 2.543826 4.808900 16 O 2.079627 3.520525 4.192779 3.621458 4.910791 17 O 4.378676 4.428592 3.718813 2.955984 4.584996 18 H 1.801296 2.704397 4.611818 4.956468 4.863915 19 H 2.462650 4.198066 3.298394 1.749861 4.502386 11 12 13 14 15 11 C 0.000000 12 H 3.416918 0.000000 13 H 2.157489 2.494147 0.000000 14 H 1.087692 4.309287 2.474952 0.000000 15 S 4.980938 4.156610 5.732763 5.983270 0.000000 16 O 4.642676 4.871943 5.957241 5.561885 1.606718 17 O 4.891924 3.957143 5.347491 5.804438 1.451551 18 H 4.088121 5.557000 5.933219 4.787852 3.502196 19 H 4.865553 3.537331 5.414214 5.940759 2.527657 16 17 18 19 16 O 0.000000 17 O 2.676202 0.000000 18 H 1.987731 4.333803 0.000000 19 H 2.860114 3.619664 3.889863 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510456 1.791094 0.476277 2 6 0 -0.669933 0.866118 0.299400 3 6 0 -0.508289 -0.475554 0.686113 4 6 0 0.834697 -0.889439 1.192314 5 1 0 -1.943804 2.313768 -0.674619 6 1 0 0.727169 1.971851 1.546028 7 6 0 -1.838225 1.278592 -0.351941 8 6 0 -1.531838 -1.400647 0.429684 9 1 0 0.930435 -1.960215 1.380141 10 6 0 -2.707701 -0.976939 -0.187500 11 6 0 -2.862987 0.360596 -0.580040 12 1 0 -1.398596 -2.443758 0.710884 13 1 0 -3.508693 -1.688612 -0.383655 14 1 0 -3.778887 0.671689 -1.077457 15 16 0 2.056680 -0.324477 -0.209509 16 8 0 1.676327 1.235495 -0.151537 17 8 0 1.723436 -1.156094 -1.351595 18 1 0 0.403888 2.758626 -0.041782 19 1 0 1.106429 -0.389857 2.131816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8585694 0.8224870 0.6889828 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3279814839 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.010147 -0.002151 -0.000985 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.689789207807E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013935197 -0.003723880 -0.003196914 2 6 0.007122715 0.007120144 -0.003332351 3 6 0.013790318 -0.005101518 0.000780416 4 6 0.000916194 0.005895981 -0.014813209 5 1 -0.000296081 -0.000474925 -0.000220737 6 1 0.003239340 -0.001151628 -0.000684208 7 6 -0.001574380 0.001846087 0.002573506 8 6 -0.000855972 -0.000077498 0.003173124 9 1 0.001305664 -0.002181434 -0.002580775 10 6 -0.001011673 0.000322828 -0.000368543 11 6 -0.000417536 -0.000943163 0.000268507 12 1 -0.000458522 -0.000133640 -0.000545583 13 1 0.000188472 -0.000396872 0.000208992 14 1 -0.000067506 0.000497738 -0.000185670 15 16 -0.006454005 -0.026928371 0.024715951 16 8 0.001467192 0.019257953 -0.001669852 17 8 -0.002680671 0.003056956 -0.000725438 18 1 -0.002186787 0.002141863 -0.001129924 19 1 0.001908434 0.000973381 -0.002267292 ------------------------------------------------------------------- Cartesian Forces: Max 0.026928371 RMS 0.006813434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022638890 RMS 0.003765714 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= -8.49D-03 DEPred=-6.43D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4000D+00 1.0358D+00 Trust test= 1.32D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01467 0.01568 0.01639 0.01841 0.01847 Eigenvalues --- 0.01989 0.02005 0.02064 0.02097 0.02268 Eigenvalues --- 0.02377 0.04701 0.05600 0.07088 0.07544 Eigenvalues --- 0.08396 0.08998 0.09888 0.11081 0.11279 Eigenvalues --- 0.13563 0.15585 0.15987 0.15997 0.16000 Eigenvalues --- 0.16007 0.20053 0.21175 0.21998 0.22560 Eigenvalues --- 0.23227 0.24341 0.25480 0.34771 0.34799 Eigenvalues --- 0.34862 0.35063 0.35405 0.35445 0.35501 Eigenvalues --- 0.35659 0.35738 0.36443 0.36715 0.39086 Eigenvalues --- 0.47059 0.50308 0.51658 0.53681 0.71834 Eigenvalues --- 1.07508 RFO step: Lambda=-6.34139953D-03 EMin= 1.46712155D-02 Quartic linear search produced a step of 0.76544. Iteration 1 RMS(Cart)= 0.04900195 RMS(Int)= 0.00264521 Iteration 2 RMS(Cart)= 0.00277303 RMS(Int)= 0.00057610 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00057607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85354 -0.00700 0.02178 -0.02371 -0.00212 2.85142 R2 2.09069 -0.00061 0.00293 -0.00077 0.00216 2.09286 R3 2.71365 0.00371 -0.07896 0.09651 0.01793 2.73158 R4 2.08373 0.00264 0.01631 0.00466 0.02097 2.10469 R5 2.65623 0.00562 0.01498 0.00898 0.02387 2.68010 R6 2.64513 0.00090 -0.01066 0.00723 -0.00337 2.64176 R7 2.82269 -0.00938 0.01076 -0.02633 -0.01565 2.80704 R8 2.65182 0.00122 -0.01093 0.00939 -0.00142 2.65041 R9 2.06232 0.00151 0.00179 0.00829 0.01008 2.07240 R10 3.67285 -0.02264 -0.10265 -0.10862 -0.21148 3.46137 R11 2.07533 -0.00101 -0.00198 -0.00009 -0.00207 2.07326 R12 2.05872 -0.00030 -0.00185 -0.00052 -0.00237 2.05635 R13 2.63539 0.00067 0.00760 -0.00004 0.00743 2.64282 R14 2.63419 0.00059 0.00702 0.00004 0.00700 2.64118 R15 2.05703 -0.00016 -0.00195 0.00030 -0.00165 2.05538 R16 2.65047 -0.00012 -0.00819 0.00012 -0.00826 2.64221 R17 2.05845 0.00013 -0.00015 0.00060 0.00046 2.05891 R18 2.05544 0.00024 0.00039 0.00089 0.00128 2.05672 R19 3.03626 0.02037 0.04878 0.02147 0.07064 3.10690 R20 2.74303 -0.00116 0.00171 -0.00088 0.00083 2.74386 A1 1.94600 0.00081 -0.02504 0.02574 -0.00025 1.94575 A2 1.92457 0.00100 0.01750 -0.00148 0.01533 1.93990 A3 1.98986 -0.00057 -0.02965 0.01063 -0.02116 1.96870 A4 1.90383 -0.00510 0.03463 -0.07599 -0.04092 1.86291 A5 1.90695 0.00038 -0.02321 0.00976 -0.01562 1.89133 A6 1.78498 0.00336 0.03830 0.02583 0.06460 1.84958 A7 2.05169 0.00118 -0.00473 0.00876 0.00313 2.05481 A8 2.12521 -0.00015 0.00456 -0.00111 0.00279 2.12800 A9 2.10050 -0.00090 0.00295 -0.00492 -0.00192 2.09858 A10 2.05004 0.00337 0.00399 0.01675 0.01955 2.06959 A11 2.08874 -0.00111 -0.00067 -0.00454 -0.00556 2.08318 A12 2.13537 -0.00208 0.00203 -0.00885 -0.00782 2.12756 A13 1.99223 -0.00017 -0.00672 -0.00194 -0.00864 1.98359 A14 1.81349 0.00275 0.01290 0.01910 0.03182 1.84531 A15 1.96744 0.00033 0.00387 0.01082 0.01500 1.98245 A16 1.93284 -0.00229 -0.01333 -0.01220 -0.02488 1.90796 A17 1.85188 0.00184 -0.00753 0.02033 0.01241 1.86429 A18 1.90627 -0.00279 0.01191 -0.03999 -0.02915 1.87712 A19 2.09291 0.00021 0.00851 -0.00139 0.00706 2.09997 A20 2.08914 0.00060 -0.00438 0.00595 0.00170 2.09084 A21 2.10112 -0.00081 -0.00412 -0.00457 -0.00876 2.09237 A22 2.08956 0.00073 -0.00215 0.00568 0.00379 2.09335 A23 2.08890 0.00030 0.00722 0.00054 0.00763 2.09653 A24 2.10471 -0.00104 -0.00505 -0.00623 -0.01143 2.09329 A25 2.10270 0.00025 0.00208 -0.00158 0.00043 2.10313 A26 2.09605 -0.00061 -0.00711 -0.00052 -0.00760 2.08845 A27 2.08430 0.00036 0.00507 0.00214 0.00724 2.09154 A28 2.09509 0.00044 0.00242 -0.00039 0.00189 2.09698 A29 2.10051 -0.00071 -0.00732 -0.00113 -0.00839 2.09212 A30 2.08744 0.00027 0.00497 0.00155 0.00658 2.09402 A31 1.67837 0.00506 0.01712 0.02838 0.04469 1.72305 A32 1.83031 -0.00174 -0.01190 0.00129 -0.00966 1.82065 A33 2.12974 -0.00548 -0.04277 -0.04165 -0.08376 2.04598 A34 2.19398 -0.00772 -0.00396 -0.02641 -0.03052 2.16346 D1 -1.19584 0.00152 -0.07322 0.03639 -0.03595 -1.23179 D2 2.06089 0.00018 -0.09761 0.00977 -0.08673 1.97416 D3 0.92182 -0.00371 -0.03385 -0.04365 -0.07751 0.84431 D4 -2.10464 -0.00506 -0.05825 -0.07027 -0.12829 -2.23293 D5 2.91788 0.00080 0.00822 -0.00583 0.00092 2.91880 D6 -0.10858 -0.00054 -0.01618 -0.03245 -0.04986 -0.15844 D7 -0.62868 0.00241 0.01234 0.04362 0.05601 -0.57266 D8 1.51389 0.00070 0.01414 0.02450 0.03857 1.55246 D9 -2.75130 0.00069 0.01807 0.01723 0.03398 -2.71732 D10 -0.03963 -0.00037 0.01397 -0.00432 0.01051 -0.02912 D11 -3.04063 -0.00160 -0.02162 -0.02952 -0.05045 -3.09108 D12 2.98853 0.00100 0.03816 0.02215 0.06072 3.04925 D13 -0.01247 -0.00023 0.00257 -0.00305 -0.00024 -0.01270 D14 -0.08702 0.00121 0.02022 0.02391 0.04389 -0.04313 D15 3.05813 0.00132 0.01792 0.02639 0.04405 3.10218 D16 -3.11031 -0.00031 -0.00422 -0.00433 -0.00848 -3.11879 D17 0.03484 -0.00019 -0.00652 -0.00185 -0.00832 0.02652 D18 -3.03775 0.00073 0.02042 0.00567 0.02642 -3.01132 D19 -0.93078 -0.00034 0.00901 0.00238 0.01216 -0.91863 D20 1.13090 -0.00184 0.03262 -0.02838 0.00468 1.13558 D21 -0.04078 0.00210 0.05673 0.03204 0.08928 0.04850 D22 2.06619 0.00103 0.04532 0.02875 0.07502 2.14120 D23 -2.15532 -0.00047 0.06893 -0.00201 0.06754 -2.08778 D24 -0.01711 0.00051 0.00216 0.00751 0.00932 -0.00779 D25 3.12003 0.00044 0.00550 0.00258 0.00776 3.12779 D26 -3.01098 -0.00124 -0.03544 -0.02111 -0.05602 -3.06700 D27 0.12616 -0.00131 -0.03209 -0.02604 -0.05758 0.06858 D28 1.03170 -0.00259 -0.01561 -0.00643 -0.02151 1.01019 D29 -1.15847 0.00187 0.02769 0.02685 0.05470 -1.10377 D30 -3.10503 -0.00235 -0.02286 -0.00366 -0.02630 -3.13133 D31 0.98799 0.00211 0.02043 0.02962 0.04991 1.03790 D32 -1.07174 -0.00311 -0.03251 -0.00987 -0.04165 -1.11339 D33 3.02128 0.00135 0.01078 0.02341 0.03456 3.05584 D34 -0.02763 0.00032 0.00557 0.00232 0.00774 -0.01989 D35 3.13227 0.00004 0.00205 0.00034 0.00238 3.13465 D36 3.11754 0.00043 0.00322 0.00481 0.00787 3.12540 D37 -0.00575 0.00015 -0.00031 0.00283 0.00251 -0.00324 D38 0.02438 -0.00035 -0.00309 -0.00698 -0.00988 0.01450 D39 -3.13477 -0.00016 0.00001 -0.00430 -0.00423 -3.13900 D40 -3.11272 -0.00028 -0.00653 -0.00202 -0.00837 -3.12109 D41 0.01131 -0.00009 -0.00343 0.00066 -0.00272 0.00859 D42 -0.00195 -0.00007 -0.00077 0.00204 0.00131 -0.00064 D43 3.12147 0.00020 0.00257 0.00398 0.00652 3.12799 D44 -3.12611 -0.00025 -0.00370 -0.00059 -0.00420 -3.13030 D45 -0.00268 0.00003 -0.00036 0.00135 0.00101 -0.00167 D46 -0.27961 0.00019 -0.00012 -0.02042 -0.02027 -0.29988 D47 1.67232 -0.00035 -0.01839 -0.01376 -0.03285 1.63947 Item Value Threshold Converged? Maximum Force 0.022639 0.000450 NO RMS Force 0.003766 0.000300 NO Maximum Displacement 0.250321 0.001800 NO RMS Displacement 0.048911 0.001200 NO Predicted change in Energy=-6.152490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357696 1.046203 -0.149809 2 6 0 -1.441880 0.009728 -0.314312 3 6 0 -1.210810 -1.279207 0.230377 4 6 0 0.090669 -1.547181 0.894317 5 1 0 -2.775692 1.250229 -1.478962 6 1 0 -0.272191 1.380185 0.902658 7 6 0 -2.606988 0.267817 -1.042467 8 6 0 -2.169106 -2.286245 0.044235 9 1 0 0.235607 -2.598662 1.170097 10 6 0 -3.341862 -2.010780 -0.664427 11 6 0 -3.561807 -0.740801 -1.206397 12 1 0 -1.998777 -3.282714 0.445531 13 1 0 -4.084316 -2.795820 -0.804223 14 1 0 -4.472306 -0.539235 -1.767571 15 16 0 1.375531 -1.055246 -0.314884 16 8 0 0.933282 0.514392 -0.523960 17 8 0 1.177158 -1.956278 -1.436074 18 1 0 -0.517176 1.943021 -0.790698 19 1 0 0.249157 -0.955563 1.804564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508906 0.000000 3 C 2.505968 1.418250 0.000000 4 C 2.831408 2.496689 1.485420 0.000000 5 H 2.766763 2.162014 3.430560 4.655532 0.000000 6 H 1.107493 2.174245 2.899195 2.949781 3.457820 7 C 2.542054 1.397962 2.441870 3.784535 1.088173 8 C 3.797903 2.434934 1.402536 2.524963 3.898041 9 H 3.921633 3.438187 2.171671 1.096665 5.558722 10 C 4.302932 2.795525 2.424305 3.798272 3.408547 11 C 3.817864 2.419339 2.807381 4.289968 2.157885 12 H 4.667666 3.424568 2.163614 2.753047 4.985463 13 H 5.392319 3.885046 3.409920 4.677033 4.305611 14 H 4.696891 3.405408 3.895730 5.377949 2.482735 15 S 2.728995 3.011972 2.652664 1.831676 4.889064 16 O 1.445489 2.437219 2.895367 2.640377 3.899997 17 O 3.609037 3.461631 2.989628 2.603564 5.090044 18 H 1.113757 2.195368 3.450576 3.923042 2.460602 19 H 2.862676 2.877677 2.171246 1.097123 4.979635 6 7 8 9 10 6 H 0.000000 7 C 3.236070 0.000000 8 C 4.216383 2.809964 0.000000 9 H 4.020025 4.603530 2.673540 0.000000 10 C 4.835005 2.423832 1.397655 4.063172 0.000000 11 C 4.446152 1.398522 2.427364 4.849714 1.398197 12 H 4.993265 3.897477 1.087658 2.446507 2.157243 13 H 5.906333 3.409565 2.155825 4.753794 1.089528 14 H 5.334347 2.157897 3.411658 5.919086 2.158767 15 S 3.182565 4.259147 3.769453 2.426257 4.825869 16 O 2.058641 3.586525 4.217965 3.612158 4.967201 17 O 4.324612 4.406959 3.673919 2.844522 4.584752 18 H 1.801182 2.690169 4.616565 5.003826 4.860796 19 H 2.557529 4.214239 3.273754 1.761393 4.483839 11 12 13 14 15 11 C 0.000000 12 H 3.410755 0.000000 13 H 2.158209 2.479601 0.000000 14 H 1.088372 4.306139 2.484100 0.000000 15 S 5.027025 4.114097 5.751433 6.047624 0.000000 16 O 4.716679 4.894374 6.017670 5.645979 1.644099 17 O 4.897747 3.922555 5.365369 5.833896 1.451991 18 H 4.079888 5.570611 5.931382 4.770632 3.577477 19 H 4.861631 3.509389 5.382500 5.935123 2.402231 16 17 18 19 16 O 0.000000 17 O 2.644927 0.000000 18 H 2.053280 4.300210 0.000000 19 H 2.837397 3.516298 3.965405 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.497955 1.807930 0.441122 2 6 0 -0.664524 0.864057 0.255266 3 6 0 -0.472948 -0.496307 0.607603 4 6 0 0.862257 -0.921417 1.100535 5 1 0 -2.011330 2.319539 -0.606122 6 1 0 0.701175 1.994848 1.513645 7 6 0 -1.870742 1.280282 -0.315778 8 6 0 -1.510319 -1.415183 0.391653 9 1 0 0.959947 -2.006506 1.225882 10 6 0 -2.721185 -0.983909 -0.157203 11 6 0 -2.902748 0.356718 -0.510346 12 1 0 -1.372268 -2.463799 0.645320 13 1 0 -3.524831 -1.701178 -0.320758 14 1 0 -3.844667 0.680827 -0.948859 15 16 0 2.062385 -0.346360 -0.158052 16 8 0 1.710529 1.259261 -0.122850 17 8 0 1.702299 -1.079150 -1.358732 18 1 0 0.342157 2.788932 -0.062677 19 1 0 1.142556 -0.464803 2.057936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9015135 0.8242655 0.6814658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7038726848 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008264 -0.002878 -0.002074 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.740103032434E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-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 -0.007023645 -0.004967685 -0.002901371 2 6 0.007858433 -0.001633047 0.001377477 3 6 -0.003475875 0.002844777 -0.001744159 4 6 -0.003509425 0.001982751 0.000982128 5 1 0.000227514 0.000255150 -0.000260740 6 1 0.001069871 -0.000335416 -0.000236288 7 6 0.000001216 -0.000616382 0.002743778 8 6 0.000062646 0.001852074 0.001349230 9 1 -0.001281546 -0.003507800 0.001306971 10 6 -0.000033170 -0.000293493 0.000200091 11 6 0.000022496 0.000485580 -0.000032555 12 1 0.000225632 -0.000288328 -0.000062347 13 1 -0.000010189 -0.000012415 -0.000017579 14 1 -0.000021704 0.000015300 -0.000022168 15 16 0.009712488 -0.007560256 0.000856084 16 8 -0.006043322 0.016342283 -0.000718117 17 8 0.000479672 -0.000767668 -0.007134719 18 1 0.004350240 -0.004864753 0.000015607 19 1 -0.002611331 0.001069327 0.004298676 ------------------------------------------------------------------- Cartesian Forces: Max 0.016342283 RMS 0.003739502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010601890 RMS 0.002460229 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= -5.03D-03 DEPred=-6.15D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 2.4000D+00 1.1977D+00 Trust test= 8.18D-01 RLast= 3.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01445 0.01542 0.01648 0.01801 0.01843 Eigenvalues --- 0.01929 0.01995 0.02049 0.02063 0.02250 Eigenvalues --- 0.02368 0.04672 0.05610 0.06982 0.07599 Eigenvalues --- 0.08252 0.09298 0.10181 0.11050 0.11678 Eigenvalues --- 0.13894 0.15990 0.15998 0.16000 0.16006 Eigenvalues --- 0.19558 0.19991 0.21999 0.22303 0.23041 Eigenvalues --- 0.23403 0.24457 0.25549 0.34771 0.34799 Eigenvalues --- 0.34862 0.35064 0.35438 0.35446 0.35571 Eigenvalues --- 0.35663 0.36081 0.36674 0.36783 0.39841 Eigenvalues --- 0.47586 0.49774 0.51676 0.53122 0.68975 Eigenvalues --- 1.07981 RFO step: Lambda=-2.68865345D-03 EMin= 1.44502551D-02 Quartic linear search produced a step of -0.09016. Iteration 1 RMS(Cart)= 0.03871028 RMS(Int)= 0.00099144 Iteration 2 RMS(Cart)= 0.00102059 RMS(Int)= 0.00015525 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00015525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85142 -0.00619 0.00019 -0.00196 -0.00166 2.84976 R2 2.09286 -0.00024 -0.00020 0.00084 0.00065 2.09350 R3 2.73158 -0.00549 -0.00162 -0.04662 -0.04834 2.68324 R4 2.10469 -0.00455 -0.00189 -0.00409 -0.00598 2.09871 R5 2.68010 -0.00523 -0.00215 -0.01004 -0.01210 2.66801 R6 2.64176 -0.00112 0.00030 -0.00746 -0.00713 2.63463 R7 2.80704 -0.00067 0.00141 -0.00025 0.00113 2.80817 R8 2.65041 -0.00118 0.00013 -0.00712 -0.00699 2.64342 R9 2.07240 0.00352 -0.00091 0.01176 0.01085 2.08325 R10 3.46137 0.01060 0.01907 -0.01279 0.00635 3.46772 R11 2.07326 0.00377 0.00019 0.00908 0.00926 2.08253 R12 2.05635 0.00030 0.00021 0.00003 0.00025 2.05660 R13 2.64282 -0.00044 -0.00067 0.00431 0.00364 2.64646 R14 2.64118 -0.00043 -0.00063 0.00400 0.00334 2.64452 R15 2.05538 0.00028 0.00015 0.00014 0.00029 2.05567 R16 2.64221 -0.00040 0.00075 -0.00570 -0.00498 2.63723 R17 2.05891 0.00002 -0.00004 0.00011 0.00007 2.05898 R18 2.05672 0.00003 -0.00012 0.00043 0.00032 2.05704 R19 3.10690 0.01022 -0.00637 0.03980 0.03331 3.14021 R20 2.74386 0.00592 -0.00007 0.00667 0.00660 2.75046 A1 1.94575 -0.00128 0.00002 -0.01271 -0.01275 1.93299 A2 1.93990 0.00547 -0.00138 0.03633 0.03507 1.97497 A3 1.96870 0.00167 0.00191 -0.00350 -0.00146 1.96725 A4 1.86291 -0.00190 0.00369 -0.00630 -0.00276 1.86015 A5 1.89133 0.00119 0.00141 0.00143 0.00275 1.89408 A6 1.84958 -0.00558 -0.00582 -0.01602 -0.02179 1.82780 A7 2.05481 0.00223 -0.00028 0.00925 0.00870 2.06351 A8 2.12800 -0.00185 -0.00025 -0.00479 -0.00533 2.12267 A9 2.09858 -0.00033 0.00017 -0.00178 -0.00177 2.09681 A10 2.06959 -0.00090 -0.00176 -0.00189 -0.00387 2.06572 A11 2.08318 0.00109 0.00050 0.00419 0.00476 2.08794 A12 2.12756 -0.00017 0.00070 0.00010 0.00076 2.12832 A13 1.98359 -0.00157 0.00078 -0.01729 -0.01670 1.96689 A14 1.84531 0.00161 -0.00287 0.02120 0.01811 1.86342 A15 1.98245 -0.00233 -0.00135 -0.02472 -0.02643 1.95602 A16 1.90796 0.00137 0.00224 0.00952 0.01182 1.91978 A17 1.86429 0.00000 -0.00112 -0.00334 -0.00505 1.85924 A18 1.87712 0.00123 0.00263 0.01797 0.02099 1.89811 A19 2.09997 -0.00057 -0.00064 0.00147 0.00080 2.10077 A20 2.09084 0.00076 -0.00015 0.00226 0.00218 2.09302 A21 2.09237 -0.00019 0.00079 -0.00373 -0.00297 2.08940 A22 2.09335 0.00016 -0.00034 0.00004 -0.00030 2.09305 A23 2.09653 -0.00017 -0.00069 0.00339 0.00270 2.09924 A24 2.09329 0.00001 0.00103 -0.00344 -0.00241 2.09088 A25 2.10313 -0.00095 -0.00004 -0.00315 -0.00321 2.09992 A26 2.08845 0.00048 0.00069 -0.00160 -0.00090 2.08755 A27 2.09154 0.00047 -0.00065 0.00477 0.00413 2.09567 A28 2.09698 -0.00071 -0.00017 -0.00137 -0.00153 2.09544 A29 2.09212 0.00034 0.00076 -0.00264 -0.00189 2.09023 A30 2.09402 0.00037 -0.00059 0.00403 0.00343 2.09745 A31 1.72305 -0.00344 -0.00403 0.00448 0.00024 1.72329 A32 1.82065 0.00557 0.00087 0.02462 0.02548 1.84613 A33 2.04598 -0.00279 0.00755 -0.05039 -0.04281 2.00317 A34 2.16346 -0.00251 0.00275 -0.01314 -0.01085 2.15261 D1 -1.23179 0.00070 0.00324 -0.03496 -0.03172 -1.26351 D2 1.97416 -0.00001 0.00782 -0.08268 -0.07494 1.89922 D3 0.84431 0.00108 0.00699 -0.02718 -0.02041 0.82390 D4 -2.23293 0.00037 0.01157 -0.07489 -0.06363 -2.29656 D5 2.91880 -0.00112 -0.00008 -0.02482 -0.02487 2.89393 D6 -0.15844 -0.00183 0.00450 -0.07253 -0.06809 -0.22653 D7 -0.57266 0.00215 -0.00505 0.04854 0.04331 -0.52935 D8 1.55246 0.00260 -0.00348 0.05047 0.04692 1.59938 D9 -2.71732 0.00047 -0.00306 0.04170 0.03881 -2.67851 D10 -0.02912 0.00025 -0.00095 -0.00510 -0.00640 -0.03552 D11 -3.09108 -0.00014 0.00455 -0.03844 -0.03418 -3.12526 D12 3.04925 0.00089 -0.00547 0.04165 0.03601 3.08526 D13 -0.01270 0.00050 0.00002 0.00831 0.00823 -0.00447 D14 -0.04313 0.00058 -0.00396 0.04285 0.03881 -0.00432 D15 3.10218 0.00037 -0.00397 0.03990 0.03586 3.13803 D16 -3.11879 -0.00024 0.00076 -0.00643 -0.00560 -3.12438 D17 0.02652 -0.00045 0.00075 -0.00938 -0.00855 0.01797 D18 -3.01132 -0.00089 -0.00238 0.01618 0.01407 -2.99726 D19 -0.91863 0.00096 -0.00110 0.03211 0.03094 -0.88768 D20 1.13558 0.00222 -0.00042 0.05411 0.05331 1.18889 D21 0.04850 -0.00043 -0.00805 0.05060 0.04271 0.09122 D22 2.14120 0.00142 -0.00676 0.06653 0.05958 2.20079 D23 -2.08778 0.00268 -0.00609 0.08853 0.08195 -2.00583 D24 -0.00779 -0.00023 -0.00084 -0.00212 -0.00290 -0.01070 D25 3.12779 -0.00014 -0.00070 -0.00325 -0.00390 3.12389 D26 -3.06700 -0.00060 0.00505 -0.03652 -0.03150 -3.09851 D27 0.06858 -0.00051 0.00519 -0.03764 -0.03250 0.03608 D28 1.01019 -0.00151 0.00194 -0.01362 -0.01181 0.99838 D29 -1.10377 0.00100 -0.00493 0.03107 0.02618 -1.07759 D30 -3.13133 -0.00167 0.00237 -0.01634 -0.01411 3.13774 D31 1.03790 0.00085 -0.00450 0.02835 0.02387 1.06177 D32 -1.11339 -0.00030 0.00376 -0.00562 -0.00206 -1.11545 D33 3.05584 0.00222 -0.00312 0.03907 0.03592 3.09176 D34 -0.01989 0.00014 -0.00070 0.00428 0.00356 -0.01633 D35 3.13465 0.00016 -0.00021 0.00285 0.00261 3.13726 D36 3.12540 -0.00006 -0.00071 0.00133 0.00062 3.12602 D37 -0.00324 -0.00004 -0.00023 -0.00010 -0.00033 -0.00357 D38 0.01450 -0.00009 0.00089 -0.00299 -0.00210 0.01240 D39 -3.13900 0.00003 0.00038 -0.00107 -0.00071 -3.13971 D40 -3.12109 -0.00018 0.00075 -0.00189 -0.00113 -3.12222 D41 0.00859 -0.00006 0.00025 0.00003 0.00027 0.00885 D42 -0.00064 0.00013 -0.00012 0.00191 0.00177 0.00113 D43 3.12799 0.00011 -0.00059 0.00329 0.00268 3.13067 D44 -3.13030 0.00001 0.00038 0.00004 0.00040 -3.12990 D45 -0.00167 -0.00001 -0.00009 0.00142 0.00132 -0.00035 D46 -0.29988 -0.00053 0.00183 -0.02374 -0.02184 -0.32172 D47 1.63947 0.00293 0.00296 -0.01021 -0.00723 1.63225 Item Value Threshold Converged? Maximum Force 0.010602 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.159390 0.001800 NO RMS Displacement 0.038831 0.001200 NO Predicted change in Energy=-1.432941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.348707 1.030587 -0.171379 2 6 0 -1.424698 -0.011849 -0.343771 3 6 0 -1.206344 -1.294135 0.205212 4 6 0 0.089332 -1.560762 0.882254 5 1 0 -2.763702 1.240864 -1.483931 6 1 0 -0.311193 1.386330 0.877114 7 6 0 -2.598667 0.258540 -1.045516 8 6 0 -2.176501 -2.289146 0.045560 9 1 0 0.220614 -2.623015 1.146233 10 6 0 -3.360528 -2.005400 -0.644330 11 6 0 -3.572764 -0.737557 -1.187577 12 1 0 -2.011971 -3.285504 0.449955 13 1 0 -4.113487 -2.783765 -0.764137 14 1 0 -4.490170 -0.522370 -1.732533 15 16 0 1.410639 -1.034418 -0.277257 16 8 0 0.950296 0.549020 -0.482544 17 8 0 1.257839 -1.871932 -1.457785 18 1 0 -0.491317 1.908226 -0.836830 19 1 0 0.192128 -0.989869 1.819257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508028 0.000000 3 C 2.506331 1.411849 0.000000 4 C 2.831450 2.488887 1.486019 0.000000 5 H 2.756666 2.159210 3.421227 4.646262 0.000000 6 H 1.107835 2.164569 2.904762 2.974189 3.407418 7 C 2.534264 1.394188 2.431807 3.775116 1.088304 8 C 3.795856 2.429582 1.398836 2.522816 3.891673 9 H 3.925435 3.427150 2.165099 1.102407 5.545581 10 C 4.302553 2.794999 2.422422 3.798644 3.405783 11 C 3.814910 2.419266 2.801712 4.286353 2.157906 12 H 4.667027 3.419313 2.162055 2.752652 4.979259 13 H 5.392051 3.884561 3.407362 4.676541 4.305539 14 H 4.690479 3.403882 3.890244 5.374683 2.480220 15 S 2.714913 3.014831 2.673729 1.835036 4.904905 16 O 1.419909 2.444265 2.919131 2.656147 3.908351 17 O 3.558152 3.449194 3.028466 2.634012 5.085565 18 H 1.110591 2.191118 3.442707 3.914880 2.455167 19 H 2.887451 2.872166 2.157184 1.102025 4.962273 6 7 8 9 10 6 H 0.000000 7 C 3.193894 0.000000 8 C 4.204757 2.803458 0.000000 9 H 4.053405 4.588624 2.658780 0.000000 10 C 4.808021 2.422149 1.399422 4.051191 0.000000 11 C 4.405870 1.400448 2.424378 4.836460 1.395560 12 H 4.990104 3.891130 1.087811 2.430665 2.157483 13 H 5.877146 3.410201 2.156890 4.739176 1.089566 14 H 5.283678 2.158610 3.411184 5.906903 2.158623 15 S 3.187052 4.282114 3.813939 2.442565 4.882785 16 O 2.034973 3.605060 4.255695 3.639665 5.013426 17 O 4.304636 4.425101 3.772108 2.901874 4.691357 18 H 1.800673 2.684388 4.608296 4.997153 4.856531 19 H 2.605242 4.189748 3.231799 1.766618 4.440938 11 12 13 14 15 11 C 0.000000 12 H 3.407290 0.000000 13 H 2.158391 2.478333 0.000000 14 H 1.088538 4.305768 2.488692 0.000000 15 S 5.074556 4.160587 5.814915 6.099145 0.000000 16 O 4.755043 4.934385 6.068661 5.684103 1.661726 17 O 4.969361 4.040954 5.492151 5.910703 1.455481 18 H 4.076581 5.562646 5.927915 4.764547 3.548198 19 H 4.824845 3.464532 5.332008 5.895565 2.425308 16 17 18 19 16 O 0.000000 17 O 2.628057 0.000000 18 H 2.012762 4.211262 0.000000 19 H 2.870764 3.557074 3.990094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.504577 1.774266 0.448131 2 6 0 -0.659125 0.839830 0.231851 3 6 0 -0.492699 -0.522171 0.564376 4 6 0 0.832828 -0.969492 1.065509 5 1 0 -1.992463 2.332939 -0.577484 6 1 0 0.660607 1.963388 1.528495 7 6 0 -1.865636 1.286973 -0.304948 8 6 0 -1.546534 -1.418413 0.357197 9 1 0 0.904781 -2.065655 1.157975 10 6 0 -2.760977 -0.959265 -0.165004 11 6 0 -2.921933 0.387234 -0.494582 12 1 0 -1.424253 -2.473016 0.594247 13 1 0 -3.578991 -1.661513 -0.322650 14 1 0 -3.864172 0.739972 -0.910127 15 16 0 2.084388 -0.357016 -0.128572 16 8 0 1.730699 1.264976 -0.055248 17 8 0 1.765380 -0.994029 -1.397775 18 1 0 0.372184 2.750084 -0.065351 19 1 0 1.060473 -0.555301 2.061040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9301173 0.8093140 0.6727267 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3538982609 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.012927 0.003901 0.002031 Ang= -1.56 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) = -0.756960084082E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 -0.014121974 0.001291934 0.000143397 2 6 0.006498078 0.001999952 0.001318174 3 6 0.000167195 0.000094300 0.000232110 4 6 -0.002991117 -0.000402888 0.001065873 5 1 0.000079405 0.000384215 -0.000298527 6 1 -0.000064280 0.000754339 0.001224487 7 6 -0.003050652 -0.000037787 -0.000193119 8 6 -0.001925588 -0.000699759 0.000235395 9 1 0.000312735 -0.000668303 0.000118206 10 6 0.000555326 -0.001685829 0.000805120 11 6 0.000103324 0.002062709 -0.000770024 12 1 0.000146613 -0.000209194 0.000074365 13 1 -0.000024405 0.000138463 -0.000004038 14 1 0.000004666 -0.000065887 0.000068736 15 16 0.006342432 -0.006175880 0.000703318 16 8 0.006852681 0.004061682 -0.002868736 17 8 -0.000040901 0.000486047 -0.002750175 18 1 0.001569138 -0.001506695 -0.000680335 19 1 -0.000412676 0.000178583 0.001575774 ------------------------------------------------------------------- Cartesian Forces: Max 0.014121974 RMS 0.002812496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009080151 RMS 0.001507511 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -1.69D-03 DEPred=-1.43D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.4000D+00 7.3297D-01 Trust test= 1.18D+00 RLast= 2.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01066 0.01530 0.01649 0.01676 0.01837 Eigenvalues --- 0.01894 0.01993 0.02039 0.02059 0.02245 Eigenvalues --- 0.02367 0.04956 0.05523 0.06821 0.07230 Eigenvalues --- 0.07753 0.09405 0.10326 0.11252 0.12000 Eigenvalues --- 0.14067 0.15989 0.15999 0.16000 0.16006 Eigenvalues --- 0.18766 0.20679 0.21999 0.22195 0.22973 Eigenvalues --- 0.23887 0.24659 0.30878 0.34772 0.34799 Eigenvalues --- 0.34862 0.35064 0.35368 0.35492 0.35520 Eigenvalues --- 0.35578 0.35966 0.36742 0.37599 0.39837 Eigenvalues --- 0.46780 0.51648 0.51800 0.52668 0.64316 Eigenvalues --- 1.07562 RFO step: Lambda=-1.27531998D-03 EMin= 1.06599930D-02 Quartic linear search produced a step of 0.26576. Iteration 1 RMS(Cart)= 0.03779168 RMS(Int)= 0.00097667 Iteration 2 RMS(Cart)= 0.00105817 RMS(Int)= 0.00017676 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00017676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84976 -0.00383 -0.00044 -0.01449 -0.01500 2.83476 R2 2.09350 0.00140 0.00017 0.00324 0.00341 2.09692 R3 2.68324 0.00908 -0.01285 0.03687 0.02394 2.70718 R4 2.09871 -0.00098 -0.00159 -0.00297 -0.00456 2.09415 R5 2.66801 0.00121 -0.00321 0.00888 0.00564 2.67365 R6 2.63463 0.00256 -0.00190 0.00902 0.00714 2.64177 R7 2.80817 0.00088 0.00030 -0.00448 -0.00414 2.80402 R8 2.64342 0.00171 -0.00186 0.00594 0.00408 2.64750 R9 2.08325 0.00071 0.00288 0.00432 0.00720 2.09045 R10 3.46772 0.00539 0.00169 0.00270 0.00450 3.47221 R11 2.08253 0.00139 0.00246 0.00460 0.00706 2.08959 R12 2.05660 0.00046 0.00007 0.00147 0.00154 2.05814 R13 2.64646 -0.00064 0.00097 -0.00125 -0.00028 2.64618 R14 2.64452 -0.00025 0.00089 -0.00052 0.00036 2.64488 R15 2.05567 0.00024 0.00008 0.00065 0.00072 2.05639 R16 2.63723 0.00168 -0.00132 0.00491 0.00357 2.64080 R17 2.05898 -0.00008 0.00002 -0.00028 -0.00026 2.05872 R18 2.05704 -0.00005 0.00008 -0.00004 0.00005 2.05709 R19 3.14021 0.00650 0.00885 0.01943 0.02830 3.16850 R20 2.75046 0.00196 0.00175 0.00263 0.00438 2.75484 A1 1.93299 -0.00049 -0.00339 0.00124 -0.00197 1.93103 A2 1.97497 0.00081 0.00932 0.01121 0.02013 1.99510 A3 1.96725 0.00087 -0.00039 0.00391 0.00364 1.97088 A4 1.86015 -0.00035 -0.00073 -0.01523 -0.01601 1.84414 A5 1.89408 0.00040 0.00073 0.01027 0.01084 1.90492 A6 1.82780 -0.00132 -0.00579 -0.01283 -0.01834 1.80945 A7 2.06351 0.00155 0.00231 0.01430 0.01603 2.07954 A8 2.12267 -0.00104 -0.00142 -0.01012 -0.01164 2.11103 A9 2.09681 -0.00050 -0.00047 -0.00376 -0.00427 2.09254 A10 2.06572 0.00043 -0.00103 0.00587 0.00448 2.07020 A11 2.08794 -0.00015 0.00127 -0.00088 0.00041 2.08835 A12 2.12832 -0.00028 0.00020 -0.00426 -0.00406 2.12426 A13 1.96689 -0.00009 -0.00444 -0.00094 -0.00551 1.96138 A14 1.86342 0.00124 0.00481 0.01486 0.01938 1.88280 A15 1.95602 -0.00073 -0.00702 -0.00540 -0.01243 1.94359 A16 1.91978 -0.00065 0.00314 -0.00283 0.00051 1.92029 A17 1.85924 -0.00005 -0.00134 -0.00011 -0.00171 1.85753 A18 1.89811 0.00026 0.00558 -0.00609 -0.00041 1.89770 A19 2.10077 -0.00020 0.00021 -0.00050 -0.00030 2.10047 A20 2.09302 0.00023 0.00058 0.00232 0.00292 2.09594 A21 2.08940 -0.00003 -0.00079 -0.00182 -0.00262 2.08677 A22 2.09305 0.00016 -0.00008 0.00162 0.00153 2.09459 A23 2.09924 -0.00018 0.00072 -0.00007 0.00065 2.09989 A24 2.09088 0.00002 -0.00064 -0.00156 -0.00220 2.08868 A25 2.09992 0.00018 -0.00085 0.00042 -0.00045 2.09947 A26 2.08755 0.00002 -0.00024 -0.00073 -0.00097 2.08658 A27 2.09567 -0.00020 0.00110 0.00033 0.00143 2.09710 A28 2.09544 0.00009 -0.00041 0.00034 -0.00007 2.09537 A29 2.09023 0.00003 -0.00050 -0.00101 -0.00151 2.08872 A30 2.09745 -0.00012 0.00091 0.00071 0.00162 2.09907 A31 1.72329 -0.00108 0.00006 0.00476 0.00431 1.72760 A32 1.84613 0.00206 0.00677 0.01488 0.02176 1.86789 A33 2.00317 -0.00191 -0.01138 -0.03465 -0.04576 1.95741 A34 2.15261 -0.00146 -0.00288 -0.00436 -0.00807 2.14454 D1 -1.26351 -0.00018 -0.00843 -0.02133 -0.02981 -1.29332 D2 1.89922 -0.00053 -0.01992 -0.04432 -0.06429 1.83492 D3 0.82390 -0.00043 -0.00542 -0.03237 -0.03812 0.78578 D4 -2.29656 -0.00078 -0.01691 -0.05536 -0.07261 -2.36917 D5 2.89393 -0.00096 -0.00661 -0.03827 -0.04503 2.84890 D6 -0.22653 -0.00130 -0.01810 -0.06126 -0.07951 -0.30604 D7 -0.52935 0.00125 0.01151 0.05426 0.06562 -0.46373 D8 1.59938 0.00090 0.01247 0.05223 0.06435 1.66373 D9 -2.67851 0.00060 0.01031 0.05152 0.06190 -2.61661 D10 -0.03552 -0.00059 -0.00170 -0.01202 -0.01397 -0.04949 D11 -3.12526 -0.00055 -0.00908 -0.02747 -0.03679 3.12114 D12 3.08526 -0.00025 0.00957 0.01053 0.02004 3.10531 D13 -0.00447 -0.00022 0.00219 -0.00492 -0.00277 -0.00725 D14 -0.00432 0.00041 0.01031 0.02632 0.03632 0.03200 D15 3.13803 0.00046 0.00953 0.02366 0.03285 -3.11230 D16 -3.12438 0.00003 -0.00149 0.00268 0.00134 -3.12304 D17 0.01797 0.00009 -0.00227 0.00003 -0.00212 0.01585 D18 -2.99726 -0.00006 0.00374 0.02043 0.02443 -2.97283 D19 -0.88768 -0.00009 0.00822 0.02628 0.03472 -0.85296 D20 1.18889 0.00060 0.01417 0.02514 0.03923 1.22812 D21 0.09122 -0.00008 0.01135 0.03638 0.04788 0.13910 D22 2.20079 -0.00012 0.01584 0.04222 0.05818 2.25896 D23 -2.00583 0.00057 0.02178 0.04108 0.06269 -1.94314 D24 -0.01070 0.00020 -0.00077 0.00588 0.00506 -0.00564 D25 3.12389 0.00005 -0.00104 0.00416 0.00309 3.12698 D26 -3.09851 0.00021 -0.00837 -0.01045 -0.01876 -3.11726 D27 0.03608 0.00006 -0.00864 -0.01217 -0.02072 0.01536 D28 0.99838 -0.00112 -0.00314 -0.01132 -0.01443 0.98396 D29 -1.07759 0.00072 0.00696 0.01960 0.02663 -1.05095 D30 3.13774 -0.00085 -0.00375 -0.00486 -0.00859 3.12916 D31 1.06177 0.00100 0.00635 0.02606 0.03248 1.09425 D32 -1.11545 -0.00112 -0.00055 -0.01007 -0.01060 -1.12605 D33 3.09176 0.00072 0.00955 0.02084 0.03046 3.12223 D34 -0.01633 0.00007 0.00095 0.00391 0.00475 -0.01157 D35 3.13726 -0.00004 0.00069 -0.00018 0.00049 3.13775 D36 3.12602 0.00013 0.00016 0.00127 0.00131 3.12734 D37 -0.00357 0.00001 -0.00009 -0.00282 -0.00295 -0.00652 D38 0.01240 -0.00003 -0.00056 -0.00193 -0.00242 0.00998 D39 -3.13971 -0.00005 -0.00019 -0.00023 -0.00039 -3.14010 D40 -3.12222 0.00012 -0.00030 -0.00023 -0.00048 -3.12270 D41 0.00885 0.00009 0.00007 0.00147 0.00155 0.01040 D42 0.00113 -0.00010 0.00047 -0.00299 -0.00252 -0.00139 D43 3.13067 0.00001 0.00071 0.00110 0.00175 3.13242 D44 -3.12990 -0.00008 0.00011 -0.00469 -0.00454 -3.13444 D45 -0.00035 0.00003 0.00035 -0.00061 -0.00027 -0.00063 D46 -0.32172 -0.00005 -0.00580 -0.02823 -0.03384 -0.35556 D47 1.63225 0.00106 -0.00192 -0.02055 -0.02250 1.60975 Item Value Threshold Converged? Maximum Force 0.009080 0.000450 NO RMS Force 0.001508 0.000300 NO Maximum Displacement 0.159559 0.001800 NO RMS Displacement 0.037907 0.001200 NO Predicted change in Energy=-7.658377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.356048 1.029631 -0.189530 2 6 0 -1.409666 -0.023557 -0.365464 3 6 0 -1.199088 -1.308316 0.188433 4 6 0 0.089108 -1.585610 0.870635 5 1 0 -2.758001 1.234432 -1.496156 6 1 0 -0.357517 1.414341 0.851285 7 6 0 -2.595552 0.253368 -1.051968 8 6 0 -2.186779 -2.292473 0.051714 9 1 0 0.215535 -2.657700 1.112207 10 6 0 -3.377155 -2.000481 -0.624050 11 6 0 -3.582038 -0.732778 -1.175248 12 1 0 -2.030394 -3.288281 0.461684 13 1 0 -4.140741 -2.770966 -0.724776 14 1 0 -4.504421 -0.508711 -1.708141 15 16 0 1.445147 -1.025779 -0.235641 16 8 0 0.980201 0.573245 -0.431258 17 8 0 1.328330 -1.787498 -1.473106 18 1 0 -0.473644 1.879276 -0.891190 19 1 0 0.163522 -1.038300 1.828563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500090 0.000000 3 C 2.513875 1.414832 0.000000 4 C 2.856850 2.492843 1.483826 0.000000 5 H 2.742006 2.163102 3.425437 4.654069 0.000000 6 H 1.109640 2.157556 2.925830 3.033077 3.362317 7 C 2.522254 1.397964 2.434659 3.779635 1.089118 8 C 3.800809 2.434322 1.400997 2.519910 3.893746 9 H 3.951915 3.429796 2.162257 1.106219 5.549250 10 C 4.300869 2.801091 2.425531 3.797523 3.407137 11 C 3.805882 2.424447 2.805231 4.288387 2.156834 12 H 4.676738 3.424602 2.164716 2.749294 4.981715 13 H 5.390262 3.890518 3.409782 4.673545 4.306995 14 H 4.677786 3.408177 3.893788 5.376830 2.476584 15 S 2.733338 3.028408 2.692887 1.837416 4.935981 16 O 1.432579 2.464136 2.945096 2.673879 3.942757 17 O 3.524331 3.440200 3.062379 2.658862 5.082390 18 H 1.108176 2.184788 3.442761 3.927614 2.449509 19 H 2.935811 2.884159 2.149335 1.105763 4.975376 6 7 8 9 10 6 H 0.000000 7 C 3.158961 0.000000 8 C 4.210224 2.804731 0.000000 9 H 4.120436 4.589138 2.651255 0.000000 10 C 4.791226 2.423604 1.399611 4.044002 0.000000 11 C 4.372012 1.400299 2.425867 4.833150 1.397450 12 H 5.006492 3.892792 1.088194 2.421778 2.156621 13 H 5.857777 3.411929 2.156353 4.729110 1.089429 14 H 5.238856 2.157570 3.413262 5.903431 2.161332 15 S 3.222607 4.316232 3.857197 2.447816 4.935129 16 O 2.035153 3.643297 4.298299 3.661422 5.064365 17 O 4.300773 4.442898 3.864721 2.946083 4.786214 18 H 1.807172 2.678044 4.607320 5.007267 4.853273 19 H 2.691097 4.192655 3.202196 1.771533 4.413332 11 12 13 14 15 11 C 0.000000 12 H 3.408481 0.000000 13 H 2.160853 2.475655 0.000000 14 H 1.088564 4.307547 2.493404 0.000000 15 S 5.122626 4.205301 5.872569 6.150851 0.000000 16 O 4.803462 4.977190 6.123230 5.734295 1.676699 17 O 5.031189 4.156536 5.606955 5.975912 1.457800 18 H 4.070089 5.563936 5.924529 4.755740 3.542718 19 H 4.810971 3.426958 5.296069 5.880343 2.429744 16 17 18 19 16 O 0.000000 17 O 2.603795 0.000000 18 H 2.007715 4.126859 0.000000 19 H 2.893239 3.580376 4.039219 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.490349 1.760418 0.457689 2 6 0 -0.656903 0.824749 0.215605 3 6 0 -0.504870 -0.547033 0.526813 4 6 0 0.810410 -1.021498 1.023463 5 1 0 -1.990559 2.344118 -0.553738 6 1 0 0.609998 1.960086 1.542639 7 6 0 -1.870998 1.292852 -0.295428 8 6 0 -1.577650 -1.425917 0.328074 9 1 0 0.869312 -2.125103 1.071492 10 6 0 -2.794047 -0.944551 -0.169495 11 6 0 -2.941584 0.409627 -0.481425 12 1 0 -1.468262 -2.485406 0.550973 13 1 0 -3.623772 -1.634338 -0.319846 14 1 0 -3.885108 0.782060 -0.876428 15 16 0 2.107166 -0.370695 -0.103914 16 8 0 1.759085 1.265277 0.013363 17 8 0 1.822360 -0.899418 -1.432266 18 1 0 0.382408 2.723728 -0.079374 19 1 0 1.011525 -0.652776 2.046355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9465440 0.7943332 0.6625836 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 344.5647717821 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.012937 0.003204 0.000792 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765271555273E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -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 -0.002203828 0.000121217 0.000156779 2 6 0.001394652 -0.002893286 0.001459219 3 6 -0.002053871 0.002509746 -0.001728969 4 6 -0.000922016 -0.000780326 0.001170407 5 1 0.000284242 0.000085942 0.000088653 6 1 -0.000255074 0.000870311 0.000308773 7 6 -0.001259616 -0.001350557 0.000096379 8 6 -0.001195586 0.000608268 -0.000885228 9 1 0.000703485 0.001115095 -0.000388979 10 6 0.001170584 -0.000216621 0.000539547 11 6 0.001031392 0.001037126 0.000160960 12 1 0.000245145 0.000165745 0.000122754 13 1 -0.000097444 0.000311791 -0.000114929 14 1 0.000037067 -0.000333749 0.000115489 15 16 0.001771785 -0.001220574 -0.001402571 16 8 0.000506981 0.000537156 0.000707742 17 8 -0.000205857 0.000047377 0.000240843 18 1 0.000699043 -0.000138228 -0.000755268 19 1 0.000348918 -0.000476434 0.000108401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002893286 RMS 0.000991099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002794472 RMS 0.000520265 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -8.31D-04 DEPred=-7.66D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 2.4000D+00 7.4725D-01 Trust test= 1.09D+00 RLast= 2.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.01533 0.01618 0.01660 0.01834 Eigenvalues --- 0.01914 0.01992 0.02030 0.02057 0.02240 Eigenvalues --- 0.02368 0.04990 0.05452 0.06760 0.06989 Eigenvalues --- 0.07844 0.09640 0.10508 0.11441 0.12030 Eigenvalues --- 0.14317 0.15944 0.15999 0.16000 0.16006 Eigenvalues --- 0.19001 0.20759 0.22000 0.22296 0.22936 Eigenvalues --- 0.24161 0.24716 0.30931 0.34756 0.34798 Eigenvalues --- 0.34866 0.35051 0.35158 0.35466 0.35566 Eigenvalues --- 0.35709 0.36300 0.36933 0.37629 0.39769 Eigenvalues --- 0.46549 0.51656 0.51826 0.53914 0.63101 Eigenvalues --- 1.07739 RFO step: Lambda=-2.11136079D-04 EMin= 8.95479518D-03 Quartic linear search produced a step of 0.19941. Iteration 1 RMS(Cart)= 0.01630642 RMS(Int)= 0.00022760 Iteration 2 RMS(Cart)= 0.00025256 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83476 -0.00015 -0.00299 -0.00043 -0.00346 2.83129 R2 2.09692 0.00059 0.00068 0.00140 0.00208 2.09900 R3 2.70718 0.00103 0.00477 -0.00225 0.00248 2.70966 R4 2.09415 0.00030 -0.00091 0.00072 -0.00019 2.09396 R5 2.67365 -0.00279 0.00112 -0.00961 -0.00852 2.66513 R6 2.64177 -0.00010 0.00142 -0.00111 0.00031 2.64208 R7 2.80402 0.00126 -0.00083 0.00177 0.00097 2.80499 R8 2.64750 -0.00035 0.00081 -0.00179 -0.00098 2.64652 R9 2.09045 -0.00109 0.00144 -0.00317 -0.00173 2.08872 R10 3.47221 0.00101 0.00090 0.00095 0.00191 3.47412 R11 2.08959 -0.00012 0.00141 -0.00038 0.00103 2.09062 R12 2.05814 0.00000 0.00031 -0.00006 0.00024 2.05838 R13 2.64618 -0.00159 -0.00006 -0.00321 -0.00326 2.64292 R14 2.64488 -0.00142 0.00007 -0.00293 -0.00285 2.64203 R15 2.05639 -0.00007 0.00014 -0.00027 -0.00012 2.05627 R16 2.64080 -0.00063 0.00071 -0.00269 -0.00197 2.63883 R17 2.05872 -0.00014 -0.00005 -0.00046 -0.00051 2.05821 R18 2.05709 -0.00016 0.00001 -0.00050 -0.00049 2.05660 R19 3.16850 0.00087 0.00564 0.00318 0.00883 3.17733 R20 2.75484 -0.00021 0.00087 0.00003 0.00090 2.75574 A1 1.93103 0.00017 -0.00039 0.00400 0.00367 1.93469 A2 1.99510 -0.00038 0.00401 0.00218 0.00592 2.00102 A3 1.97088 0.00045 0.00073 -0.00117 -0.00038 1.97051 A4 1.84414 0.00038 -0.00319 0.00355 0.00035 1.84449 A5 1.90492 -0.00010 0.00216 0.00063 0.00274 1.90766 A6 1.80945 -0.00056 -0.00366 -0.00963 -0.01314 1.79631 A7 2.07954 0.00085 0.00320 0.00682 0.00981 2.08935 A8 2.11103 -0.00073 -0.00232 -0.00566 -0.00789 2.10314 A9 2.09254 -0.00012 -0.00085 -0.00112 -0.00196 2.09058 A10 2.07020 -0.00004 0.00089 0.00069 0.00145 2.07165 A11 2.08835 0.00013 0.00008 0.00089 0.00098 2.08933 A12 2.12426 -0.00010 -0.00081 -0.00179 -0.00252 2.12174 A13 1.96138 0.00056 -0.00110 0.00362 0.00254 1.96393 A14 1.88280 0.00012 0.00386 0.00292 0.00668 1.88948 A15 1.94359 0.00023 -0.00248 0.00384 0.00137 1.94496 A16 1.92029 -0.00084 0.00010 -0.00777 -0.00762 1.91267 A17 1.85753 -0.00017 -0.00034 -0.00269 -0.00307 1.85445 A18 1.89770 0.00006 -0.00008 -0.00026 -0.00035 1.89736 A19 2.10047 -0.00043 -0.00006 -0.00297 -0.00302 2.09745 A20 2.09594 0.00023 0.00058 0.00176 0.00232 2.09826 A21 2.08677 0.00020 -0.00052 0.00121 0.00070 2.08748 A22 2.09459 0.00013 0.00031 0.00097 0.00126 2.09584 A23 2.09989 -0.00038 0.00013 -0.00252 -0.00238 2.09751 A24 2.08868 0.00025 -0.00044 0.00154 0.00111 2.08979 A25 2.09947 -0.00019 -0.00009 -0.00136 -0.00145 2.09802 A26 2.08658 0.00042 -0.00019 0.00277 0.00258 2.08916 A27 2.09710 -0.00023 0.00029 -0.00142 -0.00113 2.09597 A28 2.09537 -0.00019 -0.00001 -0.00117 -0.00119 2.09418 A29 2.08872 0.00042 -0.00030 0.00271 0.00240 2.09112 A30 2.09907 -0.00023 0.00032 -0.00154 -0.00122 2.09785 A31 1.72760 -0.00078 0.00086 -0.00315 -0.00250 1.72511 A32 1.86789 -0.00009 0.00434 0.00121 0.00557 1.87346 A33 1.95741 0.00009 -0.00913 -0.00212 -0.01117 1.94624 A34 2.14454 0.00025 -0.00161 0.00298 0.00098 2.14552 D1 -1.29332 -0.00033 -0.00595 -0.02192 -0.02788 -1.32120 D2 1.83492 -0.00031 -0.01282 -0.01818 -0.03101 1.80391 D3 0.78578 0.00003 -0.00760 -0.01293 -0.02065 0.76513 D4 -2.36917 0.00004 -0.01448 -0.00920 -0.02377 -2.39294 D5 2.84890 -0.00065 -0.00898 -0.02487 -0.03392 2.81498 D6 -0.30604 -0.00063 -0.01585 -0.02114 -0.03705 -0.34309 D7 -0.46373 0.00041 0.01309 0.02923 0.04229 -0.42143 D8 1.66373 0.00066 0.01283 0.03809 0.05082 1.71455 D9 -2.61661 0.00046 0.01234 0.03615 0.04851 -2.56811 D10 -0.04949 -0.00024 -0.00279 -0.00709 -0.00993 -0.05942 D11 3.12114 -0.00008 -0.00734 0.00086 -0.00652 3.11463 D12 3.10531 -0.00025 0.00400 -0.01074 -0.00678 3.09853 D13 -0.00725 -0.00009 -0.00055 -0.00280 -0.00336 -0.01061 D14 0.03200 0.00002 0.00724 -0.00098 0.00618 0.03818 D15 -3.11230 0.00006 0.00655 -0.00063 0.00584 -3.10646 D16 -3.12304 0.00004 0.00027 0.00284 0.00314 -3.11990 D17 0.01585 0.00008 -0.00042 0.00319 0.00280 0.01865 D18 -2.97283 0.00038 0.00487 0.01556 0.02047 -2.95235 D19 -0.85296 -0.00023 0.00692 0.01010 0.01709 -0.83587 D20 1.22812 0.00005 0.00782 0.01388 0.02172 1.24984 D21 0.13910 0.00022 0.00955 0.00749 0.01706 0.15616 D22 2.25896 -0.00039 0.01160 0.00204 0.01368 2.27264 D23 -1.94314 -0.00011 0.01250 0.00582 0.01830 -1.92484 D24 -0.00564 0.00004 0.00101 0.00063 0.00163 -0.00401 D25 3.12698 0.00001 0.00062 0.00082 0.00143 3.12842 D26 -3.11726 0.00020 -0.00374 0.00879 0.00507 -3.11219 D27 0.01536 0.00017 -0.00413 0.00898 0.00488 0.02023 D28 0.98396 -0.00018 -0.00288 0.00099 -0.00190 0.98205 D29 -1.05095 0.00008 0.00531 0.00424 0.00958 -1.04138 D30 3.12916 0.00007 -0.00171 0.00251 0.00077 3.12993 D31 1.09425 0.00033 0.00648 0.00576 0.01225 1.10650 D32 -1.12605 -0.00056 -0.00211 -0.00520 -0.00731 -1.13336 D33 3.12223 -0.00030 0.00608 -0.00195 0.00417 3.12639 D34 -0.01157 -0.00002 0.00095 -0.00139 -0.00046 -0.01204 D35 3.13775 -0.00002 0.00010 -0.00031 -0.00022 3.13754 D36 3.12734 0.00002 0.00026 -0.00105 -0.00081 3.12652 D37 -0.00652 0.00002 -0.00059 0.00003 -0.00057 -0.00709 D38 0.00998 0.00002 -0.00048 0.00117 0.00071 0.01069 D39 -3.14010 0.00000 -0.00008 0.00085 0.00078 -3.13932 D40 -3.12270 0.00005 -0.00009 0.00100 0.00092 -3.12177 D41 0.01040 0.00004 0.00031 0.00069 0.00100 0.01140 D42 -0.00139 -0.00003 -0.00050 -0.00080 -0.00130 -0.00270 D43 3.13242 -0.00003 0.00035 -0.00187 -0.00154 3.13089 D44 -3.13444 -0.00002 -0.00091 -0.00051 -0.00140 -3.13584 D45 -0.00063 -0.00001 -0.00005 -0.00158 -0.00163 -0.00226 D46 -0.35556 -0.00003 -0.00675 -0.02010 -0.02680 -0.38237 D47 1.60975 -0.00050 -0.00449 -0.02104 -0.02553 1.58422 Item Value Threshold Converged? Maximum Force 0.002794 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.062128 0.001800 NO RMS Displacement 0.016301 0.001200 NO Predicted change in Energy=-1.275869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.360729 1.030035 -0.191803 2 6 0 -1.406177 -0.029310 -0.363843 3 6 0 -1.201028 -1.310232 0.189487 4 6 0 0.088706 -1.596012 0.866374 5 1 0 -2.747902 1.229156 -1.498831 6 1 0 -0.381882 1.442590 0.839264 7 6 0 -2.591391 0.248403 -1.051521 8 6 0 -2.192286 -2.290583 0.056632 9 1 0 0.220101 -2.670241 1.091001 10 6 0 -3.381544 -1.997850 -0.617659 11 6 0 -3.581387 -0.732052 -1.172437 12 1 0 -2.036904 -3.285113 0.469901 13 1 0 -4.149148 -2.764321 -0.715473 14 1 0 -4.503011 -0.507472 -1.705902 15 16 0 1.451903 -1.023588 -0.226255 16 8 0 0.984982 0.582010 -0.402446 17 8 0 1.337832 -1.754621 -1.482897 18 1 0 -0.462785 1.858896 -0.920093 19 1 0 0.163448 -1.065852 1.834497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498256 0.000000 3 C 2.515618 1.410326 0.000000 4 C 2.866680 2.490515 1.484339 0.000000 5 H 2.728840 2.161518 3.419316 4.649959 0.000000 6 H 1.110742 2.159430 2.944696 3.074945 3.333211 7 C 2.515138 1.398127 2.429517 3.776653 1.089246 8 C 3.800372 2.430663 1.400476 2.518142 3.888025 9 H 3.959166 3.425765 2.163785 1.105301 5.542704 10 C 4.298228 2.800294 2.424655 3.795585 3.404634 11 C 3.799899 2.424709 2.802720 4.286347 2.155822 12 H 4.676315 3.419532 2.162748 2.743807 4.975947 13 H 5.387345 3.889449 3.409507 4.671894 4.304067 14 H 4.670645 3.408833 3.891016 5.374513 2.477734 15 S 2.739378 3.029214 2.700564 1.838426 4.932815 16 O 1.433889 2.468369 2.951204 2.675256 3.944018 17 O 3.508040 3.429076 3.072484 2.665435 5.059288 18 H 1.108075 2.182825 3.437955 3.928357 2.439933 19 H 2.961992 2.893240 2.151180 1.106309 4.985388 6 7 8 9 10 6 H 0.000000 7 C 3.143737 0.000000 8 C 4.222163 2.798882 0.000000 9 H 4.164269 4.584035 2.652107 0.000000 10 C 4.791369 2.420378 1.398104 4.042706 0.000000 11 C 4.360372 1.398573 2.422650 4.830222 1.396410 12 H 5.022619 3.886891 1.088129 2.420311 2.155896 13 H 5.857269 3.408231 2.156358 4.728904 1.089156 14 H 5.221524 2.157279 3.409613 5.899832 2.159441 15 S 3.252711 4.318246 3.868515 2.442123 4.946169 16 O 2.037341 3.650074 4.307851 3.659586 5.076272 17 O 4.309525 4.431364 3.888333 2.951718 4.804196 18 H 1.809749 2.672438 4.600363 5.002391 4.846143 19 H 2.753207 4.200655 3.195349 1.769198 4.410063 11 12 13 14 15 11 C 0.000000 12 H 3.405999 0.000000 13 H 2.159001 2.477480 0.000000 14 H 1.088306 4.304775 2.489886 0.000000 15 S 5.129743 4.215555 5.885682 6.157656 0.000000 16 O 4.813666 4.984720 6.136384 5.744914 1.681370 17 O 5.033960 4.188636 5.631641 5.976667 1.458277 18 H 4.062311 5.556146 5.916525 4.747696 3.529328 19 H 4.814236 3.410102 5.290144 5.884050 2.430762 16 17 18 19 16 O 0.000000 17 O 2.598408 0.000000 18 H 1.998605 4.076331 0.000000 19 H 2.897289 3.585901 4.066212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488332 1.756075 0.460273 2 6 0 -0.653714 0.817537 0.216038 3 6 0 -0.510614 -0.551893 0.521328 4 6 0 0.803798 -1.039944 1.008555 5 1 0 -1.977015 2.345098 -0.550508 6 1 0 0.590807 1.980658 1.543236 7 6 0 -1.865975 1.292443 -0.293517 8 6 0 -1.588827 -1.423475 0.323510 9 1 0 0.862868 -2.143376 1.033863 10 6 0 -2.802684 -0.935907 -0.169973 11 6 0 -2.941919 0.418566 -0.479772 12 1 0 -1.482998 -2.483574 0.544902 13 1 0 -3.637806 -1.618912 -0.319430 14 1 0 -3.883736 0.796101 -0.873291 15 16 0 2.111442 -0.378021 -0.101281 16 8 0 1.768309 1.261521 0.044206 17 8 0 1.828450 -0.866297 -1.445927 18 1 0 0.394371 2.705454 -0.103360 19 1 0 1.005984 -0.695312 2.040189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9523278 0.7915691 0.6614291 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 344.5168255553 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004259 0.000634 0.000880 Ang= -0.50 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) = -0.766837611752E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000502486 0.000701278 -0.000241092 2 6 0.000630498 -0.000591983 0.000643219 3 6 0.000553133 0.000457403 -0.000350998 4 6 0.000114382 -0.000564540 0.001050134 5 1 0.000072127 0.000164029 0.000021082 6 1 -0.000091643 0.000244473 -0.000319079 7 6 -0.001673842 0.000159823 -0.000599344 8 6 -0.001178126 -0.000965364 -0.000358698 9 1 0.000250197 0.000513818 -0.000227748 10 6 0.000572844 -0.001398850 0.000771933 11 6 0.000139338 0.001653319 -0.000560340 12 1 0.000124189 -0.000041896 0.000142380 13 1 -0.000126392 0.000021781 -0.000050894 14 1 -0.000106491 -0.000103679 -0.000028675 15 16 -0.000112045 0.000928678 -0.001783253 16 8 0.000583155 -0.001333425 0.001913993 17 8 -0.000193791 -0.000187415 0.000881379 18 1 -0.000270729 0.000613352 -0.000577445 19 1 0.000210709 -0.000270803 -0.000326555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913993 RMS 0.000700545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637026 RMS 0.000380212 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.57D-04 DEPred=-1.28D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4000D+00 3.9058D-01 Trust test= 1.23D+00 RLast= 1.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00567 0.01526 0.01578 0.01658 0.01833 Eigenvalues --- 0.01880 0.01994 0.02033 0.02058 0.02241 Eigenvalues --- 0.02366 0.04964 0.05474 0.06774 0.07485 Eigenvalues --- 0.07851 0.09565 0.10499 0.11462 0.11856 Eigenvalues --- 0.14239 0.15922 0.15999 0.16000 0.16009 Eigenvalues --- 0.19376 0.20650 0.22000 0.22274 0.23125 Eigenvalues --- 0.24191 0.24661 0.31114 0.34625 0.34805 Eigenvalues --- 0.34839 0.34907 0.35074 0.35460 0.35593 Eigenvalues --- 0.35651 0.36173 0.36832 0.37493 0.45071 Eigenvalues --- 0.48814 0.51656 0.53076 0.55688 0.64986 Eigenvalues --- 1.07999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.91132717D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30029 -0.30029 Iteration 1 RMS(Cart)= 0.01197553 RMS(Int)= 0.00014093 Iteration 2 RMS(Cart)= 0.00016280 RMS(Int)= 0.00005335 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83129 0.00097 -0.00104 0.00050 -0.00056 2.83073 R2 2.09900 -0.00020 0.00063 -0.00085 -0.00022 2.09878 R3 2.70966 0.00043 0.00074 0.00223 0.00294 2.71259 R4 2.09396 0.00086 -0.00006 0.00184 0.00178 2.09574 R5 2.66513 0.00065 -0.00256 0.00115 -0.00142 2.66371 R6 2.64208 0.00146 0.00009 0.00498 0.00506 2.64714 R7 2.80499 0.00068 0.00029 0.00030 0.00061 2.80561 R8 2.64652 0.00124 -0.00030 0.00402 0.00372 2.65023 R9 2.08872 -0.00052 -0.00052 -0.00111 -0.00164 2.08708 R10 3.47412 -0.00006 0.00057 0.00251 0.00312 3.47724 R11 2.09062 -0.00040 0.00031 -0.00062 -0.00031 2.09031 R12 2.05838 0.00013 0.00007 0.00057 0.00064 2.05902 R13 2.64292 -0.00024 -0.00098 -0.00099 -0.00196 2.64096 R14 2.64203 -0.00019 -0.00086 -0.00088 -0.00173 2.64030 R15 2.05627 0.00011 -0.00004 0.00046 0.00043 2.05669 R16 2.63883 0.00164 -0.00059 0.00504 0.00447 2.64330 R17 2.05821 0.00008 -0.00015 0.00026 0.00011 2.05832 R18 2.05660 0.00008 -0.00015 0.00029 0.00014 2.05674 R19 3.17733 -0.00078 0.00265 0.00015 0.00278 3.18011 R20 2.75574 -0.00065 0.00027 -0.00031 -0.00003 2.75571 A1 1.93469 0.00013 0.00110 0.00164 0.00279 1.93748 A2 2.00102 -0.00064 0.00178 0.00171 0.00324 2.00426 A3 1.97051 0.00007 -0.00011 -0.00022 -0.00028 1.97023 A4 1.84449 0.00011 0.00010 -0.00350 -0.00335 1.84114 A5 1.90766 -0.00016 0.00082 -0.00034 0.00046 1.90812 A6 1.79631 0.00051 -0.00395 0.00036 -0.00349 1.79282 A7 2.08935 0.00005 0.00294 0.00494 0.00775 2.09710 A8 2.10314 -0.00003 -0.00237 -0.00390 -0.00617 2.09697 A9 2.09058 -0.00002 -0.00059 -0.00103 -0.00159 2.08899 A10 2.07165 -0.00001 0.00043 0.00156 0.00190 2.07355 A11 2.08933 0.00003 0.00029 0.00057 0.00087 2.09020 A12 2.12174 -0.00002 -0.00076 -0.00218 -0.00286 2.11888 A13 1.96393 0.00028 0.00076 0.00119 0.00199 1.96592 A14 1.88948 -0.00025 0.00201 -0.00045 0.00153 1.89101 A15 1.94496 0.00023 0.00041 0.00174 0.00213 1.94709 A16 1.91267 -0.00019 -0.00229 -0.00213 -0.00440 1.90826 A17 1.85445 -0.00005 -0.00092 -0.00022 -0.00116 1.85329 A18 1.89736 -0.00003 -0.00010 -0.00021 -0.00033 1.89702 A19 2.09745 -0.00005 -0.00091 -0.00137 -0.00226 2.09518 A20 2.09826 -0.00014 0.00070 0.00037 0.00104 2.09929 A21 2.08748 0.00019 0.00021 0.00100 0.00122 2.08870 A22 2.09584 -0.00012 0.00038 -0.00008 0.00028 2.09612 A23 2.09751 -0.00009 -0.00071 -0.00129 -0.00200 2.09551 A24 2.08979 0.00021 0.00033 0.00139 0.00173 2.09153 A25 2.09802 0.00013 -0.00043 0.00001 -0.00042 2.09761 A26 2.08916 0.00005 0.00077 0.00099 0.00176 2.09092 A27 2.09597 -0.00018 -0.00034 -0.00100 -0.00134 2.09463 A28 2.09418 0.00012 -0.00036 0.00018 -0.00017 2.09401 A29 2.09112 0.00007 0.00072 0.00099 0.00171 2.09283 A30 2.09785 -0.00019 -0.00037 -0.00117 -0.00154 2.09632 A31 1.72511 0.00014 -0.00075 -0.00093 -0.00183 1.72327 A32 1.87346 -0.00060 0.00167 0.00060 0.00231 1.87577 A33 1.94624 0.00048 -0.00335 0.00285 -0.00048 1.94575 A34 2.14552 0.00064 0.00029 0.00270 0.00266 2.14818 D1 -1.32120 -0.00018 -0.00837 -0.01532 -0.02369 -1.34490 D2 1.80391 -0.00014 -0.00931 -0.01495 -0.02424 1.77967 D3 0.76513 -0.00038 -0.00620 -0.01747 -0.02372 0.74141 D4 -2.39294 -0.00033 -0.00714 -0.01710 -0.02427 -2.41721 D5 2.81498 -0.00012 -0.01019 -0.01595 -0.02619 2.78879 D6 -0.34309 -0.00007 -0.01113 -0.01557 -0.02674 -0.36983 D7 -0.42143 0.00034 0.01270 0.03054 0.04324 -0.37820 D8 1.71455 0.00019 0.01526 0.03115 0.04636 1.76091 D9 -2.56811 0.00027 0.01457 0.02959 0.04417 -2.52394 D10 -0.05942 0.00005 -0.00298 -0.00069 -0.00367 -0.06309 D11 3.11463 0.00006 -0.00196 0.00116 -0.00079 3.11384 D12 3.09853 0.00000 -0.00203 -0.00103 -0.00308 3.09545 D13 -0.01061 0.00002 -0.00101 0.00082 -0.00020 -0.01081 D14 0.03818 -0.00006 0.00186 -0.00111 0.00073 0.03891 D15 -3.10646 -0.00006 0.00175 -0.00143 0.00030 -3.10615 D16 -3.11990 -0.00001 0.00094 -0.00068 0.00027 -3.11962 D17 0.01865 -0.00002 0.00084 -0.00100 -0.00015 0.01849 D18 -2.95235 0.00020 0.00615 0.00791 0.01407 -2.93829 D19 -0.83587 -0.00003 0.00513 0.00569 0.01085 -0.82502 D20 1.24984 -0.00009 0.00652 0.00618 0.01270 1.26254 D21 0.15616 0.00019 0.00512 0.00609 0.01121 0.16737 D22 2.27264 -0.00004 0.00411 0.00386 0.00800 2.28064 D23 -1.92484 -0.00010 0.00550 0.00436 0.00985 -1.91499 D24 -0.00401 -0.00001 0.00049 -0.00046 0.00002 -0.00398 D25 3.12842 0.00002 0.00043 0.00104 0.00147 3.12989 D26 -3.11219 0.00000 0.00152 0.00136 0.00289 -3.10930 D27 0.02023 0.00004 0.00146 0.00287 0.00433 0.02457 D28 0.98205 0.00017 -0.00057 0.00387 0.00323 0.98529 D29 -1.04138 -0.00021 0.00288 0.00093 0.00379 -1.03758 D30 3.12993 0.00024 0.00023 0.00371 0.00391 3.13383 D31 1.10650 -0.00015 0.00368 0.00078 0.00446 1.11096 D32 -1.13336 0.00006 -0.00220 0.00216 -0.00006 -1.13342 D33 3.12639 -0.00033 0.00125 -0.00077 0.00050 3.12689 D34 -0.01204 0.00001 -0.00014 0.00083 0.00069 -0.01135 D35 3.13754 0.00001 -0.00007 0.00046 0.00039 3.13793 D36 3.12652 0.00000 -0.00024 0.00051 0.00026 3.12678 D37 -0.00709 0.00000 -0.00017 0.00014 -0.00003 -0.00712 D38 0.01069 0.00000 0.00021 0.00031 0.00053 0.01122 D39 -3.13932 0.00002 0.00024 0.00094 0.00118 -3.13814 D40 -3.12177 -0.00003 0.00028 -0.00118 -0.00090 -3.12267 D41 0.01140 -0.00002 0.00030 -0.00055 -0.00025 0.01115 D42 -0.00270 0.00000 -0.00039 -0.00049 -0.00088 -0.00358 D43 3.13089 0.00000 -0.00046 -0.00011 -0.00057 3.13031 D44 -3.13584 -0.00002 -0.00042 -0.00113 -0.00155 -3.13739 D45 -0.00226 -0.00001 -0.00049 -0.00075 -0.00124 -0.00350 D46 -0.38237 -0.00033 -0.00805 -0.02226 -0.03033 -0.41269 D47 1.58422 -0.00077 -0.00767 -0.02109 -0.02879 1.55543 Item Value Threshold Converged? Maximum Force 0.001637 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.049631 0.001800 NO RMS Displacement 0.011966 0.001200 NO Predicted change in Energy=-6.004699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362572 1.033119 -0.195356 2 6 0 -1.403318 -0.031304 -0.361893 3 6 0 -1.201189 -1.311969 0.191221 4 6 0 0.088844 -1.604599 0.865317 5 1 0 -2.744452 1.229039 -1.497990 6 1 0 -0.397560 1.467883 0.826037 7 6 0 -2.590894 0.247532 -1.050488 8 6 0 -2.195490 -2.292148 0.059098 9 1 0 0.223327 -2.680111 1.077371 10 6 0 -3.383929 -1.998355 -0.614279 11 6 0 -3.581871 -0.730499 -1.170990 12 1 0 -2.040093 -3.285930 0.474749 13 1 0 -4.154249 -2.762288 -0.711242 14 1 0 -4.503710 -0.506245 -1.704369 15 16 0 1.455148 -1.022300 -0.220973 16 8 0 0.989912 0.587491 -0.376183 17 8 0 1.341610 -1.735556 -1.487817 18 1 0 -0.453854 1.846419 -0.943776 19 1 0 0.165139 -1.086336 1.839557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497959 0.000000 3 C 2.520348 1.409572 0.000000 4 C 2.878604 2.491556 1.484663 0.000000 5 H 2.721873 2.162827 3.419330 4.652128 0.000000 6 H 1.110625 2.161084 2.962496 3.110993 3.311503 7 C 2.512731 1.400804 2.430055 3.779113 1.089584 8 C 3.805488 2.432322 1.402442 2.518113 3.889042 9 H 3.968777 3.425439 2.164791 1.104436 5.542712 10 C 4.300457 2.802822 2.425760 3.795313 3.406751 11 C 3.798170 2.426851 2.803814 4.287744 2.155919 12 H 4.681592 3.420241 2.163486 2.740764 4.977225 13 H 5.389626 3.892036 3.411514 4.672218 4.305484 14 H 4.668596 3.411780 3.892184 5.375985 2.479676 15 S 2.743996 3.028656 2.703689 1.840078 4.933148 16 O 1.435442 2.471974 2.954795 2.675538 3.951646 17 O 3.498608 3.421522 3.076430 2.669048 5.048251 18 H 1.109018 2.183097 3.438334 3.934065 2.436217 19 H 2.985204 2.901643 2.152853 1.106147 4.996589 6 7 8 9 10 6 H 0.000000 7 C 3.133898 0.000000 8 C 4.237757 2.799554 0.000000 9 H 4.201729 4.584618 2.652936 0.000000 10 C 4.796636 2.421403 1.397189 4.042124 0.000000 11 C 4.354404 1.397534 2.423616 4.830698 1.398773 12 H 5.041830 3.887813 1.088355 2.419346 2.156323 13 H 5.862617 3.408546 2.156662 4.729594 1.089215 14 H 5.211584 2.157454 3.409860 5.899885 2.160694 15 S 3.275632 4.320998 3.875321 2.439553 4.952175 16 O 2.036049 3.659567 4.316084 3.657553 5.086626 17 O 4.317482 4.425888 3.900490 2.953461 4.812780 18 H 1.810717 2.671098 4.600738 5.003307 4.845224 19 H 2.804975 4.210378 3.193209 1.767607 4.410099 11 12 13 14 15 11 C 0.000000 12 H 3.408191 0.000000 13 H 2.160359 2.480007 0.000000 14 H 1.088380 4.306346 2.489609 0.000000 15 S 5.134125 4.221938 5.893493 6.162367 0.000000 16 O 4.823900 4.990832 6.147819 5.756754 1.682844 17 O 5.034996 4.206096 5.644618 5.977112 1.458259 18 H 4.059141 5.556021 5.914996 4.744983 3.520835 19 H 4.819761 3.400583 5.288904 5.890167 2.431874 16 17 18 19 16 O 0.000000 17 O 2.599225 0.000000 18 H 1.997879 4.043540 0.000000 19 H 2.896800 3.588453 4.090372 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488595 1.757106 0.457595 2 6 0 -0.650618 0.814825 0.216388 3 6 0 -0.512726 -0.554983 0.518886 4 6 0 0.800655 -1.052633 1.000134 5 1 0 -1.971130 2.348323 -0.546799 6 1 0 0.579672 2.003770 1.536646 7 6 0 -1.864754 1.294376 -0.291704 8 6 0 -1.595597 -1.423975 0.321181 9 1 0 0.859636 -2.155446 1.010275 10 6 0 -2.807982 -0.932402 -0.169347 11 6 0 -2.943136 0.425185 -0.477984 12 1 0 -1.491207 -2.484407 0.542772 13 1 0 -3.646847 -1.611073 -0.318006 14 1 0 -3.884818 0.804894 -0.869935 15 16 0 2.113095 -0.382429 -0.101780 16 8 0 1.776862 1.257672 0.068459 17 8 0 1.829355 -0.848200 -1.454210 18 1 0 0.403502 2.695381 -0.127486 19 1 0 1.005313 -0.723362 2.036115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520405 0.7898241 0.6602199 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 344.3644210778 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002429 0.000184 0.000640 Ang= -0.29 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) = -0.767726963712E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001777165 0.000385738 -0.000731836 2 6 -0.000854145 -0.000630808 0.000067059 3 6 0.000602880 0.000241688 -0.000561673 4 6 0.000599758 -0.000123723 0.000326198 5 1 0.000028482 -0.000047096 0.000096617 6 1 -0.000134049 0.000007629 -0.000322858 7 6 -0.000660122 -0.000168209 -0.000011109 8 6 -0.000729830 -0.000151842 -0.000281390 9 1 -0.000023814 0.000060017 -0.000111038 10 6 0.000563958 -0.000155234 0.000372831 11 6 0.000504797 0.000486570 0.000071834 12 1 0.000042806 0.000076362 0.000013328 13 1 -0.000002897 0.000074140 -0.000058125 14 1 0.000005338 -0.000087751 0.000021993 15 16 -0.001062037 0.002071297 -0.001415123 16 8 0.000136429 -0.002142756 0.002214275 17 8 -0.000311322 -0.000256495 0.001027752 18 1 -0.000578755 0.000405871 -0.000262303 19 1 0.000095359 -0.000045397 -0.000456431 ------------------------------------------------------------------- Cartesian Forces: Max 0.002214275 RMS 0.000693165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001944884 RMS 0.000342405 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.89D-05 DEPred=-6.00D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.4000D+00 3.3721D-01 Trust test= 1.48D+00 RLast= 1.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.01528 0.01542 0.01661 0.01832 Eigenvalues --- 0.01843 0.01995 0.02035 0.02060 0.02239 Eigenvalues --- 0.02367 0.04699 0.05401 0.06759 0.07619 Eigenvalues --- 0.07946 0.09769 0.10670 0.11404 0.12142 Eigenvalues --- 0.13892 0.15999 0.16000 0.16009 0.16033 Eigenvalues --- 0.20285 0.21174 0.22001 0.22322 0.23532 Eigenvalues --- 0.24027 0.24661 0.30689 0.34783 0.34798 Eigenvalues --- 0.34875 0.35037 0.35167 0.35465 0.35590 Eigenvalues --- 0.35901 0.36308 0.36743 0.37365 0.45293 Eigenvalues --- 0.48961 0.51381 0.51656 0.58682 0.73399 Eigenvalues --- 1.07799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.56471155D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79787 -0.61675 -0.18112 Iteration 1 RMS(Cart)= 0.01802751 RMS(Int)= 0.00037579 Iteration 2 RMS(Cart)= 0.00041746 RMS(Int)= 0.00017083 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83073 0.00075 -0.00108 0.00139 0.00025 2.83098 R2 2.09878 -0.00029 0.00020 -0.00080 -0.00060 2.09817 R3 2.71259 -0.00043 0.00279 0.00009 0.00275 2.71534 R4 2.09574 0.00052 0.00139 0.00144 0.00282 2.09856 R5 2.66371 -0.00010 -0.00268 -0.00206 -0.00478 2.65893 R6 2.64714 0.00002 0.00409 0.00033 0.00439 2.65153 R7 2.80561 0.00004 0.00066 0.00015 0.00090 2.80651 R8 2.65023 0.00016 0.00279 0.00061 0.00338 2.65361 R9 2.08708 -0.00008 -0.00162 -0.00030 -0.00192 2.08516 R10 3.47724 -0.00095 0.00284 -0.00175 0.00120 3.47845 R11 2.09031 -0.00042 -0.00006 -0.00107 -0.00113 2.08919 R12 2.05902 -0.00009 0.00055 -0.00026 0.00029 2.05931 R13 2.64096 -0.00061 -0.00216 -0.00251 -0.00465 2.63631 R14 2.64030 -0.00061 -0.00190 -0.00246 -0.00432 2.63599 R15 2.05669 -0.00006 0.00032 -0.00020 0.00012 2.05681 R16 2.64330 0.00007 0.00321 -0.00019 0.00307 2.64636 R17 2.05832 -0.00004 -0.00001 -0.00028 -0.00028 2.05804 R18 2.05674 -0.00003 0.00002 -0.00023 -0.00021 2.05653 R19 3.18011 -0.00194 0.00382 -0.00258 0.00119 3.18130 R20 2.75571 -0.00074 0.00014 -0.00071 -0.00058 2.75513 A1 1.93748 -0.00004 0.00289 -0.00087 0.00220 1.93968 A2 2.00426 -0.00040 0.00366 0.00169 0.00456 2.00882 A3 1.97023 -0.00021 -0.00029 -0.00258 -0.00270 1.96753 A4 1.84114 0.00007 -0.00261 -0.00205 -0.00449 1.83665 A5 1.90812 -0.00007 0.00086 -0.00126 -0.00046 1.90766 A6 1.79282 0.00072 -0.00516 0.00536 0.00052 1.79334 A7 2.09710 -0.00031 0.00796 0.00273 0.01030 2.10741 A8 2.09697 0.00019 -0.00635 -0.00261 -0.00865 2.08831 A9 2.08899 0.00011 -0.00162 -0.00012 -0.00166 2.08733 A10 2.07355 0.00012 0.00178 0.00219 0.00371 2.07726 A11 2.09020 -0.00011 0.00087 -0.00014 0.00074 2.09094 A12 2.11888 -0.00001 -0.00274 -0.00199 -0.00450 2.11438 A13 1.96592 0.00006 0.00205 0.00018 0.00232 1.96823 A14 1.89101 -0.00024 0.00243 -0.00181 0.00060 1.89161 A15 1.94709 0.00012 0.00195 0.00067 0.00254 1.94963 A16 1.90826 0.00010 -0.00489 0.00039 -0.00446 1.90381 A17 1.85329 0.00006 -0.00148 0.00108 -0.00042 1.85288 A18 1.89702 -0.00009 -0.00033 -0.00048 -0.00086 1.89616 A19 2.09518 0.00003 -0.00235 -0.00099 -0.00330 2.09188 A20 2.09929 -0.00016 0.00125 0.00005 0.00122 2.10051 A21 2.08870 0.00012 0.00110 0.00094 0.00209 2.09079 A22 2.09612 -0.00009 0.00045 0.00002 0.00041 2.09653 A23 2.09551 -0.00002 -0.00203 -0.00114 -0.00314 2.09237 A24 2.09153 0.00011 0.00159 0.00112 0.00274 2.09426 A25 2.09761 0.00012 -0.00059 0.00003 -0.00054 2.09707 A26 2.09092 0.00002 0.00187 0.00122 0.00308 2.09400 A27 2.09463 -0.00014 -0.00127 -0.00125 -0.00254 2.09210 A28 2.09401 0.00012 -0.00035 0.00018 -0.00017 2.09384 A29 2.09283 0.00003 0.00180 0.00118 0.00298 2.09581 A30 2.09632 -0.00015 -0.00145 -0.00136 -0.00281 2.09351 A31 1.72327 0.00023 -0.00191 -0.00211 -0.00453 1.71874 A32 1.87577 -0.00084 0.00285 -0.00282 0.00017 1.87594 A33 1.94575 0.00057 -0.00241 0.00622 0.00385 1.94960 A34 2.14818 0.00054 0.00230 0.00255 0.00377 2.15194 D1 -1.34490 -0.00015 -0.02395 -0.01656 -0.04050 -1.38540 D2 1.77967 -0.00013 -0.02496 -0.01645 -0.04133 1.73834 D3 0.74141 -0.00037 -0.02267 -0.01871 -0.04150 0.69991 D4 -2.41721 -0.00036 -0.02367 -0.01860 -0.04233 -2.45954 D5 2.78879 0.00013 -0.02704 -0.01236 -0.03957 2.74922 D6 -0.36983 0.00015 -0.02804 -0.01225 -0.04040 -0.41023 D7 -0.37820 0.00025 0.04216 0.03129 0.07344 -0.30476 D8 1.76091 0.00000 0.04619 0.02975 0.07580 1.83671 D9 -2.52394 0.00024 0.04402 0.02977 0.07383 -2.45011 D10 -0.06309 0.00014 -0.00472 0.00198 -0.00270 -0.06579 D11 3.11384 0.00005 -0.00181 0.00042 -0.00133 3.11250 D12 3.09545 0.00013 -0.00368 0.00189 -0.00181 3.09365 D13 -0.01081 0.00004 -0.00077 0.00033 -0.00044 -0.01124 D14 0.03891 -0.00004 0.00170 -0.00168 -0.00003 0.03888 D15 -3.10615 -0.00005 0.00130 -0.00090 0.00034 -3.10582 D16 -3.11962 -0.00003 0.00079 -0.00154 -0.00073 -3.12036 D17 0.01849 -0.00004 0.00039 -0.00076 -0.00036 0.01813 D18 -2.93829 0.00002 0.01493 0.00252 0.01746 -2.92082 D19 -0.82502 0.00002 0.01175 0.00189 0.01375 -0.81127 D20 1.26254 -0.00018 0.01407 0.00054 0.01462 1.27716 D21 0.16737 0.00012 0.01204 0.00415 0.01619 0.18356 D22 2.28064 0.00012 0.00886 0.00352 0.01248 2.29312 D23 -1.91499 -0.00008 0.01118 0.00217 0.01334 -1.90165 D24 -0.00398 -0.00001 0.00031 0.00036 0.00067 -0.00332 D25 3.12989 0.00002 0.00143 0.00049 0.00192 3.13181 D26 -3.10930 -0.00010 0.00322 -0.00133 0.00189 -3.10741 D27 0.02457 -0.00008 0.00434 -0.00119 0.00315 0.02772 D28 0.98529 0.00019 0.00224 0.00693 0.00896 0.99424 D29 -1.03758 -0.00026 0.00476 0.00192 0.00660 -1.03098 D30 3.13383 0.00017 0.00326 0.00626 0.00940 -3.13995 D31 1.11096 -0.00028 0.00578 0.00124 0.00705 1.11801 D32 -1.13342 0.00025 -0.00137 0.00750 0.00603 -1.12739 D33 3.12689 -0.00020 0.00115 0.00248 0.00368 3.13057 D34 -0.01135 0.00002 0.00047 0.00050 0.00095 -0.01039 D35 3.13793 0.00002 0.00027 0.00045 0.00072 3.13865 D36 3.12678 0.00001 0.00006 0.00127 0.00131 3.12810 D37 -0.00712 0.00001 -0.00013 0.00122 0.00108 -0.00605 D38 0.01122 -0.00002 0.00055 -0.00062 -0.00006 0.01115 D39 -3.13814 -0.00001 0.00108 -0.00080 0.00029 -3.13785 D40 -3.12267 -0.00005 -0.00055 -0.00075 -0.00130 -3.12397 D41 0.01115 -0.00004 -0.00002 -0.00092 -0.00094 0.01021 D42 -0.00358 0.00002 -0.00094 0.00019 -0.00074 -0.00432 D43 3.13031 0.00001 -0.00073 0.00026 -0.00048 3.12983 D44 -3.13739 0.00000 -0.00149 0.00036 -0.00112 -3.13851 D45 -0.00350 0.00000 -0.00128 0.00043 -0.00086 -0.00436 D46 -0.41269 -0.00033 -0.02905 -0.02470 -0.05379 -0.46648 D47 1.55543 -0.00098 -0.02759 -0.02685 -0.05456 1.50087 Item Value Threshold Converged? Maximum Force 0.001945 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.084582 0.001800 NO RMS Displacement 0.017995 0.001200 NO Predicted change in Energy=-7.659391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364344 1.036625 -0.201536 2 6 0 -1.399102 -0.035016 -0.360068 3 6 0 -1.200301 -1.314120 0.191423 4 6 0 0.089289 -1.616594 0.863071 5 1 0 -2.739465 1.228667 -1.493743 6 1 0 -0.423990 1.505234 0.803266 7 6 0 -2.589461 0.245721 -1.047821 8 6 0 -2.198466 -2.293169 0.061087 9 1 0 0.226762 -2.693862 1.058345 10 6 0 -3.385380 -1.997840 -0.609565 11 6 0 -3.581094 -0.728260 -1.167216 12 1 0 -2.042310 -3.285852 0.479233 13 1 0 -4.159385 -2.757865 -0.706229 14 1 0 -4.503810 -0.504907 -1.699230 15 16 0 1.458249 -1.020736 -0.213559 16 8 0 0.996453 0.593865 -0.331424 17 8 0 1.340923 -1.709856 -1.493004 18 1 0 -0.440775 1.825382 -0.979519 19 1 0 0.167007 -1.113573 1.844483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498089 0.000000 3 C 2.525716 1.407044 0.000000 4 C 2.894605 2.492542 1.485140 0.000000 5 H 2.710697 2.163027 3.416809 4.653164 0.000000 6 H 1.110306 2.162536 2.987603 3.164308 3.273250 7 C 2.508560 1.403129 2.428702 3.780929 1.089740 8 C 3.810577 2.432203 1.404229 2.516894 3.887610 9 H 3.981612 3.424148 2.166044 1.103420 5.540568 10 C 4.301293 2.803609 2.425619 3.793063 3.407246 11 C 3.794052 2.427583 2.803088 4.287529 2.155116 12 H 4.686451 3.418491 2.163225 2.734496 4.975897 13 H 5.390287 3.892672 3.412676 4.670806 4.304508 14 H 4.664181 3.413702 3.891345 5.375667 2.482019 15 S 2.748585 3.026146 2.705175 1.840715 4.931479 16 O 1.436898 2.476892 2.956265 2.671309 3.963716 17 O 3.481233 3.405344 3.074365 2.669527 5.028368 18 H 1.110512 2.182473 3.435761 3.939962 2.429912 19 H 3.015274 2.911362 2.154613 1.105550 5.007737 6 7 8 9 10 6 H 0.000000 7 C 3.114829 0.000000 8 C 4.257636 2.797948 0.000000 9 H 4.256871 4.583469 2.652699 0.000000 10 C 4.799734 2.420562 1.394904 4.039052 0.000000 11 C 4.340346 1.395073 2.422669 4.828713 1.400396 12 H 5.067393 3.886293 1.088417 2.415474 2.155990 13 H 5.865643 3.406299 2.156366 4.728223 1.089066 14 H 5.191155 2.156967 3.407522 5.896953 2.160348 15 S 3.310178 4.322483 3.881505 2.435909 4.957044 16 O 2.033660 3.673310 4.323949 3.651442 5.098505 17 O 4.327191 4.412526 3.909314 2.952796 4.816777 18 H 1.811380 2.667742 4.597260 5.002205 4.839895 19 H 2.879508 4.220334 3.188638 1.766040 4.407236 11 12 13 14 15 11 C 0.000000 12 H 3.408801 0.000000 13 H 2.160144 2.483162 0.000000 14 H 1.088270 4.305617 2.486061 0.000000 15 S 5.137117 4.226657 5.900690 6.165990 0.000000 16 O 4.837406 4.994342 6.160944 5.773308 1.683473 17 O 5.029505 4.221345 5.654266 5.971209 1.457954 18 H 4.051903 5.551359 5.908375 4.738827 3.506190 19 H 4.823593 3.385822 5.284646 5.894481 2.431350 16 17 18 19 16 O 0.000000 17 O 2.602894 0.000000 18 H 2.000571 3.991994 0.000000 19 H 2.887542 3.587820 4.120903 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.489695 1.758967 0.449199 2 6 0 -0.646059 0.810670 0.214538 3 6 0 -0.514038 -0.557840 0.513744 4 6 0 0.797522 -1.068362 0.987895 5 1 0 -1.963156 2.351082 -0.541154 6 1 0 0.560292 2.041755 1.520566 7 6 0 -1.862508 1.295640 -0.289272 8 6 0 -1.602788 -1.423021 0.318954 9 1 0 0.855369 -2.170231 0.979219 10 6 0 -2.813023 -0.927067 -0.165936 11 6 0 -2.943367 0.432988 -0.473135 12 1 0 -1.499338 -2.483448 0.541316 13 1 0 -3.656958 -1.599574 -0.312814 14 1 0 -3.885701 0.814347 -0.861597 15 16 0 2.114239 -0.388081 -0.103757 16 8 0 1.789124 1.250249 0.106612 17 8 0 1.824375 -0.824939 -1.464185 18 1 0 0.415664 2.678505 -0.169029 19 1 0 1.005413 -0.757472 2.028265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9545640 0.7887009 0.6595011 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 344.3137917493 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002907 0.000004 0.000890 Ang= -0.35 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) = -0.768766461271E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 0.002803208 0.000082744 -0.001387977 2 6 -0.001565379 0.000479088 -0.000539458 3 6 0.001260145 -0.000737791 0.000034139 4 6 0.001073056 0.000244610 -0.000419237 5 1 -0.000104132 -0.000116290 0.000036582 6 1 -0.000061661 -0.000222402 -0.000192557 7 6 0.000384154 0.000544287 0.000265563 8 6 0.000196443 -0.000120640 0.000251911 9 1 -0.000358914 -0.000488305 0.000062250 10 6 -0.000200872 0.000255293 -0.000122488 11 6 -0.000131300 -0.000444731 0.000122236 12 1 -0.000083219 0.000012052 -0.000070315 13 1 0.000028412 -0.000089373 -0.000006070 14 1 -0.000025418 0.000081045 -0.000044831 15 16 -0.001800688 0.003301593 -0.000761024 16 8 -0.000382536 -0.002658578 0.002188630 17 8 -0.000330121 -0.000345080 0.000725161 18 1 -0.000609356 -0.000024543 0.000182874 19 1 -0.000091822 0.000247022 -0.000325389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003301593 RMS 0.000896804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002950554 RMS 0.000445355 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.04D-04 DEPred=-7.66D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.4000D+00 5.5905D-01 Trust test= 1.36D+00 RLast= 1.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.01525 0.01536 0.01664 0.01830 Eigenvalues --- 0.01834 0.01998 0.02034 0.02061 0.02238 Eigenvalues --- 0.02368 0.04563 0.05369 0.06727 0.07474 Eigenvalues --- 0.07874 0.09911 0.10851 0.11379 0.12335 Eigenvalues --- 0.13705 0.15999 0.16000 0.16009 0.16205 Eigenvalues --- 0.20080 0.21613 0.22001 0.22276 0.23228 Eigenvalues --- 0.24309 0.24750 0.30849 0.34785 0.34812 Eigenvalues --- 0.34878 0.35080 0.35443 0.35585 0.35663 Eigenvalues --- 0.36068 0.36500 0.36659 0.38295 0.45293 Eigenvalues --- 0.48573 0.51457 0.51664 0.60983 0.83724 Eigenvalues --- 1.07633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-3.09576578D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32662 -1.36773 -0.24925 0.29036 Iteration 1 RMS(Cart)= 0.02663493 RMS(Int)= 0.00087335 Iteration 2 RMS(Cart)= 0.00097592 RMS(Int)= 0.00036637 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00036637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83098 0.00053 0.00135 0.00066 0.00188 2.83286 R2 2.09817 -0.00026 -0.00139 0.00077 -0.00063 2.09755 R3 2.71534 -0.00136 0.00281 -0.00364 -0.00111 2.71423 R4 2.09856 -0.00010 0.00373 -0.00132 0.00241 2.10097 R5 2.65893 0.00064 -0.00381 -0.00003 -0.00387 2.65505 R6 2.65153 -0.00027 0.00553 0.00016 0.00562 2.65715 R7 2.80651 -0.00050 0.00089 -0.00004 0.00107 2.80758 R8 2.65361 0.00002 0.00461 0.00033 0.00490 2.65851 R9 2.08516 0.00044 -0.00198 0.00108 -0.00090 2.08426 R10 3.47845 -0.00134 0.00092 -0.00265 -0.00151 3.47694 R11 2.08919 -0.00018 -0.00178 0.00055 -0.00124 2.08795 R12 2.05931 -0.00011 0.00029 -0.00006 0.00024 2.05955 R13 2.63631 0.00034 -0.00514 0.00063 -0.00447 2.63184 R14 2.63599 0.00023 -0.00483 0.00048 -0.00428 2.63171 R15 2.05681 -0.00005 0.00017 -0.00002 0.00016 2.05697 R16 2.64636 -0.00003 0.00446 0.00014 0.00471 2.65107 R17 2.05804 0.00004 -0.00023 0.00023 0.00000 2.05804 R18 2.05653 0.00006 -0.00014 0.00029 0.00015 2.05668 R19 3.18130 -0.00295 -0.00110 -0.00144 -0.00268 3.17863 R20 2.75513 -0.00045 -0.00102 0.00013 -0.00090 2.75424 A1 1.93968 -0.00019 0.00174 -0.00188 0.00029 1.93997 A2 2.00882 0.00001 0.00419 0.00482 0.00730 2.01611 A3 1.96753 -0.00035 -0.00346 -0.00236 -0.00551 1.96202 A4 1.83665 -0.00013 -0.00592 -0.00207 -0.00749 1.82916 A5 1.90766 0.00005 -0.00143 -0.00014 -0.00167 1.90599 A6 1.79334 0.00067 0.00465 0.00181 0.00708 1.80042 A7 2.10741 -0.00077 0.01050 0.00159 0.01129 2.11870 A8 2.08831 0.00052 -0.00893 -0.00176 -0.01005 2.07826 A9 2.08733 0.00025 -0.00157 0.00015 -0.00126 2.08607 A10 2.07726 0.00007 0.00443 0.00168 0.00564 2.08290 A11 2.09094 -0.00017 0.00067 -0.00040 0.00028 2.09122 A12 2.11438 0.00011 -0.00512 -0.00121 -0.00587 2.10851 A13 1.96823 -0.00024 0.00225 -0.00170 0.00071 1.96894 A14 1.89161 -0.00023 -0.00121 0.00034 -0.00083 1.89078 A15 1.94963 -0.00002 0.00288 -0.00241 0.00028 1.94991 A16 1.90381 0.00053 -0.00352 0.00289 -0.00055 1.90326 A17 1.85288 0.00014 0.00038 0.00072 0.00111 1.85399 A18 1.89616 -0.00015 -0.00103 0.00034 -0.00077 1.89539 A19 2.09188 0.00022 -0.00341 0.00018 -0.00315 2.08873 A20 2.10051 -0.00021 0.00090 0.00022 0.00097 2.10147 A21 2.09079 -0.00001 0.00251 -0.00040 0.00219 2.09298 A22 2.09653 -0.00007 0.00017 0.00052 0.00059 2.09712 A23 2.09237 0.00013 -0.00339 -0.00011 -0.00346 2.08892 A24 2.09426 -0.00006 0.00323 -0.00041 0.00287 2.09713 A25 2.09707 0.00011 -0.00028 -0.00027 -0.00050 2.09657 A26 2.09400 -0.00013 0.00326 0.00011 0.00335 2.09734 A27 2.09210 0.00002 -0.00298 0.00016 -0.00285 2.08925 A28 2.09384 0.00009 0.00013 -0.00020 -0.00005 2.09379 A29 2.09581 -0.00012 0.00318 0.00001 0.00318 2.09900 A30 2.09351 0.00003 -0.00331 0.00019 -0.00313 2.09037 A31 1.71874 0.00045 -0.00521 -0.00189 -0.00820 1.71054 A32 1.87594 -0.00079 -0.00148 -0.00080 -0.00196 1.87398 A33 1.94960 0.00050 0.00837 0.00121 0.00961 1.95922 A34 2.15194 0.00048 0.00460 0.00067 0.00292 2.15486 D1 -1.38540 -0.00008 -0.04466 -0.01976 -0.06432 -1.44972 D2 1.73834 -0.00006 -0.04483 -0.02102 -0.06562 1.67273 D3 0.69991 -0.00039 -0.04809 -0.02049 -0.06877 0.63114 D4 -2.45954 -0.00037 -0.04826 -0.02175 -0.07006 -2.52960 D5 2.74922 0.00025 -0.04157 -0.01643 -0.05834 2.69088 D6 -0.41023 0.00027 -0.04174 -0.01769 -0.05963 -0.46986 D7 -0.30476 0.00017 0.08336 0.03365 0.11700 -0.18776 D8 1.83671 -0.00016 0.08390 0.03276 0.11642 1.95312 D9 -2.45011 0.00012 0.08204 0.03256 0.11460 -2.33551 D10 -0.06579 0.00026 -0.00055 0.00107 0.00069 -0.06509 D11 3.11250 0.00011 0.00015 -0.00100 -0.00071 3.11180 D12 3.09365 0.00023 -0.00030 0.00235 0.00208 3.09573 D13 -0.01124 0.00009 0.00041 0.00027 0.00068 -0.01056 D14 0.03888 -0.00005 -0.00187 0.00109 -0.00086 0.03802 D15 -3.10582 -0.00009 -0.00126 0.00085 -0.00051 -3.10633 D16 -3.12036 -0.00004 -0.00190 -0.00014 -0.00200 -3.12235 D17 0.01813 -0.00007 -0.00129 -0.00038 -0.00165 0.01648 D18 -2.92082 -0.00013 0.01664 0.00253 0.01917 -2.90165 D19 -0.81127 0.00022 0.01283 0.00532 0.01836 -0.79291 D20 1.27716 -0.00013 0.01256 0.00450 0.01705 1.29420 D21 0.18356 0.00001 0.01606 0.00466 0.02072 0.20428 D22 2.29312 0.00036 0.01225 0.00744 0.01991 2.31303 D23 -1.90165 0.00001 0.01198 0.00662 0.01860 -1.88305 D24 -0.00332 -0.00004 0.00041 0.00033 0.00072 -0.00260 D25 3.13181 0.00000 0.00208 -0.00070 0.00137 3.13318 D26 -3.10741 -0.00018 0.00092 -0.00185 -0.00095 -3.10836 D27 0.02772 -0.00015 0.00258 -0.00288 -0.00030 0.02741 D28 0.99424 0.00024 0.01230 0.00513 0.01693 1.01118 D29 -1.03098 -0.00025 0.00582 0.00487 0.01048 -1.02050 D30 -3.13995 0.00012 0.01209 0.00506 0.01694 -3.12301 D31 1.11801 -0.00037 0.00561 0.00479 0.01049 1.12850 D32 -1.12739 0.00049 0.01013 0.00765 0.01755 -1.10985 D33 3.13057 0.00000 0.00365 0.00738 0.01109 -3.14152 D34 -0.01039 0.00001 0.00137 -0.00012 0.00123 -0.00916 D35 3.13865 0.00003 0.00100 0.00049 0.00149 3.14014 D36 3.12810 -0.00002 0.00197 -0.00036 0.00157 3.12966 D37 -0.00605 0.00000 0.00159 0.00025 0.00182 -0.00422 D38 0.01115 -0.00003 -0.00031 -0.00084 -0.00114 0.01001 D39 -3.13785 -0.00001 0.00011 -0.00113 -0.00101 -3.13886 D40 -3.12397 -0.00006 -0.00195 0.00019 -0.00177 -3.12574 D41 0.01021 -0.00004 -0.00153 -0.00010 -0.00164 0.00857 D42 -0.00432 0.00004 -0.00057 0.00074 0.00017 -0.00415 D43 3.12983 0.00002 -0.00017 0.00013 -0.00006 3.12977 D44 -3.13851 0.00002 -0.00102 0.00103 0.00002 -3.13849 D45 -0.00436 0.00000 -0.00062 0.00042 -0.00021 -0.00457 D46 -0.46648 -0.00041 -0.06233 -0.02557 -0.08794 -0.55442 D47 1.50087 -0.00091 -0.06379 -0.02701 -0.09110 1.40977 Item Value Threshold Converged? Maximum Force 0.002951 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.135242 0.001800 NO RMS Displacement 0.026558 0.001200 NO Predicted change in Energy=-6.631347D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363191 1.039649 -0.212606 2 6 0 -1.392892 -0.039837 -0.359847 3 6 0 -1.196838 -1.318091 0.189368 4 6 0 0.091331 -1.632856 0.859344 5 1 0 -2.735465 1.229794 -1.485846 6 1 0 -0.461664 1.556485 0.764750 7 6 0 -2.588327 0.244765 -1.043268 8 6 0 -2.200632 -2.295542 0.062317 9 1 0 0.229619 -2.713027 1.034253 10 6 0 -3.387178 -1.997453 -0.603038 11 6 0 -3.581491 -0.724590 -1.159955 12 1 0 -2.043255 -3.287568 0.481778 13 1 0 -4.165430 -2.753181 -0.699303 14 1 0 -4.506456 -0.501369 -1.688271 15 16 0 1.461689 -1.016178 -0.202315 16 8 0 1.003785 0.601329 -0.259857 17 8 0 1.336982 -1.671592 -1.498126 18 1 0 -0.416498 1.790791 -1.030539 19 1 0 0.166710 -1.147689 1.849155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499084 0.000000 3 C 2.532882 1.404994 0.000000 4 C 2.915124 2.495406 1.485707 0.000000 5 H 2.699070 2.163872 3.415470 4.656765 0.000000 6 H 1.109974 2.163366 3.022373 3.238310 3.215911 7 C 2.504610 1.406104 2.428611 3.784965 1.089865 8 C 3.817757 2.432872 1.406823 2.515452 3.887267 9 H 3.998582 3.423740 2.166669 1.102944 5.539716 10 C 4.303594 2.805098 2.426320 3.790979 3.408695 11 C 3.790443 2.428791 2.803477 4.288606 2.154432 12 H 4.693569 3.417463 2.163507 2.727102 4.975666 13 H 5.392536 3.894153 3.414931 4.669531 4.304362 14 H 4.660361 3.416432 3.891804 5.376826 2.484816 15 S 2.748949 3.021041 2.704133 1.839916 4.930309 16 O 1.436309 2.482973 2.954441 2.660219 3.984973 17 O 3.448765 3.377945 3.064774 2.666610 5.000302 18 H 1.111787 2.180452 3.429614 3.943464 2.428916 19 H 3.052229 2.922223 2.154808 1.104896 5.019689 6 7 8 9 10 6 H 0.000000 7 C 3.084191 0.000000 8 C 4.284336 2.797460 0.000000 9 H 4.333502 4.583170 2.650485 0.000000 10 C 4.802078 2.420642 1.392640 4.034103 0.000000 11 C 4.317536 1.392709 2.422522 4.826281 1.402888 12 H 5.103563 3.885903 1.088499 2.408585 2.155771 13 H 5.868096 3.404885 2.156369 4.724752 1.089067 14 H 5.158723 2.156841 3.405942 5.893554 2.160737 15 S 3.354564 4.324328 3.888367 2.434418 4.963364 16 O 2.027236 3.693798 4.331737 3.641292 5.113902 17 O 4.333153 4.391739 3.916505 2.953605 4.819238 18 H 1.811078 2.665933 4.590815 4.996520 4.833062 19 H 2.980495 4.230280 3.180356 1.765872 4.400622 11 12 13 14 15 11 C 0.000000 12 H 3.410324 0.000000 13 H 2.160640 2.486794 0.000000 14 H 1.088350 4.305738 2.482945 0.000000 15 S 5.141572 4.232237 5.910045 6.171859 0.000000 16 O 4.857262 4.995798 6.177915 5.798195 1.682057 17 O 5.020214 4.237617 5.664317 5.962495 1.457479 18 H 4.044882 5.542848 5.900160 4.734381 3.477444 19 H 4.825222 3.366415 5.276332 5.896575 2.429567 16 17 18 19 16 O 0.000000 17 O 2.609693 0.000000 18 H 2.006483 3.909146 0.000000 19 H 2.864907 3.584452 4.155410 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495262 1.759654 0.432760 2 6 0 -0.639192 0.805550 0.209260 3 6 0 -0.513726 -0.562500 0.503717 4 6 0 0.794936 -1.090017 0.968966 5 1 0 -1.954437 2.356450 -0.530456 6 1 0 0.533852 2.095415 1.490029 7 6 0 -1.859912 1.298990 -0.284186 8 6 0 -1.611204 -1.422201 0.315019 9 1 0 0.847678 -2.191252 0.937541 10 6 0 -2.820226 -0.919504 -0.159330 11 6 0 -2.945162 0.444536 -0.462450 12 1 0 -1.509264 -2.483072 0.536358 13 1 0 -3.670715 -1.584389 -0.303072 14 1 0 -3.889369 0.829198 -0.843259 15 16 0 2.115039 -0.394646 -0.107638 16 8 0 1.805811 1.235945 0.165976 17 8 0 1.813526 -0.791406 -1.477279 18 1 0 0.438176 2.649261 -0.231628 19 1 0 1.004101 -0.800628 2.014576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9605051 0.7875670 0.6588127 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 344.3074781783 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004222 -0.000257 0.001325 Ang= -0.51 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) = -0.770152779488E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.002289930 -0.000057085 -0.001801218 2 6 -0.002177250 0.001175016 -0.000931505 3 6 0.000960843 -0.001525253 0.000357848 4 6 0.000983203 0.000384741 -0.001061246 5 1 -0.000208996 -0.000218418 -0.000005405 6 1 -0.000036380 -0.000281605 0.000127113 7 6 0.001663519 0.000797165 0.000776153 8 6 0.001298502 0.000405560 0.000591237 9 1 -0.000506493 -0.000711640 0.000168963 10 6 -0.000873399 0.001225334 -0.000796262 11 6 -0.000502792 -0.001799530 0.000405996 12 1 -0.000226153 -0.000002171 -0.000152537 13 1 0.000134223 -0.000150403 0.000080714 14 1 0.000057999 0.000222813 -0.000022526 15 16 -0.001786373 0.003724881 0.000367348 16 8 -0.000219865 -0.002863682 0.001467092 17 8 -0.000272500 -0.000348008 -0.000042412 18 1 -0.000413181 -0.000413498 0.000476577 19 1 -0.000164837 0.000435784 -0.000005929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724881 RMS 0.001056297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003273279 RMS 0.000501051 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.39D-04 DEPred=-6.63D-05 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-01 DXNew= 2.4000D+00 8.7860D-01 Trust test= 2.09D+00 RLast= 2.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.01524 0.01538 0.01643 0.01827 Eigenvalues --- 0.01831 0.02000 0.02037 0.02064 0.02238 Eigenvalues --- 0.02369 0.04514 0.05353 0.06714 0.07335 Eigenvalues --- 0.07804 0.09910 0.10867 0.11373 0.12511 Eigenvalues --- 0.13790 0.15999 0.16000 0.16009 0.16411 Eigenvalues --- 0.19809 0.21663 0.22001 0.22196 0.23046 Eigenvalues --- 0.24475 0.24839 0.30772 0.34783 0.34812 Eigenvalues --- 0.34880 0.35080 0.35444 0.35592 0.35722 Eigenvalues --- 0.36059 0.36599 0.37414 0.39595 0.45756 Eigenvalues --- 0.48262 0.51618 0.51803 0.61070 0.88664 Eigenvalues --- 1.09187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.41726442D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.69151 -2.27742 0.42902 0.39096 -0.23408 Iteration 1 RMS(Cart)= 0.04496004 RMS(Int)= 0.00245111 Iteration 2 RMS(Cart)= 0.00267756 RMS(Int)= 0.00106131 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00106130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83286 0.00007 0.00232 0.00024 0.00207 2.83493 R2 2.09755 -0.00002 -0.00019 0.00065 0.00046 2.09801 R3 2.71423 -0.00124 -0.00338 0.00118 -0.00308 2.71115 R4 2.10097 -0.00061 0.00210 -0.00067 0.00143 2.10240 R5 2.65505 0.00076 -0.00552 0.00244 -0.00326 2.65180 R6 2.65715 -0.00114 0.00621 -0.00170 0.00430 2.66145 R7 2.80758 -0.00080 0.00141 -0.00061 0.00151 2.80909 R8 2.65851 -0.00073 0.00550 -0.00131 0.00406 2.66258 R9 2.08426 0.00066 -0.00055 0.00076 0.00022 2.08448 R10 3.47694 -0.00118 -0.00330 -0.00158 -0.00413 3.47281 R11 2.08795 0.00017 -0.00114 0.00109 -0.00004 2.08791 R12 2.05955 -0.00017 0.00019 -0.00023 -0.00005 2.05950 R13 2.63184 0.00087 -0.00529 0.00086 -0.00430 2.62754 R14 2.63171 0.00071 -0.00510 0.00067 -0.00422 2.62748 R15 2.05697 -0.00009 0.00010 -0.00008 0.00002 2.05698 R16 2.65107 -0.00100 0.00501 -0.00210 0.00324 2.65431 R17 2.05804 0.00000 0.00003 -0.00017 -0.00014 2.05790 R18 2.05668 0.00001 0.00024 -0.00017 0.00007 2.05675 R19 3.17863 -0.00327 -0.00360 -0.00225 -0.00624 3.17239 R20 2.75424 0.00022 -0.00097 0.00071 -0.00025 2.75398 A1 1.93997 -0.00032 -0.00038 -0.00289 -0.00198 1.93799 A2 2.01611 0.00029 0.01055 0.00354 0.00903 2.02514 A3 1.96202 -0.00029 -0.00779 -0.00026 -0.00718 1.95484 A4 1.82916 -0.00025 -0.00943 -0.00534 -0.01344 1.81572 A5 1.90599 0.00018 -0.00198 0.00110 -0.00122 1.90477 A6 1.80042 0.00045 0.00914 0.00398 0.01504 1.81545 A7 2.11870 -0.00088 0.01414 0.00261 0.01422 2.13292 A8 2.07826 0.00060 -0.01282 -0.00235 -0.01318 2.06508 A9 2.08607 0.00028 -0.00136 -0.00025 -0.00106 2.08501 A10 2.08290 0.00003 0.00740 0.00250 0.00849 2.09140 A11 2.09122 -0.00022 0.00013 -0.00076 -0.00060 2.09063 A12 2.10851 0.00019 -0.00744 -0.00167 -0.00775 2.10076 A13 1.96894 -0.00041 0.00012 -0.00155 -0.00094 1.96800 A14 1.89078 -0.00007 -0.00043 0.00161 0.00096 1.89175 A15 1.94991 -0.00012 -0.00102 -0.00206 -0.00346 1.94645 A16 1.90326 0.00068 0.00058 0.00301 0.00385 1.90711 A17 1.85399 0.00016 0.00159 0.00043 0.00199 1.85598 A18 1.89539 -0.00021 -0.00082 -0.00138 -0.00235 1.89304 A19 2.08873 0.00034 -0.00375 0.00095 -0.00256 2.08617 A20 2.10147 -0.00016 0.00130 0.00040 0.00122 2.10269 A21 2.09298 -0.00018 0.00245 -0.00135 0.00134 2.09431 A22 2.09712 0.00001 0.00100 0.00064 0.00132 2.09844 A23 2.08892 0.00026 -0.00425 0.00092 -0.00317 2.08575 A24 2.09713 -0.00027 0.00325 -0.00155 0.00186 2.09899 A25 2.09657 0.00005 -0.00080 -0.00006 -0.00072 2.09585 A26 2.09734 -0.00025 0.00419 -0.00109 0.00302 2.10037 A27 2.08925 0.00020 -0.00338 0.00115 -0.00230 2.08695 A28 2.09379 0.00003 -0.00024 0.00003 -0.00014 2.09366 A29 2.09900 -0.00025 0.00393 -0.00122 0.00268 2.10167 A30 2.09037 0.00022 -0.00370 0.00120 -0.00254 2.08784 A31 1.71054 0.00044 -0.01152 -0.00108 -0.01576 1.69478 A32 1.87398 -0.00043 -0.00247 0.00114 -0.00074 1.87324 A33 1.95922 0.00020 0.01147 -0.00033 0.01138 1.97060 A34 2.15486 0.00034 0.00254 0.00082 -0.00332 2.15154 D1 -1.44972 -0.00004 -0.08788 -0.02022 -0.10787 -1.55759 D2 1.67273 0.00000 -0.09023 -0.01929 -0.10895 1.56378 D3 0.63114 -0.00040 -0.09311 -0.02695 -0.12069 0.51045 D4 -2.52960 -0.00036 -0.09546 -0.02602 -0.12177 -2.65137 D5 2.69088 0.00018 -0.07933 -0.01933 -0.09969 2.59119 D6 -0.46986 0.00022 -0.08168 -0.01840 -0.10078 -0.57064 D7 -0.18776 0.00018 0.15800 0.03691 0.19468 0.00692 D8 1.95312 -0.00023 0.15713 0.03150 0.18780 2.14093 D9 -2.33551 0.00005 0.15502 0.03228 0.18722 -2.14829 D10 -0.06509 0.00026 0.00101 0.00439 0.00572 -0.05937 D11 3.11180 0.00013 -0.00181 0.00225 0.00072 3.11252 D12 3.09573 0.00022 0.00348 0.00348 0.00694 3.10267 D13 -0.01056 0.00009 0.00065 0.00133 0.00194 -0.00862 D14 0.03802 -0.00005 -0.00010 -0.00175 -0.00207 0.03595 D15 -3.10633 -0.00009 0.00025 -0.00154 -0.00153 -3.10786 D16 -3.12235 -0.00003 -0.00226 -0.00080 -0.00295 -3.12531 D17 0.01648 -0.00006 -0.00190 -0.00059 -0.00240 0.01408 D18 -2.90165 -0.00021 0.02478 0.00267 0.02748 -2.87418 D19 -0.79291 0.00034 0.02530 0.00657 0.03240 -0.76051 D20 1.29420 -0.00004 0.02336 0.00466 0.02802 1.32222 D21 0.20428 -0.00009 0.02780 0.00486 0.03266 0.23694 D22 2.31303 0.00047 0.02832 0.00876 0.03757 2.35060 D23 -1.88305 0.00009 0.02638 0.00685 0.03319 -1.84985 D24 -0.00260 -0.00006 0.00121 -0.00146 -0.00029 -0.00288 D25 3.13318 -0.00002 0.00129 0.00038 0.00165 3.13483 D26 -3.10836 -0.00018 -0.00198 -0.00373 -0.00565 -3.11401 D27 0.02741 -0.00014 -0.00190 -0.00188 -0.00371 0.02370 D28 1.01118 0.00014 0.02244 0.00134 0.02254 1.03372 D29 -1.02050 -0.00013 0.01551 0.00179 0.01690 -1.00360 D30 -3.12301 0.00001 0.02271 0.00231 0.02440 -3.09861 D31 1.12850 -0.00025 0.01578 0.00277 0.01876 1.14726 D32 -1.10985 0.00045 0.02444 0.00369 0.02755 -1.08230 D33 -3.14152 0.00018 0.01751 0.00414 0.02191 -3.11961 D34 -0.00916 0.00000 0.00131 -0.00003 0.00121 -0.00796 D35 3.14014 0.00001 0.00198 -0.00126 0.00070 3.14083 D36 3.12966 -0.00004 0.00165 0.00018 0.00175 3.13141 D37 -0.00422 -0.00002 0.00233 -0.00105 0.00124 -0.00298 D38 0.01001 -0.00001 -0.00181 0.00084 -0.00092 0.00909 D39 -3.13886 0.00001 -0.00188 0.00145 -0.00041 -3.13928 D40 -3.12574 -0.00006 -0.00187 -0.00102 -0.00285 -3.12859 D41 0.00857 -0.00003 -0.00194 -0.00041 -0.00235 0.00622 D42 -0.00415 0.00004 0.00056 -0.00009 0.00047 -0.00369 D43 3.12977 0.00003 -0.00008 0.00112 0.00099 3.13077 D44 -3.13849 0.00002 0.00060 -0.00069 -0.00006 -3.13855 D45 -0.00457 0.00001 -0.00004 0.00052 0.00047 -0.00410 D46 -0.55442 -0.00034 -0.11875 -0.02428 -0.14254 -0.69697 D47 1.40977 -0.00054 -0.12359 -0.02365 -0.14775 1.26202 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.226110 0.001800 NO RMS Displacement 0.044751 0.001200 NO Predicted change in Energy=-7.813743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359303 1.039988 -0.234033 2 6 0 -1.384402 -0.047758 -0.362578 3 6 0 -1.190960 -1.326045 0.183068 4 6 0 0.094906 -1.658066 0.850905 5 1 0 -2.732243 1.231252 -1.472421 6 1 0 -0.519663 1.631392 0.691771 7 6 0 -2.587110 0.243670 -1.034962 8 6 0 -2.202884 -2.299006 0.062382 9 1 0 0.233240 -2.742884 0.995026 10 6 0 -3.391652 -1.995290 -0.591692 11 6 0 -3.584505 -0.718810 -1.145149 12 1 0 -2.045476 -3.291057 0.481794 13 1 0 -4.175827 -2.745246 -0.684127 14 1 0 -4.513869 -0.492341 -1.664360 15 16 0 1.468985 -1.002959 -0.178654 16 8 0 1.006306 0.610321 -0.140205 17 8 0 1.341287 -1.598295 -1.502710 18 1 0 -0.366580 1.725301 -1.110414 19 1 0 0.160549 -1.200323 1.854352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500181 0.000000 3 C 2.542388 1.403270 0.000000 4 C 2.943278 2.500796 1.486504 0.000000 5 H 2.683474 2.164324 3.414084 4.662486 0.000000 6 H 1.110220 2.163093 3.075038 3.350157 3.120793 7 C 2.497746 1.408381 2.428340 3.790290 1.089841 8 C 3.825642 2.432822 1.408974 2.512451 3.885688 9 H 4.021419 3.423968 2.166808 1.103059 5.538605 10 C 4.305342 2.806141 2.427176 3.788257 3.408970 11 C 3.784895 2.429647 2.803917 4.290046 2.153184 12 H 4.702503 3.415988 2.163494 2.717377 4.974122 13 H 5.394111 3.895111 3.416956 4.666631 4.303241 14 H 4.653416 3.418458 3.892271 5.378315 2.486323 15 S 2.742141 3.014640 2.703801 1.837730 4.931111 16 O 1.434679 2.489578 2.946523 2.637902 4.017102 17 O 3.385570 3.336681 3.054217 2.663934 4.959930 18 H 1.112543 2.176915 3.415174 3.937882 2.443664 19 H 3.106540 2.937696 2.153038 1.104873 5.034702 6 7 8 9 10 6 H 0.000000 7 C 3.030135 0.000000 8 C 4.321736 2.795889 0.000000 9 H 4.448946 4.582001 2.646045 0.000000 10 C 4.800877 2.420065 1.390405 4.026961 0.000000 11 C 4.276796 1.390433 2.421576 4.822075 1.404603 12 H 5.157781 3.884355 1.088508 2.399260 2.154896 13 H 5.866480 3.403046 2.156133 4.717991 1.088994 14 H 5.100517 2.156444 3.403869 5.888321 2.160750 15 S 3.413528 4.328886 3.901341 2.435555 4.978064 16 O 2.015776 3.721245 4.336373 3.623585 5.131772 17 O 4.325479 4.363935 3.937214 2.962522 4.836142 18 H 1.811112 2.670520 4.576299 4.975675 4.823166 19 H 3.135745 4.240623 3.162922 1.767264 4.385571 11 12 13 14 15 11 C 0.000000 12 H 3.410574 0.000000 13 H 2.160705 2.489112 0.000000 14 H 1.088386 4.304852 2.480062 0.000000 15 S 5.152924 4.245353 5.929163 6.185677 0.000000 16 O 4.883856 4.992095 6.197595 5.831916 1.678757 17 O 5.016451 4.274794 5.694218 5.960882 1.457346 18 H 4.041030 5.524280 5.888792 4.735482 3.417731 19 H 4.822270 3.334911 5.256883 5.893450 2.425711 16 17 18 19 16 O 0.000000 17 O 2.616605 0.000000 18 H 2.017251 3.757260 0.000000 19 H 2.823472 3.580837 4.198450 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.505036 1.754525 0.405049 2 6 0 -0.630502 0.796110 0.198805 3 6 0 -0.514043 -0.573426 0.481604 4 6 0 0.789999 -1.127219 0.931583 5 1 0 -1.943840 2.365105 -0.506671 6 1 0 0.492630 2.171701 1.433834 7 6 0 -1.856634 1.304372 -0.272161 8 6 0 -1.624395 -1.422025 0.302137 9 1 0 0.833020 -2.227284 0.862698 10 6 0 -2.833763 -0.906303 -0.150284 11 6 0 -2.950559 0.462891 -0.441106 12 1 0 -1.527184 -2.484712 0.516838 13 1 0 -3.693710 -1.560176 -0.287572 14 1 0 -3.897861 0.856818 -0.804456 15 16 0 2.118520 -0.401884 -0.110613 16 8 0 1.823974 1.206983 0.267560 17 8 0 1.807458 -0.724778 -1.497277 18 1 0 0.482783 2.591105 -0.328020 19 1 0 0.995552 -0.873596 1.987125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9765066 0.7848187 0.6575203 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 344.3711178884 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008464 0.000009 0.001758 Ang= -0.99 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) = -0.771756499281E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.001500720 0.000131745 -0.001604670 2 6 -0.002332489 0.001509598 -0.000885132 3 6 0.000612385 -0.002105267 0.000602126 4 6 0.000502568 0.000222119 -0.001461844 5 1 -0.000300269 -0.000207580 -0.000078576 6 1 -0.000069836 -0.000101578 0.000331284 7 6 0.002605399 0.001177154 0.000995674 8 6 0.002327323 0.000635084 0.001056073 9 1 -0.000472460 -0.000567309 0.000152619 10 6 -0.001682342 0.001830204 -0.001416213 11 6 -0.001131529 -0.002839778 0.000484727 12 1 -0.000315185 -0.000086278 -0.000207357 13 1 0.000194153 -0.000245618 0.000148253 14 1 0.000097890 0.000349042 -0.000040273 15 16 -0.001179423 0.002795674 0.001829141 16 8 0.000020846 -0.001993207 0.000126706 17 8 -0.000161965 -0.000195717 -0.000924328 18 1 -0.000090505 -0.000714418 0.000612456 19 1 -0.000125283 0.000406130 0.000279333 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839778 RMS 0.001144554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383227 RMS 0.000502891 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -1.60D-04 DEPred=-7.81D-05 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.4000D+00 1.4524D+00 Trust test= 2.05D+00 RLast= 4.84D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.01505 0.01557 0.01650 0.01819 Eigenvalues --- 0.01837 0.02003 0.02054 0.02067 0.02244 Eigenvalues --- 0.02369 0.04804 0.05396 0.06617 0.07678 Eigenvalues --- 0.07752 0.09893 0.10822 0.11394 0.12562 Eigenvalues --- 0.13995 0.16000 0.16000 0.16010 0.16301 Eigenvalues --- 0.20037 0.21605 0.22001 0.22084 0.23083 Eigenvalues --- 0.24452 0.24824 0.30710 0.34784 0.34813 Eigenvalues --- 0.34885 0.35080 0.35446 0.35592 0.35770 Eigenvalues --- 0.36077 0.36572 0.37471 0.38828 0.46534 Eigenvalues --- 0.48835 0.51645 0.52357 0.60882 0.76622 Eigenvalues --- 1.08623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.73074904D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84096 -1.33722 0.72734 0.35069 -0.58178 Iteration 1 RMS(Cart)= 0.05252663 RMS(Int)= 0.00336489 Iteration 2 RMS(Cart)= 0.00340680 RMS(Int)= 0.00166816 Iteration 3 RMS(Cart)= 0.00001484 RMS(Int)= 0.00166811 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00166811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83493 0.00012 0.00054 0.00216 0.00177 2.83670 R2 2.09801 0.00023 0.00043 0.00128 0.00171 2.09972 R3 2.71115 -0.00072 0.00031 -0.00420 -0.00530 2.70585 R4 2.10240 -0.00092 0.00170 -0.00142 0.00028 2.10268 R5 2.65180 0.00106 -0.00275 0.00209 -0.00100 2.65079 R6 2.66145 -0.00135 0.00479 -0.00257 0.00187 2.66332 R7 2.80909 -0.00088 0.00130 -0.00030 0.00220 2.81129 R8 2.66258 -0.00107 0.00393 -0.00228 0.00145 2.66403 R9 2.08448 0.00052 -0.00077 0.00144 0.00067 2.08515 R10 3.47281 -0.00071 -0.00063 -0.00807 -0.00747 3.46533 R11 2.08791 0.00041 0.00014 0.00128 0.00142 2.08933 R12 2.05950 -0.00012 0.00028 -0.00025 0.00003 2.05953 R13 2.62754 0.00168 -0.00362 0.00258 -0.00083 2.62670 R14 2.62748 0.00150 -0.00343 0.00236 -0.00072 2.62676 R15 2.05698 -0.00005 0.00021 -0.00010 0.00011 2.05709 R16 2.65431 -0.00147 0.00370 -0.00374 0.00050 2.65482 R17 2.05790 0.00002 -0.00012 -0.00001 -0.00013 2.05777 R18 2.05675 0.00001 0.00001 0.00005 0.00006 2.05681 R19 3.17239 -0.00238 -0.00202 0.00087 -0.00171 3.17068 R20 2.75398 0.00093 0.00008 0.00132 0.00140 2.75538 A1 1.93799 -0.00027 0.00032 -0.00411 -0.00155 1.93644 A2 2.02514 0.00035 0.00691 0.00570 0.00442 2.02956 A3 1.95484 -0.00017 -0.00409 -0.00415 -0.00682 1.94801 A4 1.81572 -0.00026 -0.01057 -0.00351 -0.01192 1.80380 A5 1.90477 0.00023 -0.00003 0.00027 -0.00026 1.90452 A6 1.81545 0.00015 0.00722 0.00628 0.01655 1.83201 A7 2.13292 -0.00069 0.01325 0.00319 0.01216 2.14508 A8 2.06508 0.00049 -0.01168 -0.00305 -0.01142 2.05366 A9 2.08501 0.00020 -0.00158 -0.00006 -0.00069 2.08432 A10 2.09140 -0.00001 0.00631 0.00375 0.00785 2.09924 A11 2.09063 -0.00018 0.00003 -0.00102 -0.00098 2.08965 A12 2.10076 0.00019 -0.00630 -0.00258 -0.00671 2.09405 A13 1.96800 -0.00043 0.00055 -0.00359 -0.00238 1.96562 A14 1.89175 0.00016 0.00225 0.00530 0.00709 1.89884 A15 1.94645 -0.00015 -0.00122 -0.00489 -0.00657 1.93988 A16 1.90711 0.00061 -0.00008 0.00426 0.00465 1.91176 A17 1.85598 0.00012 0.00035 0.00018 0.00046 1.85644 A18 1.89304 -0.00030 -0.00199 -0.00118 -0.00337 1.88967 A19 2.08617 0.00038 -0.00267 0.00172 -0.00054 2.08563 A20 2.10269 -0.00004 0.00143 0.00065 0.00127 2.10396 A21 2.09431 -0.00035 0.00124 -0.00236 -0.00072 2.09359 A22 2.09844 0.00010 0.00108 0.00113 0.00170 2.10014 A23 2.08575 0.00033 -0.00284 0.00148 -0.00111 2.08463 A24 2.09899 -0.00044 0.00178 -0.00262 -0.00059 2.09840 A25 2.09585 -0.00003 -0.00072 -0.00037 -0.00084 2.09501 A26 2.10037 -0.00034 0.00262 -0.00161 0.00089 2.10125 A27 2.08695 0.00037 -0.00189 0.00197 -0.00004 2.08690 A28 2.09366 -0.00006 -0.00023 -0.00031 -0.00045 2.09321 A29 2.10167 -0.00034 0.00236 -0.00176 0.00055 2.10222 A30 2.08784 0.00040 -0.00212 0.00207 -0.00010 2.08773 A31 1.69478 0.00048 -0.01129 -0.00135 -0.01754 1.67724 A32 1.87324 -0.00003 0.00173 0.00089 0.00320 1.87644 A33 1.97060 -0.00028 0.00541 -0.00499 0.00092 1.97152 A34 2.15154 0.00014 -0.00183 -0.00260 -0.01448 2.13706 D1 -1.55759 -0.00012 -0.08194 -0.04543 -0.12702 -1.68461 D2 1.56378 0.00001 -0.08272 -0.04136 -0.12322 1.44055 D3 0.51045 -0.00042 -0.09076 -0.04919 -0.14079 0.36966 D4 -2.65137 -0.00030 -0.09154 -0.04512 -0.13699 -2.78836 D5 2.59119 -0.00009 -0.07927 -0.03987 -0.12078 2.47041 D6 -0.57064 0.00003 -0.08005 -0.03581 -0.11698 -0.68761 D7 0.00692 0.00014 0.14778 0.06202 0.20889 0.21581 D8 2.14093 -0.00018 0.14465 0.05768 0.20083 2.34176 D9 -2.14829 0.00003 0.14333 0.05905 0.20221 -1.94607 D10 -0.05937 0.00023 0.00171 0.00877 0.01097 -0.04840 D11 3.11252 0.00018 0.00019 0.00362 0.00432 3.11684 D12 3.10267 0.00011 0.00260 0.00470 0.00722 3.10990 D13 -0.00862 0.00005 0.00108 -0.00046 0.00057 -0.00805 D14 0.03595 -0.00009 -0.00090 -0.00334 -0.00454 0.03140 D15 -3.10786 -0.00013 -0.00077 -0.00374 -0.00483 -3.11268 D16 -3.12531 0.00002 -0.00150 0.00065 -0.00072 -3.12603 D17 0.01408 -0.00002 -0.00137 0.00025 -0.00100 0.01307 D18 -2.87418 -0.00016 0.02581 0.00734 0.03327 -2.84090 D19 -0.76051 0.00045 0.02762 0.01406 0.04252 -0.71799 D20 1.32222 0.00009 0.02587 0.01304 0.03891 1.36113 D21 0.23694 -0.00012 0.02744 0.01255 0.04005 0.27699 D22 2.35060 0.00049 0.02925 0.01927 0.04930 2.39990 D23 -1.84985 0.00014 0.02750 0.01826 0.04569 -1.80416 D24 -0.00288 -0.00005 -0.00043 0.00099 0.00051 -0.00237 D25 3.13483 -0.00005 0.00201 -0.00183 0.00013 3.13496 D26 -3.11401 -0.00010 -0.00216 -0.00431 -0.00638 -3.12039 D27 0.02370 -0.00010 0.00028 -0.00713 -0.00676 0.01694 D28 1.03372 -0.00009 0.01450 -0.00282 0.00989 1.04360 D29 -1.00360 0.00003 0.01274 0.00290 0.01514 -0.98846 D30 -3.09861 -0.00013 0.01656 -0.00121 0.01446 -3.08415 D31 1.14726 -0.00001 0.01480 0.00451 0.01971 1.16697 D32 -1.08230 0.00018 0.01582 0.00064 0.01564 -1.06665 D33 -3.11961 0.00030 0.01406 0.00637 0.02089 -3.09872 D34 -0.00796 -0.00003 0.00102 -0.00056 0.00038 -0.00758 D35 3.14083 0.00000 0.00024 0.00008 0.00030 3.14113 D36 3.13141 -0.00006 0.00115 -0.00095 0.00009 3.13151 D37 -0.00298 -0.00004 0.00037 -0.00031 0.00001 -0.00297 D38 0.00909 0.00000 0.00009 -0.00130 -0.00114 0.00795 D39 -3.13928 0.00000 0.00091 -0.00219 -0.00125 -3.14053 D40 -3.12859 0.00000 -0.00235 0.00154 -0.00076 -3.12935 D41 0.00622 0.00000 -0.00153 0.00065 -0.00087 0.00535 D42 -0.00369 0.00004 -0.00038 0.00108 0.00070 -0.00298 D43 3.13077 0.00001 0.00042 0.00043 0.00079 3.13155 D44 -3.13855 0.00004 -0.00122 0.00198 0.00081 -3.13774 D45 -0.00410 0.00001 -0.00042 0.00133 0.00089 -0.00321 D46 -0.69697 -0.00003 -0.10631 -0.03712 -0.14221 -0.83918 D47 1.26202 0.00009 -0.10840 -0.03834 -0.14716 1.11486 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.243925 0.001800 NO RMS Displacement 0.052916 0.001200 NO Predicted change in Energy=-7.293523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352979 1.035875 -0.260560 2 6 0 -1.377832 -0.055883 -0.365881 3 6 0 -1.185995 -1.335876 0.174946 4 6 0 0.099131 -1.685109 0.838008 5 1 0 -2.732190 1.232971 -1.457356 6 1 0 -0.575943 1.708886 0.594978 7 6 0 -2.587645 0.243503 -1.023942 8 6 0 -2.206306 -2.302213 0.062977 9 1 0 0.239642 -2.774375 0.944214 10 6 0 -3.400238 -1.991393 -0.577398 11 6 0 -3.591837 -0.712182 -1.125639 12 1 0 -2.050033 -3.295973 0.478905 13 1 0 -4.189428 -2.736715 -0.663607 14 1 0 -4.525683 -0.479091 -1.633828 15 16 0 1.480015 -0.981379 -0.142124 16 8 0 0.994028 0.619194 -0.011125 17 8 0 1.364466 -1.501619 -1.499332 18 1 0 -0.299039 1.638820 -1.194170 19 1 0 0.148665 -1.263598 1.858929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501117 0.000000 3 C 2.551231 1.402739 0.000000 4 C 2.969009 2.507020 1.487671 0.000000 5 H 2.670545 2.164890 3.413811 4.669076 0.000000 6 H 1.111127 2.163489 3.133554 3.469005 3.014626 7 C 2.490851 1.409370 2.428249 3.795415 1.089857 8 C 3.831752 2.432341 1.409744 2.509288 3.884004 9 H 4.039887 3.423853 2.166448 1.103414 5.536980 10 C 4.307032 2.807323 2.428703 3.787185 3.408392 11 C 3.780776 2.431003 2.805101 4.292522 2.152359 12 H 4.710808 3.415216 2.163547 2.709750 4.972502 13 H 5.395666 3.896225 3.418498 4.663953 4.302555 14 H 4.646767 3.419906 3.893490 5.380833 2.485743 15 S 2.728224 3.012291 2.708101 1.833776 4.937191 16 O 1.431876 2.491446 2.934182 2.613749 4.043885 17 O 3.305004 3.300767 3.055410 2.664189 4.925681 18 H 1.112691 2.172989 3.392637 3.916222 2.480767 19 H 3.167247 2.956103 2.149962 1.105624 5.052715 6 7 8 9 10 6 H 0.000000 7 C 2.969039 0.000000 8 C 4.362341 2.794187 0.000000 9 H 4.570205 4.579823 2.642381 0.000000 10 C 4.800330 2.419601 1.390023 4.022076 0.000000 11 C 4.232931 1.389992 2.420888 4.818419 1.404870 12 H 5.218719 3.882714 1.088567 2.393991 2.154242 13 H 5.865549 3.402535 2.156267 4.712024 1.088925 14 H 5.035401 2.156408 3.403297 5.884128 2.160956 15 S 3.465229 4.338640 3.921177 2.435875 5.002645 16 O 2.004894 3.741033 4.333849 3.605286 5.142510 17 O 4.296355 4.346335 3.978966 2.975912 4.877729 18 H 1.811805 2.685816 4.555198 4.933473 4.814176 19 H 3.310330 4.250845 3.138479 1.768454 4.365785 11 12 13 14 15 11 C 0.000000 12 H 3.409941 0.000000 13 H 2.160861 2.488998 0.000000 14 H 1.088419 4.304336 2.480174 0.000000 15 S 5.173340 4.266645 5.957829 6.208533 0.000000 16 O 4.903556 4.983471 6.209354 5.857184 1.677850 17 O 5.032673 4.334967 5.750620 5.979758 1.458085 18 H 4.046533 5.497031 5.878940 4.747986 3.337256 19 H 4.816955 3.296861 5.229943 5.887642 2.419990 16 17 18 19 16 O 0.000000 17 O 2.617218 0.000000 18 H 2.027623 3.566893 0.000000 19 H 2.785076 3.579489 4.236258 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516066 1.741676 0.376076 2 6 0 -0.624520 0.783999 0.188267 3 6 0 -0.517111 -0.589799 0.450598 4 6 0 0.783139 -1.172272 0.878661 5 1 0 -1.935916 2.375148 -0.471457 6 1 0 0.452278 2.246676 1.363754 7 6 0 -1.855069 1.310420 -0.253271 8 6 0 -1.640518 -1.424101 0.279496 9 1 0 0.816800 -2.268716 0.759492 10 6 0 -2.852377 -0.891402 -0.144521 11 6 0 -2.960372 0.483095 -0.414254 12 1 0 -1.550266 -2.490523 0.478436 13 1 0 -3.721044 -1.534727 -0.276076 14 1 0 -3.910034 0.891432 -0.754927 15 16 0 2.126599 -0.406780 -0.107174 16 8 0 1.829181 1.170733 0.380858 17 8 0 1.821804 -0.633699 -1.514875 18 1 0 0.540654 2.512159 -0.426315 19 1 0 0.978639 -0.968948 1.947700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9998010 0.7799561 0.6549714 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 344.4198234669 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011733 0.000863 0.001340 Ang= -1.36 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) = -0.773093368347E-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 0.000611604 0.000678914 -0.001219460 2 6 -0.002614588 0.001323099 -0.000699907 3 6 0.000511950 -0.002172555 0.000595356 4 6 -0.000354276 -0.000278269 -0.001336111 5 1 -0.000295061 -0.000192596 -0.000043983 6 1 -0.000034994 0.000000438 0.000216755 7 6 0.002679073 0.001025535 0.001011237 8 6 0.002432369 0.000657902 0.000968443 9 1 -0.000379364 -0.000404958 0.000048999 10 6 -0.001675242 0.001966829 -0.001463998 11 6 -0.001127519 -0.002962145 0.000499774 12 1 -0.000345408 -0.000072224 -0.000174619 13 1 0.000211468 -0.000242306 0.000188745 14 1 0.000127208 0.000361949 -0.000019483 15 16 -0.000426058 0.001349834 0.002382385 16 8 0.000657208 -0.000597497 -0.000725576 17 8 0.000002250 0.000024088 -0.001223174 18 1 0.000061296 -0.000743055 0.000579068 19 1 -0.000041915 0.000277016 0.000415550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002962145 RMS 0.001083657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642835 RMS 0.000468734 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -1.34D-04 DEPred=-7.29D-05 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.4427D+00 1.5848D+00 Trust test= 1.83D+00 RLast= 5.28D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.01472 0.01564 0.01705 0.01818 Eigenvalues --- 0.01836 0.02004 0.02063 0.02122 0.02297 Eigenvalues --- 0.02371 0.04760 0.05438 0.06523 0.07713 Eigenvalues --- 0.08075 0.09913 0.10916 0.11406 0.12650 Eigenvalues --- 0.13728 0.16000 0.16001 0.16010 0.16213 Eigenvalues --- 0.20466 0.21362 0.21919 0.22001 0.22980 Eigenvalues --- 0.24501 0.24884 0.30725 0.34783 0.34813 Eigenvalues --- 0.34881 0.35080 0.35443 0.35620 0.35748 Eigenvalues --- 0.36107 0.36567 0.37299 0.38579 0.46897 Eigenvalues --- 0.48363 0.51636 0.52251 0.60497 0.80497 Eigenvalues --- 1.08022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.16751657D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.62101 -3.91909 2.87661 0.64384 -1.22238 Iteration 1 RMS(Cart)= 0.04219528 RMS(Int)= 0.00139908 Iteration 2 RMS(Cart)= 0.00156812 RMS(Int)= 0.00053572 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00053572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83670 0.00065 -0.00051 0.00234 0.00201 2.83871 R2 2.09972 0.00017 0.00061 -0.00002 0.00059 2.10032 R3 2.70585 0.00018 0.00121 -0.00217 -0.00039 2.70547 R4 2.10268 -0.00089 0.00201 -0.00194 0.00007 2.10275 R5 2.65079 0.00124 -0.00222 0.00427 0.00188 2.65267 R6 2.66332 -0.00144 0.00176 -0.00356 -0.00170 2.66162 R7 2.81129 -0.00094 0.00183 -0.00112 0.00018 2.81147 R8 2.66403 -0.00117 -0.00002 -0.00201 -0.00199 2.66204 R9 2.08515 0.00036 -0.00228 0.00266 0.00038 2.08553 R10 3.46533 0.00003 -0.00202 -0.00283 -0.00514 3.46019 R11 2.08933 0.00049 0.00031 0.00186 0.00217 2.09149 R12 2.05953 -0.00012 0.00065 -0.00064 0.00001 2.05954 R13 2.62670 0.00164 0.00026 0.00146 0.00168 2.62838 R14 2.62676 0.00142 0.00078 0.00094 0.00162 2.62838 R15 2.05709 -0.00005 0.00038 -0.00034 0.00003 2.05712 R16 2.65482 -0.00164 -0.00016 -0.00305 -0.00335 2.65147 R17 2.05777 0.00000 -0.00024 -0.00003 -0.00027 2.05750 R18 2.05681 -0.00002 -0.00022 0.00002 -0.00020 2.05661 R19 3.17068 -0.00092 0.01146 0.00016 0.01201 3.18269 R20 2.75538 0.00113 0.00162 0.00104 0.00266 2.75804 A1 1.93644 -0.00008 0.00490 -0.00329 0.00109 1.93752 A2 2.02956 0.00020 -0.00379 0.00371 0.00251 2.03207 A3 1.94801 -0.00013 -0.00106 -0.00282 -0.00421 1.94380 A4 1.80380 -0.00027 0.00174 -0.00803 -0.00709 1.79672 A5 1.90452 0.00021 0.00085 0.00062 0.00162 1.90613 A6 1.83201 0.00008 -0.00299 0.01001 0.00622 1.83823 A7 2.14508 -0.00036 0.00616 0.00251 0.00972 2.15480 A8 2.05366 0.00031 -0.00461 -0.00260 -0.00807 2.04560 A9 2.08432 0.00005 -0.00144 0.00015 -0.00155 2.08277 A10 2.09924 0.00014 0.00100 0.00576 0.00712 2.10636 A11 2.08965 -0.00016 0.00087 -0.00160 -0.00063 2.08902 A12 2.09405 0.00001 -0.00197 -0.00399 -0.00637 2.08768 A13 1.96562 -0.00033 0.00153 -0.00492 -0.00360 1.96202 A14 1.89884 0.00021 0.00954 0.00401 0.01362 1.91246 A15 1.93988 -0.00014 0.00057 -0.00552 -0.00473 1.93516 A16 1.91176 0.00051 -0.00709 0.00663 -0.00047 1.91129 A17 1.85644 0.00008 -0.00370 0.00166 -0.00205 1.85439 A18 1.88967 -0.00033 -0.00155 -0.00172 -0.00329 1.88638 A19 2.08563 0.00031 -0.00086 0.00146 0.00050 2.08613 A20 2.10396 0.00006 0.00129 0.00044 0.00194 2.10590 A21 2.09359 -0.00038 -0.00043 -0.00190 -0.00244 2.09115 A22 2.10014 0.00013 0.00057 0.00103 0.00169 2.10183 A23 2.08463 0.00033 -0.00035 0.00157 0.00117 2.08581 A24 2.09840 -0.00047 -0.00022 -0.00258 -0.00286 2.09554 A25 2.09501 -0.00003 -0.00067 -0.00007 -0.00083 2.09418 A26 2.10125 -0.00037 0.00019 -0.00186 -0.00162 2.09963 A27 2.08690 0.00040 0.00048 0.00194 0.00246 2.08936 A28 2.09321 -0.00006 -0.00065 0.00006 -0.00062 2.09258 A29 2.10222 -0.00036 0.00023 -0.00194 -0.00170 2.10053 A30 2.08773 0.00042 0.00042 0.00189 0.00233 2.09006 A31 1.67724 0.00065 -0.00250 0.00058 -0.00026 1.67698 A32 1.87644 0.00013 0.00597 0.00061 0.00649 1.88294 A33 1.97152 -0.00062 -0.01439 -0.00283 -0.01728 1.95424 A34 2.13706 -0.00012 -0.00955 -0.00636 -0.01237 2.12468 D1 -1.68461 -0.00022 -0.04473 -0.04972 -0.09474 -1.77935 D2 1.44055 -0.00001 -0.03784 -0.04555 -0.08372 1.35683 D3 0.36966 -0.00050 -0.04138 -0.06019 -0.10149 0.26817 D4 -2.78836 -0.00029 -0.03449 -0.05602 -0.09047 -2.87883 D5 2.47041 -0.00034 -0.04880 -0.04623 -0.09464 2.37577 D6 -0.68761 -0.00013 -0.04191 -0.04206 -0.08362 -0.77123 D7 0.21581 0.00004 0.04868 0.06741 0.11607 0.33188 D8 2.34176 -0.00014 0.05397 0.05960 0.11374 2.45550 D9 -1.94607 0.00001 0.05408 0.06088 0.11502 -1.83105 D10 -0.04840 0.00026 0.00174 0.01676 0.01841 -0.02999 D11 3.11684 0.00025 0.00330 0.00844 0.01175 3.12858 D12 3.10990 0.00004 -0.00525 0.01254 0.00722 3.11712 D13 -0.00805 0.00003 -0.00369 0.00422 0.00056 -0.00749 D14 0.03140 -0.00017 -0.00313 -0.00779 -0.01086 0.02054 D15 -3.11268 -0.00019 -0.00420 -0.00667 -0.01082 -3.12350 D16 -3.12603 0.00003 0.00357 -0.00374 -0.00020 -3.12623 D17 0.01307 0.00001 0.00250 -0.00262 -0.00016 0.01292 D18 -2.84090 -0.00007 0.02322 0.00763 0.03095 -2.80996 D19 -0.71799 0.00050 0.02191 0.01560 0.03753 -0.68046 D20 1.36113 0.00015 0.02643 0.01268 0.03921 1.40034 D21 0.27699 -0.00006 0.02165 0.01601 0.03768 0.31467 D22 2.39990 0.00051 0.02034 0.02398 0.04427 2.44417 D23 -1.80416 0.00016 0.02485 0.02105 0.04594 -1.75822 D24 -0.00237 -0.00005 0.00272 -0.00340 -0.00069 -0.00306 D25 3.13496 -0.00003 -0.00043 0.00226 0.00182 3.13679 D26 -3.12039 -0.00006 0.00439 -0.01183 -0.00746 -3.12785 D27 0.01694 -0.00004 0.00125 -0.00617 -0.00495 0.01200 D28 1.04360 -0.00033 -0.01503 -0.00801 -0.02240 1.02120 D29 -0.98846 0.00005 -0.00016 -0.00535 -0.00533 -0.99379 D30 -3.08415 -0.00027 -0.01135 -0.00725 -0.01825 -3.10241 D31 1.16697 0.00010 0.00352 -0.00459 -0.00118 1.16578 D32 -1.06665 -0.00009 -0.02043 -0.00267 -0.02274 -1.08939 D33 -3.09872 0.00029 -0.00557 -0.00001 -0.00567 -3.10439 D34 -0.00758 -0.00004 -0.00028 0.00014 -0.00012 -0.00770 D35 3.14113 -0.00003 0.00062 -0.00201 -0.00138 3.13975 D36 3.13151 -0.00006 -0.00136 0.00127 -0.00007 3.13144 D37 -0.00297 -0.00005 -0.00047 -0.00088 -0.00133 -0.00430 D38 0.00795 0.00002 -0.00048 0.00091 0.00042 0.00837 D39 -3.14053 0.00003 -0.00131 0.00356 0.00225 -3.13828 D40 -3.12935 0.00000 0.00271 -0.00480 -0.00211 -3.13147 D41 0.00535 0.00000 0.00188 -0.00215 -0.00028 0.00507 D42 -0.00298 0.00003 -0.00074 0.00071 -0.00002 -0.00300 D43 3.13155 0.00001 -0.00163 0.00284 0.00122 3.13277 D44 -3.13774 0.00002 0.00008 -0.00190 -0.00182 -3.13957 D45 -0.00321 0.00000 -0.00081 0.00022 -0.00058 -0.00379 D46 -0.83918 0.00033 -0.01958 -0.03585 -0.05628 -0.89546 D47 1.11486 0.00062 -0.01842 -0.03568 -0.05402 1.06083 Item Value Threshold Converged? Maximum Force 0.001643 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.158395 0.001800 NO RMS Displacement 0.042087 0.001200 NO Predicted change in Energy=-7.158644D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.349690 1.033732 -0.286851 2 6 0 -1.376967 -0.059352 -0.366998 3 6 0 -1.184476 -1.343078 0.167286 4 6 0 0.098835 -1.706546 0.826411 5 1 0 -2.739212 1.236047 -1.439759 6 1 0 -0.605910 1.763685 0.511159 7 6 0 -2.592005 0.244883 -1.011137 8 6 0 -2.208930 -2.304085 0.060644 9 1 0 0.242460 -2.798661 0.894425 10 6 0 -3.409223 -1.987443 -0.566720 11 6 0 -3.601595 -0.706984 -1.107179 12 1 0 -2.054738 -3.300065 0.472059 13 1 0 -4.200820 -2.730847 -0.645271 14 1 0 -4.539146 -0.465958 -1.604502 15 16 0 1.494609 -0.962517 -0.096082 16 8 0 0.980650 0.633794 0.059459 17 8 0 1.418337 -1.428605 -1.477048 18 1 0 -0.252295 1.570563 -1.256638 19 1 0 0.130913 -1.324719 1.864736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502183 0.000000 3 C 2.559752 1.403733 0.000000 4 C 2.991596 2.513059 1.487764 0.000000 5 H 2.660816 2.164391 3.413457 4.674280 0.000000 6 H 1.111441 2.165445 3.178831 3.555074 2.938616 7 C 2.484924 1.408471 2.427229 3.798063 1.089859 8 C 3.836476 2.431844 1.408692 2.503844 3.881359 9 H 4.053799 3.423090 2.164162 1.103617 5.533322 10 C 4.308894 2.808467 2.429706 3.784995 3.406172 11 C 3.778613 2.432337 2.805591 4.293143 2.151671 12 H 4.718572 3.415496 2.163340 2.702359 4.969896 13 H 5.397380 3.897238 3.418257 4.658548 4.301600 14 H 4.640777 3.419959 3.893890 5.381381 2.482685 15 S 2.724489 3.022425 2.718765 1.831054 4.956248 16 O 1.431672 2.494128 2.933840 2.615913 4.055581 17 O 3.256623 3.304662 3.079900 2.669131 4.938317 18 H 1.112726 2.170937 3.374289 3.898952 2.515987 19 H 3.228405 2.975818 2.147539 1.106770 5.070980 6 7 8 9 10 6 H 0.000000 7 C 2.927237 0.000000 8 C 4.395383 2.791541 0.000000 9 H 4.656353 4.574770 2.636117 0.000000 10 C 4.805346 2.418395 1.390881 4.015944 0.000000 11 C 4.206823 1.390880 2.419516 4.812306 1.403096 12 H 5.267086 3.880101 1.088583 2.388915 2.153292 13 H 5.870394 3.402516 2.155937 4.702977 1.088781 14 H 4.991761 2.156093 3.403135 5.877916 2.160702 15 S 3.494724 4.358389 3.942153 2.433189 5.031853 16 O 1.999464 3.749838 4.336421 3.608856 5.151113 17 O 4.270979 4.370410 4.035843 2.980541 4.944323 18 H 1.813131 2.700360 4.536138 4.895097 4.806411 19 H 3.451568 4.260115 3.112679 1.768178 4.345543 11 12 13 14 15 11 C 0.000000 12 H 3.407466 0.000000 13 H 2.160660 2.485579 0.000000 14 H 1.088313 4.303086 2.482803 0.000000 15 S 5.201818 4.287747 5.988865 6.239239 0.000000 16 O 4.914844 4.985886 6.218125 5.869102 1.684207 17 O 5.085003 4.400412 5.827745 6.036103 1.459494 18 H 4.053069 5.473592 5.870839 4.758731 3.288625 19 H 4.810976 3.258621 5.200119 5.880692 2.415712 16 17 18 19 16 O 0.000000 17 O 2.608814 0.000000 18 H 2.032191 3.440146 0.000000 19 H 2.795863 3.582705 4.274632 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515976 1.734022 0.351648 2 6 0 -0.628105 0.775479 0.181867 3 6 0 -0.524264 -0.603796 0.421204 4 6 0 0.772046 -1.207725 0.831439 5 1 0 -1.942327 2.380882 -0.434648 6 1 0 0.424821 2.298558 1.304691 7 6 0 -1.861900 1.312670 -0.234028 8 6 0 -1.653740 -1.428395 0.251697 9 1 0 0.800846 -2.297845 0.661792 10 6 0 -2.869871 -0.883939 -0.147230 11 6 0 -2.974587 0.493447 -0.393237 12 1 0 -1.568701 -2.498270 0.433767 13 1 0 -3.742315 -1.522731 -0.274631 14 1 0 -3.925951 0.914123 -0.713182 15 16 0 2.139210 -0.409392 -0.088498 16 8 0 1.822690 1.156509 0.444724 17 8 0 1.870911 -0.565276 -1.514625 18 1 0 0.571885 2.452880 -0.495865 19 1 0 0.952246 -1.057777 1.913096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0182090 0.7731226 0.6491152 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 344.1796605876 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008794 0.002238 -0.000126 Ang= -1.04 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) = -0.774686326979E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-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 0.001479500 0.000072940 -0.000786144 2 6 -0.001827175 0.000679258 -0.000638920 3 6 0.000914937 -0.001065847 0.000206102 4 6 0.000002813 0.000163208 -0.000931481 5 1 -0.000261907 -0.000104005 -0.000041288 6 1 -0.000048840 -0.000012485 0.000098060 7 6 0.001931946 0.001017722 0.000716279 8 6 0.001604086 0.000330208 0.000930942 9 1 -0.000223020 -0.000555730 -0.000037927 10 6 -0.001375559 0.001219583 -0.000980992 11 6 -0.001020407 -0.001995239 0.000292865 12 1 -0.000224519 -0.000108422 -0.000171417 13 1 0.000124037 -0.000243165 0.000060187 14 1 0.000039381 0.000277368 -0.000065261 15 16 -0.001191000 0.002721580 0.001192737 16 8 0.000223371 -0.001814799 -0.000282106 17 8 0.000019558 -0.000171214 -0.000362638 18 1 -0.000121405 -0.000656973 0.000541923 19 1 -0.000045798 0.000246011 0.000259080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002721580 RMS 0.000874773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002330860 RMS 0.000402914 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.59D-04 DEPred=-7.16D-06 R= 2.23D+01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.6653D+00 9.9124D-01 Trust test= 2.23D+01 RLast= 3.30D-01 DXMaxT set to 1.58D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01090 0.01482 0.01580 0.01802 Eigenvalues --- 0.01829 0.01987 0.02007 0.02065 0.02224 Eigenvalues --- 0.02367 0.04635 0.05204 0.06517 0.07128 Eigenvalues --- 0.07703 0.09748 0.11051 0.11422 0.12715 Eigenvalues --- 0.14028 0.16000 0.16002 0.16009 0.16250 Eigenvalues --- 0.19424 0.21150 0.21846 0.22000 0.22933 Eigenvalues --- 0.24495 0.24816 0.30204 0.34778 0.34811 Eigenvalues --- 0.34872 0.35079 0.35441 0.35594 0.35749 Eigenvalues --- 0.36229 0.36579 0.37733 0.40270 0.45397 Eigenvalues --- 0.48510 0.51629 0.52674 0.60891 0.70509 Eigenvalues --- 1.08619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.58159447D-05. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.11985387 RMS(Int)= 0.24390265 Iteration 2 RMS(Cart)= 0.09999173 RMS(Int)= 0.17412954 Iteration 3 RMS(Cart)= 0.07638326 RMS(Int)= 0.11062064 Iteration 4 RMS(Cart)= 0.07207872 RMS(Int)= 0.05802203 Iteration 5 RMS(Cart)= 0.04391119 RMS(Int)= 0.03728381 Iteration 6 RMS(Cart)= 0.00910662 RMS(Int)= 0.03670218 Iteration 7 RMS(Cart)= 0.00039999 RMS(Int)= 0.03670122 Iteration 8 RMS(Cart)= 0.00002200 RMS(Int)= 0.03670122 Iteration 9 RMS(Cart)= 0.00000190 RMS(Int)= 0.03670122 Iteration 10 RMS(Cart)= 0.00000011 RMS(Int)= 0.03670122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83871 0.00031 0.00000 0.01522 -0.01761 2.82111 R2 2.10032 0.00007 0.00000 0.00761 0.00761 2.10793 R3 2.70547 -0.00063 0.00000 -0.02544 -0.06108 2.64439 R4 2.10275 -0.00080 0.00000 -0.00187 -0.00187 2.10088 R5 2.65267 0.00051 0.00000 0.00597 -0.00369 2.64898 R6 2.66162 -0.00078 0.00000 -0.00770 -0.01745 2.64418 R7 2.81147 -0.00069 0.00000 0.00973 0.04852 2.85999 R8 2.66204 -0.00045 0.00000 -0.00777 -0.01255 2.64949 R9 2.08553 0.00052 0.00000 0.00466 0.00466 2.09020 R10 3.46019 -0.00037 0.00000 -0.03708 -0.00900 3.45119 R11 2.09149 0.00033 0.00000 0.01569 0.01569 2.10718 R12 2.05954 -0.00004 0.00000 0.00003 0.00003 2.05957 R13 2.62838 0.00142 0.00000 0.01132 0.01611 2.64450 R14 2.62838 0.00131 0.00000 0.01165 0.02136 2.64974 R15 2.05712 0.00000 0.00000 0.00065 0.00065 2.05778 R16 2.65147 -0.00086 0.00000 -0.01715 -0.00257 2.64889 R17 2.05750 0.00007 0.00000 -0.00125 -0.00125 2.05625 R18 2.05661 0.00006 0.00000 -0.00051 -0.00051 2.05611 R19 3.18269 -0.00233 0.00000 0.04672 0.03614 3.21883 R20 2.75804 0.00040 0.00000 0.01745 0.01745 2.77550 A1 1.93752 -0.00013 0.00000 0.00902 0.07167 2.00919 A2 2.03207 0.00038 0.00000 -0.01039 -0.18437 1.84770 A3 1.94380 -0.00028 0.00000 -0.03820 -0.02364 1.92016 A4 1.79672 -0.00021 0.00000 -0.06416 0.00660 1.80331 A5 1.90613 0.00020 0.00000 0.01105 0.00231 1.90844 A6 1.83823 0.00007 0.00000 0.09619 0.13527 1.97350 A7 2.15480 -0.00063 0.00000 0.06284 -0.05663 2.09817 A8 2.04560 0.00037 0.00000 -0.05893 0.02871 2.07430 A9 2.08277 0.00026 0.00000 -0.00349 0.02487 2.10764 A10 2.10636 0.00000 0.00000 0.05547 0.00359 2.10995 A11 2.08902 -0.00017 0.00000 -0.00896 -0.01135 2.07767 A12 2.08768 0.00017 0.00000 -0.04573 0.00704 2.09472 A13 1.96202 -0.00021 0.00000 -0.02476 -0.01071 1.95131 A14 1.91246 0.00009 0.00000 0.09338 0.06583 1.97829 A15 1.93516 -0.00011 0.00000 -0.04554 -0.04682 1.88834 A16 1.91129 0.00039 0.00000 0.01421 0.02343 1.93472 A17 1.85439 0.00010 0.00000 -0.00870 -0.01232 1.84207 A18 1.88638 -0.00026 0.00000 -0.03256 -0.02544 1.86094 A19 2.08613 0.00030 0.00000 0.00543 0.01669 2.10282 A20 2.10590 -0.00002 0.00000 0.01021 -0.01229 2.09361 A21 2.09115 -0.00028 0.00000 -0.01565 -0.00441 2.08674 A22 2.10183 0.00010 0.00000 0.01320 0.00041 2.10224 A23 2.08581 0.00024 0.00000 0.00575 0.01215 2.09796 A24 2.09554 -0.00035 0.00000 -0.01893 -0.01258 2.08296 A25 2.09418 -0.00007 0.00000 -0.00580 0.00130 2.09549 A26 2.09963 -0.00023 0.00000 -0.00890 -0.01245 2.08717 A27 2.08936 0.00030 0.00000 0.01472 0.01116 2.10052 A28 2.09258 -0.00011 0.00000 -0.00511 -0.00292 2.08966 A29 2.10053 -0.00024 0.00000 -0.00969 -0.01078 2.08974 A30 2.09006 0.00034 0.00000 0.01481 0.01372 2.10378 A31 1.67698 0.00046 0.00000 -0.05854 -0.14359 1.53339 A32 1.88294 -0.00015 0.00000 0.03721 0.00345 1.88639 A33 1.95424 -0.00008 0.00000 -0.07708 -0.06603 1.88822 A34 2.12468 0.00006 0.00000 -0.13625 -0.29843 1.82626 D1 -1.77935 -0.00017 0.00000 -0.87888 -0.85285 -2.63220 D2 1.35683 -0.00008 0.00000 -0.78670 -0.76398 0.59285 D3 0.26817 -0.00029 0.00000 -0.96339 -0.92044 -0.65227 D4 -2.87883 -0.00019 0.00000 -0.87122 -0.83158 2.57278 D5 2.37577 -0.00014 0.00000 -0.87274 -0.89018 1.48559 D6 -0.77123 -0.00004 0.00000 -0.78056 -0.80132 -1.57255 D7 0.33188 0.00007 0.00000 1.19380 1.11707 1.44895 D8 2.45550 -0.00003 0.00000 1.15257 1.11204 -2.71565 D9 -1.83105 0.00013 0.00000 1.17500 1.17650 -0.65455 D10 -0.02999 0.00025 0.00000 0.15535 0.16589 0.13590 D11 3.12858 0.00017 0.00000 0.10268 0.10477 -3.04983 D12 3.11712 0.00016 0.00000 0.06146 0.07531 -3.09076 D13 -0.00749 0.00007 0.00000 0.00880 0.01418 0.00669 D14 0.02054 -0.00010 0.00000 -0.09310 -0.09523 -0.07469 D15 -3.12350 -0.00013 0.00000 -0.09324 -0.09853 3.06115 D16 -3.12623 -0.00001 0.00000 -0.00467 -0.00613 -3.13235 D17 0.01292 -0.00005 0.00000 -0.00481 -0.00943 0.00349 D18 -2.80996 -0.00004 0.00000 0.26181 0.25881 -2.55115 D19 -0.68046 0.00038 0.00000 0.32937 0.33143 -0.34903 D20 1.40034 0.00005 0.00000 0.32019 0.31057 1.71092 D21 0.31467 0.00004 0.00000 0.31479 0.32035 0.63502 D22 2.44417 0.00046 0.00000 0.38234 0.39297 2.83714 D23 -1.75822 0.00013 0.00000 0.37317 0.37211 -1.38611 D24 -0.00306 -0.00004 0.00000 -0.00500 -0.00750 -0.01057 D25 3.13679 -0.00006 0.00000 0.00149 0.00212 3.13890 D26 -3.12785 -0.00012 0.00000 -0.05808 -0.06805 3.08728 D27 0.01200 -0.00014 0.00000 -0.05160 -0.05843 -0.04644 D28 1.02120 -0.00011 0.00000 -0.12468 -0.15399 0.86721 D29 -0.99379 -0.00017 0.00000 -0.02724 -0.03166 -1.02546 D30 -3.10241 -0.00005 0.00000 -0.08428 -0.10267 3.07811 D31 1.16578 -0.00011 0.00000 0.01316 0.01966 1.18544 D32 -1.08939 0.00013 0.00000 -0.10487 -0.11917 -1.20857 D33 -3.10439 0.00007 0.00000 -0.00743 0.00315 -3.10124 D34 -0.00770 -0.00002 0.00000 -0.00299 -0.00212 -0.00982 D35 3.13975 0.00002 0.00000 -0.00564 -0.00392 3.13583 D36 3.13144 -0.00005 0.00000 -0.00310 -0.00537 3.12607 D37 -0.00430 -0.00001 0.00000 -0.00575 -0.00716 -0.01146 D38 0.00837 -0.00003 0.00000 -0.00285 -0.00406 0.00431 D39 -3.13828 -0.00003 0.00000 0.00309 0.00403 -3.13425 D40 -3.13147 -0.00001 0.00000 -0.00939 -0.01363 3.13809 D41 0.00507 -0.00001 0.00000 -0.00346 -0.00553 -0.00047 D42 -0.00300 0.00006 0.00000 0.00685 0.00896 0.00596 D43 3.13277 0.00002 0.00000 0.00940 0.01069 -3.13972 D44 -3.13957 0.00006 0.00000 0.00102 0.00088 -3.13869 D45 -0.00379 0.00002 0.00000 0.00357 0.00260 -0.00119 D46 -0.89546 0.00011 0.00000 -0.66379 -0.57358 -1.46904 D47 1.06083 0.00014 0.00000 -0.67184 -0.63900 0.42183 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 1.656449 0.001800 NO RMS Displacement 0.373054 0.001200 NO Predicted change in Energy=-1.080884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268693 0.881371 -0.473080 2 6 0 -1.398153 -0.092268 -0.402406 3 6 0 -1.181318 -1.390487 0.079876 4 6 0 0.144646 -1.778471 0.697768 5 1 0 -2.805487 1.288865 -1.299501 6 1 0 -0.559723 1.952808 -0.365396 7 6 0 -2.644367 0.280809 -0.917804 8 6 0 -2.231214 -2.318490 0.032148 9 1 0 0.404319 -2.832368 0.484950 10 6 0 -3.483556 -1.948951 -0.478929 11 6 0 -3.692354 -0.645968 -0.951686 12 1 0 -2.082880 -3.332858 0.399331 13 1 0 -4.290523 -2.678495 -0.503014 14 1 0 -4.661487 -0.350417 -1.348262 15 16 0 1.514363 -0.664429 0.230723 16 8 0 0.512860 0.643769 0.663099 17 8 0 1.638179 -0.682851 -1.232661 18 1 0 0.291756 0.745720 -1.423582 19 1 0 0.044432 -1.713445 1.806420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492865 0.000000 3 C 2.509977 1.401780 0.000000 4 C 2.935386 2.536512 1.513440 0.000000 5 H 2.698953 2.166309 3.423381 4.701161 0.000000 6 H 1.115469 2.210581 3.429617 3.943209 2.521275 7 C 2.490438 1.399240 2.434976 3.824827 1.089876 8 C 3.787592 2.416381 1.402052 2.525744 3.887942 9 H 3.893922 3.397714 2.181135 1.106084 5.520117 10 C 4.283235 2.793213 2.434019 3.818053 3.408309 11 C 3.779323 2.423149 2.814912 4.327335 2.156638 12 H 4.670343 3.407794 2.165103 2.732591 4.976798 13 H 5.371095 3.881302 3.415536 4.682163 4.310414 14 H 4.645415 3.407438 3.902935 5.415209 2.476764 15 S 2.462544 3.034958 2.795820 1.826292 4.981771 16 O 1.399351 2.308467 2.710827 2.450312 3.908884 17 O 2.580681 3.202721 3.189524 2.675365 4.861924 18 H 1.111736 2.144951 2.998952 3.300501 3.146954 19 H 3.468031 3.096479 2.141896 1.115070 5.175195 6 7 8 9 10 6 H 0.000000 7 C 2.728824 0.000000 8 C 4.603902 2.798117 0.000000 9 H 4.954834 4.577563 2.723075 0.000000 10 C 4.877030 2.422535 1.402184 4.101837 0.000000 11 C 4.112268 1.399407 2.429030 4.860761 1.401735 12 H 5.553655 3.886991 1.088930 2.538500 2.156022 13 H 5.948679 3.411650 2.157952 4.800135 1.088122 14 H 4.805761 2.156968 3.418343 5.931538 2.167619 15 S 3.392215 4.416744 4.099353 2.448834 5.208915 16 O 1.980358 3.549518 4.086933 3.482391 4.898752 17 O 3.539721 4.400906 4.387170 3.015464 5.329474 18 H 1.817095 3.015423 4.227755 4.056832 4.733562 19 H 4.303858 4.316026 2.948336 1.768557 4.210105 11 12 13 14 15 11 C 0.000000 12 H 3.411016 0.000000 13 H 2.165705 2.473076 0.000000 14 H 1.088045 4.312569 2.504397 0.000000 15 S 5.339319 4.482086 6.188015 6.382235 0.000000 16 O 4.685592 4.756154 5.955648 5.639845 1.703331 17 O 5.338060 4.851001 6.297975 6.309490 1.468729 18 H 4.246482 5.059319 5.793961 5.073639 2.493996 19 H 4.765524 3.021234 5.005661 5.827138 2.396654 16 17 18 19 16 O 0.000000 17 O 2.572969 0.000000 18 H 2.100838 1.972339 0.000000 19 H 2.661403 3.583039 4.067134 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631117 1.511141 0.109098 2 6 0 -0.622847 0.701181 0.095395 3 6 0 -0.559458 -0.698142 0.148898 4 6 0 0.754285 -1.407538 0.396566 5 1 0 -1.890845 2.444001 -0.122907 6 1 0 0.534323 2.526067 0.561676 7 6 0 -1.847789 1.356105 -0.073314 8 6 0 -1.743429 -1.438420 0.022600 9 1 0 0.809707 -2.370375 -0.145001 10 6 0 -2.974384 -0.787431 -0.141975 11 6 0 -3.027909 0.612573 -0.186519 12 1 0 -1.715776 -2.526393 0.058901 13 1 0 -3.885422 -1.375619 -0.231722 14 1 0 -3.979074 1.125732 -0.312199 15 16 0 2.215021 -0.372946 0.034329 16 8 0 1.503485 0.850888 0.981580 17 8 0 2.144603 0.038101 -1.373949 18 1 0 1.034885 1.604887 -0.922473 19 1 0 0.809656 -1.669890 1.478918 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2633371 0.7514250 0.6386743 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7011849320 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996562 -0.081376 0.015371 0.002360 Ang= -9.50 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) = -0.617946680343E-01 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027174478 0.025340377 -0.003306558 2 6 -0.012113605 0.001464931 -0.012842426 3 6 0.010490549 -0.008034534 0.007026080 4 6 -0.007924400 -0.010128716 -0.001164992 5 1 0.000563098 -0.000544783 0.000604496 6 1 -0.002099349 -0.002749696 -0.002609025 7 6 -0.005090420 -0.003467264 -0.000294357 8 6 -0.003534077 -0.000363659 0.000365576 9 1 -0.001192599 0.001478998 -0.001756102 10 6 0.003716981 0.002850046 0.000317191 11 6 0.001764285 -0.002415082 0.001598452 12 1 0.000263939 0.000547229 -0.000353247 13 1 -0.000009081 0.000428852 -0.000437411 14 1 0.000013942 -0.000835162 0.000278226 15 16 0.006182731 -0.023294772 0.015488084 16 8 0.029605061 0.014647554 0.008109361 17 8 0.006565717 -0.001300975 -0.001425791 18 1 -0.000021282 0.006292609 -0.007619747 19 1 -0.000007013 0.000084049 -0.001977809 ------------------------------------------------------------------- Cartesian Forces: Max 0.029605061 RMS 0.008720206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037205099 RMS 0.006912954 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 14 16 15 DE= 1.57D-02 DEPred=-1.08D-02 R=-1.45D+00 Trust test=-1.45D+00 RLast= 3.14D+00 DXMaxT set to 7.92D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53958. Iteration 1 RMS(Cart)= 0.10956711 RMS(Int)= 0.09441493 Iteration 2 RMS(Cart)= 0.07630982 RMS(Int)= 0.03190319 Iteration 3 RMS(Cart)= 0.03762938 RMS(Int)= 0.00929580 Iteration 4 RMS(Cart)= 0.00148732 RMS(Int)= 0.00919994 Iteration 5 RMS(Cart)= 0.00000625 RMS(Int)= 0.00919994 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00919994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82111 0.01637 0.00950 0.00000 0.01644 2.83754 R2 2.10793 -0.00235 -0.00411 0.00000 -0.00411 2.10382 R3 2.64439 0.03721 0.03296 0.00000 0.04098 2.68537 R4 2.10088 0.00574 0.00101 0.00000 0.00101 2.10189 R5 2.64898 0.01701 0.00199 0.00000 0.00488 2.65387 R6 2.64418 0.00158 0.00941 0.00000 0.01168 2.65586 R7 2.85999 -0.00224 -0.02618 0.00000 -0.03406 2.82593 R8 2.64949 -0.00034 0.00677 0.00000 0.00799 2.65748 R9 2.09020 -0.00135 -0.00252 0.00000 -0.00252 2.08768 R10 3.45119 0.00431 0.00485 0.00000 -0.00044 3.45075 R11 2.10718 -0.00196 -0.00846 0.00000 -0.00846 2.09871 R12 2.05957 -0.00080 -0.00002 0.00000 -0.00002 2.05955 R13 2.64450 -0.00153 -0.00869 0.00000 -0.00992 2.63457 R14 2.64974 -0.00426 -0.01153 0.00000 -0.01382 2.63593 R15 2.05778 -0.00059 -0.00035 0.00000 -0.00035 2.05743 R16 2.64889 -0.00416 0.00139 0.00000 -0.00215 2.64675 R17 2.05625 -0.00027 0.00067 0.00000 0.00067 2.05693 R18 2.05611 -0.00034 0.00027 0.00000 0.00027 2.05638 R19 3.21883 0.02334 -0.01950 0.00000 -0.01919 3.19964 R20 2.77550 0.00199 -0.00942 0.00000 -0.00942 2.76608 A1 2.00919 0.00503 -0.03867 0.00000 -0.05069 1.95850 A2 1.84770 -0.00500 0.09948 0.00000 0.14623 1.99393 A3 1.92016 -0.00425 0.01276 0.00000 0.00308 1.92324 A4 1.80331 0.00839 -0.00356 0.00000 -0.02081 1.78250 A5 1.90844 -0.00328 -0.00124 0.00000 0.00243 1.91086 A6 1.97350 -0.00009 -0.07299 0.00000 -0.08474 1.88876 A7 2.09817 -0.00110 0.03056 0.00000 0.05961 2.15779 A8 2.07430 0.00492 -0.01549 0.00000 -0.03710 2.03721 A9 2.10764 -0.00372 -0.01342 0.00000 -0.01997 2.08767 A10 2.10995 0.01132 -0.00194 0.00000 0.01205 2.12200 A11 2.07767 -0.00267 0.00612 0.00000 0.00622 2.08389 A12 2.09472 -0.00881 -0.00380 0.00000 -0.01746 2.07726 A13 1.95131 0.00130 0.00578 0.00000 0.00243 1.95374 A14 1.97829 0.00716 -0.03552 0.00000 -0.02869 1.94959 A15 1.88834 -0.00681 0.02526 0.00000 0.02547 1.91381 A16 1.93472 -0.00320 -0.01264 0.00000 -0.01631 1.91841 A17 1.84207 0.00155 0.00665 0.00000 0.00744 1.84952 A18 1.86094 -0.00066 0.01372 0.00000 0.01348 1.87442 A19 2.10282 -0.00087 -0.00901 0.00000 -0.01169 2.09113 A20 2.09361 0.00063 0.00663 0.00000 0.01199 2.10560 A21 2.08674 0.00024 0.00238 0.00000 -0.00029 2.08645 A22 2.10224 0.00137 -0.00022 0.00000 0.00305 2.10529 A23 2.09796 -0.00097 -0.00656 0.00000 -0.00819 2.08977 A24 2.08296 -0.00040 0.00679 0.00000 0.00516 2.08812 A25 2.09549 0.00254 -0.00070 0.00000 -0.00231 2.09318 A26 2.08717 -0.00078 0.00672 0.00000 0.00753 2.09470 A27 2.10052 -0.00176 -0.00602 0.00000 -0.00521 2.09531 A28 2.08966 0.00184 0.00158 0.00000 0.00105 2.09070 A29 2.08974 -0.00009 0.00582 0.00000 0.00609 2.09583 A30 2.10378 -0.00175 -0.00740 0.00000 -0.00713 2.09665 A31 1.53339 0.00178 0.07748 0.00000 0.09903 1.63243 A32 1.88639 -0.00154 -0.00186 0.00000 0.00444 1.89083 A33 1.88822 -0.00157 0.03563 0.00000 0.03364 1.92186 A34 1.82626 0.01874 0.16103 0.00000 0.20824 2.03450 D1 -2.63220 0.00089 0.46018 0.00000 0.45369 -2.17851 D2 0.59285 -0.00024 0.41223 0.00000 0.40521 0.99806 D3 -0.65227 0.01051 0.49665 0.00000 0.49219 -0.16008 D4 2.57278 0.00939 0.44870 0.00000 0.44371 3.01649 D5 1.48559 0.00492 0.48032 0.00000 0.48487 1.97045 D6 -1.57255 0.00380 0.43237 0.00000 0.43638 -1.13617 D7 1.44895 -0.01671 -0.60275 0.00000 -0.59471 0.85424 D8 -2.71565 -0.00925 -0.60003 0.00000 -0.59461 2.97292 D9 -0.65455 -0.00811 -0.63482 0.00000 -0.64052 -1.29507 D10 0.13590 0.00434 -0.08951 0.00000 -0.09261 0.04329 D11 -3.04983 0.00002 -0.05653 0.00000 -0.05834 -3.10817 D12 -3.09076 0.00591 -0.04063 0.00000 -0.04347 -3.13423 D13 0.00669 0.00159 -0.00765 0.00000 -0.00920 -0.00251 D14 -0.07469 0.00026 0.05138 0.00000 0.05355 -0.02114 D15 3.06115 -0.00054 0.05316 0.00000 0.05639 3.11755 D16 -3.13235 -0.00100 0.00331 0.00000 0.00312 -3.12924 D17 0.00349 -0.00181 0.00509 0.00000 0.00596 0.00945 D18 -2.55115 -0.00485 -0.13965 0.00000 -0.14007 -2.69122 D19 -0.34903 -0.00231 -0.17883 0.00000 -0.18231 -0.53133 D20 1.71092 -0.00335 -0.16758 0.00000 -0.16641 1.54450 D21 0.63502 -0.00065 -0.17286 0.00000 -0.17481 0.46021 D22 2.83714 0.00188 -0.21204 0.00000 -0.21704 2.62010 D23 -1.38611 0.00085 -0.20079 0.00000 -0.20115 -1.58725 D24 -0.01057 -0.00023 0.00405 0.00000 0.00516 -0.00541 D25 3.13890 0.00048 -0.00114 0.00000 -0.00109 3.13782 D26 3.08728 -0.00399 0.03672 0.00000 0.03929 3.12656 D27 -0.04644 -0.00328 0.03153 0.00000 0.03305 -0.01339 D28 0.86721 -0.00908 0.08309 0.00000 0.09037 0.95758 D29 -1.02546 -0.00790 0.01709 0.00000 0.01873 -1.00672 D30 3.07811 -0.00426 0.05540 0.00000 0.05916 3.13726 D31 1.18544 -0.00308 -0.01061 0.00000 -0.01248 1.17296 D32 -1.20857 -0.00440 0.06430 0.00000 0.06708 -1.14149 D33 -3.10124 -0.00322 -0.00170 0.00000 -0.00456 -3.10579 D34 -0.00982 0.00060 0.00115 0.00000 0.00140 -0.00842 D35 3.13583 0.00066 0.00211 0.00000 0.00175 3.13757 D36 3.12607 -0.00020 0.00290 0.00000 0.00420 3.13027 D37 -0.01146 -0.00014 0.00386 0.00000 0.00455 -0.00692 D38 0.00431 -0.00092 0.00219 0.00000 0.00217 0.00648 D39 -3.13425 -0.00004 -0.00217 0.00000 -0.00261 -3.13686 D40 3.13809 -0.00163 0.00735 0.00000 0.00835 -3.13674 D41 -0.00047 -0.00075 0.00299 0.00000 0.00356 0.00310 D42 0.00596 0.00077 -0.00484 0.00000 -0.00552 0.00044 D43 -3.13972 0.00071 -0.00577 0.00000 -0.00583 3.13763 D44 -3.13869 -0.00012 -0.00047 0.00000 -0.00071 -3.13940 D45 -0.00119 -0.00018 -0.00140 0.00000 -0.00103 -0.00221 D46 -1.46904 0.01329 0.30949 0.00000 0.29207 -1.17697 D47 0.42183 0.01215 0.34479 0.00000 0.33841 0.76024 Item Value Threshold Converged? Maximum Force 0.037205 0.000450 NO RMS Force 0.006913 0.000300 NO Maximum Displacement 0.932430 0.001800 NO RMS Displacement 0.210829 0.001200 NO Predicted change in Energy=-1.704066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.324764 0.993535 -0.377665 2 6 0 -1.380545 -0.074181 -0.377206 3 6 0 -1.178707 -1.367418 0.131754 4 6 0 0.113296 -1.764422 0.771594 5 1 0 -2.770832 1.256235 -1.368755 6 1 0 -0.667262 1.924341 0.128025 7 6 0 -2.614669 0.257108 -0.962346 8 6 0 -2.217980 -2.311292 0.050313 9 1 0 0.291514 -2.852443 0.701409 10 6 0 -3.443102 -1.971485 -0.523513 11 6 0 -3.642904 -0.681809 -1.031931 12 1 0 -2.066249 -3.316535 0.439961 13 1 0 -4.242248 -2.708533 -0.577447 14 1 0 -4.596115 -0.414352 -1.483608 15 16 0 1.527343 -0.855196 0.058660 16 8 0 0.840746 0.661976 0.364635 17 8 0 1.560373 -1.111455 -1.382100 18 1 0 -0.017587 1.229301 -1.420355 19 1 0 0.080489 -1.529532 1.856566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501563 0.000000 3 C 2.561801 1.404365 0.000000 4 C 3.019770 2.531445 1.495418 0.000000 5 H 2.652267 2.164734 3.416130 4.692936 0.000000 6 H 1.113296 2.181312 3.331256 3.824973 2.666781 7 C 2.475448 1.405419 2.428606 3.812468 1.089867 8 C 3.832664 2.426671 1.406278 2.500831 3.879001 9 H 4.041750 3.417299 2.165954 1.104753 5.526733 10 C 4.305420 2.806298 2.433466 3.790532 3.403609 11 C 3.774241 2.432312 2.810069 4.305088 2.151737 12 H 4.719956 3.413329 2.163742 2.696192 4.967707 13 H 5.393691 3.894772 3.418602 4.656395 4.302397 14 H 4.631382 3.417562 3.898257 5.393252 2.477037 15 S 2.653014 3.042331 2.755071 1.826060 4.996995 16 O 1.421039 2.454870 2.872431 2.565581 4.049849 17 O 2.998935 3.276393 3.140036 2.675593 4.936139 18 H 1.112271 2.155199 3.240400 3.712700 2.753860 19 H 3.394390 3.040132 2.141688 1.110591 5.127691 6 7 8 9 10 6 H 0.000000 7 C 2.785852 0.000000 8 C 4.511247 2.789178 0.000000 9 H 4.905679 4.569824 2.648458 0.000000 10 C 4.827758 2.417747 1.394872 4.027887 0.000000 11 C 4.122130 1.394156 2.420099 4.816198 1.400598 12 H 5.433346 3.877905 1.088743 2.417186 2.152478 13 H 5.894212 3.404730 2.156280 4.712874 1.088478 14 H 4.847962 2.156085 3.406879 5.882815 2.162380 15 S 3.542164 4.408620 4.018423 2.435035 5.127411 16 O 1.980817 3.723531 4.277256 3.572984 5.106395 17 O 4.056956 4.413630 4.215135 2.997007 5.148940 18 H 1.817316 2.810653 4.420452 4.610647 4.773207 19 H 3.933983 4.289780 3.025996 1.768901 4.275018 11 12 13 14 15 11 C 0.000000 12 H 3.405009 0.000000 13 H 2.161801 2.477853 0.000000 14 H 1.088190 4.303836 2.491910 0.000000 15 S 5.286861 4.372355 6.093248 6.330061 0.000000 16 O 4.884595 4.927965 6.171278 5.842426 1.693176 17 O 5.232714 4.618947 6.071946 6.196660 1.463746 18 H 4.116568 5.321881 5.836505 4.865030 2.986540 19 H 4.788079 3.131873 5.099070 5.854145 2.404284 16 17 18 19 16 O 0.000000 17 O 2.591140 0.000000 18 H 2.060287 2.823218 0.000000 19 H 2.757998 3.585220 4.284739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545996 1.667261 0.245401 2 6 0 -0.632224 0.741706 0.146218 3 6 0 -0.542597 -0.651039 0.302652 4 6 0 0.751988 -1.319614 0.639302 5 1 0 -1.943021 2.406975 -0.295097 6 1 0 0.387626 2.470899 0.999398 7 6 0 -1.872035 1.327649 -0.161585 8 6 0 -1.697923 -1.438431 0.151473 9 1 0 0.778306 -2.367555 0.290580 10 6 0 -2.926460 -0.847989 -0.144742 11 6 0 -3.014482 0.540991 -0.301783 12 1 0 -1.634024 -2.519025 0.268069 13 1 0 -3.815305 -1.466471 -0.255282 14 1 0 -3.970552 1.004644 -0.536541 15 16 0 2.180476 -0.403560 -0.035059 16 8 0 1.736287 1.048459 0.714062 17 8 0 2.013922 -0.293380 -1.485118 18 1 0 0.759075 2.125104 -0.745620 19 1 0 0.875035 -1.361438 1.742263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1107383 0.7559853 0.6372785 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 344.4031425168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 -0.035159 0.006914 0.000393 Ang= -4.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998954 0.044797 -0.008990 -0.002034 Ang= 5.24 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) = -0.773617862022E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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 -0.001800960 0.003547132 -0.000554536 2 6 -0.003408264 0.000157240 -0.001109957 3 6 0.003928048 -0.001638125 0.001451198 4 6 -0.002364751 -0.001361766 -0.000746978 5 1 0.000028518 -0.000108452 0.000151004 6 1 -0.000357761 -0.000770712 -0.000665186 7 6 -0.000835762 -0.000468882 0.000151782 8 6 -0.000739431 -0.000211127 0.000434700 9 1 -0.000219121 0.000000207 -0.000755351 10 6 0.000551255 0.000684152 0.000036598 11 6 0.000003586 -0.000809310 0.000241008 12 1 0.000019724 0.000050821 -0.000144888 13 1 -0.000008701 -0.000024533 -0.000138933 14 1 -0.000035217 -0.000115865 0.000024384 15 16 -0.002061210 -0.002329899 0.002011934 16 8 0.006212376 0.002410423 -0.000257301 17 8 0.000759129 0.000366796 0.000390944 18 1 0.000336811 0.000595225 -0.000034256 19 1 -0.000008273 0.000026677 -0.000486165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006212376 RMS 0.001463472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004991872 RMS 0.000967155 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 17 15 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.42734. Iteration 1 RMS(Cart)= 0.07019947 RMS(Int)= 0.00555600 Iteration 2 RMS(Cart)= 0.00641547 RMS(Int)= 0.00169420 Iteration 3 RMS(Cart)= 0.00003861 RMS(Int)= 0.00169376 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83754 0.00439 0.00050 0.00000 0.00186 2.83941 R2 2.10382 -0.00084 -0.00150 0.00000 -0.00150 2.10233 R3 2.68537 0.00499 0.00859 0.00000 0.01003 2.69540 R4 2.10189 0.00025 0.00037 0.00000 0.00037 2.10225 R5 2.65387 0.00259 -0.00051 0.00000 0.00011 2.65398 R6 2.65586 0.00054 0.00247 0.00000 0.00288 2.65874 R7 2.82593 -0.00280 -0.00618 0.00000 -0.00761 2.81832 R8 2.65748 0.00022 0.00195 0.00000 0.00217 2.65965 R9 2.08768 0.00001 -0.00092 0.00000 -0.00092 2.08676 R10 3.45075 -0.00004 0.00403 0.00000 0.00285 3.45360 R11 2.09871 -0.00047 -0.00309 0.00000 -0.00309 2.09563 R12 2.05955 -0.00016 -0.00001 0.00000 -0.00001 2.05954 R13 2.63457 0.00019 -0.00265 0.00000 -0.00287 2.63171 R14 2.63593 -0.00067 -0.00322 0.00000 -0.00364 2.63228 R15 2.05743 -0.00010 -0.00013 0.00000 -0.00013 2.05730 R16 2.64675 -0.00084 0.00202 0.00000 0.00137 2.64812 R17 2.05693 0.00003 0.00025 0.00000 0.00025 2.05717 R18 2.05638 -0.00001 0.00010 0.00000 0.00010 2.05648 R19 3.19964 0.00185 -0.00724 0.00000 -0.00711 3.19253 R20 2.76608 -0.00043 -0.00343 0.00000 -0.00343 2.76264 A1 1.95850 0.00022 -0.00896 0.00000 -0.01126 1.94724 A2 1.99393 -0.00091 0.01630 0.00000 0.02516 2.01909 A3 1.92324 0.00018 0.00879 0.00000 0.00701 1.93026 A4 1.78250 0.00055 0.00607 0.00000 0.00332 1.78582 A5 1.91086 -0.00027 -0.00202 0.00000 -0.00148 1.90939 A6 1.88876 0.00026 -0.02159 0.00000 -0.02441 1.86435 A7 2.15779 -0.00062 -0.00128 0.00000 0.00415 2.16194 A8 2.03721 0.00150 0.00359 0.00000 -0.00044 2.03676 A9 2.08767 -0.00089 -0.00209 0.00000 -0.00331 2.08436 A10 2.12200 0.00171 -0.00668 0.00000 -0.00413 2.11787 A11 2.08389 -0.00021 0.00219 0.00000 0.00222 2.08610 A12 2.07726 -0.00150 0.00445 0.00000 0.00195 2.07921 A13 1.95374 -0.00024 0.00354 0.00000 0.00306 1.95680 A14 1.94959 0.00020 -0.01587 0.00000 -0.01474 1.93485 A15 1.91381 -0.00019 0.00912 0.00000 0.00911 1.92292 A16 1.91841 0.00024 -0.00304 0.00000 -0.00376 1.91465 A17 1.84952 0.00033 0.00208 0.00000 0.00224 1.85175 A18 1.87442 -0.00035 0.00511 0.00000 0.00516 1.87958 A19 2.09113 -0.00015 -0.00214 0.00000 -0.00263 2.08850 A20 2.10560 0.00022 0.00013 0.00000 0.00112 2.10671 A21 2.08645 -0.00007 0.00201 0.00000 0.00152 2.08797 A22 2.10529 0.00022 -0.00148 0.00000 -0.00089 2.10440 A23 2.08977 -0.00010 -0.00169 0.00000 -0.00199 2.08778 A24 2.08812 -0.00012 0.00317 0.00000 0.00288 2.09100 A25 2.09318 0.00038 0.00043 0.00000 0.00014 2.09332 A26 2.09470 -0.00014 0.00211 0.00000 0.00225 2.09695 A27 2.09531 -0.00024 -0.00254 0.00000 -0.00239 2.09291 A28 2.09070 0.00028 0.00080 0.00000 0.00071 2.09142 A29 2.09583 -0.00002 0.00201 0.00000 0.00205 2.09788 A30 2.09665 -0.00027 -0.00281 0.00000 -0.00277 2.09388 A31 1.63243 0.00190 0.01904 0.00000 0.02329 1.65571 A32 1.89083 0.00002 -0.00337 0.00000 -0.00269 1.88813 A33 1.92186 -0.00065 0.01384 0.00000 0.01318 1.93503 A34 2.03450 -0.00078 0.03854 0.00000 0.04716 2.08166 D1 -2.17851 -0.00059 0.17057 0.00000 0.16979 -2.00872 D2 0.99806 -0.00033 0.15332 0.00000 0.15222 1.15029 D3 -0.16008 -0.00034 0.18301 0.00000 0.18301 0.02293 D4 3.01649 -0.00008 0.16575 0.00000 0.16544 -3.10125 D5 1.97045 -0.00053 0.17321 0.00000 0.17450 2.14495 D6 -1.13617 -0.00026 0.15595 0.00000 0.15694 -0.97923 D7 0.85424 -0.00150 -0.22322 0.00000 -0.22186 0.63237 D8 2.97292 -0.00135 -0.22112 0.00000 -0.21988 2.75304 D9 -1.29507 -0.00129 -0.22904 0.00000 -0.22951 -1.52458 D10 0.04329 0.00031 -0.03132 0.00000 -0.03187 0.01143 D11 -3.10817 0.00027 -0.01984 0.00000 -0.02034 -3.12851 D12 -3.13423 0.00008 -0.01360 0.00000 -0.01379 3.13516 D13 -0.00251 0.00005 -0.00213 0.00000 -0.00226 -0.00478 D14 -0.02114 -0.00024 0.01781 0.00000 0.01812 -0.00302 D15 3.11755 -0.00029 0.01801 0.00000 0.01841 3.13595 D16 -3.12924 0.00001 0.00129 0.00000 0.00122 -3.12802 D17 0.00945 -0.00004 0.00148 0.00000 0.00151 0.01096 D18 -2.69122 0.00028 -0.05074 0.00000 -0.05101 -2.74223 D19 -0.53133 0.00057 -0.06373 0.00000 -0.06459 -0.59592 D20 1.54450 0.00014 -0.06160 0.00000 -0.06158 1.48292 D21 0.46021 0.00031 -0.06220 0.00000 -0.06250 0.39771 D22 2.62010 0.00060 -0.07518 0.00000 -0.07608 2.54402 D23 -1.58725 0.00017 -0.07306 0.00000 -0.07307 -1.66032 D24 -0.00541 -0.00001 0.00100 0.00000 0.00116 -0.00425 D25 3.13782 -0.00009 -0.00044 0.00000 -0.00038 3.13744 D26 3.12656 -0.00002 0.01229 0.00000 0.01239 3.13896 D27 -0.01339 -0.00010 0.01085 0.00000 0.01086 -0.00253 D28 0.95758 -0.00034 0.02719 0.00000 0.02839 0.98597 D29 -1.00672 -0.00038 0.00553 0.00000 0.00572 -1.00101 D30 3.13726 -0.00033 0.01860 0.00000 0.01919 -3.12673 D31 1.17296 -0.00037 -0.00307 0.00000 -0.00348 1.16948 D32 -1.14149 0.00000 0.02226 0.00000 0.02270 -1.11878 D33 -3.10579 -0.00004 0.00060 0.00000 0.00003 -3.10576 D34 -0.00842 -0.00002 0.00031 0.00000 0.00038 -0.00804 D35 3.13757 0.00004 0.00093 0.00000 0.00091 3.13848 D36 3.13027 -0.00007 0.00050 0.00000 0.00066 3.13094 D37 -0.00692 -0.00001 0.00112 0.00000 0.00119 -0.00572 D38 0.00648 -0.00004 0.00081 0.00000 0.00076 0.00724 D39 -3.13686 -0.00009 -0.00061 0.00000 -0.00066 -3.13752 D40 -3.13674 0.00004 0.00225 0.00000 0.00229 -3.13445 D41 0.00310 -0.00001 0.00084 0.00000 0.00087 0.00397 D42 0.00044 0.00006 -0.00147 0.00000 -0.00153 -0.00109 D43 3.13763 0.00000 -0.00207 0.00000 -0.00205 3.13558 D44 -3.13940 0.00010 -0.00007 0.00000 -0.00013 -3.13952 D45 -0.00221 0.00004 -0.00067 0.00000 -0.00064 -0.00285 D46 -1.17697 0.00129 0.12030 0.00000 0.11764 -1.05932 D47 0.76024 0.00197 0.12846 0.00000 0.12767 0.88791 Item Value Threshold Converged? Maximum Force 0.004992 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.323186 0.001800 NO RMS Displacement 0.073096 0.001200 NO Predicted change in Energy=-4.786640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337487 1.015946 -0.340190 2 6 0 -1.377707 -0.067851 -0.371450 3 6 0 -1.179938 -1.357750 0.147640 4 6 0 0.106639 -1.744584 0.795197 5 1 0 -2.757954 1.247134 -1.396495 6 1 0 -0.655049 1.869288 0.299048 7 6 0 -2.604928 0.251255 -0.981031 8 6 0 -2.213524 -2.308548 0.055289 9 1 0 0.266545 -2.837137 0.782329 10 6 0 -3.428542 -1.978625 -0.540676 11 6 0 -3.625443 -0.692898 -1.062066 12 1 0 -2.060511 -3.310093 0.453672 13 1 0 -4.224628 -2.718339 -0.604994 14 1 0 -4.572465 -0.436308 -1.532792 15 16 0 1.517602 -0.905899 -0.008417 16 8 0 0.915737 0.653554 0.236492 17 8 0 1.505136 -1.251842 -1.428771 18 1 0 -0.124433 1.383641 -1.368289 19 1 0 0.101747 -1.447098 1.863498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502549 0.000000 3 C 2.565567 1.404423 0.000000 4 C 3.017761 2.525031 1.491393 0.000000 5 H 2.651017 2.164483 3.414661 4.686127 0.000000 6 H 1.112503 2.173547 3.272950 3.726447 2.772030 7 C 2.477240 1.406943 2.427630 3.806699 1.089864 8 C 3.837731 2.429284 1.407426 2.499735 3.879041 9 H 4.058467 3.421069 2.164193 1.104267 5.529570 10 C 4.308396 2.808134 2.432177 3.786402 3.404061 11 C 3.775170 2.433095 2.808187 4.299292 2.151303 12 H 4.723732 3.414554 2.163494 2.695180 4.967682 13 H 5.396746 3.896740 3.418742 4.654955 4.301463 14 H 4.633183 3.419204 3.896428 5.387498 2.478912 15 S 2.691639 3.035940 2.739571 1.827568 4.984245 16 O 1.426345 2.479900 2.906044 2.591883 4.063864 17 O 3.118194 3.290980 3.115431 2.672942 4.941646 18 H 1.112465 2.161299 3.305655 3.810493 2.637208 19 H 3.334029 3.014315 2.143564 1.108958 5.105324 6 7 8 9 10 6 H 0.000000 7 C 2.838777 0.000000 8 C 4.465711 2.789220 0.000000 9 H 4.820097 4.570882 2.637942 0.000000 10 C 4.817035 2.417564 1.392944 4.017593 0.000000 11 C 4.152188 1.392639 2.419158 4.811146 1.401325 12 H 5.368912 3.877881 1.088675 2.397268 2.152451 13 H 5.882644 3.403428 2.156025 4.702065 1.088608 14 H 4.900771 2.156012 3.404687 5.877056 2.161387 15 S 3.537883 4.390927 3.986576 2.433126 5.089045 16 O 1.987283 3.746904 4.312674 3.592257 5.138591 17 O 4.170517 4.399136 4.140953 2.989353 5.065383 18 H 1.815879 2.754110 4.474722 4.753208 4.786116 19 H 3.744150 4.278064 3.061403 1.768697 4.304127 11 12 13 14 15 11 C 0.000000 12 H 3.405317 0.000000 13 H 2.161099 2.480796 0.000000 14 H 1.088243 4.302859 2.487864 0.000000 15 S 5.254185 4.335501 6.050954 6.295487 0.000000 16 O 4.911365 4.961422 6.204926 5.868435 1.689413 17 O 5.173948 4.527011 5.971551 6.132957 1.461929 18 H 4.082017 5.394356 5.849825 4.808770 3.128502 19 H 4.797884 3.183349 5.140722 5.865555 2.408653 16 17 18 19 16 O 0.000000 17 O 2.598273 0.000000 18 H 2.047023 3.099181 0.000000 19 H 2.778933 3.584223 4.302172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529018 1.701818 0.291534 2 6 0 -0.631417 0.756094 0.162502 3 6 0 -0.535124 -0.631797 0.354571 4 6 0 0.758365 -1.276055 0.723445 5 1 0 -1.946640 2.395438 -0.354921 6 1 0 0.388305 2.408605 1.139070 7 6 0 -1.870360 1.320452 -0.192475 8 6 0 -1.679647 -1.435159 0.194808 9 1 0 0.783037 -2.345598 0.449809 10 6 0 -2.903760 -0.864626 -0.146269 11 6 0 -2.999950 0.519681 -0.341592 12 1 0 -1.605927 -2.511654 0.339504 13 1 0 -3.785439 -1.492132 -0.264361 14 1 0 -3.954807 0.965273 -0.613564 15 16 0 2.163954 -0.407665 -0.057723 16 8 0 1.784810 1.100803 0.601739 17 8 0 1.954954 -0.410912 -1.504631 18 1 0 0.671367 2.277321 -0.649801 19 1 0 0.905979 -1.236191 1.821812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0681407 0.7620639 0.6410244 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 344.1573155733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.019843 0.003951 0.000117 Ang= -2.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999880 0.015204 -0.003009 -0.000281 Ang= 1.78 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) = -0.777028623999E-01 A.U. after 14 cycles NFock= 13 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 0.000451874 0.001225218 -0.000651847 2 6 -0.002088974 0.000023416 -0.000317899 3 6 0.002307299 -0.000915346 0.000560266 4 6 -0.001053074 -0.000202849 -0.000725553 5 1 -0.000107604 -0.000066554 0.000051563 6 1 -0.000128047 -0.000355988 -0.000291395 7 6 0.000429700 0.000306141 0.000367081 8 6 0.000274357 -0.000000478 0.000614187 9 1 -0.000154263 -0.000322513 -0.000420067 10 6 -0.000373583 0.000683774 -0.000320883 11 6 -0.000476751 -0.001067966 0.000171005 12 1 -0.000081089 -0.000044813 -0.000138916 13 1 0.000038895 -0.000134675 -0.000054561 14 1 -0.000014462 0.000075018 -0.000028908 15 16 -0.001969052 0.000711926 0.001111452 16 8 0.002516323 -0.000036427 -0.000243931 17 8 0.000428711 -0.000016165 0.000158663 18 1 0.000015931 0.000044288 0.000266492 19 1 -0.000016192 0.000093995 -0.000106749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516323 RMS 0.000733216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987397 RMS 0.000423953 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00149 0.01279 0.01548 0.01579 0.01794 Eigenvalues --- 0.01826 0.02001 0.02049 0.02075 0.02257 Eigenvalues --- 0.02370 0.04852 0.05207 0.06364 0.07227 Eigenvalues --- 0.07599 0.09713 0.11315 0.11436 0.12624 Eigenvalues --- 0.13799 0.16000 0.16002 0.16010 0.16250 Eigenvalues --- 0.19452 0.20353 0.21588 0.22001 0.22912 Eigenvalues --- 0.24402 0.24864 0.30750 0.34779 0.34810 Eigenvalues --- 0.34871 0.35078 0.35441 0.35590 0.35766 Eigenvalues --- 0.36254 0.36594 0.37848 0.40929 0.46049 Eigenvalues --- 0.48431 0.51591 0.52284 0.60116 0.68013 Eigenvalues --- 1.08943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-3.92588255D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00598 -0.00598 Iteration 1 RMS(Cart)= 0.02583815 RMS(Int)= 0.00037534 Iteration 2 RMS(Cart)= 0.00046022 RMS(Int)= 0.00009339 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83941 0.00199 0.00001 0.00373 0.00367 2.84307 R2 2.10233 -0.00040 -0.00001 -0.00137 -0.00138 2.10095 R3 2.69540 0.00141 0.00006 0.00358 0.00361 2.69901 R4 2.10225 -0.00023 0.00000 -0.00060 -0.00060 2.10166 R5 2.65398 0.00093 0.00000 0.00062 0.00053 2.65450 R6 2.65874 0.00000 0.00002 0.00003 0.00002 2.65875 R7 2.81832 -0.00177 -0.00005 -0.00315 -0.00317 2.81515 R8 2.65965 0.00005 0.00001 0.00016 0.00015 2.65980 R9 2.08676 0.00030 -0.00001 0.00081 0.00080 2.08756 R10 3.45360 -0.00039 0.00002 -0.00294 -0.00286 3.45075 R11 2.09563 -0.00008 -0.00002 0.00054 0.00052 2.09615 R12 2.05954 -0.00007 0.00000 0.00005 0.00005 2.05960 R13 2.63171 0.00072 -0.00002 0.00197 0.00197 2.63368 R14 2.63228 0.00031 -0.00002 0.00141 0.00142 2.63370 R15 2.05730 -0.00002 0.00000 0.00011 0.00011 2.05741 R16 2.64812 -0.00057 0.00001 -0.00216 -0.00210 2.64601 R17 2.05717 0.00007 0.00000 0.00021 0.00021 2.05738 R18 2.05648 0.00004 0.00000 0.00014 0.00014 2.05662 R19 3.19253 -0.00064 -0.00004 0.00578 0.00577 3.19830 R20 2.76264 -0.00015 -0.00002 0.00074 0.00072 2.76337 A1 1.94724 -0.00009 -0.00007 -0.00022 -0.00016 1.94708 A2 2.01909 -0.00015 0.00015 -0.00085 -0.00114 2.01794 A3 1.93026 0.00006 0.00004 0.00033 0.00045 1.93070 A4 1.78582 0.00000 0.00002 -0.00272 -0.00259 1.78323 A5 1.90939 -0.00003 -0.00001 0.00025 0.00021 1.90960 A6 1.86435 0.00023 -0.00015 0.00319 0.00320 1.86755 A7 2.16194 -0.00045 0.00002 0.00194 0.00161 2.16354 A8 2.03676 0.00068 0.00000 -0.00119 -0.00092 2.03584 A9 2.08436 -0.00022 -0.00002 -0.00087 -0.00082 2.08353 A10 2.11787 0.00058 -0.00002 0.00611 0.00583 2.12370 A11 2.08610 -0.00011 0.00001 -0.00090 -0.00086 2.08524 A12 2.07921 -0.00048 0.00001 -0.00520 -0.00498 2.07423 A13 1.95680 -0.00021 0.00002 -0.00324 -0.00317 1.95363 A14 1.93485 0.00008 -0.00009 0.00859 0.00831 1.94316 A15 1.92292 -0.00007 0.00005 -0.00150 -0.00139 1.92153 A16 1.91465 0.00028 -0.00002 -0.00195 -0.00187 1.91278 A17 1.85175 0.00020 0.00001 0.00093 0.00092 1.85267 A18 1.87958 -0.00029 0.00003 -0.00326 -0.00321 1.87637 A19 2.08850 0.00006 -0.00002 0.00026 0.00028 2.08878 A20 2.10671 0.00009 0.00001 0.00153 0.00147 2.10818 A21 2.08797 -0.00015 0.00001 -0.00179 -0.00175 2.08622 A22 2.10440 0.00013 -0.00001 0.00157 0.00151 2.10591 A23 2.08778 0.00007 -0.00001 0.00056 0.00057 2.08835 A24 2.09100 -0.00019 0.00002 -0.00213 -0.00209 2.08891 A25 2.09332 0.00008 0.00000 -0.00054 -0.00053 2.09279 A26 2.09695 -0.00013 0.00001 -0.00090 -0.00090 2.09606 A27 2.09291 0.00005 -0.00001 0.00144 0.00142 2.09433 A28 2.09142 0.00003 0.00000 -0.00075 -0.00074 2.09068 A29 2.09788 -0.00009 0.00001 -0.00071 -0.00070 2.09718 A30 2.09388 0.00005 -0.00002 0.00145 0.00143 2.09531 A31 1.65571 0.00112 0.00014 0.00958 0.00948 1.66520 A32 1.88813 -0.00003 -0.00002 0.00322 0.00319 1.89132 A33 1.93503 -0.00014 0.00008 -0.00487 -0.00477 1.93027 A34 2.08166 -0.00066 0.00028 -0.00875 -0.00875 2.07291 D1 -2.00872 -0.00032 0.00102 -0.05227 -0.05124 -2.05996 D2 1.15029 -0.00016 0.00091 -0.04453 -0.04358 1.10670 D3 0.02293 -0.00050 0.00109 -0.05655 -0.05549 -0.03256 D4 -3.10125 -0.00034 0.00099 -0.04882 -0.04784 3.13410 D5 2.14495 -0.00025 0.00104 -0.05267 -0.05171 2.09324 D6 -0.97923 -0.00009 0.00094 -0.04493 -0.04406 -1.02329 D7 0.63237 -0.00025 -0.00133 0.04234 0.04092 0.67329 D8 2.75304 -0.00046 -0.00132 0.03970 0.03830 2.79134 D9 -1.52458 -0.00041 -0.00137 0.04001 0.03862 -1.48596 D10 0.01143 0.00025 -0.00019 0.01907 0.01890 0.03033 D11 -3.12851 0.00021 -0.00012 0.01288 0.01278 -3.11572 D12 3.13516 0.00009 -0.00008 0.01113 0.01105 -3.13698 D13 -0.00478 0.00005 -0.00001 0.00494 0.00493 0.00016 D14 -0.00302 -0.00016 0.00011 -0.01132 -0.01123 -0.01425 D15 3.13595 -0.00020 0.00011 -0.01216 -0.01206 3.12389 D16 -3.12802 0.00000 0.00001 -0.00398 -0.00397 -3.13198 D17 0.01096 -0.00004 0.00001 -0.00482 -0.00480 0.00616 D18 -2.74223 0.00018 -0.00031 0.02247 0.02222 -2.72001 D19 -0.59592 0.00045 -0.00039 0.02390 0.02359 -0.57233 D20 1.48292 0.00010 -0.00037 0.02433 0.02397 1.50690 D21 0.39771 0.00022 -0.00037 0.02864 0.02830 0.42601 D22 2.54402 0.00049 -0.00045 0.03007 0.02967 2.57369 D23 -1.66032 0.00014 -0.00044 0.03050 0.03005 -1.63027 D24 -0.00425 -0.00002 0.00001 -0.00071 -0.00071 -0.00497 D25 3.13744 -0.00007 0.00000 -0.00571 -0.00573 3.13171 D26 3.13896 -0.00006 0.00007 -0.00677 -0.00667 3.13229 D27 -0.00253 -0.00011 0.00006 -0.01177 -0.01168 -0.01421 D28 0.98597 -0.00002 0.00017 -0.02748 -0.02734 0.95863 D29 -1.00101 -0.00030 0.00003 -0.02679 -0.02676 -1.02777 D30 -3.12673 -0.00003 0.00011 -0.02703 -0.02693 3.12952 D31 1.16948 -0.00032 -0.00002 -0.02634 -0.02636 1.14312 D32 -1.11878 0.00020 0.00014 -0.02871 -0.02855 -1.14734 D33 -3.10576 -0.00009 0.00000 -0.02802 -0.02798 -3.13374 D34 -0.00804 -0.00001 0.00000 0.00039 0.00039 -0.00766 D35 3.13848 0.00003 0.00001 0.00199 0.00199 3.14048 D36 3.13094 -0.00005 0.00000 -0.00044 -0.00045 3.13049 D37 -0.00572 0.00000 0.00001 0.00116 0.00116 -0.00456 D38 0.00724 -0.00004 0.00000 -0.00374 -0.00373 0.00351 D39 -3.13752 -0.00006 0.00000 -0.00477 -0.00477 3.14089 D40 -3.13445 0.00002 0.00001 0.00127 0.00129 -3.13316 D41 0.00397 -0.00001 0.00001 0.00024 0.00025 0.00422 D42 -0.00109 0.00005 -0.00001 0.00389 0.00388 0.00279 D43 3.13558 0.00000 -0.00001 0.00229 0.00227 3.13785 D44 -3.13952 0.00008 0.00000 0.00493 0.00493 -3.13459 D45 -0.00285 0.00003 0.00000 0.00332 0.00332 0.00047 D46 -1.05932 0.00040 0.00070 -0.00359 -0.00273 -1.06205 D47 0.88791 0.00084 0.00076 0.00301 0.00379 0.89170 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.108152 0.001800 NO RMS Displacement 0.025799 0.001200 NO Predicted change in Energy=-8.108932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333978 1.014281 -0.360485 2 6 0 -1.379773 -0.067219 -0.373198 3 6 0 -1.179292 -1.358778 0.141461 4 6 0 0.103606 -1.752846 0.788089 5 1 0 -2.770626 1.252400 -1.378182 6 1 0 -0.659455 1.890259 0.241816 7 6 0 -2.612967 0.254529 -0.969204 8 6 0 -2.214422 -2.308301 0.052105 9 1 0 0.267785 -2.844525 0.747754 10 6 0 -3.434065 -1.976913 -0.535292 11 6 0 -3.635526 -0.689223 -1.047014 12 1 0 -2.058916 -3.312964 0.441730 13 1 0 -4.228241 -2.718793 -0.600139 14 1 0 -4.585770 -0.428967 -1.509327 15 16 0 1.522916 -0.891618 0.027609 16 8 0 0.905719 0.667346 0.258146 17 8 0 1.556322 -1.226415 -1.395468 18 1 0 -0.099382 1.344482 -1.396249 19 1 0 0.086865 -1.482891 1.863842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504490 0.000000 3 C 2.568640 1.404703 0.000000 4 C 3.027819 2.527912 1.489713 0.000000 5 H 2.651352 2.164685 3.414661 4.688864 0.000000 6 H 1.111774 2.174586 3.291890 3.762033 2.736477 7 C 2.478216 1.406951 2.427295 3.807546 1.089893 8 C 3.840032 2.428985 1.407506 2.494686 3.877328 9 H 4.059642 3.418246 2.160803 1.104691 5.525970 10 C 4.311419 2.809505 2.433945 3.783736 3.402804 11 C 3.778024 2.435023 2.809601 4.298838 2.151191 12 H 4.726944 3.414703 2.163965 2.688946 4.966000 13 H 5.399867 3.898220 3.419898 4.650283 4.301205 14 H 4.634710 3.420536 3.897915 5.387117 2.477688 15 S 2.689075 3.043992 2.744654 1.826056 5.000757 16 O 1.428256 2.482268 2.909650 2.604142 4.066371 17 O 3.108881 3.318046 3.140582 2.674964 4.986713 18 H 1.112150 2.163085 3.292169 3.795521 2.672893 19 H 3.370549 3.026467 2.141297 1.109235 5.114469 6 7 8 9 10 6 H 0.000000 7 C 2.821062 0.000000 8 C 4.481274 2.787473 0.000000 9 H 4.851178 4.566269 2.633024 0.000000 10 C 4.822590 2.416984 1.393694 4.012811 0.000000 11 C 4.143888 1.393682 2.418473 4.806491 1.400211 12 H 5.391844 3.876172 1.088732 2.393036 2.151892 13 H 5.889693 3.403816 2.156245 4.695410 1.088718 14 H 4.884799 2.156583 3.404888 5.872507 2.161321 15 S 3.542241 4.405998 3.996910 2.430598 5.105525 16 O 1.986341 3.749394 4.316504 3.602765 5.143479 17 O 4.159811 4.444983 4.181442 2.978591 5.119288 18 H 1.815162 2.772811 4.462505 4.720100 4.784666 19 H 3.816557 4.281807 3.042961 1.769867 4.289155 11 12 13 14 15 11 C 0.000000 12 H 3.403832 0.000000 13 H 2.161056 2.478811 0.000000 14 H 1.088316 4.302216 2.489529 0.000000 15 S 5.273073 4.343262 6.066997 6.316033 0.000000 16 O 4.915956 4.966450 6.209681 5.872164 1.692469 17 O 5.231184 4.560584 6.026684 6.194690 1.462310 18 H 4.094172 5.376778 5.847348 4.825515 3.107953 19 H 4.791574 3.158471 5.120429 5.858545 2.404911 16 17 18 19 16 O 0.000000 17 O 2.596932 0.000000 18 H 2.050796 3.057919 0.000000 19 H 2.805762 3.584436 4.319366 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526693 1.700895 0.264891 2 6 0 -0.637482 0.754357 0.154195 3 6 0 -0.539336 -0.634987 0.336621 4 6 0 0.750009 -1.287312 0.698982 5 1 0 -1.960774 2.396540 -0.333653 6 1 0 0.378673 2.436353 1.085399 7 6 0 -1.880959 1.320186 -0.182129 8 6 0 -1.685479 -1.436765 0.179830 9 1 0 0.775062 -2.349053 0.394971 10 6 0 -2.913465 -0.864893 -0.147881 11 6 0 -3.012721 0.520106 -0.328198 12 1 0 -1.610757 -2.514925 0.311451 13 1 0 -3.794025 -1.493857 -0.267570 14 1 0 -3.969732 0.968760 -0.587564 15 16 0 2.170180 -0.406050 -0.036528 16 8 0 1.776037 1.104764 0.616574 17 8 0 2.004749 -0.397406 -1.489425 18 1 0 0.683322 2.242907 -0.693528 19 1 0 0.885507 -1.278314 1.799873 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0791538 0.7571933 0.6358345 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 343.8784086297 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001631 0.001980 -0.000575 Ang= -0.30 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) = -0.778200859052E-01 A.U. after 17 cycles NFock= 16 Conv=0.23D-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 0.000790904 0.000214579 0.000298461 2 6 -0.001395196 0.000528101 -0.000717990 3 6 0.000954860 -0.000558609 0.000233171 4 6 -0.000086126 0.000214203 -0.000483528 5 1 -0.000021058 -0.000066717 0.000058240 6 1 -0.000213492 -0.000107476 -0.000182259 7 6 0.000266753 0.000044792 0.000316619 8 6 -0.000155688 -0.000042758 0.000049928 9 1 0.000054087 -0.000364959 -0.000319261 10 6 0.000128536 0.000087933 0.000067860 11 6 0.000084714 -0.000102598 -0.000000593 12 1 -0.000073136 0.000036980 0.000049685 13 1 0.000016360 -0.000035616 0.000023847 14 1 0.000014835 0.000061962 0.000036133 15 16 -0.001055724 0.001631421 0.000841653 16 8 0.000845760 -0.001339455 -0.000921648 17 8 -0.000029654 -0.000053935 0.000412448 18 1 -0.000043690 -0.000141101 0.000227935 19 1 -0.000083045 -0.000006748 0.000009297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631421 RMS 0.000491450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641002 RMS 0.000248681 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= -1.17D-04 DEPred=-8.11D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.3326D+00 5.1642D-01 Trust test= 1.45D+00 RLast= 1.72D-01 DXMaxT set to 7.92D-01 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00972 0.01459 0.01589 0.01788 Eigenvalues --- 0.01829 0.01971 0.02038 0.02065 0.02215 Eigenvalues --- 0.02376 0.04841 0.05112 0.06365 0.07306 Eigenvalues --- 0.07487 0.09713 0.11356 0.11517 0.12615 Eigenvalues --- 0.14564 0.16001 0.16001 0.16016 0.16251 Eigenvalues --- 0.19551 0.20372 0.21853 0.22003 0.22910 Eigenvalues --- 0.24329 0.24893 0.30231 0.34777 0.34811 Eigenvalues --- 0.34872 0.35079 0.35507 0.35583 0.35763 Eigenvalues --- 0.36275 0.36670 0.38004 0.40403 0.46273 Eigenvalues --- 0.47504 0.51620 0.54248 0.59947 0.72372 Eigenvalues --- 1.08958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.56159022D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86349 -0.91070 0.04721 Iteration 1 RMS(Cart)= 0.03719411 RMS(Int)= 0.00078685 Iteration 2 RMS(Cart)= 0.00095790 RMS(Int)= 0.00020587 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00020587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84307 0.00046 0.00308 0.00024 0.00318 2.84625 R2 2.10095 -0.00012 -0.00112 -0.00010 -0.00122 2.09973 R3 2.69901 -0.00003 0.00264 -0.00215 0.00047 2.69948 R4 2.10166 -0.00026 -0.00053 -0.00063 -0.00116 2.10050 R5 2.65450 0.00057 0.00045 0.00129 0.00151 2.65602 R6 2.65875 -0.00050 -0.00012 -0.00196 -0.00214 2.65661 R7 2.81515 -0.00050 -0.00238 0.00086 -0.00150 2.81365 R8 2.65980 0.00001 0.00003 0.00044 0.00042 2.66023 R9 2.08756 0.00038 0.00074 0.00117 0.00191 2.08947 R10 3.45075 -0.00043 -0.00260 -0.00113 -0.00362 3.44712 R11 2.09615 0.00001 0.00060 0.00021 0.00081 2.09696 R12 2.05960 -0.00008 0.00005 -0.00019 -0.00014 2.05945 R13 2.63368 -0.00004 0.00184 -0.00072 0.00116 2.63483 R14 2.63370 -0.00015 0.00139 -0.00057 0.00088 2.63458 R15 2.05741 -0.00003 0.00010 -0.00001 0.00009 2.05750 R16 2.64601 0.00001 -0.00188 0.00083 -0.00095 2.64506 R17 2.05738 0.00001 0.00017 -0.00002 0.00015 2.05753 R18 2.05662 -0.00001 0.00011 -0.00012 0.00000 2.05662 R19 3.19830 -0.00164 0.00532 -0.00051 0.00493 3.20323 R20 2.76337 -0.00039 0.00079 -0.00031 0.00048 2.76384 A1 1.94708 -0.00015 0.00040 -0.00121 -0.00055 1.94653 A2 2.01794 0.00014 -0.00218 0.00069 -0.00241 2.01553 A3 1.93070 -0.00014 0.00005 -0.00274 -0.00253 1.92817 A4 1.78323 0.00012 -0.00239 0.00363 0.00148 1.78471 A5 1.90960 0.00004 0.00025 -0.00012 0.00007 1.90967 A6 1.86755 0.00001 0.00392 0.00021 0.00447 1.87202 A7 2.16354 -0.00050 0.00119 -0.00136 -0.00097 2.16257 A8 2.03584 0.00037 -0.00078 -0.00009 -0.00026 2.03558 A9 2.08353 0.00013 -0.00056 0.00146 0.00105 2.08459 A10 2.12370 0.00009 0.00523 0.00254 0.00714 2.13084 A11 2.08524 -0.00014 -0.00085 -0.00110 -0.00188 2.08336 A12 2.07423 0.00004 -0.00439 -0.00146 -0.00536 2.06888 A13 1.95363 -0.00001 -0.00288 -0.00141 -0.00415 1.94948 A14 1.94316 0.00012 0.00787 0.00535 0.01270 1.95587 A15 1.92153 -0.00018 -0.00163 -0.00184 -0.00333 1.91820 A16 1.91278 0.00005 -0.00144 -0.00252 -0.00370 1.90908 A17 1.85267 0.00012 0.00069 -0.00002 0.00059 1.85326 A18 1.87637 -0.00012 -0.00301 0.00021 -0.00274 1.87363 A19 2.08878 0.00006 0.00036 0.00016 0.00060 2.08937 A20 2.10818 -0.00009 0.00121 -0.00063 0.00043 2.10861 A21 2.08622 0.00002 -0.00158 0.00048 -0.00102 2.08520 A22 2.10591 -0.00008 0.00135 -0.00025 0.00097 2.10688 A23 2.08835 0.00009 0.00059 0.00022 0.00087 2.08922 A24 2.08891 0.00000 -0.00194 0.00006 -0.00183 2.08708 A25 2.09279 0.00008 -0.00046 0.00032 -0.00011 2.09268 A26 2.09606 -0.00009 -0.00088 -0.00040 -0.00129 2.09477 A27 2.09433 0.00000 0.00134 0.00009 0.00141 2.09574 A28 2.09068 0.00009 -0.00067 0.00020 -0.00046 2.09022 A29 2.09718 -0.00010 -0.00070 -0.00049 -0.00120 2.09597 A30 2.09531 0.00001 0.00137 0.00031 0.00167 2.09698 A31 1.66520 0.00046 0.00709 0.00320 0.00980 1.67499 A32 1.89132 -0.00039 0.00288 -0.00398 -0.00114 1.89018 A33 1.93027 -0.00009 -0.00474 -0.00201 -0.00662 1.92365 A34 2.07291 0.00019 -0.00979 0.00217 -0.00811 2.06480 D1 -2.05996 -0.00023 -0.05226 -0.02262 -0.07484 -2.13479 D2 1.10670 -0.00020 -0.04482 -0.02294 -0.06767 1.03904 D3 -0.03256 -0.00009 -0.05656 -0.01833 -0.07494 -0.10751 D4 3.13410 -0.00006 -0.04912 -0.01864 -0.06777 3.06632 D5 2.09324 -0.00009 -0.05289 -0.01971 -0.07278 2.02046 D6 -1.02329 -0.00005 -0.04545 -0.02003 -0.06561 -1.08890 D7 0.67329 -0.00018 0.04580 0.01136 0.05699 0.73028 D8 2.79134 -0.00021 0.04345 0.01276 0.05602 2.84736 D9 -1.48596 -0.00010 0.04418 0.01430 0.05846 -1.42749 D10 0.03033 0.00018 0.01782 0.00615 0.02402 0.05435 D11 -3.11572 0.00008 0.01200 0.00053 0.01258 -3.10315 D12 -3.13698 0.00015 0.01019 0.00644 0.01664 -3.12034 D13 0.00016 0.00004 0.00437 0.00083 0.00520 0.00536 D14 -0.01425 -0.00007 -0.01055 -0.00227 -0.01286 -0.02711 D15 3.12389 -0.00007 -0.01129 0.00012 -0.01121 3.11268 D16 -3.13198 -0.00003 -0.00348 -0.00253 -0.00600 -3.13798 D17 0.00616 -0.00002 -0.00422 -0.00014 -0.00434 0.00181 D18 -2.72001 0.00011 0.02159 0.01164 0.03337 -2.68664 D19 -0.57233 0.00027 0.02342 0.01127 0.03486 -0.53747 D20 1.50690 0.00008 0.02361 0.01375 0.03736 1.54426 D21 0.42601 0.00022 0.02739 0.01723 0.04472 0.47073 D22 2.57369 0.00037 0.02921 0.01686 0.04621 2.61990 D23 -1.63027 0.00018 0.02940 0.01933 0.04870 -1.58156 D24 -0.00497 -0.00004 -0.00067 -0.00168 -0.00239 -0.00735 D25 3.13171 0.00005 -0.00493 0.00626 0.00129 3.13300 D26 3.13229 -0.00014 -0.00634 -0.00713 -0.01339 3.11890 D27 -0.01421 -0.00004 -0.01060 0.00081 -0.00971 -0.02393 D28 0.95863 -0.00024 -0.02495 -0.01621 -0.04119 0.91744 D29 -1.02777 -0.00023 -0.02338 -0.01434 -0.03770 -1.06547 D30 3.12952 -0.00012 -0.02416 -0.01608 -0.04029 3.08924 D31 1.14312 -0.00011 -0.02259 -0.01421 -0.03680 1.10632 D32 -1.14734 -0.00002 -0.02573 -0.01729 -0.04295 -1.19029 D33 -3.13374 -0.00001 -0.02416 -0.01541 -0.03946 3.10998 D34 -0.00766 0.00000 0.00032 0.00028 0.00057 -0.00709 D35 3.14048 -0.00002 0.00168 -0.00325 -0.00158 3.13890 D36 3.13049 0.00000 -0.00042 0.00267 0.00223 3.13272 D37 -0.00456 -0.00002 0.00095 -0.00086 0.00008 -0.00448 D38 0.00351 0.00001 -0.00325 0.00183 -0.00139 0.00212 D39 3.14089 0.00004 -0.00409 0.00457 0.00049 3.14139 D40 -3.13316 -0.00008 0.00101 -0.00611 -0.00507 -3.13824 D41 0.00422 -0.00005 0.00017 -0.00337 -0.00318 0.00103 D42 0.00279 0.00001 0.00342 -0.00112 0.00231 0.00510 D43 3.13785 0.00003 0.00206 0.00241 0.00445 -3.14089 D44 -3.13459 -0.00002 0.00426 -0.00385 0.00043 -3.13417 D45 0.00047 0.00000 0.00290 -0.00033 0.00256 0.00303 D46 -1.06205 0.00033 -0.00791 0.00475 -0.00277 -1.06482 D47 0.89170 0.00008 -0.00275 0.00129 -0.00140 0.89030 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.154954 0.001800 NO RMS Displacement 0.037125 0.001200 NO Predicted change in Energy=-6.187535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330172 1.009425 -0.386842 2 6 0 -1.383068 -0.067566 -0.379628 3 6 0 -1.177406 -1.361706 0.128650 4 6 0 0.102167 -1.763375 0.775361 5 1 0 -2.785933 1.260409 -1.354930 6 1 0 -0.669696 1.915234 0.159819 7 6 0 -2.622764 0.259294 -0.956377 8 6 0 -2.215087 -2.309286 0.044890 9 1 0 0.276688 -2.852246 0.694886 10 6 0 -3.441419 -1.973691 -0.527098 11 6 0 -3.648067 -0.682913 -1.027465 12 1 0 -2.058933 -3.315783 0.429627 13 1 0 -4.236161 -2.715561 -0.586220 14 1 0 -4.604011 -0.416410 -1.474203 15 16 0 1.531628 -0.868179 0.080562 16 8 0 0.885520 0.684940 0.289488 17 8 0 1.626392 -1.188846 -1.343265 18 1 0 -0.063615 1.285630 -1.429995 19 1 0 0.064735 -1.535526 1.860736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506171 0.000000 3 C 2.570175 1.405504 0.000000 4 C 3.037442 2.532921 1.488919 0.000000 5 H 2.651593 2.163968 3.415239 4.692816 0.000000 6 H 1.111128 2.175178 3.316184 3.808783 2.683601 7 C 2.478516 1.405817 2.427753 3.809902 1.089816 8 C 3.840982 2.428534 1.407731 2.490235 3.876607 9 H 4.055974 3.415233 2.157944 1.105701 5.522257 10 C 4.312599 2.809247 2.435218 3.781221 3.402113 11 C 3.779263 2.434864 2.810965 4.299050 2.151048 12 H 4.728918 3.415055 2.164739 2.683255 4.965351 13 H 5.401113 3.898038 3.420518 4.645605 4.301443 14 H 4.634766 3.419687 3.899275 5.387296 2.476157 15 S 2.685175 3.057485 2.754042 1.824139 5.023232 16 O 1.428504 2.482031 2.910377 2.616096 4.063846 17 O 3.094395 3.353016 3.171387 2.672438 5.046543 18 H 1.111534 2.162259 3.267765 3.766631 2.723469 19 H 3.418236 3.044712 2.138516 1.109664 5.126799 6 7 8 9 10 6 H 0.000000 7 C 2.793296 0.000000 8 C 4.499779 2.786815 0.000000 9 H 4.889868 4.562365 2.631776 0.000000 10 C 4.824732 2.416754 1.394161 4.011162 0.000000 11 C 4.126827 1.394294 2.418360 4.803769 1.399706 12 H 5.419070 3.875576 1.088781 2.395904 2.151233 13 H 5.892411 3.404384 2.155945 4.693157 1.088798 14 H 4.856482 2.156400 3.405522 5.870218 2.161886 15 S 3.549578 4.427800 4.014466 2.426683 5.130556 16 O 1.987244 3.747187 4.317289 3.612023 5.143689 17 O 4.143259 4.505787 4.235484 2.956799 5.192766 18 H 1.814178 2.797663 4.441569 4.664005 4.779953 19 H 3.916664 4.287208 3.015557 1.771407 4.264605 11 12 13 14 15 11 C 0.000000 12 H 3.403009 0.000000 13 H 2.161529 2.476395 0.000000 14 H 1.088314 4.302133 2.491971 0.000000 15 S 5.300122 4.359443 6.093013 6.345664 0.000000 16 O 4.915160 4.969430 6.209822 5.870139 1.695077 17 O 5.308070 4.609624 6.105203 6.279468 1.462563 18 H 4.109195 5.349064 5.842228 4.849132 3.076601 19 H 4.780539 3.118870 5.087021 5.845633 2.401281 16 17 18 19 16 O 0.000000 17 O 2.593424 0.000000 18 H 2.053852 2.997778 0.000000 19 H 2.841299 3.581143 4.336393 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.521724 1.696861 0.228556 2 6 0 -0.647171 0.751231 0.139000 3 6 0 -0.544544 -0.640372 0.307380 4 6 0 0.741780 -1.301571 0.661026 5 1 0 -1.979349 2.397838 -0.304560 6 1 0 0.360201 2.472136 1.007956 7 6 0 -1.895330 1.319666 -0.169707 8 6 0 -1.693013 -1.440495 0.157283 9 1 0 0.771520 -2.350539 0.312662 10 6 0 -2.926386 -0.865991 -0.146727 11 6 0 -3.029491 0.520553 -0.308104 12 1 0 -1.618148 -2.519904 0.278581 13 1 0 -3.807376 -1.495591 -0.260487 14 1 0 -3.990423 0.973331 -0.544808 15 16 0 2.181128 -0.401119 -0.006014 16 8 0 1.757890 1.109012 0.637150 17 8 0 2.072641 -0.377740 -1.464360 18 1 0 0.699082 2.189797 -0.751784 19 1 0 0.856765 -1.338630 1.764094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0981101 0.7507319 0.6289651 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 343.5834960849 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002347 0.002713 -0.001095 Ang= -0.43 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) = -0.779016959946E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412804 -0.000573616 0.000669575 2 6 0.000330091 0.000198474 -0.000385973 3 6 -0.000232452 -0.000024353 -0.000043110 4 6 0.000480944 0.000299449 -0.000134621 5 1 0.000027521 -0.000021164 -0.000045788 6 1 0.000040741 0.000056505 0.000041382 7 6 -0.000339885 -0.000043534 0.000082639 8 6 -0.000373262 0.000203801 0.000103556 9 1 0.000127293 -0.000219531 -0.000237490 10 6 0.000287080 -0.000018511 0.000107347 11 6 0.000205909 0.000132636 0.000064077 12 1 0.000047833 0.000046650 -0.000019014 13 1 -0.000005893 0.000060298 -0.000042789 14 1 0.000013570 -0.000066087 0.000004831 15 16 -0.000864868 0.002444437 0.000533863 16 8 0.000097165 -0.002187341 -0.000926962 17 8 -0.000135800 -0.000118683 0.000241103 18 1 0.000016768 -0.000050404 -0.000068884 19 1 -0.000135560 -0.000119024 0.000056258 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444437 RMS 0.000513943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002409451 RMS 0.000286807 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= -8.16D-05 DEPred=-6.19D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.3326D+00 7.4637D-01 Trust test= 1.32D+00 RLast= 2.49D-01 DXMaxT set to 7.92D-01 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00079 0.00801 0.01455 0.01594 0.01793 Eigenvalues --- 0.01829 0.02027 0.02049 0.02072 0.02239 Eigenvalues --- 0.02372 0.04988 0.05097 0.06379 0.07291 Eigenvalues --- 0.07467 0.09736 0.11436 0.11571 0.12594 Eigenvalues --- 0.14773 0.16001 0.16005 0.16017 0.16279 Eigenvalues --- 0.19531 0.20341 0.21878 0.22003 0.22932 Eigenvalues --- 0.24284 0.24877 0.30355 0.34776 0.34814 Eigenvalues --- 0.34878 0.35087 0.35560 0.35614 0.35751 Eigenvalues --- 0.36291 0.36559 0.37811 0.40326 0.45821 Eigenvalues --- 0.47598 0.51630 0.56108 0.60028 0.78449 Eigenvalues --- 1.08974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-1.22883945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43360 -0.32952 -0.15618 0.05209 Iteration 1 RMS(Cart)= 0.02657501 RMS(Int)= 0.00044407 Iteration 2 RMS(Cart)= 0.00050532 RMS(Int)= 0.00019807 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00019807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84625 -0.00047 0.00166 -0.00085 0.00068 2.84693 R2 2.09973 0.00005 -0.00059 -0.00003 -0.00063 2.09910 R3 2.69948 -0.00080 0.00006 -0.00097 -0.00095 2.69853 R4 2.10050 0.00006 -0.00059 0.00030 -0.00028 2.10021 R5 2.65602 -0.00016 0.00071 0.00012 0.00062 2.65664 R6 2.65661 0.00005 -0.00108 0.00090 -0.00024 2.65637 R7 2.81365 0.00019 -0.00059 0.00015 -0.00041 2.81324 R8 2.66023 -0.00012 0.00009 -0.00011 -0.00007 2.66016 R9 2.08947 0.00025 0.00096 0.00042 0.00138 2.09085 R10 3.44712 -0.00031 -0.00202 0.00132 -0.00060 3.44652 R11 2.09696 0.00004 0.00057 -0.00008 0.00048 2.09745 R12 2.05945 -0.00001 -0.00006 0.00000 -0.00006 2.05940 R13 2.63483 -0.00026 0.00086 -0.00075 0.00015 2.63498 R14 2.63458 -0.00028 0.00072 -0.00092 -0.00015 2.63443 R15 2.05750 -0.00004 0.00006 -0.00014 -0.00008 2.05742 R16 2.64506 -0.00006 -0.00070 -0.00045 -0.00105 2.64401 R17 2.05753 -0.00003 0.00007 -0.00012 -0.00004 2.05749 R18 2.05662 -0.00003 0.00001 -0.00011 -0.00011 2.05651 R19 3.20323 -0.00241 0.00311 -0.00454 -0.00132 3.20191 R20 2.76384 -0.00022 0.00046 -0.00033 0.00013 2.76398 A1 1.94653 0.00001 0.00033 0.00138 0.00196 1.94849 A2 2.01553 0.00023 -0.00247 -0.00038 -0.00375 2.01178 A3 1.92817 -0.00009 -0.00142 -0.00006 -0.00131 1.92686 A4 1.78471 -0.00006 0.00020 -0.00142 -0.00096 1.78375 A5 1.90967 0.00004 0.00013 0.00018 0.00025 1.90992 A6 1.87202 -0.00012 0.00354 0.00023 0.00408 1.87609 A7 2.16257 -0.00026 -0.00047 -0.00033 -0.00156 2.16101 A8 2.03558 0.00020 -0.00018 0.00026 0.00066 2.03624 A9 2.08459 0.00007 0.00054 0.00005 0.00074 2.08533 A10 2.13084 -0.00026 0.00392 0.00158 0.00490 2.13575 A11 2.08336 -0.00002 -0.00102 -0.00053 -0.00149 2.08187 A12 2.06888 0.00028 -0.00294 -0.00104 -0.00350 2.06538 A13 1.94948 0.00008 -0.00229 -0.00078 -0.00294 1.94654 A14 1.95587 0.00001 0.00714 0.00194 0.00859 1.96445 A15 1.91820 -0.00015 -0.00206 -0.00056 -0.00248 1.91572 A16 1.90908 -0.00001 -0.00160 -0.00111 -0.00247 1.90661 A17 1.85326 0.00004 0.00023 0.00049 0.00065 1.85391 A18 1.87363 0.00003 -0.00179 -0.00003 -0.00176 1.87186 A19 2.08937 0.00005 0.00042 -0.00016 0.00034 2.08971 A20 2.10861 -0.00012 0.00028 -0.00017 -0.00004 2.10857 A21 2.08520 0.00007 -0.00070 0.00033 -0.00030 2.08490 A22 2.10688 -0.00004 0.00062 0.00036 0.00087 2.10775 A23 2.08922 -0.00003 0.00054 -0.00078 -0.00019 2.08903 A24 2.08708 0.00007 -0.00116 0.00042 -0.00068 2.08640 A25 2.09268 0.00007 -0.00011 0.00030 0.00022 2.09289 A26 2.09477 0.00003 -0.00077 0.00054 -0.00024 2.09452 A27 2.09574 -0.00010 0.00088 -0.00084 0.00003 2.09577 A28 2.09022 0.00004 -0.00031 0.00000 -0.00030 2.08991 A29 2.09597 0.00004 -0.00070 0.00071 0.00001 2.09598 A30 2.09698 -0.00008 0.00102 -0.00072 0.00030 2.09728 A31 1.67499 0.00012 0.00402 0.00216 0.00572 1.68071 A32 1.89018 -0.00034 -0.00002 -0.00248 -0.00257 1.88761 A33 1.92365 0.00000 -0.00405 0.00190 -0.00201 1.92164 A34 2.06480 0.00045 -0.00688 0.00255 -0.00485 2.05995 D1 -2.13479 0.00003 -0.04663 -0.00446 -0.05102 -2.18581 D2 1.03904 0.00001 -0.04181 -0.00385 -0.04556 0.99348 D3 -0.10751 0.00011 -0.04780 -0.00556 -0.05338 -0.16088 D4 3.06632 0.00009 -0.04298 -0.00496 -0.04792 3.01840 D5 2.02046 0.00004 -0.04603 -0.00559 -0.05176 1.96869 D6 -1.08890 0.00002 -0.04121 -0.00498 -0.04631 -1.13521 D7 0.73028 0.00001 0.04053 0.00374 0.04412 0.77440 D8 2.84736 0.00010 0.03973 0.00425 0.04383 2.89119 D9 -1.42749 0.00007 0.04132 0.00391 0.04526 -1.38224 D10 0.05435 0.00009 0.01404 -0.00008 0.01401 0.06835 D11 -3.10315 0.00003 0.00784 0.00070 0.00860 -3.09455 D12 -3.12034 0.00011 0.00908 -0.00070 0.00840 -3.11193 D13 0.00536 0.00005 0.00289 0.00009 0.00299 0.00835 D14 -0.02711 0.00002 -0.00769 0.00119 -0.00654 -0.03366 D15 3.11268 -0.00004 -0.00707 -0.00155 -0.00868 3.10401 D16 -3.13798 0.00001 -0.00308 0.00178 -0.00129 -3.13927 D17 0.00181 -0.00005 -0.00246 -0.00097 -0.00342 -0.00161 D18 -2.68664 0.00014 0.01944 0.00916 0.02872 -2.65792 D19 -0.53747 0.00020 0.02094 0.00855 0.02965 -0.50783 D20 1.54426 0.00014 0.02190 0.00939 0.03129 1.57555 D21 0.47073 0.00020 0.02559 0.00838 0.03407 0.50479 D22 2.61990 0.00026 0.02709 0.00777 0.03499 2.65488 D23 -1.58156 0.00020 0.02805 0.00860 0.03663 -1.54493 D24 -0.00735 -0.00001 -0.00117 0.00109 -0.00012 -0.00747 D25 3.13300 -0.00001 -0.00002 -0.00176 -0.00181 3.13119 D26 3.11890 -0.00007 -0.00714 0.00187 -0.00523 3.11367 D27 -0.02393 -0.00007 -0.00599 -0.00098 -0.00692 -0.03085 D28 0.91744 -0.00019 -0.02219 -0.00987 -0.03210 0.88534 D29 -1.06547 -0.00016 -0.01943 -0.01217 -0.03157 -1.09704 D30 3.08924 -0.00009 -0.02127 -0.01033 -0.03165 3.05758 D31 1.10632 -0.00006 -0.01852 -0.01263 -0.03113 1.07519 D32 -1.19029 -0.00003 -0.02278 -0.01033 -0.03307 -1.22336 D33 3.10998 0.00000 -0.02003 -0.01263 -0.03254 3.07744 D34 -0.00709 0.00002 0.00027 0.00067 0.00092 -0.00617 D35 3.13890 0.00004 -0.00052 0.00218 0.00165 3.14055 D36 3.13272 -0.00005 0.00088 -0.00207 -0.00121 3.13151 D37 -0.00448 -0.00002 0.00009 -0.00056 -0.00047 -0.00496 D38 0.00212 -0.00002 -0.00103 -0.00139 -0.00240 -0.00028 D39 3.14139 -0.00001 -0.00025 -0.00233 -0.00256 3.13882 D40 -3.13824 -0.00003 -0.00218 0.00146 -0.00071 -3.13894 D41 0.00103 -0.00002 -0.00140 0.00052 -0.00088 0.00016 D42 0.00510 0.00002 0.00149 0.00051 0.00200 0.00710 D43 -3.14089 0.00000 0.00227 -0.00100 0.00126 -3.13963 D44 -3.13417 0.00001 0.00070 0.00144 0.00217 -3.13200 D45 0.00303 -0.00001 0.00149 -0.00006 0.00143 0.00446 D46 -1.06482 0.00011 -0.00761 0.00343 -0.00378 -1.06860 D47 0.89030 -0.00020 -0.00686 0.00215 -0.00462 0.88568 Item Value Threshold Converged? Maximum Force 0.002409 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.109765 0.001800 NO RMS Displacement 0.026549 0.001200 NO Predicted change in Energy=-2.794965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327844 1.004878 -0.404977 2 6 0 -1.385960 -0.067293 -0.383259 3 6 0 -1.176995 -1.362664 0.121432 4 6 0 0.101816 -1.770493 0.765290 5 1 0 -2.796160 1.265243 -1.341770 6 1 0 -0.672845 1.931207 0.101733 7 6 0 -2.630437 0.262947 -0.947343 8 6 0 -2.216753 -2.308336 0.042625 9 1 0 0.284913 -2.855868 0.652921 10 6 0 -3.446760 -1.970569 -0.519924 11 6 0 -3.657004 -0.678361 -1.013494 12 1 0 -2.058906 -3.316339 0.422577 13 1 0 -4.241567 -2.712502 -0.576933 14 1 0 -4.616184 -0.409737 -1.451807 15 16 0 1.536188 -0.848802 0.117691 16 8 0 0.867725 0.695944 0.312208 17 8 0 1.674317 -1.161334 -1.304470 18 1 0 -0.037900 1.241904 -1.451364 19 1 0 0.051155 -1.575982 1.856859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506530 0.000000 3 C 2.569711 1.405832 0.000000 4 C 3.042502 2.536441 1.488703 0.000000 5 H 2.652915 2.164038 3.415926 4.696133 0.000000 6 H 1.110796 2.176638 3.332287 3.839660 2.652485 7 C 2.479224 1.405692 2.428453 3.812243 1.089786 8 C 3.840014 2.427728 1.407694 2.487425 3.875917 9 H 4.049688 3.411984 2.156227 1.106431 5.518638 10 C 4.312092 2.808564 2.435717 3.779445 3.401351 11 C 3.779800 2.434797 2.811898 4.299483 2.150910 12 H 4.728037 3.414458 2.164556 2.678770 4.964610 13 H 5.400529 3.897323 3.420728 4.642621 4.300771 14 H 4.635391 3.419563 3.900150 5.387644 2.475915 15 S 2.680285 3.066049 2.761419 1.823820 5.036711 16 O 1.427999 2.478973 2.907773 2.622063 4.060025 17 O 3.083863 3.377995 3.194325 2.669782 5.086731 18 H 1.111384 2.161507 3.248846 3.742675 2.760535 19 H 3.452590 3.059341 2.136718 1.109921 5.139162 6 7 8 9 10 6 H 0.000000 7 C 2.777735 0.000000 8 C 4.512302 2.786157 0.000000 9 H 4.912962 4.559289 2.632601 0.000000 10 C 4.827516 2.416127 1.394083 4.010575 0.000000 11 C 4.118103 1.394373 2.417960 4.801790 1.399148 12 H 5.436988 3.874870 1.088737 2.399704 2.150708 13 H 5.895795 3.403857 2.155708 4.692774 1.088776 14 H 4.841841 2.156428 3.405184 5.868065 2.161517 15 S 3.550849 4.441964 4.027461 2.424968 5.147299 16 O 1.985833 3.743139 4.314207 3.615401 5.139798 17 O 4.129212 4.548299 4.274424 2.938242 5.243645 18 H 1.813948 2.816672 4.425337 4.617787 4.775761 19 H 3.988109 4.293733 2.995195 1.772630 4.247377 11 12 13 14 15 11 C 0.000000 12 H 3.402226 0.000000 13 H 2.161025 2.475409 0.000000 14 H 1.088258 4.301316 2.491680 0.000000 15 S 5.317694 4.371086 6.110511 6.364573 0.000000 16 O 4.911148 4.967471 6.205880 5.865795 1.694379 17 O 5.361055 4.643672 6.158987 6.336956 1.462634 18 H 4.120323 5.326697 5.837189 4.867094 3.051350 19 H 4.774421 3.088424 5.063841 5.838789 2.399753 16 17 18 19 16 O 0.000000 17 O 2.591085 0.000000 18 H 2.056312 2.954458 0.000000 19 H 2.866074 3.577790 4.346579 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518692 1.692317 0.202762 2 6 0 -0.653599 0.748973 0.128813 3 6 0 -0.548312 -0.643847 0.287973 4 6 0 0.736861 -1.311844 0.631990 5 1 0 -1.991084 2.398499 -0.287430 6 1 0 0.351903 2.495024 0.952235 7 6 0 -1.905182 1.319477 -0.161080 8 6 0 -1.698660 -1.442258 0.143615 9 1 0 0.770518 -2.349271 0.248844 10 6 0 -2.934878 -0.866190 -0.145137 11 6 0 -3.040517 0.520986 -0.294133 12 1 0 -1.622913 -2.522543 0.255844 13 1 0 -3.816191 -1.495685 -0.256742 14 1 0 -4.003853 0.975170 -0.517750 15 16 0 2.188390 -0.395943 0.015134 16 8 0 1.742565 1.109597 0.651930 17 8 0 2.120081 -0.364090 -1.445557 18 1 0 0.711528 2.149348 -0.791779 19 1 0 0.838259 -1.385184 1.734833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1132063 0.7463964 0.6245609 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 343.4286110915 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001727 0.001868 -0.000754 Ang= -0.30 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) = -0.779396786414E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007061 -0.000595756 0.000775859 2 6 0.000688476 0.000050507 -0.000378853 3 6 -0.000643799 0.000405081 -0.000149588 4 6 0.000780093 0.000350363 0.000067582 5 1 0.000049518 0.000013500 0.000006367 6 1 -0.000038608 0.000168449 0.000061451 7 6 -0.000163338 -0.000093529 -0.000044964 8 6 -0.000320312 -0.000002214 0.000040672 9 1 0.000163463 -0.000055996 -0.000183733 10 6 0.000170501 -0.000333358 0.000168034 11 6 0.000156673 0.000453929 -0.000079962 12 1 0.000036684 -0.000000010 0.000056213 13 1 -0.000054241 0.000032971 0.000002087 14 1 -0.000031693 -0.000036437 0.000011654 15 16 -0.000706551 0.001992737 0.000667289 16 8 0.000131162 -0.002074345 -0.000822483 17 8 -0.000143733 -0.000082680 -0.000072078 18 1 0.000049850 0.000011166 -0.000165977 19 1 -0.000131206 -0.000204378 0.000040432 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074345 RMS 0.000488597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002104251 RMS 0.000264319 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 19 20 21 DE= -3.80D-05 DEPred=-2.79D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 1.3326D+00 5.5321D-01 Trust test= 1.36D+00 RLast= 1.84D-01 DXMaxT set to 7.92D-01 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00062 0.00679 0.01453 0.01591 0.01796 Eigenvalues --- 0.01828 0.02043 0.02071 0.02097 0.02305 Eigenvalues --- 0.02394 0.04970 0.05113 0.06400 0.07265 Eigenvalues --- 0.07451 0.09753 0.11485 0.11593 0.12566 Eigenvalues --- 0.14263 0.16001 0.16006 0.16021 0.16277 Eigenvalues --- 0.19480 0.20274 0.21695 0.22002 0.22933 Eigenvalues --- 0.24442 0.24882 0.30012 0.34773 0.34814 Eigenvalues --- 0.34880 0.35087 0.35533 0.35623 0.35775 Eigenvalues --- 0.36275 0.37001 0.37708 0.40458 0.45459 Eigenvalues --- 0.47402 0.51626 0.56376 0.60378 0.69136 Eigenvalues --- 1.09290 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.07156824D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.07627 -0.79449 -0.68787 0.41920 -0.01311 Iteration 1 RMS(Cart)= 0.03180570 RMS(Int)= 0.00057878 Iteration 2 RMS(Cart)= 0.00071742 RMS(Int)= 0.00011793 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00011793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84693 -0.00067 0.00016 -0.00077 -0.00062 2.84631 R2 2.09910 0.00018 -0.00048 0.00042 -0.00006 2.09904 R3 2.69853 -0.00062 -0.00223 0.00028 -0.00195 2.69658 R4 2.10021 0.00017 -0.00039 0.00076 0.00037 2.10058 R5 2.65664 -0.00035 0.00088 -0.00098 -0.00018 2.65645 R6 2.65637 -0.00003 -0.00083 0.00032 -0.00053 2.65584 R7 2.81324 0.00056 0.00033 0.00055 0.00086 2.81410 R8 2.66016 0.00013 0.00001 0.00086 0.00084 2.66100 R9 2.09085 0.00010 0.00168 0.00003 0.00172 2.09257 R10 3.44652 -0.00033 -0.00047 -0.00123 -0.00172 3.44480 R11 2.09745 0.00001 0.00050 -0.00006 0.00044 2.09789 R12 2.05940 0.00000 -0.00012 0.00003 -0.00009 2.05931 R13 2.63498 -0.00019 -0.00035 0.00029 -0.00003 2.63495 R14 2.63443 -0.00010 -0.00053 0.00033 -0.00017 2.63426 R15 2.05742 0.00002 -0.00011 0.00021 0.00011 2.05752 R16 2.64401 0.00033 -0.00053 0.00075 0.00028 2.64429 R17 2.05749 0.00002 -0.00008 0.00022 0.00014 2.05762 R18 2.05651 0.00001 -0.00017 0.00019 0.00002 2.05653 R19 3.20191 -0.00210 -0.00247 -0.00250 -0.00490 3.19702 R20 2.76398 0.00007 -0.00006 0.00042 0.00036 2.76434 A1 1.94849 -0.00002 0.00187 0.00055 0.00250 1.95099 A2 2.01178 0.00016 -0.00392 -0.00053 -0.00486 2.00692 A3 1.92686 -0.00005 -0.00221 0.00064 -0.00146 1.92540 A4 1.78375 0.00004 0.00047 -0.00030 0.00035 1.78410 A5 1.90992 0.00001 0.00019 -0.00034 -0.00018 1.90975 A6 1.87609 -0.00015 0.00402 -0.00012 0.00397 1.88007 A7 2.16101 -0.00008 -0.00256 0.00076 -0.00214 2.15887 A8 2.03624 -0.00001 0.00101 -0.00031 0.00099 2.03723 A9 2.08533 0.00009 0.00138 -0.00033 0.00112 2.08645 A10 2.13575 -0.00036 0.00487 0.00027 0.00477 2.14052 A11 2.08187 0.00008 -0.00175 0.00033 -0.00137 2.08051 A12 2.06538 0.00028 -0.00323 -0.00060 -0.00354 2.06184 A13 1.94654 0.00008 -0.00301 -0.00104 -0.00391 1.94263 A14 1.96445 0.00002 0.00925 0.00170 0.01057 1.97502 A15 1.91572 -0.00010 -0.00292 -0.00014 -0.00300 1.91272 A16 1.90661 -0.00008 -0.00299 -0.00128 -0.00410 1.90251 A17 1.85391 0.00000 0.00052 -0.00005 0.00043 1.85434 A18 1.87186 0.00008 -0.00130 0.00078 -0.00046 1.87140 A19 2.08971 -0.00003 0.00038 -0.00059 -0.00017 2.08954 A20 2.10857 -0.00004 -0.00050 0.00051 -0.00007 2.10850 A21 2.08490 0.00007 0.00012 0.00009 0.00024 2.08514 A22 2.10775 -0.00009 0.00058 0.00014 0.00064 2.10839 A23 2.08903 0.00000 -0.00021 -0.00018 -0.00036 2.08867 A24 2.08640 0.00010 -0.00036 0.00005 -0.00028 2.08612 A25 2.09289 -0.00004 0.00042 -0.00047 -0.00004 2.09285 A26 2.09452 0.00008 -0.00023 0.00048 0.00024 2.09476 A27 2.09577 -0.00003 -0.00018 -0.00001 -0.00020 2.09557 A28 2.08991 0.00001 -0.00015 -0.00017 -0.00030 2.08962 A29 2.09598 0.00004 -0.00002 0.00036 0.00034 2.09632 A30 2.09728 -0.00005 0.00017 -0.00020 -0.00003 2.09725 A31 1.68071 -0.00001 0.00537 0.00190 0.00691 1.68762 A32 1.88761 -0.00023 -0.00442 -0.00021 -0.00470 1.88291 A33 1.92164 -0.00004 -0.00192 -0.00071 -0.00252 1.91912 A34 2.05995 0.00046 -0.00333 -0.00007 -0.00379 2.05616 D1 -2.18581 0.00006 -0.05296 -0.00101 -0.05390 -2.23971 D2 0.99348 -0.00001 -0.04841 -0.00455 -0.05288 0.94060 D3 -0.16088 0.00020 -0.05363 -0.00137 -0.05492 -0.21580 D4 3.01840 0.00014 -0.04908 -0.00491 -0.05390 2.96450 D5 1.96869 0.00009 -0.05293 -0.00141 -0.05436 1.91434 D6 -1.13521 0.00003 -0.04838 -0.00495 -0.05334 -1.18855 D7 0.77440 0.00002 0.04401 0.00250 0.04651 0.82090 D8 2.89119 0.00012 0.04452 0.00268 0.04720 2.93839 D9 -1.38224 0.00008 0.04649 0.00212 0.04870 -1.33353 D10 0.06835 0.00000 0.01375 -0.00501 0.00880 0.07715 D11 -3.09455 -0.00004 0.00734 -0.00484 0.00253 -3.09202 D12 -3.11193 0.00006 0.00906 -0.00137 0.00775 -3.10418 D13 0.00835 0.00003 0.00265 -0.00121 0.00149 0.00983 D14 -0.03366 0.00004 -0.00587 0.00220 -0.00371 -0.03736 D15 3.10401 0.00004 -0.00735 0.00493 -0.00248 3.10152 D16 -3.13927 -0.00002 -0.00145 -0.00121 -0.00266 3.14125 D17 -0.00161 -0.00001 -0.00294 0.00152 -0.00144 -0.00305 D18 -2.65792 0.00016 0.03063 0.01044 0.04112 -2.61679 D19 -0.50783 0.00014 0.03130 0.00923 0.04063 -0.46720 D20 1.57555 0.00018 0.03366 0.01122 0.04484 1.62039 D21 0.50479 0.00020 0.03695 0.01027 0.04730 0.55209 D22 2.65488 0.00017 0.03763 0.00906 0.04680 2.70169 D23 -1.54493 0.00021 0.03999 0.01105 0.05102 -1.49391 D24 -0.00747 -0.00002 -0.00049 0.00026 -0.00026 -0.00773 D25 3.13119 0.00003 0.00074 0.00015 0.00088 3.13208 D26 3.11367 -0.00006 -0.00653 0.00043 -0.00614 3.10754 D27 -0.03085 -0.00001 -0.00530 0.00031 -0.00500 -0.03585 D28 0.88534 -0.00014 -0.03468 -0.00653 -0.04131 0.84404 D29 -1.09704 -0.00004 -0.03366 -0.00648 -0.04012 -1.13717 D30 3.05758 -0.00007 -0.03423 -0.00763 -0.04195 3.01564 D31 1.07519 0.00003 -0.03321 -0.00757 -0.04076 1.03443 D32 -1.22336 -0.00007 -0.03580 -0.00792 -0.04374 -1.26710 D33 3.07744 0.00003 -0.03478 -0.00786 -0.04255 3.03488 D34 -0.00617 0.00000 0.00100 -0.00086 0.00013 -0.00604 D35 3.14055 -0.00001 0.00054 -0.00147 -0.00092 3.13963 D36 3.13151 0.00001 -0.00048 0.00185 0.00134 3.13285 D37 -0.00496 0.00000 -0.00094 0.00125 0.00030 -0.00466 D38 -0.00028 0.00001 -0.00145 0.00039 -0.00105 -0.00132 D39 3.13882 0.00003 -0.00069 0.00041 -0.00027 3.13855 D40 -3.13894 -0.00004 -0.00269 0.00051 -0.00219 -3.14113 D41 0.00016 -0.00002 -0.00193 0.00053 -0.00141 -0.00125 D42 0.00710 0.00000 0.00120 -0.00010 0.00112 0.00821 D43 -3.13963 0.00001 0.00166 0.00050 0.00216 -3.13747 D44 -3.13200 -0.00002 0.00045 -0.00012 0.00034 -3.13167 D45 0.00446 -0.00001 0.00090 0.00049 0.00139 0.00584 D46 -1.06860 0.00004 -0.00220 0.00122 -0.00070 -1.06931 D47 0.88568 -0.00022 -0.00523 0.00163 -0.00351 0.88217 Item Value Threshold Converged? Maximum Force 0.002104 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.122489 0.001800 NO RMS Displacement 0.031781 0.001200 NO Predicted change in Energy=-2.180676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325951 0.998791 -0.424627 2 6 0 -1.388236 -0.068490 -0.391310 3 6 0 -1.176448 -1.364153 0.111175 4 6 0 0.102879 -1.778413 0.750947 5 1 0 -2.804817 1.269334 -1.331987 6 1 0 -0.678356 1.945672 0.036915 7 6 0 -2.637376 0.265673 -0.941914 8 6 0 -2.219839 -2.307196 0.041409 9 1 0 0.298955 -2.857290 0.596745 10 6 0 -3.454355 -1.966463 -0.509121 11 6 0 -3.666872 -0.673008 -0.998855 12 1 0 -2.061185 -3.315567 0.420205 13 1 0 -4.251415 -2.706578 -0.559261 14 1 0 -4.630276 -0.401454 -1.425983 15 16 0 1.540401 -0.823843 0.163305 16 8 0 0.844547 0.708272 0.338116 17 8 0 1.731292 -1.126648 -1.255051 18 1 0 -0.007685 1.194019 -1.471625 19 1 0 0.035535 -1.628816 1.848912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506203 0.000000 3 C 2.567866 1.405734 0.000000 4 C 3.046101 2.540081 1.489160 0.000000 5 H 2.653540 2.163643 3.416074 4.699157 0.000000 6 H 1.110762 2.178108 3.347918 3.871560 2.617855 7 C 2.479463 1.405412 2.428918 3.814848 1.089738 8 C 3.838431 2.427058 1.408141 2.485573 3.875562 9 H 4.037706 3.405917 2.154542 1.107340 5.512027 10 C 4.311239 2.808030 2.436473 3.778498 3.401380 11 C 3.779736 2.434489 2.812838 4.300552 2.151002 12 H 4.726359 3.413931 2.164780 2.674960 4.964321 13 H 5.399737 3.896859 3.421550 4.640906 4.300886 14 H 4.635798 3.419392 3.901099 5.388674 2.476422 15 S 2.674122 3.074910 2.770546 1.822909 5.049575 16 O 1.426970 2.474013 2.903596 2.627566 4.052394 17 O 3.072351 3.405466 3.221480 2.664686 5.130588 18 H 1.111581 2.160308 3.227307 3.713139 2.801628 19 H 3.493418 3.079016 2.135107 1.110153 5.156064 6 7 8 9 10 6 H 0.000000 7 C 2.760120 0.000000 8 C 4.523613 2.785842 0.000000 9 H 4.933253 4.554384 2.637295 0.000000 10 C 4.827952 2.416029 1.393991 4.012960 0.000000 11 C 4.106280 1.394355 2.417979 4.800501 1.399295 12 H 5.453418 3.874616 1.088793 2.410694 2.150500 13 H 5.896236 3.403795 2.155832 4.697333 1.088847 14 H 4.823561 2.156625 3.405187 5.866846 2.161638 15 S 3.550925 4.456723 4.044082 2.421563 5.167720 16 O 1.985223 3.736062 4.309471 3.616323 5.133476 17 O 4.112751 4.595854 4.322723 2.911333 5.305905 18 H 1.813966 2.838608 4.409240 4.559089 4.774369 19 H 4.070619 4.303749 2.968835 1.773827 4.225359 11 12 13 14 15 11 C 0.000000 12 H 3.402217 0.000000 13 H 2.161097 2.475344 0.000000 14 H 1.088268 4.301244 2.491654 0.000000 15 S 5.337515 4.387039 6.132856 6.386040 0.000000 16 O 4.903909 4.964000 6.199622 5.858091 1.691788 17 O 5.423246 4.688361 6.226803 6.405051 1.462827 18 H 4.135088 5.303985 5.835778 4.890396 3.023464 19 H 4.767721 3.046731 5.033767 5.831051 2.398724 16 17 18 19 16 O 0.000000 17 O 2.586779 0.000000 18 H 2.058497 2.907996 0.000000 19 H 2.898100 3.572443 4.358467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515032 1.685493 0.175344 2 6 0 -0.660304 0.745582 0.113700 3 6 0 -0.552984 -0.648093 0.262837 4 6 0 0.732135 -1.323964 0.593391 5 1 0 -2.001550 2.399393 -0.270121 6 1 0 0.341345 2.516236 0.891927 7 6 0 -1.914983 1.319292 -0.154290 8 6 0 -1.706584 -1.444326 0.128376 9 1 0 0.772252 -2.343996 0.164292 10 6 0 -2.946031 -0.865641 -0.140152 11 6 0 -3.052816 0.522802 -0.277442 12 1 0 -1.630612 -2.525361 0.233555 13 1 0 -3.829361 -1.493687 -0.244443 14 1 0 -4.019065 0.979229 -0.483275 15 16 0 2.196519 -0.389464 0.040863 16 8 0 1.723137 1.108381 0.668969 17 8 0 2.176675 -0.346582 -1.421201 18 1 0 0.727273 2.104660 -0.832062 19 1 0 0.816136 -1.446322 1.693579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1330663 0.7413378 0.6195267 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 343.2748635611 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002334 0.002201 -0.000795 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) = -0.779740329752E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.000397067 -0.000234124 0.000334085 2 6 0.000885327 -0.000174722 -0.000145916 3 6 -0.000864478 0.000370039 -0.000044985 4 6 0.000545168 0.000085759 0.000244645 5 1 0.000032638 0.000023750 -0.000047511 6 1 -0.000015407 0.000126451 0.000063633 7 6 -0.000389961 -0.000143152 -0.000114904 8 6 -0.000196865 0.000030918 0.000081728 9 1 0.000107351 0.000083916 -0.000103063 10 6 0.000151498 -0.000216061 0.000095517 11 6 0.000165335 0.000347468 -0.000058592 12 1 0.000037142 0.000005285 0.000021568 13 1 -0.000014399 0.000050745 0.000017546 14 1 0.000001291 -0.000040346 -0.000009457 15 16 -0.000377583 0.001155692 0.000644914 16 8 0.000352590 -0.001282548 -0.000318492 17 8 0.000002852 -0.000055841 -0.000463777 18 1 0.000065176 0.000117132 -0.000182409 19 1 -0.000090609 -0.000250363 -0.000014531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282548 RMS 0.000351393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155684 RMS 0.000165428 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 20 21 22 DE= -3.44D-05 DEPred=-2.18D-05 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-01 DXNew= 1.3326D+00 6.5502D-01 Trust test= 1.58D+00 RLast= 2.18D-01 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00063 0.00562 0.01448 0.01590 0.01797 Eigenvalues --- 0.01829 0.02051 0.02077 0.02081 0.02308 Eigenvalues --- 0.02384 0.04911 0.05102 0.06419 0.07259 Eigenvalues --- 0.07402 0.09776 0.11515 0.11614 0.12533 Eigenvalues --- 0.13569 0.16001 0.16007 0.16021 0.16242 Eigenvalues --- 0.19701 0.20139 0.21652 0.22002 0.22942 Eigenvalues --- 0.24522 0.24828 0.29804 0.34772 0.34815 Eigenvalues --- 0.34877 0.35086 0.35464 0.35705 0.35779 Eigenvalues --- 0.36243 0.36819 0.37447 0.40655 0.44413 Eigenvalues --- 0.46826 0.50913 0.51815 0.59023 0.65083 Eigenvalues --- 1.09769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.31091464D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90493 -1.14001 -0.14776 0.57610 -0.19325 Iteration 1 RMS(Cart)= 0.01429436 RMS(Int)= 0.00014435 Iteration 2 RMS(Cart)= 0.00014981 RMS(Int)= 0.00007256 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84631 -0.00037 -0.00123 -0.00011 -0.00126 2.84505 R2 2.09904 0.00014 0.00029 -0.00008 0.00021 2.09925 R3 2.69658 -0.00004 -0.00102 0.00077 -0.00019 2.69640 R4 2.10058 0.00021 0.00073 0.00000 0.00074 2.10132 R5 2.65645 -0.00027 -0.00079 0.00030 -0.00043 2.65602 R6 2.65584 0.00023 0.00040 0.00040 0.00082 2.65666 R7 2.81410 0.00054 0.00084 0.00018 0.00097 2.81507 R8 2.66100 0.00000 0.00065 -0.00026 0.00039 2.66139 R9 2.09257 -0.00005 0.00066 0.00013 0.00078 2.09335 R10 3.44480 -0.00002 -0.00058 0.00080 0.00016 3.44496 R11 2.09789 -0.00004 0.00007 -0.00034 -0.00027 2.09762 R12 2.05931 0.00003 0.00000 0.00005 0.00005 2.05935 R13 2.63495 -0.00023 -0.00013 -0.00079 -0.00093 2.63402 R14 2.63426 -0.00013 -0.00019 -0.00065 -0.00086 2.63340 R15 2.05752 0.00001 0.00010 -0.00008 0.00002 2.05754 R16 2.64429 0.00018 0.00046 0.00008 0.00051 2.64479 R17 2.05762 -0.00002 0.00012 -0.00017 -0.00006 2.05757 R18 2.05653 -0.00001 0.00007 -0.00012 -0.00005 2.05648 R19 3.19702 -0.00116 -0.00489 -0.00215 -0.00707 3.18994 R20 2.76434 0.00046 0.00026 0.00030 0.00056 2.76490 A1 1.95099 0.00001 0.00198 -0.00108 0.00080 1.95178 A2 2.00692 -0.00002 -0.00282 0.00067 -0.00176 2.00515 A3 1.92540 0.00008 0.00004 0.00094 0.00090 1.92629 A4 1.78410 0.00007 -0.00052 0.00066 0.00002 1.78412 A5 1.90975 -0.00004 -0.00021 -0.00033 -0.00051 1.90923 A6 1.88007 -0.00010 0.00155 -0.00094 0.00050 1.88056 A7 2.15887 0.00011 -0.00089 0.00070 0.00009 2.15896 A8 2.03723 -0.00005 0.00066 -0.00039 0.00006 2.03729 A9 2.08645 -0.00006 0.00028 -0.00026 -0.00005 2.08640 A10 2.14052 -0.00024 0.00156 0.00062 0.00234 2.14286 A11 2.08051 0.00013 -0.00033 0.00017 -0.00016 2.08034 A12 2.06184 0.00011 -0.00129 -0.00073 -0.00214 2.05970 A13 1.94263 0.00005 -0.00187 -0.00074 -0.00263 1.94000 A14 1.97502 -0.00004 0.00429 0.00060 0.00496 1.97998 A15 1.91272 -0.00001 -0.00113 0.00039 -0.00077 1.91195 A16 1.90251 -0.00005 -0.00207 -0.00096 -0.00308 1.89943 A17 1.85434 -0.00005 0.00019 -0.00023 -0.00003 1.85431 A18 1.87140 0.00010 0.00043 0.00096 0.00138 1.87278 A19 2.08954 -0.00002 -0.00041 0.00006 -0.00037 2.08917 A20 2.10850 -0.00002 0.00007 -0.00008 0.00004 2.10854 A21 2.08514 0.00003 0.00034 0.00001 0.00033 2.08547 A22 2.10839 -0.00006 0.00030 -0.00016 0.00017 2.10856 A23 2.08867 -0.00001 -0.00051 -0.00008 -0.00060 2.08807 A24 2.08612 0.00007 0.00020 0.00024 0.00043 2.08655 A25 2.09285 -0.00001 -0.00015 0.00022 0.00006 2.09291 A26 2.09476 0.00004 0.00060 -0.00009 0.00051 2.09527 A27 2.09557 -0.00003 -0.00045 -0.00012 -0.00057 2.09500 A28 2.08962 0.00001 -0.00017 0.00013 -0.00003 2.08958 A29 2.09632 0.00003 0.00063 -0.00008 0.00055 2.09687 A30 2.09725 -0.00004 -0.00046 -0.00005 -0.00051 2.09673 A31 1.68762 -0.00001 0.00299 0.00221 0.00531 1.69293 A32 1.88291 0.00001 -0.00259 -0.00073 -0.00328 1.87964 A33 1.91912 -0.00007 -0.00019 0.00034 0.00011 1.91923 A34 2.05616 0.00025 -0.00088 0.00283 0.00222 2.05838 D1 -2.23971 0.00010 -0.01803 0.00676 -0.01132 -2.25102 D2 0.94060 0.00006 -0.01966 0.00511 -0.01460 0.92600 D3 -0.21580 0.00018 -0.01918 0.00730 -0.01191 -0.22771 D4 2.96450 0.00014 -0.02081 0.00564 -0.01519 2.94931 D5 1.91434 0.00010 -0.01915 0.00727 -0.01184 1.90249 D6 -1.18855 0.00006 -0.02078 0.00562 -0.01512 -1.20367 D7 0.82090 0.00004 0.01781 -0.00727 0.01058 0.83149 D8 2.93839 0.00008 0.01836 -0.00778 0.01063 2.94902 D9 -1.33353 0.00003 0.01852 -0.00822 0.01026 -1.32328 D10 0.07715 -0.00007 -0.00087 -0.00611 -0.00701 0.07014 D11 -3.09202 -0.00004 -0.00207 -0.00368 -0.00577 -3.09778 D12 -3.10418 -0.00003 0.00080 -0.00442 -0.00364 -3.10783 D13 0.00983 0.00000 -0.00040 -0.00199 -0.00240 0.00744 D14 -0.03736 0.00005 0.00094 0.00395 0.00491 -0.03246 D15 3.10152 0.00003 0.00175 0.00204 0.00381 3.10533 D16 3.14125 0.00001 -0.00057 0.00235 0.00177 -3.14017 D17 -0.00305 -0.00001 0.00024 0.00043 0.00067 -0.00238 D18 -2.61679 0.00017 0.02198 0.00682 0.02878 -2.58801 D19 -0.46720 0.00011 0.02101 0.00543 0.02640 -0.44080 D20 1.62039 0.00021 0.02355 0.00731 0.03087 1.65125 D21 0.55209 0.00014 0.02315 0.00441 0.02752 0.57962 D22 2.70169 0.00008 0.02217 0.00301 0.02514 2.72683 D23 -1.49391 0.00017 0.02472 0.00489 0.02961 -1.46430 D24 -0.00773 0.00000 0.00057 0.00153 0.00212 -0.00561 D25 3.13208 0.00000 -0.00038 0.00187 0.00150 3.13357 D26 3.10754 0.00002 -0.00049 0.00387 0.00337 3.11091 D27 -0.03585 0.00003 -0.00143 0.00421 0.00275 -0.03309 D28 0.84404 -0.00004 -0.01935 -0.00480 -0.02414 0.81990 D29 -1.13717 0.00004 -0.01962 -0.00587 -0.02550 -1.16267 D30 3.01564 -0.00004 -0.02030 -0.00607 -0.02636 2.98928 D31 1.03443 0.00004 -0.02057 -0.00714 -0.02772 1.00671 D32 -1.26710 -0.00007 -0.02088 -0.00632 -0.02721 -1.29431 D33 3.03488 0.00001 -0.02116 -0.00739 -0.02857 3.00631 D34 -0.00604 0.00002 -0.00025 0.00162 0.00139 -0.00466 D35 3.13963 0.00001 -0.00023 0.00095 0.00071 3.14034 D36 3.13285 -0.00001 0.00056 -0.00029 0.00029 3.13314 D37 -0.00466 -0.00001 0.00057 -0.00096 -0.00038 -0.00504 D38 -0.00132 0.00001 -0.00057 0.00051 -0.00007 -0.00139 D39 3.13855 0.00001 -0.00075 0.00059 -0.00017 3.13838 D40 -3.14113 0.00000 0.00038 0.00018 0.00055 -3.14058 D41 -0.00125 0.00001 0.00020 0.00025 0.00045 -0.00080 D42 0.00821 -0.00002 0.00041 -0.00209 -0.00169 0.00653 D43 -3.13747 -0.00001 0.00040 -0.00141 -0.00101 -3.13847 D44 -3.13167 -0.00002 0.00059 -0.00216 -0.00158 -3.13325 D45 0.00584 -0.00002 0.00058 -0.00148 -0.00091 0.00494 D46 -1.06931 -0.00006 0.00078 0.00581 0.00644 -1.06286 D47 0.88217 -0.00008 -0.00082 0.00608 0.00520 0.88738 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.064404 0.001800 NO RMS Displacement 0.014295 0.001200 NO Predicted change in Energy=-9.254807D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326880 0.997614 -0.430824 2 6 0 -1.388682 -0.069159 -0.396064 3 6 0 -1.177193 -1.363776 0.108603 4 6 0 0.104081 -1.782907 0.742469 5 1 0 -2.805686 1.268047 -1.337394 6 1 0 -0.682607 1.949280 0.018433 7 6 0 -2.639305 0.265422 -0.944147 8 6 0 -2.223199 -2.304752 0.046293 9 1 0 0.306435 -2.857078 0.562664 10 6 0 -3.458491 -1.963658 -0.501111 11 6 0 -3.670020 -0.671511 -0.995471 12 1 0 -2.064814 -3.311974 0.428280 13 1 0 -4.257616 -2.701852 -0.545772 14 1 0 -4.634214 -0.400436 -1.421056 15 16 0 1.541809 -0.811655 0.183077 16 8 0 0.835858 0.713035 0.345718 17 8 0 1.758855 -1.113269 -1.232073 18 1 0 0.001231 1.183158 -1.476958 19 1 0 0.031238 -1.660688 1.843326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505536 0.000000 3 C 2.567134 1.405507 0.000000 4 C 3.048547 2.541954 1.489672 0.000000 5 H 2.653203 2.163822 3.416049 4.701159 0.000000 6 H 1.110875 2.178175 3.350983 3.882310 2.609562 7 C 2.479297 1.405843 2.429061 3.816607 1.089763 8 C 3.837875 2.426926 1.408348 2.484595 3.875406 9 H 4.030726 3.400746 2.153433 1.107755 5.505650 10 C 4.310576 2.807894 2.436376 3.777709 3.401388 11 C 3.779073 2.434465 2.812898 4.301102 2.150784 12 H 4.725571 3.413582 2.164610 2.672240 4.964181 13 H 5.399069 3.896699 3.421646 4.639874 4.300565 14 H 4.635541 3.419625 3.901137 5.389203 2.476762 15 S 2.672513 3.078065 2.775493 1.822996 5.053485 16 O 1.426871 2.471972 2.902024 2.631090 4.049908 17 O 3.073779 3.419951 3.237366 2.661862 5.149446 18 H 1.111971 2.160669 3.223284 3.705938 2.811667 19 H 3.516614 3.092573 2.134884 1.110013 5.171326 6 7 8 9 10 6 H 0.000000 7 C 2.755105 0.000000 8 C 4.524488 2.785661 0.000000 9 H 4.937152 4.549491 2.640217 0.000000 10 C 4.825614 2.415812 1.393536 4.013039 0.000000 11 C 4.101364 1.393862 2.417859 4.797571 1.399565 12 H 5.455205 3.874449 1.088805 2.418224 2.150363 13 H 5.893390 3.403285 2.155710 4.699286 1.088818 14 H 4.817520 2.156496 3.404780 5.863467 2.161547 15 S 3.549352 4.462336 4.052571 2.419503 5.176701 16 O 1.985234 3.733747 4.307496 3.615669 5.130618 17 O 4.111412 4.618170 4.348632 2.893350 5.336494 18 H 1.814048 2.845796 4.408389 4.536157 4.777490 19 H 4.107515 4.314128 2.954087 1.774029 4.215019 11 12 13 14 15 11 C 0.000000 12 H 3.402323 0.000000 13 H 2.160968 2.475764 0.000000 14 H 1.088243 4.301036 2.490875 0.000000 15 S 5.345258 4.395390 6.143077 6.394186 0.000000 16 O 4.900887 4.961997 6.196748 5.855169 1.688046 17 O 5.451955 4.712909 6.260393 6.435462 1.463123 18 H 4.141221 5.301385 5.839365 4.898801 3.018008 19 H 4.768286 3.020353 5.018574 5.831884 2.399815 16 17 18 19 16 O 0.000000 17 O 2.583938 0.000000 18 H 2.059069 2.902204 0.000000 19 H 2.919727 3.569651 4.371801 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512015 1.683207 0.168667 2 6 0 -0.663032 0.744023 0.106732 3 6 0 -0.555915 -0.649722 0.253193 4 6 0 0.729995 -1.330600 0.572508 5 1 0 -2.004766 2.399267 -0.270148 6 1 0 0.335439 2.519488 0.878243 7 6 0 -1.918965 1.319028 -0.154796 8 6 0 -1.711397 -1.444709 0.125520 9 1 0 0.772832 -2.338719 0.115362 10 6 0 -2.951336 -0.865005 -0.136086 11 6 0 -3.057554 0.523767 -0.273230 12 1 0 -1.635410 -2.525807 0.230158 13 1 0 -3.836163 -1.491702 -0.235375 14 1 0 -4.024564 0.980485 -0.474660 15 16 0 2.199686 -0.385744 0.052346 16 8 0 1.715351 1.106883 0.674427 17 8 0 2.204175 -0.339754 -1.410046 18 1 0 0.731632 2.095401 -0.840464 19 1 0 0.806942 -1.483470 1.669249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1417139 0.7388993 0.6171655 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 343.1866312349 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001210 0.001033 -0.000314 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779952238921E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243108 0.000010402 -0.000049118 2 6 0.000494169 -0.000332448 0.000027069 3 6 -0.000455338 0.000450817 -0.000071127 4 6 0.000251172 0.000052097 0.000223339 5 1 0.000016250 0.000034545 -0.000000922 6 1 -0.000000815 0.000068657 0.000057546 7 6 -0.000050898 -0.000055405 -0.000162718 8 6 -0.000056665 -0.000084500 0.000096167 9 1 0.000070402 0.000093186 -0.000049816 10 6 -0.000053891 -0.000141464 0.000008548 11 6 -0.000011285 0.000166523 -0.000023817 12 1 0.000001157 -0.000019127 0.000024242 13 1 -0.000016952 0.000008380 0.000024498 14 1 -0.000011672 -0.000009249 -0.000022634 15 16 -0.000038340 0.000183997 0.000449220 16 8 0.000071697 -0.000278293 0.000028927 17 8 0.000038939 -0.000041040 -0.000484240 18 1 0.000004013 0.000080181 -0.000041314 19 1 -0.000008835 -0.000187256 -0.000033849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494169 RMS 0.000171805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482599 RMS 0.000087245 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 20 21 22 23 DE= -2.12D-05 DEPred=-9.25D-06 R= 2.29D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.3326D+00 3.1206D-01 Trust test= 2.29D+00 RLast= 1.04D-01 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00069 0.00400 0.01365 0.01543 0.01782 Eigenvalues --- 0.01828 0.01869 0.02061 0.02090 0.02191 Eigenvalues --- 0.02375 0.04836 0.05092 0.06426 0.07277 Eigenvalues --- 0.07371 0.09802 0.11540 0.11596 0.12447 Eigenvalues --- 0.13686 0.16001 0.16011 0.16024 0.16236 Eigenvalues --- 0.19725 0.20063 0.21818 0.22002 0.22951 Eigenvalues --- 0.24248 0.24821 0.29640 0.34778 0.34813 Eigenvalues --- 0.34881 0.35089 0.35400 0.35691 0.35806 Eigenvalues --- 0.36282 0.36973 0.37327 0.41031 0.44069 Eigenvalues --- 0.46467 0.48229 0.51663 0.59086 0.66748 Eigenvalues --- 1.09279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.96933237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79032 -0.65767 -0.60215 0.51534 -0.04583 Iteration 1 RMS(Cart)= 0.00973323 RMS(Int)= 0.00010135 Iteration 2 RMS(Cart)= 0.00006394 RMS(Int)= 0.00008532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84505 -0.00010 -0.00125 0.00014 -0.00105 2.84400 R2 2.09925 0.00008 0.00040 -0.00005 0.00035 2.09960 R3 2.69640 0.00009 0.00006 -0.00010 0.00000 2.69640 R4 2.10132 0.00005 0.00071 -0.00024 0.00047 2.10179 R5 2.65602 -0.00026 -0.00059 -0.00053 -0.00105 2.65497 R6 2.65666 0.00011 0.00059 0.00018 0.00080 2.65745 R7 2.81507 0.00034 0.00100 0.00023 0.00120 2.81627 R8 2.66139 0.00015 0.00047 0.00024 0.00073 2.66212 R9 2.09335 -0.00007 0.00029 0.00017 0.00046 2.09381 R10 3.44496 0.00002 0.00002 -0.00039 -0.00041 3.44455 R11 2.09762 -0.00005 -0.00034 -0.00004 -0.00038 2.09724 R12 2.05935 0.00003 0.00005 0.00008 0.00012 2.05948 R13 2.63402 0.00000 -0.00076 0.00027 -0.00050 2.63351 R14 2.63340 0.00007 -0.00059 0.00029 -0.00033 2.63307 R15 2.05754 0.00003 0.00007 0.00001 0.00008 2.05762 R16 2.64479 0.00014 0.00089 -0.00026 0.00059 2.64538 R17 2.05757 0.00001 0.00000 -0.00002 -0.00002 2.05755 R18 2.05648 0.00002 0.00002 0.00002 0.00004 2.05652 R19 3.18994 -0.00016 -0.00539 0.00088 -0.00455 3.18539 R20 2.76490 0.00048 0.00045 0.00053 0.00098 2.76588 A1 1.95178 0.00001 0.00002 0.00041 0.00032 1.95210 A2 2.00515 -0.00008 -0.00039 -0.00109 -0.00107 2.00408 A3 1.92629 0.00007 0.00101 0.00032 0.00125 1.92755 A4 1.78412 0.00004 0.00058 -0.00051 -0.00008 1.78404 A5 1.90923 -0.00003 -0.00054 0.00004 -0.00048 1.90875 A6 1.88056 -0.00001 -0.00079 0.00083 -0.00007 1.88049 A7 2.15896 0.00016 0.00048 0.00023 0.00101 2.15997 A8 2.03729 -0.00013 -0.00014 -0.00022 -0.00061 2.03669 A9 2.08640 -0.00002 -0.00019 -0.00001 -0.00027 2.08613 A10 2.14286 -0.00010 0.00050 0.00033 0.00105 2.14390 A11 2.08034 0.00008 0.00030 -0.00002 0.00026 2.08061 A12 2.05970 0.00002 -0.00077 -0.00030 -0.00125 2.05844 A13 1.94000 0.00002 -0.00140 -0.00061 -0.00206 1.93795 A14 1.97998 -0.00003 0.00188 0.00075 0.00280 1.98278 A15 1.91195 0.00005 0.00000 0.00046 0.00040 1.91235 A16 1.89943 -0.00005 -0.00199 -0.00046 -0.00253 1.89690 A17 1.85431 -0.00004 -0.00024 -0.00030 -0.00052 1.85379 A18 1.87278 0.00005 0.00173 0.00012 0.00182 1.87460 A19 2.08917 -0.00004 -0.00045 0.00001 -0.00047 2.08870 A20 2.10854 0.00004 0.00006 0.00012 0.00024 2.10879 A21 2.08547 0.00000 0.00039 -0.00013 0.00023 2.08570 A22 2.10856 -0.00003 -0.00014 0.00011 0.00001 2.10857 A23 2.08807 0.00001 -0.00039 0.00016 -0.00025 2.08782 A24 2.08655 0.00002 0.00054 -0.00027 0.00024 2.08679 A25 2.09291 -0.00006 -0.00007 -0.00010 -0.00018 2.09273 A26 2.09527 0.00003 0.00049 -0.00008 0.00042 2.09569 A27 2.09500 0.00002 -0.00042 0.00017 -0.00024 2.09476 A28 2.08958 -0.00002 0.00006 -0.00009 -0.00004 2.08954 A29 2.09687 0.00002 0.00042 -0.00004 0.00038 2.09725 A30 2.09673 0.00000 -0.00047 0.00013 -0.00034 2.09639 A31 1.69293 -0.00003 0.00287 0.00025 0.00332 1.69625 A32 1.87964 0.00006 -0.00206 0.00022 -0.00179 1.87785 A33 1.91923 -0.00006 0.00039 -0.00135 -0.00102 1.91820 A34 2.05838 0.00003 0.00316 -0.00184 0.00162 2.06001 D1 -2.25102 0.00008 0.00443 -0.00326 0.00112 -2.24990 D2 0.92600 0.00005 -0.00026 -0.00325 -0.00357 0.92243 D3 -0.22771 0.00008 0.00493 -0.00437 0.00053 -0.22719 D4 2.94931 0.00006 0.00024 -0.00436 -0.00416 2.94515 D5 1.90249 0.00006 0.00440 -0.00381 0.00063 1.90312 D6 -1.20367 0.00004 -0.00029 -0.00380 -0.00406 -1.20772 D7 0.83149 0.00003 -0.00357 0.00617 0.00266 0.83415 D8 2.94902 0.00003 -0.00335 0.00573 0.00243 2.95144 D9 -1.32328 0.00000 -0.00400 0.00586 0.00182 -1.32145 D10 0.07014 -0.00009 -0.00985 -0.00248 -0.01236 0.05777 D11 -3.09778 -0.00005 -0.00768 -0.00206 -0.00976 -3.10755 D12 -3.10783 -0.00006 -0.00503 -0.00250 -0.00756 -3.11539 D13 0.00744 -0.00003 -0.00286 -0.00208 -0.00496 0.00248 D14 -0.03246 0.00003 0.00587 0.00091 0.00680 -0.02566 D15 3.10533 0.00005 0.00624 0.00154 0.00780 3.11314 D16 -3.14017 0.00000 0.00138 0.00092 0.00229 -3.13787 D17 -0.00238 0.00003 0.00175 0.00154 0.00330 0.00092 D18 -2.58801 0.00012 0.01625 0.00665 0.02286 -2.56515 D19 -0.44080 0.00005 0.01393 0.00614 0.02001 -0.42079 D20 1.65125 0.00013 0.01736 0.00710 0.02447 1.67572 D21 0.57962 0.00008 0.01408 0.00623 0.02027 0.59988 D22 2.72683 0.00001 0.01177 0.00572 0.01742 2.74425 D23 -1.46430 0.00010 0.01520 0.00668 0.02188 -1.44243 D24 -0.00561 0.00001 0.00158 0.00144 0.00304 -0.00257 D25 3.13357 0.00001 0.00221 0.00025 0.00247 3.13604 D26 3.11091 0.00004 0.00369 0.00185 0.00555 3.11646 D27 -0.03309 0.00004 0.00432 0.00067 0.00498 -0.02812 D28 0.81990 0.00002 -0.01138 -0.00341 -0.01477 0.80513 D29 -1.16267 0.00008 -0.01238 -0.00211 -0.01450 -1.17717 D30 2.98928 -0.00002 -0.01338 -0.00402 -0.01738 2.97190 D31 1.00671 0.00004 -0.01439 -0.00271 -0.01711 0.98960 D32 -1.29431 -0.00006 -0.01375 -0.00454 -0.01831 -1.31262 D33 3.00631 -0.00001 -0.01476 -0.00323 -0.01804 2.98827 D34 -0.00466 0.00000 0.00071 -0.00033 0.00039 -0.00427 D35 3.14034 -0.00001 -0.00041 0.00047 0.00006 3.14040 D36 3.13314 0.00002 0.00108 0.00030 0.00139 3.13453 D37 -0.00504 0.00002 -0.00004 0.00109 0.00106 -0.00398 D38 -0.00139 0.00001 0.00087 -0.00023 0.00063 -0.00076 D39 3.13838 0.00001 0.00105 -0.00069 0.00036 3.13875 D40 -3.14058 0.00001 0.00025 0.00096 0.00120 -3.13937 D41 -0.00080 0.00001 0.00043 0.00050 0.00094 0.00013 D42 0.00653 -0.00002 -0.00202 -0.00034 -0.00236 0.00417 D43 -3.13847 -0.00001 -0.00090 -0.00113 -0.00203 -3.14050 D44 -3.13325 -0.00002 -0.00220 0.00012 -0.00209 -3.13534 D45 0.00494 -0.00001 -0.00109 -0.00068 -0.00176 0.00318 D46 -1.06286 -0.00008 0.00665 -0.00249 0.00398 -1.05889 D47 0.88738 -0.00004 0.00575 -0.00251 0.00319 0.89056 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.046996 0.001800 NO RMS Displacement 0.009733 0.001200 NO Predicted change in Energy=-6.253296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328220 0.997745 -0.431880 2 6 0 -1.387852 -0.070489 -0.399995 3 6 0 -1.177930 -1.363433 0.108057 4 6 0 0.105691 -1.786345 0.736134 5 1 0 -2.802606 1.264604 -1.348010 6 1 0 -0.687247 1.949714 0.014562 7 6 0 -2.638254 0.263431 -0.950060 8 6 0 -2.226686 -2.302375 0.053009 9 1 0 0.311833 -2.856776 0.537794 10 6 0 -3.461961 -1.961372 -0.494046 11 6 0 -3.670732 -0.671434 -0.996165 12 1 0 -2.069699 -3.307922 0.440072 13 1 0 -4.263379 -2.697387 -0.532921 14 1 0 -4.634496 -0.401115 -1.423255 15 16 0 1.542285 -0.804630 0.193044 16 8 0 0.830874 0.715355 0.350885 17 8 0 1.772534 -1.102611 -1.221324 18 1 0 0.005200 1.183055 -1.476642 19 1 0 0.031444 -1.684171 1.838737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504978 0.000000 3 C 2.566846 1.404951 0.000000 4 C 3.050196 2.542759 1.490308 0.000000 5 H 2.651998 2.163963 3.415594 4.702142 0.000000 6 H 1.111062 2.178056 3.350591 3.886844 2.607819 7 C 2.478706 1.406264 2.428753 3.817600 1.089827 8 C 3.837979 2.426967 1.408734 2.484538 3.875290 9 H 4.025825 3.395846 2.152706 1.107996 5.499251 10 C 4.310518 2.808240 2.436567 3.777846 3.401606 11 C 3.778487 2.434768 2.812869 4.301774 2.150740 12 H 4.725655 3.413444 2.164838 2.671174 4.964110 13 H 5.399045 3.897040 3.422029 4.639965 4.300652 14 H 4.635045 3.420098 3.901130 5.389916 2.477116 15 S 2.671680 3.078370 2.778318 1.822777 5.053182 16 O 1.426872 2.470651 2.900968 2.633023 4.048468 17 O 3.073741 3.424602 3.246617 2.660357 5.152831 18 H 1.112221 2.161281 3.224231 3.704567 2.811934 19 H 3.532383 3.103271 2.135582 1.109813 5.184830 6 7 8 9 10 6 H 0.000000 7 C 2.753267 0.000000 8 C 4.522346 2.785479 0.000000 9 H 4.937032 4.544493 2.643191 0.000000 10 C 4.822273 2.415821 1.393361 4.013472 0.000000 11 C 4.097948 1.393596 2.417851 4.794745 1.399875 12 H 5.452979 3.874311 1.088848 2.425855 2.150388 13 H 5.889314 3.403157 2.155799 4.701532 1.088807 14 H 4.813989 2.156505 3.404657 5.860218 2.161636 15 S 3.548109 4.463670 4.058078 2.417472 5.181952 16 O 1.985307 3.732498 4.306286 3.614480 5.129055 17 O 4.110308 4.625441 4.365447 2.881882 5.354096 18 H 1.814095 2.847955 4.412411 4.524623 4.782690 19 H 4.129074 4.324098 2.944512 1.773717 4.209821 11 12 13 14 15 11 C 0.000000 12 H 3.402522 0.000000 13 H 2.161090 2.476228 0.000000 14 H 1.088263 4.301128 2.490640 0.000000 15 S 5.348599 4.401582 6.149414 6.397489 0.000000 16 O 4.899203 4.960649 6.195106 5.853575 1.685638 17 O 5.464958 4.731426 6.280881 6.448481 1.463641 18 H 4.145174 5.305457 5.845444 4.902981 3.016848 19 H 4.771626 3.001272 5.009678 5.835907 2.400945 16 17 18 19 16 O 0.000000 17 O 2.581388 0.000000 18 H 2.059207 2.900504 0.000000 19 H 2.934368 3.568414 4.383310 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.510904 1.681429 0.170318 2 6 0 -0.663257 0.742431 0.102573 3 6 0 -0.557944 -0.651001 0.247979 4 6 0 0.728849 -1.336280 0.557131 5 1 0 -2.002959 2.399399 -0.274774 6 1 0 0.331910 2.516671 0.880803 7 6 0 -1.919085 1.319087 -0.158089 8 6 0 -1.715659 -1.444360 0.126281 9 1 0 0.772565 -2.334846 0.078999 10 6 0 -2.955333 -0.863045 -0.132051 11 6 0 -3.059170 0.525874 -0.272661 12 1 0 -1.640912 -2.525426 0.232574 13 1 0 -3.841961 -1.487931 -0.226435 14 1 0 -4.025861 0.983597 -0.473452 15 16 0 2.201007 -0.384651 0.057467 16 8 0 1.711656 1.103342 0.680191 17 8 0 2.217975 -0.331484 -1.405109 18 1 0 0.735415 2.095916 -0.837071 19 1 0 0.802818 -1.512634 1.650344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1463423 0.7376000 0.6160491 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 343.1425505659 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001412 0.000528 0.000023 Ang= -0.17 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) = -0.780045449253E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 0.000005189 0.000179851 -0.000338445 2 6 -0.000011044 -0.000204058 0.000063618 3 6 -0.000035245 0.000117238 0.000060007 4 6 -0.000139386 -0.000056938 0.000131311 5 1 0.000004064 0.000006021 0.000002865 6 1 0.000006882 -0.000013024 0.000041097 7 6 -0.000010989 -0.000007380 -0.000074737 8 6 0.000008567 -0.000036136 0.000017475 9 1 0.000012021 0.000037497 -0.000019331 10 6 0.000006098 -0.000053599 0.000006411 11 6 -0.000002684 0.000054803 -0.000025902 12 1 -0.000006855 0.000009285 0.000013281 13 1 0.000000018 -0.000001864 0.000024270 14 1 0.000002785 0.000005868 -0.000012726 15 16 0.000255101 -0.000351312 0.000032228 16 8 -0.000119215 0.000405361 0.000297537 17 8 0.000039104 -0.000046086 -0.000225357 18 1 -0.000043898 0.000032321 0.000053873 19 1 0.000029487 -0.000077848 -0.000047475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405361 RMS 0.000118202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492538 RMS 0.000068687 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 17 20 21 22 23 24 DE= -9.32D-06 DEPred=-6.25D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.3326D+00 2.1451D-01 Trust test= 1.49D+00 RLast= 7.15D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00063 0.00352 0.01101 0.01510 0.01713 Eigenvalues --- 0.01809 0.01832 0.02060 0.02091 0.02164 Eigenvalues --- 0.02375 0.04743 0.05018 0.06433 0.07276 Eigenvalues --- 0.07322 0.09808 0.11572 0.11620 0.12436 Eigenvalues --- 0.13963 0.16001 0.16012 0.16023 0.16248 Eigenvalues --- 0.19598 0.20165 0.21801 0.22002 0.22936 Eigenvalues --- 0.24108 0.24812 0.29632 0.34777 0.34814 Eigenvalues --- 0.34881 0.35090 0.35422 0.35686 0.35835 Eigenvalues --- 0.36279 0.36970 0.37773 0.40309 0.45489 Eigenvalues --- 0.47176 0.49957 0.51675 0.59815 0.69162 Eigenvalues --- 1.07880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.02248724D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74110 -1.22487 0.34537 0.35849 -0.22009 Iteration 1 RMS(Cart)= 0.00360645 RMS(Int)= 0.00004165 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00004114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84400 0.00015 0.00006 0.00007 0.00010 2.84410 R2 2.09960 0.00000 0.00003 0.00004 0.00007 2.09967 R3 2.69640 0.00018 0.00015 0.00019 0.00031 2.69671 R4 2.10179 -0.00006 -0.00012 -0.00011 -0.00023 2.10157 R5 2.65497 -0.00002 -0.00041 0.00017 -0.00027 2.65470 R6 2.65745 0.00003 0.00022 -0.00015 0.00005 2.65751 R7 2.81627 0.00000 0.00021 0.00009 0.00033 2.81660 R8 2.66212 0.00002 0.00022 -0.00032 -0.00011 2.66201 R9 2.09381 -0.00003 0.00002 0.00006 0.00008 2.09389 R10 3.44455 0.00012 -0.00028 0.00040 0.00015 3.44470 R11 2.09724 -0.00006 -0.00011 -0.00010 -0.00020 2.09704 R12 2.05948 0.00000 0.00007 -0.00005 0.00001 2.05949 R13 2.63351 -0.00001 0.00012 -0.00019 -0.00007 2.63345 R14 2.63307 0.00000 0.00016 -0.00017 0.00001 2.63308 R15 2.05762 0.00000 0.00002 -0.00006 -0.00004 2.05758 R16 2.64538 0.00006 -0.00008 0.00026 0.00019 2.64557 R17 2.05755 0.00000 -0.00002 -0.00002 -0.00003 2.05751 R18 2.05652 0.00000 0.00002 -0.00002 0.00001 2.05653 R19 3.18539 0.00049 0.00044 0.00040 0.00085 3.18624 R20 2.76588 0.00023 0.00043 0.00018 0.00061 2.76649 A1 1.95210 0.00000 -0.00006 -0.00005 -0.00006 1.95204 A2 2.00408 -0.00009 -0.00010 -0.00105 -0.00136 2.00272 A3 1.92755 0.00005 0.00041 0.00023 0.00068 1.92823 A4 1.78404 0.00000 -0.00033 -0.00009 -0.00034 1.78370 A5 1.90875 -0.00001 -0.00003 0.00014 0.00010 1.90885 A6 1.88049 0.00005 0.00006 0.00086 0.00098 1.88147 A7 2.15997 0.00008 0.00066 -0.00017 0.00033 2.16030 A8 2.03669 -0.00008 -0.00047 0.00003 -0.00032 2.03636 A9 2.08613 -0.00001 -0.00017 0.00015 0.00001 2.08614 A10 2.14390 0.00007 0.00006 0.00035 0.00033 2.14423 A11 2.08061 0.00001 0.00013 -0.00001 0.00012 2.08073 A12 2.05844 -0.00008 -0.00017 -0.00033 -0.00042 2.05802 A13 1.93795 -0.00001 -0.00036 -0.00035 -0.00070 1.93725 A14 1.98278 -0.00003 0.00010 0.00018 0.00022 1.98300 A15 1.91235 0.00006 0.00054 0.00006 0.00063 1.91298 A16 1.89690 -0.00001 -0.00036 0.00001 -0.00033 1.89657 A17 1.85379 -0.00002 -0.00029 -0.00005 -0.00034 1.85345 A18 1.87460 0.00002 0.00036 0.00015 0.00052 1.87512 A19 2.08870 -0.00001 -0.00007 0.00005 0.00000 2.08869 A20 2.10879 0.00001 0.00016 -0.00015 -0.00002 2.10877 A21 2.08570 0.00000 -0.00009 0.00010 0.00003 2.08573 A22 2.10857 0.00000 0.00003 -0.00005 -0.00005 2.10852 A23 2.08782 0.00000 0.00011 -0.00004 0.00008 2.08790 A24 2.08679 0.00000 -0.00014 0.00010 -0.00003 2.08676 A25 2.09273 -0.00001 -0.00011 0.00007 -0.00003 2.09270 A26 2.09569 -0.00001 -0.00002 -0.00011 -0.00014 2.09556 A27 2.09476 0.00002 0.00013 0.00004 0.00017 2.09493 A28 2.08954 -0.00001 -0.00004 0.00001 -0.00003 2.08951 A29 2.09725 0.00000 -0.00003 -0.00007 -0.00010 2.09715 A30 2.09639 0.00001 0.00007 0.00007 0.00014 2.09653 A31 1.69625 -0.00002 0.00020 -0.00051 -0.00039 1.69587 A32 1.87785 0.00005 0.00034 -0.00012 0.00020 1.87805 A33 1.91820 0.00000 -0.00090 -0.00004 -0.00093 1.91728 A34 2.06001 -0.00011 -0.00042 -0.00135 -0.00192 2.05809 D1 -2.24990 0.00004 0.00253 -0.00251 0.00005 -2.24986 D2 0.92243 0.00004 0.00171 -0.00261 -0.00087 0.92156 D3 -0.22719 -0.00002 0.00200 -0.00337 -0.00135 -0.22854 D4 2.94515 -0.00002 0.00118 -0.00346 -0.00227 2.94288 D5 1.90312 0.00002 0.00233 -0.00282 -0.00052 1.90261 D6 -1.20772 0.00002 0.00150 -0.00291 -0.00144 -1.20916 D7 0.83415 0.00003 0.00013 0.00549 0.00558 0.83973 D8 2.95144 -0.00002 -0.00023 0.00480 0.00455 2.95599 D9 -1.32145 -0.00001 -0.00039 0.00526 0.00488 -1.31657 D10 0.05777 -0.00006 -0.00391 -0.00132 -0.00521 0.05256 D11 -3.10755 -0.00002 -0.00291 -0.00055 -0.00344 -3.11099 D12 -3.11539 -0.00006 -0.00306 -0.00122 -0.00427 -3.11966 D13 0.00248 -0.00003 -0.00206 -0.00045 -0.00251 -0.00003 D14 -0.02566 0.00001 0.00174 0.00038 0.00211 -0.02355 D15 3.11314 0.00002 0.00237 0.00002 0.00238 3.11551 D16 -3.13787 0.00001 0.00093 0.00029 0.00122 -3.13665 D17 0.00092 0.00002 0.00156 -0.00007 0.00149 0.00241 D18 -2.56515 0.00005 0.00365 0.00357 0.00723 -2.55792 D19 -0.42079 0.00001 0.00296 0.00344 0.00642 -0.41436 D20 1.67572 0.00005 0.00388 0.00380 0.00768 1.68340 D21 0.59988 0.00002 0.00266 0.00280 0.00548 0.60536 D22 2.74425 -0.00003 0.00197 0.00267 0.00467 2.74892 D23 -1.44243 0.00001 0.00289 0.00303 0.00592 -1.43650 D24 -0.00257 0.00001 0.00124 0.00028 0.00151 -0.00105 D25 3.13604 0.00001 0.00059 0.00117 0.00176 3.13780 D26 3.11646 0.00004 0.00218 0.00102 0.00321 3.11966 D27 -0.02812 0.00004 0.00153 0.00192 0.00345 -0.02467 D28 0.80513 0.00004 -0.00061 -0.00133 -0.00195 0.80318 D29 -1.17717 0.00003 0.00020 -0.00104 -0.00084 -1.17801 D30 2.97190 0.00000 -0.00129 -0.00166 -0.00295 2.96895 D31 0.98960 -0.00001 -0.00048 -0.00137 -0.00184 0.98776 D32 -1.31262 -0.00002 -0.00163 -0.00163 -0.00324 -1.31586 D33 2.98827 -0.00003 -0.00082 -0.00134 -0.00214 2.98613 D34 -0.00427 0.00000 -0.00020 0.00077 0.00056 -0.00370 D35 3.14040 0.00000 0.00019 -0.00013 0.00006 3.14047 D36 3.13453 0.00001 0.00044 0.00040 0.00083 3.13537 D37 -0.00398 0.00001 0.00083 -0.00049 0.00033 -0.00365 D38 -0.00076 0.00001 0.00012 0.00042 0.00054 -0.00023 D39 3.13875 0.00001 -0.00017 0.00089 0.00071 3.13946 D40 -3.13937 0.00001 0.00077 -0.00048 0.00029 -3.13908 D41 0.00013 0.00001 0.00048 -0.00001 0.00047 0.00061 D42 0.00417 -0.00002 -0.00065 -0.00093 -0.00158 0.00259 D43 -3.14050 -0.00001 -0.00104 -0.00004 -0.00108 -3.14158 D44 -3.13534 -0.00001 -0.00035 -0.00140 -0.00175 -3.13709 D45 0.00318 -0.00001 -0.00074 -0.00051 -0.00125 0.00192 D46 -1.05889 -0.00008 -0.00090 -0.00317 -0.00399 -1.06287 D47 0.89056 -0.00004 -0.00069 -0.00353 -0.00419 0.88637 Item Value Threshold Converged? Maximum Force 0.000493 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.014481 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-9.534262D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328314 0.997798 -0.431439 2 6 0 -1.387447 -0.071039 -0.400714 3 6 0 -1.178272 -1.363403 0.108725 4 6 0 0.106327 -1.787928 0.734119 5 1 0 -2.800578 1.262980 -1.352720 6 1 0 -0.688815 1.949944 0.013533 7 6 0 -2.637172 0.262502 -0.952617 8 6 0 -2.227871 -2.301456 0.056111 9 1 0 0.312898 -2.857258 0.530131 10 6 0 -3.462873 -1.960580 -0.491649 11 6 0 -3.670203 -0.671760 -0.997508 12 1 0 -2.071934 -3.306128 0.445803 13 1 0 -4.265128 -2.695788 -0.527973 14 1 0 -4.633368 -0.401680 -1.426105 15 16 0 1.542026 -0.803054 0.194123 16 8 0 0.828000 0.715791 0.355865 17 8 0 1.772532 -1.095814 -1.221628 18 1 0 0.007893 1.182512 -1.475286 19 1 0 0.033097 -1.691798 1.837225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505031 0.000000 3 C 2.566997 1.404808 0.000000 4 C 3.050854 2.543012 1.490481 0.000000 5 H 2.651635 2.163992 3.415492 4.702449 0.000000 6 H 1.111100 2.178087 3.350656 3.888853 2.607319 7 C 2.478530 1.406293 2.428663 3.817869 1.089835 8 C 3.838111 2.426883 1.408677 2.484328 3.875307 9 H 4.024578 3.394209 2.152387 1.108038 5.496837 10 C 4.310578 2.808207 2.436487 3.777764 3.401678 11 C 3.778370 2.434750 2.812800 4.301923 2.150731 12 H 4.725838 3.413343 2.164817 2.670745 4.964106 13 H 5.399110 3.896992 3.421887 4.639687 4.300809 14 H 4.634802 3.420052 3.901065 5.390080 2.477014 15 S 2.670687 3.077579 2.778724 1.822857 5.051676 16 O 1.427038 2.469761 2.899871 2.632964 4.047870 17 O 3.069392 3.421919 3.247874 2.660866 5.147274 18 H 1.112101 2.161728 3.224556 3.703333 2.812295 19 H 3.537143 3.106955 2.136111 1.109706 5.190007 6 7 8 9 10 6 H 0.000000 7 C 2.752636 0.000000 8 C 4.521605 2.785488 0.000000 9 H 4.937559 4.542505 2.643694 0.000000 10 C 4.821079 2.415857 1.393366 4.013042 0.000000 11 C 4.096854 1.393562 2.417922 4.793243 1.399977 12 H 5.452171 3.874299 1.088825 2.428172 2.150355 13 H 5.887790 3.403239 2.155706 4.701487 1.088790 14 H 4.812712 2.156415 3.404781 5.858521 2.161813 15 S 3.547994 4.462748 4.059111 2.417315 5.182583 16 O 1.985208 3.731623 4.304879 3.614191 5.127653 17 O 4.106153 4.622000 4.369144 2.881298 5.356319 18 H 1.814093 2.848855 4.413825 4.520450 4.784640 19 H 4.136338 4.328145 2.942113 1.773437 4.209240 11 12 13 14 15 11 C 0.000000 12 H 3.402573 0.000000 13 H 2.161270 2.476056 0.000000 14 H 1.088267 4.301256 2.491018 0.000000 15 S 5.348323 4.403344 6.150358 6.397010 0.000000 16 O 4.898035 4.959188 6.193544 5.852410 1.686086 17 O 5.463829 4.737694 6.284458 6.446642 1.463965 18 H 4.146685 5.306991 5.847848 4.904426 3.013796 19 H 4.773952 2.995542 5.007683 5.838632 2.401357 16 17 18 19 16 O 0.000000 17 O 2.581190 0.000000 18 H 2.059979 2.892934 0.000000 19 H 2.936457 3.568951 4.385775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512074 1.680184 0.172450 2 6 0 -0.662423 0.741704 0.102229 3 6 0 -0.558448 -0.651744 0.247069 4 6 0 0.728417 -1.339258 0.551755 5 1 0 -2.000193 2.399933 -0.276598 6 1 0 0.332173 2.515140 0.883104 7 6 0 -1.917554 1.319595 -0.159204 8 6 0 -1.717114 -1.443878 0.127119 9 1 0 0.771262 -2.334651 0.066878 10 6 0 -2.956316 -0.861352 -0.130774 11 6 0 -3.058489 0.527597 -0.273314 12 1 0 -1.643627 -2.524887 0.234636 13 1 0 -3.843772 -1.485336 -0.223127 14 1 0 -4.024563 0.986337 -0.474766 15 16 0 2.200953 -0.385472 0.057046 16 8 0 1.710450 1.100022 0.686011 17 8 0 2.218346 -0.324734 -1.405555 18 1 0 0.739383 2.094998 -0.834043 19 1 0 0.802836 -1.523361 1.643549 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1468819 0.7375691 0.6161639 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 343.1514170847 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000964 0.000052 0.000159 Ang= -0.11 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) = -0.780071819173E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036468 0.000124703 -0.000146788 2 6 -0.000075243 -0.000058893 -0.000014504 3 6 0.000168240 0.000064478 0.000076769 4 6 -0.000144034 -0.000068098 0.000050536 5 1 0.000003931 0.000002694 0.000004506 6 1 -0.000003787 -0.000018505 0.000011073 7 6 -0.000044609 -0.000014142 -0.000049350 8 6 -0.000095746 -0.000050363 0.000008006 9 1 0.000016410 0.000020720 -0.000019055 10 6 0.000010813 0.000007639 0.000001980 11 6 -0.000010811 -0.000005116 0.000021083 12 1 0.000002448 -0.000005743 0.000000579 13 1 -0.000006535 0.000003976 -0.000008137 14 1 0.000001875 -0.000014725 -0.000008099 15 16 0.000209782 -0.000328515 -0.000090426 16 8 -0.000079276 0.000366832 0.000139496 17 8 -0.000003941 -0.000014773 0.000015114 18 1 -0.000012130 0.000008548 0.000047862 19 1 0.000026144 -0.000020718 -0.000040645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366832 RMS 0.000089776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401404 RMS 0.000049893 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 20 21 22 23 24 25 DE= -2.64D-06 DEPred=-9.53D-07 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.3326D+00 6.8250D-02 Trust test= 2.77D+00 RLast= 2.28D-02 DXMaxT set to 7.92D-01 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00052 0.00352 0.00836 0.01470 0.01686 Eigenvalues --- 0.01801 0.01834 0.02061 0.02098 0.02157 Eigenvalues --- 0.02390 0.04587 0.05006 0.06406 0.07234 Eigenvalues --- 0.07340 0.09812 0.11462 0.11622 0.12428 Eigenvalues --- 0.13382 0.16001 0.16014 0.16029 0.16247 Eigenvalues --- 0.19431 0.20092 0.21575 0.22002 0.22903 Eigenvalues --- 0.24402 0.24879 0.29539 0.34732 0.34814 Eigenvalues --- 0.34881 0.35089 0.35149 0.35431 0.35834 Eigenvalues --- 0.36090 0.36606 0.37690 0.39956 0.43409 Eigenvalues --- 0.46669 0.49242 0.51716 0.57813 0.63312 Eigenvalues --- 1.08897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.42851275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49994 -0.40120 -0.21193 0.13843 -0.02523 Iteration 1 RMS(Cart)= 0.00285810 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000533 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84410 0.00014 0.00007 0.00024 0.00031 2.84441 R2 2.09967 -0.00001 0.00005 -0.00005 -0.00001 2.09967 R3 2.69671 0.00011 0.00013 0.00008 0.00021 2.69692 R4 2.10157 -0.00005 -0.00014 -0.00014 -0.00028 2.10129 R5 2.65470 0.00006 -0.00019 0.00015 -0.00005 2.65465 R6 2.65751 0.00006 0.00000 0.00014 0.00014 2.65765 R7 2.81660 -0.00004 0.00019 -0.00012 0.00008 2.81668 R8 2.66201 0.00011 -0.00001 0.00027 0.00026 2.66227 R9 2.09389 -0.00001 0.00004 0.00010 0.00014 2.09402 R10 3.44470 0.00007 -0.00003 0.00001 -0.00002 3.44468 R11 2.09704 -0.00004 -0.00010 -0.00010 -0.00020 2.09684 R12 2.05949 0.00000 0.00001 -0.00001 0.00001 2.05950 R13 2.63345 0.00001 0.00002 -0.00002 0.00001 2.63346 R14 2.63308 -0.00001 0.00006 -0.00006 0.00001 2.63309 R15 2.05758 0.00001 -0.00001 0.00001 0.00000 2.05758 R16 2.64557 -0.00002 0.00010 -0.00020 -0.00009 2.64548 R17 2.05751 0.00000 -0.00001 -0.00001 -0.00001 2.05750 R18 2.05653 0.00000 0.00001 -0.00003 -0.00001 2.05651 R19 3.18624 0.00040 0.00065 0.00060 0.00125 3.18749 R20 2.76649 -0.00001 0.00035 -0.00002 0.00033 2.76682 A1 1.95204 0.00000 -0.00003 -0.00022 -0.00024 1.95180 A2 2.00272 -0.00003 -0.00071 0.00002 -0.00071 2.00201 A3 1.92823 0.00002 0.00032 0.00014 0.00047 1.92869 A4 1.78370 0.00000 -0.00017 0.00008 -0.00009 1.78361 A5 1.90885 0.00000 0.00006 0.00006 0.00011 1.90897 A6 1.88147 0.00002 0.00053 -0.00007 0.00046 1.88193 A7 2.16030 0.00000 0.00020 -0.00015 0.00004 2.16034 A8 2.03636 0.00001 -0.00020 0.00017 -0.00002 2.03635 A9 2.08614 -0.00002 0.00001 -0.00001 0.00000 2.08614 A10 2.14423 0.00008 0.00012 0.00044 0.00055 2.14478 A11 2.08073 -0.00003 0.00007 -0.00017 -0.00010 2.08064 A12 2.05802 -0.00005 -0.00018 -0.00026 -0.00043 2.05759 A13 1.93725 0.00001 -0.00035 -0.00019 -0.00054 1.93671 A14 1.98300 -0.00001 0.00009 0.00037 0.00045 1.98345 A15 1.91298 0.00002 0.00037 0.00011 0.00048 1.91346 A16 1.89657 -0.00002 -0.00017 -0.00036 -0.00052 1.89605 A17 1.85345 0.00000 -0.00021 0.00006 -0.00015 1.85331 A18 1.87512 0.00000 0.00027 -0.00001 0.00026 1.87538 A19 2.08869 -0.00001 -0.00001 -0.00002 -0.00003 2.08866 A20 2.10877 0.00001 0.00001 0.00004 0.00004 2.10881 A21 2.08573 0.00000 0.00000 -0.00002 -0.00001 2.08571 A22 2.10852 0.00001 -0.00003 0.00007 0.00005 2.10857 A23 2.08790 -0.00001 0.00007 -0.00004 0.00003 2.08794 A24 2.08676 -0.00001 -0.00005 -0.00004 -0.00008 2.08668 A25 2.09270 0.00001 -0.00004 0.00005 0.00001 2.09271 A26 2.09556 0.00000 -0.00008 0.00007 -0.00001 2.09554 A27 2.09493 -0.00002 0.00012 -0.00011 0.00000 2.09493 A28 2.08951 0.00001 -0.00002 0.00002 0.00000 2.08951 A29 2.09715 0.00001 -0.00007 0.00008 0.00001 2.09716 A30 2.09653 -0.00002 0.00009 -0.00010 -0.00001 2.09652 A31 1.69587 -0.00001 -0.00029 0.00053 0.00023 1.69610 A32 1.87805 -0.00001 0.00018 -0.00028 -0.00011 1.87795 A33 1.91728 0.00001 -0.00064 -0.00021 -0.00085 1.91642 A34 2.05809 -0.00007 -0.00115 -0.00021 -0.00137 2.05672 D1 -2.24986 0.00001 0.00005 -0.00094 -0.00089 -2.25075 D2 0.92156 0.00001 -0.00047 -0.00127 -0.00174 0.91982 D3 -0.22854 -0.00002 -0.00066 -0.00099 -0.00165 -0.23018 D4 2.94288 -0.00002 -0.00119 -0.00132 -0.00250 2.94038 D5 1.90261 0.00000 -0.00023 -0.00096 -0.00119 1.90141 D6 -1.20916 0.00000 -0.00075 -0.00129 -0.00205 -1.21121 D7 0.83973 -0.00001 0.00303 0.00079 0.00381 0.84354 D8 2.95599 -0.00003 0.00250 0.00058 0.00308 2.95906 D9 -1.31657 -0.00002 0.00269 0.00065 0.00334 -1.31323 D10 0.05256 -0.00003 -0.00281 -0.00088 -0.00369 0.04887 D11 -3.11099 -0.00002 -0.00197 -0.00054 -0.00251 -3.11350 D12 -3.11966 -0.00003 -0.00228 -0.00054 -0.00281 -3.12247 D13 -0.00003 -0.00001 -0.00143 -0.00019 -0.00163 -0.00165 D14 -0.02355 0.00001 0.00108 0.00051 0.00159 -0.02196 D15 3.11551 0.00001 0.00147 0.00035 0.00181 3.11733 D16 -3.13665 0.00000 0.00057 0.00020 0.00077 -3.13588 D17 0.00241 0.00001 0.00096 0.00003 0.00099 0.00341 D18 -2.55792 0.00003 0.00365 0.00273 0.00638 -2.55154 D19 -0.41436 0.00000 0.00322 0.00239 0.00561 -0.40875 D20 1.68340 0.00001 0.00389 0.00270 0.00659 1.68999 D21 0.60536 0.00001 0.00282 0.00239 0.00521 0.61057 D22 2.74892 -0.00002 0.00239 0.00205 0.00444 2.75336 D23 -1.43650 -0.00001 0.00306 0.00236 0.00542 -1.43108 D24 -0.00105 0.00001 0.00081 0.00029 0.00110 0.00005 D25 3.13780 0.00000 0.00098 -0.00028 0.00069 3.13849 D26 3.11966 0.00002 0.00161 0.00063 0.00224 3.12190 D27 -0.02467 0.00001 0.00178 0.00005 0.00183 -0.02284 D28 0.80318 0.00001 -0.00074 -0.00204 -0.00278 0.80040 D29 -1.17801 0.00000 0.00002 -0.00194 -0.00192 -1.17993 D30 2.96895 0.00000 -0.00126 -0.00229 -0.00356 2.96539 D31 0.98776 -0.00001 -0.00050 -0.00220 -0.00270 0.98506 D32 -1.31586 -0.00001 -0.00145 -0.00240 -0.00385 -1.31972 D33 2.98613 -0.00002 -0.00069 -0.00231 -0.00299 2.98314 D34 -0.00370 0.00000 0.00017 0.00003 0.00020 -0.00350 D35 3.14047 0.00000 -0.00007 0.00048 0.00042 3.14088 D36 3.13537 0.00001 0.00056 -0.00013 0.00043 3.13579 D37 -0.00365 0.00001 0.00032 0.00032 0.00064 -0.00301 D38 -0.00023 0.00000 0.00031 -0.00023 0.00009 -0.00014 D39 3.13946 -0.00001 0.00041 -0.00055 -0.00015 3.13931 D40 -3.13908 0.00001 0.00015 0.00035 0.00050 -3.13858 D41 0.00061 0.00000 0.00024 0.00002 0.00026 0.00087 D42 0.00259 0.00000 -0.00080 0.00006 -0.00074 0.00185 D43 -3.14158 -0.00001 -0.00057 -0.00039 -0.00095 3.14065 D44 -3.13709 0.00000 -0.00090 0.00039 -0.00051 -3.13760 D45 0.00192 0.00000 -0.00066 -0.00006 -0.00072 0.00120 D46 -1.06287 -0.00001 -0.00235 0.00060 -0.00174 -1.06461 D47 0.88637 -0.00002 -0.00246 0.00047 -0.00199 0.88438 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.012942 0.001800 NO RMS Displacement 0.002858 0.001200 NO Predicted change in Energy=-7.219676D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328241 0.997904 -0.431604 2 6 0 -1.387237 -0.071319 -0.401493 3 6 0 -1.178411 -1.363269 0.109062 4 6 0 0.106763 -1.789213 0.732403 5 1 0 -2.799617 1.261863 -1.355896 6 1 0 -0.690097 1.950407 0.011494 7 6 0 -2.636743 0.261903 -0.954276 8 6 0 -2.228876 -2.300670 0.058437 9 1 0 0.313966 -2.857504 0.523282 10 6 0 -3.463776 -1.959867 -0.489611 11 6 0 -3.670243 -0.671907 -0.997867 12 1 0 -2.073552 -3.304877 0.449566 13 1 0 -4.266540 -2.694579 -0.524473 14 1 0 -4.633039 -0.402181 -1.427497 15 16 0 1.542013 -0.801659 0.196147 16 8 0 0.825921 0.716792 0.359372 17 8 0 1.774095 -1.090969 -1.220237 18 1 0 0.010401 1.181473 -1.474706 19 1 0 0.034010 -1.698486 1.835890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505197 0.000000 3 C 2.567148 1.404782 0.000000 4 C 3.051584 2.543407 1.490521 0.000000 5 H 2.651733 2.164042 3.415514 4.702883 0.000000 6 H 1.111097 2.178058 3.350884 3.890945 2.606516 7 C 2.478721 1.406367 2.428705 3.818218 1.089838 8 C 3.838378 2.426911 1.408815 2.484156 3.875271 9 H 4.023482 3.392953 2.152092 1.108110 5.494988 10 C 4.310841 2.808272 2.436644 3.777723 3.401633 11 C 3.778610 2.434847 2.812917 4.302090 2.150730 12 H 4.726151 3.413390 2.164962 2.670395 4.964069 13 H 5.399375 3.897051 3.422031 4.639527 4.300763 14 H 4.635011 3.420144 3.901175 5.390246 2.477015 15 S 2.670272 3.077512 2.779154 1.822848 5.051407 16 O 1.427151 2.469434 2.899424 2.633705 4.047688 17 O 3.066782 3.421118 3.249380 2.660891 5.145199 18 H 1.111953 2.162098 3.224487 3.702107 2.813678 19 H 3.541649 3.110225 2.136414 1.109598 5.194286 6 7 8 9 10 6 H 0.000000 7 C 2.751942 0.000000 8 C 4.521250 2.785449 0.000000 9 H 4.938226 4.540986 2.644275 0.000000 10 C 4.820233 2.415815 1.393370 4.012859 0.000000 11 C 4.095926 1.393565 2.417888 4.792144 1.399927 12 H 5.451960 3.874259 1.088825 2.430189 2.150309 13 H 5.886773 3.403198 2.155696 4.701635 1.088783 14 H 4.811669 2.156420 3.404741 5.857218 2.161757 15 S 3.548278 4.462806 4.060247 2.416943 5.183593 16 O 1.985229 3.731305 4.304350 3.614493 5.127063 17 O 4.103580 4.621308 4.372889 2.879667 5.359486 18 H 1.814042 2.850233 4.414772 4.516353 4.786266 19 H 4.143329 4.331405 2.939833 1.773312 4.208417 11 12 13 14 15 11 C 0.000000 12 H 3.402502 0.000000 13 H 2.161220 2.475968 0.000000 14 H 1.088261 4.301161 2.490956 0.000000 15 S 5.348842 4.404842 6.151563 6.397427 0.000000 16 O 4.897558 4.958720 6.192883 5.851944 1.686749 17 O 5.464968 4.742786 6.288476 6.447384 1.464140 18 H 4.148438 5.307827 5.849697 4.906295 3.011710 19 H 4.775513 2.990686 5.005821 5.840500 2.401485 16 17 18 19 16 O 0.000000 17 O 2.581123 0.000000 18 H 2.060302 2.887796 0.000000 19 H 2.939524 3.568877 4.388026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512747 1.679471 0.173146 2 6 0 -0.662117 0.741295 0.101471 3 6 0 -0.558799 -0.652209 0.245980 4 6 0 0.728009 -1.341440 0.547208 5 1 0 -1.998997 2.400198 -0.277832 6 1 0 0.331820 2.514667 0.883251 7 6 0 -1.917019 1.319856 -0.159983 8 6 0 -1.718326 -1.443570 0.127631 9 1 0 0.770483 -2.334052 0.056468 10 6 0 -2.957308 -0.860291 -0.129637 11 6 0 -3.058531 0.528565 -0.273265 12 1 0 -1.645599 -2.524592 0.235527 13 1 0 -3.845287 -1.483683 -0.220866 14 1 0 -4.024285 0.987790 -0.475115 15 16 0 2.201149 -0.386025 0.057498 16 8 0 1.709465 1.098397 0.689845 17 8 0 2.220132 -0.320354 -1.405045 18 1 0 0.742320 2.093783 -0.832877 19 1 0 0.802443 -1.532108 1.637765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1475009 0.7373633 0.6160378 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 343.1427615354 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000620 0.000085 0.000081 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) = -0.780080237408E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011287 0.000021355 -0.000026811 2 6 -0.000075607 0.000008009 -0.000017110 3 6 0.000105785 0.000007643 0.000036912 4 6 -0.000112389 -0.000059857 0.000001170 5 1 0.000008144 -0.000000338 0.000006166 6 1 0.000000043 -0.000012040 0.000001197 7 6 -0.000018758 -0.000022994 0.000000797 8 6 -0.000051239 0.000002232 -0.000026041 9 1 0.000006747 0.000009366 -0.000010725 10 6 0.000052676 -0.000045533 0.000036176 11 6 0.000013951 0.000054454 -0.000018127 12 1 0.000009332 0.000004178 0.000006402 13 1 -0.000010593 -0.000000428 -0.000005165 14 1 -0.000006693 -0.000005138 0.000002796 15 16 0.000124521 -0.000159347 -0.000165494 16 8 -0.000054430 0.000185445 0.000047588 17 8 -0.000015009 0.000002100 0.000137860 18 1 -0.000000492 -0.000000466 0.000006421 19 1 0.000012723 0.000011357 -0.000014009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185445 RMS 0.000055971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190353 RMS 0.000027397 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 20 21 22 23 24 25 26 DE= -8.42D-07 DEPred=-7.22D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.91D-02 DXMaxT set to 7.92D-01 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00330 0.00983 0.01462 0.01692 Eigenvalues --- 0.01804 0.01836 0.02062 0.02104 0.02160 Eigenvalues --- 0.02392 0.04607 0.05046 0.06396 0.07208 Eigenvalues --- 0.07353 0.09816 0.11154 0.11606 0.12414 Eigenvalues --- 0.13086 0.16001 0.16015 0.16038 0.16267 Eigenvalues --- 0.19315 0.19979 0.21578 0.22002 0.22894 Eigenvalues --- 0.24317 0.24892 0.28800 0.31428 0.34786 Eigenvalues --- 0.34817 0.34882 0.35091 0.35444 0.35762 Eigenvalues --- 0.36054 0.36421 0.37848 0.39674 0.41256 Eigenvalues --- 0.46631 0.48081 0.51671 0.56734 0.62929 Eigenvalues --- 1.10814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.13475748D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41869 -0.46124 -0.12828 0.27240 -0.10157 Iteration 1 RMS(Cart)= 0.00141268 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84441 0.00004 0.00018 -0.00005 0.00013 2.84454 R2 2.09967 -0.00001 -0.00004 -0.00001 -0.00005 2.09962 R3 2.69692 0.00003 0.00006 0.00001 0.00007 2.69700 R4 2.10129 -0.00001 -0.00011 0.00001 -0.00010 2.10118 R5 2.65465 0.00003 0.00013 -0.00012 0.00000 2.65466 R6 2.65765 -0.00001 0.00000 -0.00010 -0.00010 2.65755 R7 2.81668 -0.00006 -0.00009 -0.00006 -0.00015 2.81652 R8 2.66227 0.00001 0.00003 0.00002 0.00005 2.66232 R9 2.09402 -0.00001 0.00006 0.00001 0.00006 2.09409 R10 3.44468 0.00004 0.00007 0.00007 0.00014 3.44482 R11 2.09684 -0.00001 -0.00004 0.00000 -0.00004 2.09680 R12 2.05950 0.00000 -0.00001 0.00000 -0.00002 2.05948 R13 2.63346 -0.00002 0.00000 -0.00001 -0.00001 2.63344 R14 2.63309 -0.00004 -0.00003 -0.00003 -0.00005 2.63303 R15 2.05758 0.00000 -0.00001 0.00001 0.00000 2.05758 R16 2.64548 0.00004 -0.00010 0.00019 0.00009 2.64557 R17 2.05750 0.00001 -0.00001 0.00004 0.00003 2.05753 R18 2.05651 0.00000 -0.00002 0.00003 0.00001 2.05653 R19 3.18749 0.00019 0.00055 0.00018 0.00073 3.18823 R20 2.76682 -0.00014 0.00000 -0.00009 -0.00008 2.76674 A1 1.95180 0.00000 -0.00007 0.00002 -0.00005 1.95175 A2 2.00201 0.00000 -0.00023 0.00000 -0.00024 2.00177 A3 1.92869 0.00000 0.00004 0.00002 0.00007 1.92876 A4 1.78361 -0.00001 -0.00001 -0.00009 -0.00010 1.78351 A5 1.90897 0.00000 0.00007 0.00002 0.00010 1.90906 A6 1.88193 0.00001 0.00021 0.00002 0.00023 1.88217 A7 2.16034 -0.00002 -0.00016 -0.00001 -0.00018 2.16016 A8 2.03635 0.00001 0.00012 -0.00004 0.00008 2.03643 A9 2.08614 0.00000 0.00004 0.00005 0.00009 2.08623 A10 2.14478 0.00005 0.00028 0.00016 0.00043 2.14521 A11 2.08064 -0.00001 -0.00011 -0.00002 -0.00012 2.08052 A12 2.05759 -0.00003 -0.00017 -0.00015 -0.00031 2.05728 A13 1.93671 0.00001 -0.00011 -0.00002 -0.00013 1.93658 A14 1.98345 0.00000 0.00021 0.00015 0.00034 1.98379 A15 1.91346 0.00000 0.00003 0.00005 0.00008 1.91355 A16 1.89605 -0.00001 -0.00009 -0.00015 -0.00023 1.89582 A17 1.85331 0.00001 0.00004 0.00007 0.00010 1.85341 A18 1.87538 -0.00001 -0.00008 -0.00011 -0.00019 1.87519 A19 2.08866 -0.00001 0.00003 -0.00010 -0.00006 2.08859 A20 2.10881 0.00000 -0.00002 0.00004 0.00002 2.10882 A21 2.08571 0.00001 -0.00001 0.00006 0.00005 2.08576 A22 2.10857 0.00001 0.00004 0.00004 0.00007 2.10864 A23 2.08794 -0.00002 -0.00001 -0.00008 -0.00009 2.08785 A24 2.08668 0.00001 -0.00003 0.00005 0.00002 2.08669 A25 2.09271 0.00000 0.00004 -0.00006 -0.00001 2.09269 A26 2.09554 0.00001 -0.00002 0.00006 0.00004 2.09558 A27 2.09493 -0.00001 -0.00002 0.00000 -0.00002 2.09491 A28 2.08951 0.00000 0.00000 -0.00005 -0.00005 2.08946 A29 2.09716 0.00001 0.00000 0.00005 0.00005 2.09720 A30 2.09652 -0.00001 0.00000 0.00001 0.00000 2.09652 A31 1.69610 -0.00002 0.00008 0.00017 0.00023 1.69633 A32 1.87795 -0.00002 -0.00008 -0.00007 -0.00015 1.87780 A33 1.91642 0.00002 -0.00013 0.00003 -0.00010 1.91633 A34 2.05672 -0.00002 -0.00054 0.00001 -0.00054 2.05617 D1 -2.25075 0.00000 -0.00171 -0.00045 -0.00216 -2.25291 D2 0.91982 0.00000 -0.00157 -0.00055 -0.00211 0.91771 D3 -0.23018 -0.00001 -0.00193 -0.00055 -0.00248 -0.23266 D4 2.94038 -0.00001 -0.00178 -0.00065 -0.00243 2.93795 D5 1.90141 0.00000 -0.00179 -0.00051 -0.00230 1.89912 D6 -1.21121 -0.00001 -0.00164 -0.00061 -0.00225 -1.21346 D7 0.84354 0.00000 0.00198 0.00028 0.00226 0.84579 D8 2.95906 -0.00001 0.00176 0.00025 0.00200 2.96107 D9 -1.31323 -0.00001 0.00192 0.00024 0.00216 -1.31107 D10 0.04887 0.00000 0.00008 -0.00004 0.00004 0.04891 D11 -3.11350 -0.00001 0.00018 -0.00016 0.00002 -3.11348 D12 -3.12247 0.00000 -0.00007 0.00006 -0.00002 -3.12249 D13 -0.00165 0.00000 0.00003 -0.00006 -0.00003 -0.00169 D14 -0.02196 0.00000 -0.00009 -0.00015 -0.00024 -0.02220 D15 3.11733 0.00000 -0.00029 0.00023 -0.00006 3.11727 D16 -3.13588 0.00000 0.00006 -0.00024 -0.00018 -3.13607 D17 0.00341 0.00000 -0.00014 0.00014 -0.00001 0.00340 D18 -2.55154 0.00000 0.00138 0.00086 0.00225 -2.54929 D19 -0.40875 -0.00001 0.00134 0.00075 0.00210 -0.40665 D20 1.68999 -0.00001 0.00139 0.00076 0.00215 1.69214 D21 0.61057 0.00000 0.00128 0.00098 0.00226 0.61283 D22 2.75336 -0.00001 0.00124 0.00087 0.00211 2.75547 D23 -1.43108 -0.00001 0.00129 0.00088 0.00216 -1.42892 D24 0.00005 0.00000 0.00009 -0.00006 0.00004 0.00009 D25 3.13849 0.00000 -0.00006 0.00028 0.00022 3.13871 D26 3.12190 0.00000 0.00020 -0.00017 0.00003 3.12193 D27 -0.02284 0.00000 0.00005 0.00017 0.00021 -0.02263 D28 0.80040 -0.00001 -0.00101 -0.00085 -0.00186 0.79854 D29 -1.17993 -0.00002 -0.00088 -0.00093 -0.00181 -1.18174 D30 2.96539 0.00000 -0.00107 -0.00089 -0.00196 2.96343 D31 0.98506 -0.00001 -0.00094 -0.00097 -0.00191 0.98315 D32 -1.31972 0.00000 -0.00111 -0.00094 -0.00205 -1.32177 D33 2.98314 -0.00001 -0.00098 -0.00102 -0.00200 2.98114 D34 -0.00350 0.00000 0.00013 -0.00009 0.00004 -0.00346 D35 3.14088 0.00000 0.00023 -0.00033 -0.00009 3.14079 D36 3.13579 0.00000 -0.00007 0.00028 0.00022 3.13601 D37 -0.00301 0.00000 0.00003 0.00005 0.00008 -0.00293 D38 -0.00014 0.00000 -0.00010 0.00010 0.00000 -0.00014 D39 3.13931 0.00000 -0.00017 0.00023 0.00006 3.13937 D40 -3.13858 0.00000 0.00005 -0.00023 -0.00018 -3.13877 D41 0.00087 0.00000 -0.00002 -0.00010 -0.00013 0.00074 D42 0.00185 0.00000 -0.00001 -0.00003 -0.00004 0.00181 D43 3.14065 0.00000 -0.00011 0.00021 0.00010 3.14075 D44 -3.13760 0.00000 0.00006 -0.00016 -0.00010 -3.13770 D45 0.00120 0.00000 -0.00004 0.00008 0.00004 0.00124 D46 -1.06461 0.00001 -0.00058 0.00038 -0.00020 -1.06481 D47 0.88438 -0.00001 -0.00067 0.00039 -0.00028 0.88410 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005372 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-1.062884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328142 0.997731 -0.432448 2 6 0 -1.387385 -0.071332 -0.401874 3 6 0 -1.178384 -1.363237 0.108732 4 6 0 0.106716 -1.789702 0.731675 5 1 0 -2.799911 1.261975 -1.355677 6 1 0 -0.690405 1.950940 0.008727 7 6 0 -2.637008 0.261964 -0.954218 8 6 0 -2.229015 -2.300515 0.058566 9 1 0 0.314455 -2.857505 0.520440 10 6 0 -3.464070 -1.959694 -0.489046 11 6 0 -3.670623 -0.671729 -0.997391 12 1 0 -2.073655 -3.304630 0.449918 13 1 0 -4.266954 -2.694322 -0.523489 14 1 0 -4.633590 -0.401938 -1.426616 15 16 0 1.542105 -0.800783 0.198063 16 8 0 0.824774 0.717572 0.360749 17 8 0 1.776396 -1.089371 -1.218059 18 1 0 0.011868 1.179547 -1.475353 19 1 0 0.033628 -1.701128 1.835294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505266 0.000000 3 C 2.567091 1.404784 0.000000 4 C 3.051896 2.543633 1.490441 0.000000 5 H 2.651757 2.163949 3.415491 4.703004 0.000000 6 H 1.111070 2.178064 3.351402 3.892359 2.605050 7 C 2.478801 1.406317 2.428729 3.818323 1.089830 8 C 3.838337 2.426850 1.408840 2.483877 3.875221 9 H 4.022906 3.392592 2.151955 1.108142 5.494470 10 C 4.310871 2.808225 2.436690 3.777508 3.401662 11 C 3.778682 2.434808 2.812996 4.302072 2.150748 12 H 4.726066 3.413317 2.164931 2.669909 4.964021 13 H 5.399424 3.897022 3.422098 4.639263 4.300818 14 H 4.635119 3.420123 3.901261 5.390233 2.477099 15 S 2.670210 3.077976 2.779460 1.822922 5.051949 16 O 1.427188 2.469334 2.899296 2.634315 4.047324 17 O 3.066311 3.422290 3.250554 2.660782 5.146878 18 H 1.111897 2.162167 3.223628 3.700866 2.815532 19 H 3.543638 3.111339 2.136389 1.109577 5.195307 6 7 8 9 10 6 H 0.000000 7 C 2.751212 0.000000 8 C 4.521578 2.785406 0.000000 9 H 4.938901 4.540576 2.644391 0.000000 10 C 4.820172 2.415819 1.393341 4.012777 0.000000 11 C 4.095408 1.393559 2.417897 4.791897 1.399976 12 H 5.452435 3.874217 1.088825 2.430631 2.150293 13 H 5.886715 3.403216 2.155706 4.701672 1.088801 14 H 4.810920 2.156448 3.404753 5.856960 2.161809 15 S 3.548511 4.463426 4.060788 2.416849 5.184302 16 O 1.985166 3.731038 4.304159 3.614844 5.126801 17 O 4.102877 4.623186 4.374924 2.878532 5.362034 18 H 1.814036 2.851330 4.414215 4.513595 4.786417 19 H 4.147068 4.332135 2.938635 1.773390 4.207529 11 12 13 14 15 11 C 0.000000 12 H 3.402525 0.000000 13 H 2.161267 2.475996 0.000000 14 H 1.088268 4.301194 2.491000 0.000000 15 S 5.349608 4.405270 6.152341 6.398271 0.000000 16 O 4.897274 4.958523 6.192623 5.851642 1.687137 17 O 5.467462 4.744725 6.291293 6.450115 1.464096 18 H 4.149267 5.306969 5.849891 4.907520 3.010590 19 H 4.775483 2.988499 5.004527 5.840451 2.401385 16 17 18 19 16 O 0.000000 17 O 2.581329 0.000000 18 H 2.060463 2.885784 0.000000 19 H 2.941140 3.568536 4.388524 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512645 1.679287 0.171942 2 6 0 -0.662424 0.741216 0.100790 3 6 0 -0.558937 -0.652306 0.245025 4 6 0 0.727715 -1.342028 0.545396 5 1 0 -1.999376 2.400214 -0.277313 6 1 0 0.331316 2.515554 0.880641 7 6 0 -1.917406 1.319835 -0.159874 8 6 0 -1.718597 -1.443595 0.127203 9 1 0 0.770410 -2.333574 0.052451 10 6 0 -2.957704 -0.860308 -0.129289 11 6 0 -3.059007 0.528616 -0.272682 12 1 0 -1.645808 -2.524614 0.235091 13 1 0 -3.845772 -1.483673 -0.220057 14 1 0 -4.024893 0.987883 -0.473843 15 16 0 2.201433 -0.385935 0.058478 16 8 0 1.708599 1.098529 0.690864 17 8 0 2.222468 -0.319537 -1.403960 18 1 0 0.743206 2.091939 -0.834475 19 1 0 0.801741 -1.534999 1.635553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481034 0.7371646 0.6158339 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 343.1328472645 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000096 0.000090 -0.000030 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) = -0.780082151740E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007238 -0.000013087 0.000027766 2 6 0.000023927 0.000005783 0.000002289 3 6 0.000034607 0.000015224 0.000007733 4 6 -0.000019187 -0.000024898 -0.000000477 5 1 0.000002105 0.000002575 -0.000004236 6 1 -0.000002673 0.000004236 -0.000002944 7 6 -0.000053453 -0.000012803 -0.000003553 8 6 -0.000052663 -0.000002802 -0.000010030 9 1 0.000003834 0.000009924 -0.000003851 10 6 0.000026053 -0.000008496 0.000012369 11 6 0.000014359 0.000018196 -0.000000452 12 1 0.000005732 -0.000002608 -0.000000016 13 1 -0.000001947 0.000006496 -0.000006368 14 1 0.000001168 -0.000008119 0.000002318 15 16 0.000049397 -0.000054369 -0.000101609 16 8 -0.000034359 0.000049113 -0.000002861 17 8 -0.000010581 0.000007805 0.000096268 18 1 0.000003324 0.000001614 -0.000009607 19 1 0.000003120 0.000006216 -0.000002737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101609 RMS 0.000026739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096345 RMS 0.000013148 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 20 21 22 23 24 25 26 27 DE= -1.91D-07 DEPred=-1.06D-07 R= 1.80D+00 Trust test= 1.80D+00 RLast= 9.91D-03 DXMaxT set to 7.92D-01 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00327 0.01005 0.01479 0.01698 Eigenvalues --- 0.01804 0.01837 0.02064 0.02131 0.02164 Eigenvalues --- 0.02397 0.04682 0.05061 0.06422 0.07255 Eigenvalues --- 0.07285 0.09810 0.10782 0.11604 0.12423 Eigenvalues --- 0.13324 0.15988 0.16017 0.16030 0.16076 Eigenvalues --- 0.19434 0.19894 0.21042 0.21916 0.22008 Eigenvalues --- 0.23016 0.24757 0.26330 0.31245 0.34783 Eigenvalues --- 0.34825 0.34883 0.35109 0.35443 0.35752 Eigenvalues --- 0.36117 0.36391 0.38636 0.39680 0.41465 Eigenvalues --- 0.46756 0.47172 0.51647 0.55980 0.63016 Eigenvalues --- 1.04718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.53914040D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42283 -0.32694 -0.21554 0.14133 -0.02169 Iteration 1 RMS(Cart)= 0.00122200 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84454 0.00000 0.00005 -0.00004 0.00002 2.84456 R2 2.09962 0.00000 -0.00002 0.00002 0.00000 2.09961 R3 2.69700 -0.00001 0.00001 -0.00008 -0.00007 2.69693 R4 2.10118 0.00001 -0.00003 0.00003 0.00000 2.10118 R5 2.65466 0.00000 0.00001 -0.00002 -0.00002 2.65464 R6 2.65755 0.00003 -0.00002 0.00009 0.00007 2.65762 R7 2.81652 0.00000 -0.00007 0.00004 -0.00003 2.81649 R8 2.66232 0.00003 0.00007 0.00003 0.00010 2.66242 R9 2.09409 -0.00001 0.00004 -0.00001 0.00003 2.09412 R10 3.44482 0.00001 0.00003 0.00004 0.00007 3.44489 R11 2.09680 0.00000 -0.00002 0.00001 -0.00001 2.09678 R12 2.05948 0.00000 -0.00001 0.00001 0.00001 2.05949 R13 2.63344 -0.00002 -0.00001 -0.00004 -0.00005 2.63339 R14 2.63303 -0.00002 -0.00003 -0.00004 -0.00007 2.63296 R15 2.05758 0.00000 0.00001 0.00001 0.00001 2.05760 R16 2.64557 0.00000 0.00002 -0.00003 -0.00001 2.64556 R17 2.05753 0.00000 0.00002 -0.00002 0.00000 2.05753 R18 2.05653 0.00000 0.00000 -0.00002 -0.00001 2.05652 R19 3.18823 0.00005 0.00023 0.00003 0.00026 3.18848 R20 2.76674 -0.00010 -0.00006 -0.00005 -0.00011 2.76663 A1 1.95175 0.00000 -0.00003 0.00005 0.00002 1.95177 A2 2.00177 0.00000 -0.00003 -0.00015 -0.00018 2.00159 A3 1.92876 0.00000 0.00002 -0.00003 -0.00001 1.92875 A4 1.78351 0.00000 -0.00001 0.00002 0.00001 1.78353 A5 1.90906 0.00000 0.00003 -0.00003 0.00000 1.90906 A6 1.88217 0.00000 0.00002 0.00014 0.00016 1.88233 A7 2.16016 0.00000 -0.00009 -0.00004 -0.00013 2.16003 A8 2.03643 0.00001 0.00006 0.00003 0.00009 2.03652 A9 2.08623 -0.00001 0.00003 0.00001 0.00004 2.08627 A10 2.14521 0.00001 0.00022 0.00006 0.00028 2.14549 A11 2.08052 -0.00001 -0.00007 -0.00003 -0.00009 2.08042 A12 2.05728 0.00000 -0.00015 -0.00004 -0.00018 2.05710 A13 1.93658 0.00001 -0.00007 -0.00006 -0.00012 1.93646 A14 1.98379 0.00000 0.00022 0.00015 0.00037 1.98417 A15 1.91355 0.00000 0.00001 -0.00005 -0.00004 1.91351 A16 1.89582 -0.00001 -0.00016 -0.00004 -0.00021 1.89561 A17 1.85341 0.00000 0.00006 0.00002 0.00008 1.85349 A18 1.87519 0.00000 -0.00008 -0.00003 -0.00011 1.87508 A19 2.08859 0.00000 -0.00004 0.00002 -0.00003 2.08857 A20 2.10882 0.00000 0.00002 -0.00002 0.00000 2.10883 A21 2.08576 0.00000 0.00002 0.00000 0.00002 2.08579 A22 2.10864 0.00000 0.00004 0.00001 0.00005 2.10869 A23 2.08785 -0.00001 -0.00005 -0.00002 -0.00007 2.08778 A24 2.08669 0.00000 0.00001 0.00001 0.00001 2.08671 A25 2.09269 0.00001 -0.00001 0.00002 0.00002 2.09271 A26 2.09558 0.00000 0.00004 0.00002 0.00006 2.09564 A27 2.09491 -0.00001 -0.00003 -0.00004 -0.00007 2.09484 A28 2.08946 0.00000 -0.00002 0.00000 -0.00001 2.08944 A29 2.09720 0.00001 0.00004 0.00002 0.00006 2.09727 A30 2.09652 -0.00001 -0.00002 -0.00003 -0.00005 2.09647 A31 1.69633 -0.00001 0.00024 0.00000 0.00023 1.69656 A32 1.87780 0.00000 -0.00013 -0.00002 -0.00015 1.87765 A33 1.91633 0.00001 -0.00003 0.00003 0.00000 1.91633 A34 2.05617 0.00000 -0.00010 -0.00010 -0.00020 2.05597 D1 -2.25291 0.00000 -0.00098 -0.00093 -0.00191 -2.25482 D2 0.91771 0.00000 -0.00103 -0.00082 -0.00186 0.91585 D3 -0.23266 0.00000 -0.00103 -0.00096 -0.00200 -0.23466 D4 2.93795 0.00000 -0.00109 -0.00086 -0.00194 2.93601 D5 1.89912 0.00000 -0.00101 -0.00091 -0.00192 1.89719 D6 -1.21346 0.00000 -0.00106 -0.00080 -0.00186 -1.21532 D7 0.84579 0.00000 0.00071 0.00097 0.00168 0.84748 D8 2.96107 0.00000 0.00065 0.00097 0.00162 2.96269 D9 -1.31107 0.00000 0.00069 0.00100 0.00169 -1.30938 D10 0.04891 0.00000 0.00002 0.00008 0.00010 0.04900 D11 -3.11348 0.00000 -0.00003 0.00010 0.00007 -3.11341 D12 -3.12249 0.00000 0.00007 -0.00003 0.00004 -3.12245 D13 -0.00169 0.00000 0.00002 -0.00001 0.00001 -0.00167 D14 -0.02220 0.00000 -0.00005 0.00004 -0.00001 -0.02221 D15 3.11727 0.00000 0.00003 -0.00019 -0.00016 3.11711 D16 -3.13607 0.00000 -0.00010 0.00014 0.00004 -3.13602 D17 0.00340 0.00000 -0.00001 -0.00009 -0.00010 0.00330 D18 -2.54929 0.00000 0.00119 0.00071 0.00191 -2.54738 D19 -0.40665 0.00000 0.00109 0.00073 0.00182 -0.40483 D20 1.69214 -0.00001 0.00115 0.00075 0.00190 1.69404 D21 0.61283 0.00000 0.00124 0.00069 0.00193 0.61476 D22 2.75547 0.00000 0.00114 0.00070 0.00184 2.75731 D23 -1.42892 -0.00001 0.00120 0.00073 0.00193 -1.42700 D24 0.00009 0.00000 0.00001 0.00008 0.00009 0.00017 D25 3.13871 0.00000 0.00000 -0.00003 -0.00002 3.13869 D26 3.12193 0.00000 -0.00004 0.00011 0.00007 3.12200 D27 -0.02263 0.00000 -0.00004 0.00000 -0.00004 -0.02267 D28 0.79854 -0.00001 -0.00114 -0.00066 -0.00180 0.79674 D29 -1.18174 -0.00001 -0.00116 -0.00069 -0.00185 -1.18359 D30 2.96343 0.00000 -0.00120 -0.00066 -0.00185 2.96158 D31 0.98315 -0.00001 -0.00122 -0.00069 -0.00190 0.98125 D32 -1.32177 0.00000 -0.00125 -0.00067 -0.00192 -1.32368 D33 2.98114 -0.00001 -0.00127 -0.00070 -0.00196 2.97917 D34 -0.00346 0.00000 -0.00002 0.00011 0.00009 -0.00337 D35 3.14079 0.00000 -0.00001 0.00011 0.00010 3.14089 D36 3.13601 0.00000 0.00006 -0.00012 -0.00006 3.13595 D37 -0.00293 0.00000 0.00008 -0.00012 -0.00004 -0.00297 D38 -0.00014 0.00000 -0.00004 -0.00006 -0.00010 -0.00024 D39 3.13937 0.00000 -0.00007 -0.00008 -0.00015 3.13922 D40 -3.13877 0.00000 -0.00004 0.00005 0.00001 -3.13876 D41 0.00074 0.00000 -0.00006 0.00003 -0.00004 0.00071 D42 0.00181 0.00000 0.00005 -0.00003 0.00002 0.00183 D43 3.14075 0.00000 0.00003 -0.00004 0.00000 3.14075 D44 -3.13770 0.00000 0.00007 -0.00001 0.00006 -3.13764 D45 0.00124 0.00000 0.00006 -0.00002 0.00004 0.00128 D46 -1.06481 0.00001 0.00031 -0.00018 0.00013 -1.06467 D47 0.88410 0.00000 0.00026 -0.00020 0.00006 0.88417 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004599 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-3.857711D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328072 0.997545 -0.433152 2 6 0 -1.387514 -0.071319 -0.402122 3 6 0 -1.178386 -1.363195 0.108479 4 6 0 0.106744 -1.790050 0.731054 5 1 0 -2.800275 1.262074 -1.355505 6 1 0 -0.690592 1.951423 0.006358 7 6 0 -2.637347 0.262070 -0.954027 8 6 0 -2.229200 -2.300370 0.058703 9 1 0 0.314972 -2.857415 0.518006 10 6 0 -3.464357 -1.959507 -0.488559 11 6 0 -3.671006 -0.671550 -0.996876 12 1 0 -2.073764 -3.304492 0.450030 13 1 0 -4.267312 -2.694064 -0.522830 14 1 0 -4.634096 -0.401786 -1.425825 15 16 0 1.542237 -0.799957 0.199777 16 8 0 0.823860 0.718140 0.361673 17 8 0 1.778670 -1.088212 -1.215998 18 1 0 0.012969 1.177862 -1.475981 19 1 0 0.033268 -1.703351 1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505274 0.000000 3 C 2.567001 1.404775 0.000000 4 C 3.052070 2.543803 1.490424 0.000000 5 H 2.651886 2.163970 3.415525 4.703185 0.000000 6 H 1.111068 2.178082 3.351875 3.893527 2.603965 7 C 2.478908 1.406353 2.428780 3.818472 1.089834 8 C 3.838288 2.426822 1.408894 2.483770 3.875193 9 H 4.022303 3.392260 2.151865 1.108159 5.494087 10 C 4.310860 2.808203 2.436741 3.777424 3.401644 11 C 3.778740 2.434819 2.813065 4.302113 2.150741 12 H 4.725989 3.413284 2.164945 2.669666 4.964000 13 H 5.399411 3.896999 3.422167 4.639162 4.300764 14 H 4.635232 3.420157 3.901324 5.390266 2.477151 15 S 2.670144 3.078415 2.779814 1.822960 5.052552 16 O 1.427152 2.469171 2.899147 2.634714 4.047088 17 O 3.066201 3.423622 3.251774 2.660625 5.148790 18 H 1.111897 2.162169 3.222858 3.699770 2.817081 19 H 3.545273 3.112221 2.136342 1.109570 5.196218 6 7 8 9 10 6 H 0.000000 7 C 2.750656 0.000000 8 C 4.521924 2.785373 0.000000 9 H 4.939420 4.540292 2.644630 0.000000 10 C 4.820175 2.415783 1.393305 4.012822 0.000000 11 C 4.095037 1.393532 2.417873 4.791753 1.399972 12 H 5.452948 3.874191 1.088833 2.431163 2.150275 13 H 5.886724 3.403152 2.155708 4.701845 1.088800 14 H 4.810402 2.156457 3.404699 5.856780 2.161770 15 S 3.548666 4.464088 4.061388 2.416730 5.185012 16 O 1.985146 3.730820 4.303994 3.614969 5.126548 17 O 4.102535 4.625267 4.376894 2.877370 5.364481 18 H 1.814035 2.852242 4.413691 4.511169 4.786426 19 H 4.150242 4.332731 2.937630 1.773453 4.206773 11 12 13 14 15 11 C 0.000000 12 H 3.402514 0.000000 13 H 2.161218 2.476031 0.000000 14 H 1.088261 4.301143 2.490877 0.000000 15 S 5.350362 4.405767 6.153102 6.399079 0.000000 16 O 4.897011 4.958386 6.192376 5.851382 1.687274 17 O 5.469971 4.746450 6.293897 6.452811 1.464040 18 H 4.149884 5.306172 5.849881 4.908464 3.009750 19 H 4.775414 2.986769 5.003485 5.840373 2.401327 16 17 18 19 16 O 0.000000 17 O 2.581398 0.000000 18 H 2.060549 2.884507 0.000000 19 H 2.942571 3.568210 4.388963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512457 1.679121 0.170861 2 6 0 -0.662729 0.741145 0.100229 3 6 0 -0.559087 -0.652381 0.244223 4 6 0 0.727542 -1.342423 0.543876 5 1 0 -1.999910 2.400187 -0.276996 6 1 0 0.330839 2.516376 0.878316 7 6 0 -1.917890 1.319790 -0.159716 8 6 0 -1.718875 -1.443645 0.126852 9 1 0 0.770498 -2.333048 0.049072 10 6 0 -2.958072 -0.860368 -0.129035 11 6 0 -3.059494 0.528571 -0.272165 12 1 0 -1.645995 -2.524687 0.234530 13 1 0 -3.846186 -1.483696 -0.219594 14 1 0 -4.025499 0.987776 -0.472859 15 16 0 2.201730 -0.385730 0.059428 16 8 0 1.707807 1.098688 0.691437 17 8 0 2.224774 -0.319077 -1.402913 18 1 0 0.743721 2.090370 -0.835969 19 1 0 0.801099 -1.537356 1.633709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487530 0.7369567 0.6156279 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 343.1236169539 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000086 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082626497E-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 -0.000012605 -0.000012014 0.000019782 2 6 0.000023925 -0.000001099 0.000004259 3 6 -0.000012733 0.000011162 -0.000005885 4 6 0.000008959 -0.000004793 -0.000000367 5 1 0.000002333 0.000001574 0.000001185 6 1 -0.000000103 0.000006137 -0.000003916 7 6 -0.000019015 -0.000009316 -0.000005650 8 6 -0.000017608 -0.000003931 -0.000006236 9 1 -0.000000024 0.000005762 0.000000446 10 6 0.000014256 -0.000020593 0.000012022 11 6 0.000009491 0.000028167 -0.000004913 12 1 0.000002472 -0.000000246 0.000001252 13 1 -0.000001205 0.000001301 -0.000000961 14 1 -0.000001256 -0.000001591 0.000000823 15 16 0.000007557 -0.000010540 -0.000041699 16 8 -0.000004141 -0.000002958 -0.000003498 17 8 -0.000003469 0.000007225 0.000041947 18 1 0.000002371 0.000003970 -0.000010217 19 1 0.000000793 0.000001783 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041947 RMS 0.000012030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042547 RMS 0.000005781 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 20 21 22 23 24 25 26 27 28 DE= -4.75D-08 DEPred=-3.86D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 8.59D-03 DXMaxT set to 7.92D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00333 0.00866 0.01474 0.01692 Eigenvalues --- 0.01804 0.01839 0.02067 0.02148 0.02161 Eigenvalues --- 0.02410 0.04548 0.05031 0.06413 0.07226 Eigenvalues --- 0.07283 0.09762 0.11071 0.11606 0.12436 Eigenvalues --- 0.13201 0.15719 0.16003 0.16021 0.16097 Eigenvalues --- 0.19406 0.20151 0.21121 0.22002 0.22626 Eigenvalues --- 0.23125 0.24715 0.25827 0.31167 0.34782 Eigenvalues --- 0.34829 0.34882 0.35107 0.35433 0.35782 Eigenvalues --- 0.36138 0.36349 0.38641 0.40585 0.41802 Eigenvalues --- 0.45944 0.47769 0.51648 0.55279 0.63071 Eigenvalues --- 0.96875 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-4.39728542D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.23951 -0.23641 -0.06055 0.07439 -0.01694 Iteration 1 RMS(Cart)= 0.00025521 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 -0.00001 -0.00001 -0.00002 -0.00003 2.84452 R2 2.09961 0.00000 0.00000 0.00001 0.00001 2.09962 R3 2.69693 0.00000 -0.00002 0.00001 -0.00002 2.69691 R4 2.10118 0.00001 0.00001 0.00002 0.00003 2.10121 R5 2.65464 -0.00001 -0.00001 -0.00002 -0.00002 2.65462 R6 2.65762 0.00001 0.00001 0.00001 0.00002 2.65764 R7 2.81649 0.00001 -0.00001 0.00001 0.00001 2.81650 R8 2.66242 0.00001 0.00001 0.00002 0.00003 2.66246 R9 2.09412 -0.00001 0.00000 -0.00001 -0.00001 2.09411 R10 3.44489 0.00000 0.00002 -0.00001 0.00001 3.44490 R11 2.09678 0.00000 0.00001 0.00000 0.00001 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63339 -0.00001 -0.00001 -0.00002 -0.00004 2.63336 R14 2.63296 -0.00001 -0.00002 -0.00002 -0.00004 2.63293 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64556 0.00002 0.00001 0.00004 0.00005 2.64561 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18848 0.00000 0.00001 0.00000 0.00000 3.18849 R20 2.76663 -0.00004 -0.00003 -0.00003 -0.00006 2.76657 A1 1.95177 0.00000 0.00002 0.00003 0.00004 1.95181 A2 2.00159 0.00000 -0.00003 0.00000 -0.00002 2.00157 A3 1.92875 0.00000 -0.00002 0.00001 -0.00001 1.92875 A4 1.78353 0.00000 0.00000 0.00001 0.00001 1.78354 A5 1.90906 0.00000 0.00000 -0.00004 -0.00004 1.90902 A6 1.88233 0.00000 0.00003 -0.00002 0.00001 1.88234 A7 2.16003 0.00001 -0.00003 0.00003 0.00000 2.16003 A8 2.03652 0.00000 0.00002 -0.00002 0.00000 2.03652 A9 2.08627 0.00000 0.00001 -0.00001 0.00000 2.08627 A10 2.14549 -0.00001 0.00004 -0.00001 0.00003 2.14552 A11 2.08042 0.00000 -0.00002 0.00002 0.00000 2.08043 A12 2.05710 0.00000 -0.00003 -0.00001 -0.00003 2.05706 A13 1.93646 0.00000 -0.00001 -0.00001 -0.00002 1.93644 A14 1.98417 0.00000 0.00007 0.00003 0.00010 1.98427 A15 1.91351 0.00000 -0.00003 0.00000 -0.00002 1.91349 A16 1.89561 0.00000 -0.00003 -0.00001 -0.00004 1.89558 A17 1.85349 0.00000 0.00002 0.00000 0.00003 1.85352 A18 1.87508 0.00000 -0.00003 -0.00001 -0.00005 1.87503 A19 2.08857 0.00000 0.00000 -0.00002 -0.00003 2.08854 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08579 0.00000 0.00001 0.00002 0.00002 2.08581 A22 2.10869 0.00000 0.00001 -0.00001 0.00000 2.10869 A23 2.08778 0.00000 -0.00002 -0.00001 -0.00002 2.08776 A24 2.08671 0.00000 0.00001 0.00002 0.00002 2.08673 A25 2.09271 0.00000 0.00000 -0.00001 0.00000 2.09271 A26 2.09564 0.00000 0.00001 0.00001 0.00002 2.09566 A27 2.09484 0.00000 -0.00002 -0.00001 -0.00002 2.09482 A28 2.08944 0.00000 0.00000 0.00000 0.00000 2.08944 A29 2.09727 0.00000 0.00001 0.00001 0.00002 2.09729 A30 2.09647 0.00000 -0.00001 -0.00001 -0.00002 2.09645 A31 1.69656 -0.00001 0.00004 0.00002 0.00006 1.69662 A32 1.87765 0.00000 -0.00003 0.00001 -0.00001 1.87764 A33 1.91633 0.00000 0.00003 0.00000 0.00004 1.91636 A34 2.05597 0.00001 0.00000 0.00004 0.00003 2.05601 D1 -2.25482 0.00000 -0.00041 0.00006 -0.00035 -2.25517 D2 0.91585 0.00000 -0.00037 -0.00002 -0.00038 0.91547 D3 -0.23466 0.00000 -0.00041 0.00010 -0.00032 -0.23498 D4 2.93601 0.00000 -0.00037 0.00002 -0.00035 2.93566 D5 1.89719 0.00000 -0.00041 0.00009 -0.00032 1.89688 D6 -1.21532 0.00000 -0.00036 0.00001 -0.00035 -1.21567 D7 0.84748 0.00000 0.00029 -0.00009 0.00020 0.84768 D8 2.96269 0.00000 0.00030 -0.00005 0.00025 2.96294 D9 -1.30938 0.00000 0.00030 -0.00009 0.00021 -1.30917 D10 0.04900 0.00000 0.00015 -0.00011 0.00003 0.04903 D11 -3.11341 0.00000 0.00010 -0.00010 0.00001 -3.11340 D12 -3.12245 0.00000 0.00010 -0.00003 0.00007 -3.12238 D13 -0.00167 0.00000 0.00005 -0.00001 0.00004 -0.00163 D14 -0.02221 0.00000 -0.00006 0.00004 -0.00002 -0.02224 D15 3.11711 0.00000 -0.00010 0.00014 0.00003 3.11715 D16 -3.13602 0.00000 -0.00001 -0.00004 -0.00005 -3.13608 D17 0.00330 0.00000 -0.00006 0.00006 0.00000 0.00330 D18 -2.54738 0.00000 0.00022 0.00011 0.00033 -2.54705 D19 -0.40483 0.00000 0.00023 0.00011 0.00034 -0.40450 D20 1.69404 0.00000 0.00021 0.00011 0.00033 1.69437 D21 0.61476 0.00000 0.00026 0.00009 0.00035 0.61512 D22 2.75731 0.00000 0.00027 0.00009 0.00036 2.75767 D23 -1.42700 0.00000 0.00026 0.00009 0.00035 -1.42665 D24 0.00017 0.00000 -0.00002 -0.00003 -0.00004 0.00013 D25 3.13869 0.00000 -0.00002 0.00000 -0.00002 3.13867 D26 3.12200 0.00000 -0.00006 -0.00001 -0.00007 3.12194 D27 -0.02267 0.00000 -0.00006 0.00002 -0.00004 -0.02271 D28 0.79674 0.00000 -0.00031 -0.00009 -0.00040 0.79634 D29 -1.18359 0.00000 -0.00035 -0.00010 -0.00046 -1.18405 D30 2.96158 0.00000 -0.00030 -0.00009 -0.00039 2.96119 D31 0.98125 0.00000 -0.00034 -0.00011 -0.00045 0.98080 D32 -1.32368 0.00000 -0.00030 -0.00010 -0.00040 -1.32408 D33 2.97917 0.00000 -0.00034 -0.00012 -0.00046 2.97871 D34 -0.00337 0.00000 0.00002 -0.00006 -0.00004 -0.00342 D35 3.14089 0.00000 0.00000 -0.00004 -0.00004 3.14085 D36 3.13595 0.00000 -0.00002 0.00004 0.00001 3.13597 D37 -0.00297 0.00000 -0.00004 0.00006 0.00002 -0.00295 D38 -0.00024 0.00000 -0.00002 0.00002 0.00000 -0.00024 D39 3.13922 0.00000 -0.00001 0.00002 0.00001 3.13923 D40 -3.13876 0.00000 -0.00002 0.00000 -0.00003 -3.13878 D41 0.00071 0.00000 -0.00002 0.00000 -0.00002 0.00069 D42 0.00183 0.00000 0.00002 0.00002 0.00004 0.00187 D43 3.14075 0.00000 0.00004 0.00000 0.00004 3.14079 D44 -3.13764 0.00000 0.00001 0.00002 0.00004 -3.13760 D45 0.00128 0.00000 0.00003 0.00000 0.00003 0.00131 D46 -1.06467 0.00000 0.00006 0.00008 0.00015 -1.06453 D47 0.88417 0.00000 0.00006 0.00011 0.00017 0.88433 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-4.752593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4272 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1082 -DE/DX = 0.0 ! ! R10 R(4,15) 1.823 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.828 -DE/DX = 0.0 ! ! A2 A(2,1,16) 114.6827 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5095 -DE/DX = 0.0 ! ! A4 A(6,1,16) 102.1887 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3812 -DE/DX = 0.0 ! ! A6 A(16,1,18) 107.8494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7608 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6839 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5346 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9273 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.1994 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.863 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.951 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.6844 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.636 -DE/DX = 0.0 ! ! A16 A(9,4,15) 108.6106 -DE/DX = 0.0 ! ! A17 A(9,4,19) 106.1974 -DE/DX = 0.0 ! ! A18 A(15,4,19) 107.4342 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6662 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8269 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5067 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8191 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6212 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5595 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9034 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0712 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0253 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7163 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1645 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.119 -DE/DX = 0.0 ! ! A31 A(4,15,16) 97.206 -DE/DX = 0.0 ! ! A32 A(4,15,17) 107.5814 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7973 -DE/DX = 0.0 ! ! A34 A(1,16,15) 117.7987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.1915 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4744 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -13.4451 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 168.2208 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 108.7013 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -69.6328 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 48.557 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 169.7497 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -75.0219 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8076 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.3851 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.9032 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0959 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2727 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5973 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6809 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1891 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -145.9543 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -23.1952 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 97.0614 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 35.2234 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 157.9825 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -81.761 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.01 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8335 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8776 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.2989 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 45.6499 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) -67.8147 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 169.6858 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) 56.2212 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -75.8415 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 170.694 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1933 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9599 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6769 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1699 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0139 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8642 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8376 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0405 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1047 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9516 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7735 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0735 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -61.0014 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) 50.659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328072 0.997545 -0.433152 2 6 0 -1.387514 -0.071319 -0.402122 3 6 0 -1.178386 -1.363195 0.108479 4 6 0 0.106744 -1.790050 0.731054 5 1 0 -2.800275 1.262074 -1.355505 6 1 0 -0.690592 1.951423 0.006358 7 6 0 -2.637347 0.262070 -0.954027 8 6 0 -2.229200 -2.300370 0.058703 9 1 0 0.314972 -2.857415 0.518006 10 6 0 -3.464357 -1.959507 -0.488559 11 6 0 -3.671006 -0.671550 -0.996876 12 1 0 -2.073764 -3.304492 0.450030 13 1 0 -4.267312 -2.694064 -0.522830 14 1 0 -4.634096 -0.401786 -1.425825 15 16 0 1.542237 -0.799957 0.199777 16 8 0 0.823860 0.718140 0.361673 17 8 0 1.778670 -1.088212 -1.215998 18 1 0 0.012969 1.177862 -1.475981 19 1 0 0.033268 -1.703351 1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505274 0.000000 3 C 2.567001 1.404775 0.000000 4 C 3.052070 2.543803 1.490424 0.000000 5 H 2.651886 2.163970 3.415525 4.703185 0.000000 6 H 1.111068 2.178082 3.351875 3.893527 2.603965 7 C 2.478908 1.406353 2.428780 3.818472 1.089834 8 C 3.838288 2.426822 1.408894 2.483770 3.875193 9 H 4.022303 3.392260 2.151865 1.108159 5.494087 10 C 4.310860 2.808203 2.436741 3.777424 3.401644 11 C 3.778740 2.434819 2.813065 4.302113 2.150741 12 H 4.725989 3.413284 2.164945 2.669666 4.964000 13 H 5.399411 3.896999 3.422167 4.639162 4.300764 14 H 4.635232 3.420157 3.901324 5.390266 2.477151 15 S 2.670144 3.078415 2.779814 1.822960 5.052552 16 O 1.427152 2.469171 2.899147 2.634714 4.047088 17 O 3.066201 3.423622 3.251774 2.660625 5.148790 18 H 1.111897 2.162169 3.222858 3.699770 2.817081 19 H 3.545273 3.112221 2.136342 1.109570 5.196218 6 7 8 9 10 6 H 0.000000 7 C 2.750656 0.000000 8 C 4.521924 2.785373 0.000000 9 H 4.939420 4.540292 2.644630 0.000000 10 C 4.820175 2.415783 1.393305 4.012822 0.000000 11 C 4.095037 1.393532 2.417873 4.791753 1.399972 12 H 5.452948 3.874191 1.088833 2.431163 2.150275 13 H 5.886724 3.403152 2.155708 4.701845 1.088800 14 H 4.810402 2.156457 3.404699 5.856780 2.161770 15 S 3.548666 4.464088 4.061388 2.416730 5.185012 16 O 1.985146 3.730820 4.303994 3.614969 5.126548 17 O 4.102535 4.625267 4.376894 2.877370 5.364481 18 H 1.814035 2.852242 4.413691 4.511169 4.786426 19 H 4.150242 4.332731 2.937630 1.773453 4.206773 11 12 13 14 15 11 C 0.000000 12 H 3.402514 0.000000 13 H 2.161218 2.476031 0.000000 14 H 1.088261 4.301143 2.490877 0.000000 15 S 5.350362 4.405767 6.153102 6.399079 0.000000 16 O 4.897011 4.958386 6.192376 5.851382 1.687274 17 O 5.469971 4.746450 6.293897 6.452811 1.464040 18 H 4.149884 5.306172 5.849881 4.908464 3.009750 19 H 4.775414 2.986769 5.003485 5.840373 2.401327 16 17 18 19 16 O 0.000000 17 O 2.581398 0.000000 18 H 2.060549 2.884507 0.000000 19 H 2.942571 3.568210 4.388963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512457 1.679121 0.170861 2 6 0 -0.662729 0.741145 0.100229 3 6 0 -0.559087 -0.652381 0.244223 4 6 0 0.727542 -1.342423 0.543876 5 1 0 -1.999910 2.400187 -0.276996 6 1 0 0.330839 2.516376 0.878316 7 6 0 -1.917890 1.319790 -0.159716 8 6 0 -1.718875 -1.443645 0.126852 9 1 0 0.770498 -2.333048 0.049072 10 6 0 -2.958072 -0.860368 -0.129035 11 6 0 -3.059494 0.528571 -0.272165 12 1 0 -1.645995 -2.524687 0.234530 13 1 0 -3.846186 -1.483696 -0.219594 14 1 0 -4.025499 0.987776 -0.472859 15 16 0 2.201730 -0.385730 0.059428 16 8 0 1.707807 1.098688 0.691437 17 8 0 2.224774 -0.319077 -1.402913 18 1 0 0.743721 2.090370 -0.835969 19 1 0 0.801099 -1.537356 1.633709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487530 0.7369567 0.6156279 ********************************************************************** 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 -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46802 -0.45089 -0.44569 -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 -- 0.09008 0.11161 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.15984 0.14886 0.36708 -0.17336 -0.25621 2 1PX 0.05355 -0.05723 0.13873 0.00995 0.20522 3 1PY -0.07907 -0.04144 -0.08325 -0.02404 -0.00149 4 1PZ 0.00715 0.00311 0.06321 0.00165 0.04561 5 2 C 1S 0.13483 0.37696 0.08388 -0.08706 -0.40042 6 1PX 0.04687 -0.08876 0.12515 0.08310 -0.03696 7 1PY -0.02769 -0.06022 0.06366 -0.18457 -0.07270 8 1PZ 0.00421 -0.00775 0.01762 0.03349 0.00507 9 3 C 1S 0.15957 0.36002 -0.04328 0.37761 -0.14111 10 1PX 0.05299 -0.10720 0.06748 0.08011 -0.09554 11 1PY 0.01738 0.05704 0.05009 -0.14386 -0.13097 12 1PZ -0.00121 -0.01814 0.01157 0.03331 -0.00316 13 4 C 1S 0.22079 0.08674 -0.01505 0.45338 -0.10454 14 1PX 0.04332 -0.08733 -0.00320 -0.09114 0.03331 15 1PY 0.07360 0.02217 0.02648 0.01805 -0.02466 16 1PZ -0.04486 0.00091 0.02279 -0.00235 0.01043 17 5 H 1S 0.01293 0.10546 -0.00930 -0.13635 -0.09345 18 6 H 1S 0.04355 0.05948 0.13821 -0.08629 -0.11715 19 7 C 1S 0.04281 0.35053 -0.06842 -0.31486 -0.17518 20 1PX 0.02223 0.02264 0.05803 0.03073 -0.18250 21 1PY -0.01754 -0.12443 0.04705 0.02036 -0.03978 22 1PZ 0.00426 0.01579 0.00583 0.00342 -0.02526 23 8 C 1S 0.05640 0.33990 -0.14653 0.22391 0.23064 24 1PX 0.02785 -0.00078 0.02543 0.14497 -0.14619 25 1PY 0.02136 0.12818 -0.03648 -0.00814 0.01163 26 1PZ 0.00120 -0.01066 0.00838 0.02599 -0.02454 27 9 H 1S 0.08060 0.03204 -0.02513 0.19624 -0.03722 28 10 C 1S 0.02552 0.32917 -0.16869 -0.08305 0.39493 29 1PX 0.01645 0.10607 -0.03763 0.05666 0.02485 30 1PY 0.00578 0.07176 -0.02725 -0.10689 0.01218 31 1PZ 0.00192 0.01121 -0.00360 0.01929 0.00332 32 11 C 1S 0.02334 0.33004 -0.15132 -0.27943 0.21818 33 1PX 0.01520 0.11704 -0.02937 -0.05481 -0.04726 34 1PY -0.00478 -0.05080 0.03494 -0.03729 -0.14178 35 1PZ 0.00272 0.02394 -0.00789 -0.00546 0.00560 36 12 H 1S 0.01987 0.09967 -0.04913 0.11595 0.09271 37 13 H 1S 0.00509 0.09405 -0.05570 -0.03072 0.16651 38 14 H 1S 0.00439 0.09410 -0.04931 -0.11148 0.08984 39 15 S 1S 0.57488 -0.13895 -0.09927 0.05080 0.06385 40 1PX -0.13592 -0.02077 -0.06342 -0.10842 0.00648 41 1PY 0.07371 -0.00679 0.12812 -0.07536 0.11862 42 1PZ -0.20554 0.10461 0.20839 0.14430 0.06386 43 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00943 44 1D+1 -0.01468 0.00181 -0.00190 -0.00674 -0.00253 45 1D-1 0.00299 -0.00013 0.01004 0.00016 0.01585 46 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01509 0.01483 -0.01172 48 16 O 1S 0.31781 0.03092 0.63194 -0.07074 0.41982 49 1PX -0.04870 -0.05267 -0.17328 0.04223 0.06532 50 1PY -0.10246 0.02507 0.02515 -0.06974 -0.07063 51 1PZ -0.11087 0.00214 -0.09451 0.03232 -0.02647 52 17 O 1S 0.47679 -0.21008 -0.35826 -0.24808 -0.06460 53 1PX -0.03144 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00258 0.00492 0.03219 -0.01376 0.02037 55 1PZ 0.27571 -0.09665 -0.13311 -0.05799 -0.00459 56 18 H 1S 0.06372 0.05319 0.13147 -0.08097 -0.11106 57 19 H 1S 0.07419 0.03833 0.00241 0.19828 -0.03805 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.26722 0.36154 0.00288 0.05395 -0.19462 2 1PX 0.02470 -0.00764 -0.20670 -0.02030 -0.03693 3 1PY 0.02920 0.09681 -0.06647 0.12562 -0.10098 4 1PZ 0.01279 -0.00906 -0.09353 -0.02364 0.12228 5 2 C 1S 0.03928 -0.16138 0.23350 -0.15103 0.17305 6 1PX 0.12422 0.18608 0.04464 -0.16048 -0.14674 7 1PY -0.01202 0.16719 0.06165 0.30386 0.07639 8 1PZ 0.02027 0.01272 -0.01567 -0.05689 0.00953 9 3 C 1S 0.09520 -0.20254 -0.15167 -0.24697 -0.13560 10 1PX -0.15674 0.17952 -0.01730 -0.10857 0.12449 11 1PY -0.02406 -0.10234 0.20914 -0.26031 0.11077 12 1PZ -0.02598 0.03984 -0.03574 0.00274 0.04650 13 4 C 1S -0.26759 0.31439 -0.13767 0.06772 0.23354 14 1PX -0.10364 0.08408 0.19903 0.10282 0.03269 15 1PY -0.01934 -0.06454 0.11160 -0.13229 -0.14134 16 1PZ -0.02039 0.02010 -0.01183 0.01814 0.11088 17 5 H 1S -0.13637 -0.03098 -0.07229 0.25043 0.03923 18 6 H 1S 0.12794 0.19476 -0.03867 0.07555 -0.08692 19 7 C 1S -0.30935 -0.14315 -0.11101 0.32576 0.10960 20 1PX 0.13412 -0.09447 0.22511 0.03822 0.24275 21 1PY 0.01747 0.04456 -0.01648 0.17714 0.00785 22 1PZ 0.01979 -0.02021 0.03308 -0.01075 0.05332 23 8 C 1S 0.35181 -0.09069 -0.01116 0.33026 -0.15381 24 1PX -0.04400 -0.14606 -0.23187 -0.05521 -0.21926 25 1PY 0.00383 -0.06533 0.01933 -0.17906 -0.00436 26 1PZ -0.00778 -0.01800 -0.04313 0.00649 -0.02358 27 9 H 1S -0.10370 0.16861 -0.11287 0.10001 0.15513 28 10 C 1S 0.15426 0.27744 0.24153 -0.07829 0.20995 29 1PX 0.10784 -0.12867 -0.00818 0.17040 -0.08502 30 1PY -0.17452 0.04813 -0.11569 -0.22935 -0.11944 31 1PZ 0.03355 -0.02525 0.00831 0.04833 0.00195 32 11 C 1S -0.30394 0.20406 -0.19993 -0.18954 -0.19939 33 1PX -0.04543 -0.12796 -0.01361 0.14633 0.07444 34 1PY -0.14225 -0.12140 -0.18579 0.18245 -0.14808 35 1PZ 0.00549 -0.00978 0.01322 0.00670 0.03109 36 12 H 1S 0.15437 -0.00737 -0.02918 0.25347 -0.07624 37 13 H 1S 0.07443 0.17056 0.15002 -0.04167 0.18230 38 14 H 1S -0.14866 0.12896 -0.12960 -0.11676 -0.17517 39 15 S 1S -0.23112 0.01713 0.36661 0.12658 -0.27001 40 1PX 0.10933 -0.07922 -0.05865 0.00424 -0.01585 41 1PY 0.01000 -0.18425 0.05598 -0.02316 -0.07830 42 1PZ -0.17820 0.00188 0.13373 0.03990 0.01469 43 1D 0 0.03623 -0.00858 -0.02631 -0.00559 0.00675 44 1D+1 0.01159 -0.00264 -0.00682 -0.00200 -0.00784 45 1D-1 -0.01083 -0.02525 0.01419 0.00082 0.00017 46 1D+2 0.00790 0.02107 -0.01239 -0.00873 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 48 16 O 1S -0.05566 -0.26161 -0.17265 0.02039 0.22706 49 1PX -0.13414 -0.17680 0.12972 0.05773 0.00501 50 1PY 0.18883 0.14539 -0.27958 -0.01300 0.07404 51 1PZ -0.02181 -0.01932 -0.03760 -0.00463 0.16486 52 17 O 1S 0.29073 -0.06045 -0.34086 -0.09742 0.30249 53 1PX 0.02054 -0.02327 -0.01831 0.00440 0.00850 54 1PY 0.00571 -0.03952 0.01441 -0.01009 -0.03453 55 1PZ 0.00464 -0.00240 0.09484 0.03716 -0.17967 56 18 H 1S 0.11733 0.17854 0.01148 0.06191 -0.18259 57 19 H 1S -0.13193 0.16039 -0.07205 0.05886 0.19164 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S 0.00085 0.08958 0.00261 0.06091 0.05587 2 1PX 0.22517 -0.08758 -0.26014 -0.14929 -0.02637 3 1PY 0.10781 0.25407 0.12643 -0.19204 0.25223 4 1PZ 0.15302 -0.26918 0.39488 0.01256 0.15414 5 2 C 1S -0.06727 -0.03188 0.10503 0.08015 -0.18448 6 1PX -0.19626 -0.14080 -0.04760 0.17813 0.01994 7 1PY -0.12921 0.14328 0.14390 0.05249 -0.08507 8 1PZ 0.01035 -0.09709 0.15918 0.07070 0.18041 9 3 C 1S -0.07660 -0.01904 -0.00068 -0.19544 0.12554 10 1PX -0.18172 -0.12671 -0.15684 -0.07442 0.06235 11 1PY 0.09916 -0.17464 -0.06661 0.10964 0.01087 12 1PZ -0.04988 0.00052 0.07460 0.06752 0.22026 13 4 C 1S 0.02311 0.06461 -0.06720 0.01798 0.00308 14 1PX 0.26119 -0.07556 0.04944 0.19605 -0.11355 15 1PY -0.07670 -0.21662 -0.06329 -0.01929 0.32558 16 1PZ -0.03149 0.11432 0.04829 0.26721 0.34273 17 5 H 1S -0.16355 -0.14489 -0.06858 -0.21083 0.16610 18 6 H 1S 0.08585 0.06788 0.26528 -0.05031 0.23576 19 7 C 1S -0.01011 -0.07909 -0.10521 -0.12593 0.06170 20 1PX -0.00887 0.17091 0.15463 -0.14238 -0.17805 21 1PY -0.24563 -0.15307 -0.00226 -0.21842 0.17681 22 1PZ 0.03409 0.01513 0.11392 0.02135 0.04546 23 8 C 1S -0.03040 -0.06277 0.06224 0.15449 -0.05211 24 1PX -0.06116 0.15244 0.19250 -0.13870 -0.11582 25 1PY 0.23947 0.17703 -0.07151 -0.09971 0.23141 26 1PZ -0.03571 0.01027 0.08633 0.03115 0.07366 27 9 H 1S 0.06517 0.11507 -0.00397 -0.04905 -0.30587 28 10 C 1S -0.03272 0.00292 -0.07382 -0.14164 0.09301 29 1PX 0.24329 0.02483 -0.11936 0.30318 0.07655 30 1PY 0.12540 0.26026 0.12051 0.07658 -0.06917 31 1PZ 0.02827 -0.02174 0.00225 0.06599 0.08576 32 11 C 1S -0.05379 0.01537 0.08226 0.14424 -0.08698 33 1PX 0.27350 0.04999 -0.25870 0.05923 0.13657 34 1PY -0.09290 -0.24801 -0.06113 0.10832 0.02850 35 1PZ 0.05770 0.02029 0.00882 0.01678 0.07908 36 12 H 1S -0.17130 -0.13561 0.09591 0.14260 -0.19533 37 13 H 1S -0.19255 -0.11048 -0.01848 -0.27637 0.02799 38 14 H 1S -0.21476 -0.09402 0.17977 0.06732 -0.13183 39 15 S 1S 0.13968 -0.03119 0.13668 -0.06136 0.05878 40 1PX -0.01716 0.12625 0.14323 -0.09200 0.02799 41 1PY -0.27243 0.21300 -0.10549 0.03526 0.09376 42 1PZ -0.05155 0.05890 0.02802 0.16320 0.09615 43 1D 0 0.01174 -0.01152 0.04003 -0.02422 0.01035 44 1D+1 0.00087 -0.00124 -0.01258 -0.01688 -0.02015 45 1D-1 -0.02499 0.01154 0.01899 0.00525 -0.00944 46 1D+2 0.02428 -0.04088 0.00846 -0.00943 0.01162 47 1D-2 0.02974 -0.00831 0.01015 -0.01164 -0.00461 48 16 O 1S -0.01349 0.06309 0.13123 -0.05585 -0.05270 49 1PX -0.19499 0.38358 0.07893 -0.09894 0.06317 50 1PY 0.28478 -0.10581 0.01675 -0.24660 -0.06104 51 1PZ 0.03835 -0.08492 0.38560 0.03583 0.09954 52 17 O 1S -0.16619 0.08478 -0.05974 0.22279 0.06287 53 1PX -0.00808 0.07143 0.10979 -0.02909 0.05324 54 1PY -0.13162 0.12243 -0.10583 0.04052 0.08438 55 1PZ 0.13835 -0.07705 0.11326 -0.25306 -0.04328 56 18 H 1S -0.03600 0.25325 -0.23968 -0.04657 -0.00190 57 19 H 1S 0.01088 0.12470 0.00993 0.19537 0.18385 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S -0.02996 0.02618 -0.01930 -0.03003 0.03376 2 1PX 0.19023 -0.03193 0.06853 0.19704 0.03968 3 1PY -0.00627 0.34791 -0.14699 0.13070 0.09454 4 1PZ -0.12073 -0.12853 -0.09700 -0.06228 0.21057 5 2 C 1S 0.11163 0.03522 -0.01081 -0.04480 -0.01700 6 1PX -0.12696 -0.00132 0.05438 -0.31110 -0.12117 7 1PY -0.15321 -0.27677 -0.01590 0.01555 -0.08993 8 1PZ 0.04627 -0.08450 -0.03126 -0.05759 0.21253 9 3 C 1S -0.02537 0.04759 0.02965 0.00665 0.00639 10 1PX -0.07635 -0.00602 -0.36423 -0.08644 -0.18939 11 1PY 0.19421 0.26564 0.01725 -0.07992 0.05578 12 1PZ 0.14649 -0.15152 -0.04925 0.02765 0.05466 13 4 C 1S -0.00060 0.02614 -0.03039 -0.03389 -0.01457 14 1PX 0.00867 0.20629 0.25897 0.17395 0.07512 15 1PY -0.12256 -0.00713 -0.14194 0.33966 -0.29165 16 1PZ 0.43079 -0.12780 0.16197 0.09796 -0.18137 17 5 H 1S -0.10137 -0.03741 0.26633 -0.07175 -0.06898 18 6 H 1S -0.09791 0.15157 -0.14017 0.00220 0.17266 19 7 C 1S -0.00312 -0.05616 -0.03447 0.05024 0.01214 20 1PX 0.03162 -0.10461 0.10401 0.21066 -0.09312 21 1PY -0.12997 -0.03881 0.39668 -0.11540 -0.08564 22 1PZ 0.05443 -0.08731 -0.04729 0.04479 0.20521 23 8 C 1S -0.00385 0.00896 0.05983 0.02165 -0.04175 24 1PX -0.02825 -0.13743 0.10255 0.23814 0.04732 25 1PY -0.18043 -0.01844 0.37317 -0.18002 0.09670 26 1PZ 0.11590 -0.10397 -0.01155 0.07987 0.12142 27 9 H 1S -0.05402 0.06500 0.02345 -0.25380 0.24121 28 10 C 1S -0.05474 -0.03961 0.01138 -0.04073 -0.00539 29 1PX -0.15713 0.03240 0.04975 -0.26220 -0.17588 30 1PY -0.15763 -0.25592 0.00781 0.07452 -0.17779 31 1PZ 0.04930 -0.03156 0.00451 -0.03537 0.13977 32 11 C 1S 0.01135 0.00301 -0.05745 -0.00887 -0.03670 33 1PX -0.10697 -0.09907 -0.33919 -0.05891 -0.01273 34 1PY 0.15494 0.26068 -0.00870 -0.11305 0.18086 35 1PZ 0.00673 -0.09729 -0.06900 0.00674 0.16825 36 12 H 1S 0.13527 0.00510 -0.23203 0.15340 -0.07866 37 13 H 1S 0.12492 0.06805 -0.02728 0.10856 0.18009 38 14 H 1S 0.12046 0.15845 0.19668 -0.00250 0.02237 39 15 S 1S 0.03965 0.02813 0.02117 0.04189 -0.00753 40 1PX 0.23770 -0.01204 -0.02529 -0.27370 -0.11924 41 1PY 0.04550 -0.13394 -0.10268 -0.12491 0.22778 42 1PZ -0.11310 0.13522 0.06315 0.14858 0.03717 43 1D 0 0.04048 -0.03160 -0.01526 -0.04635 -0.04466 44 1D+1 -0.02350 0.00643 -0.00737 0.01903 0.03090 45 1D-1 -0.04097 0.02022 -0.00087 -0.00576 -0.02731 46 1D+2 -0.00521 -0.00466 -0.00793 0.01646 -0.03127 47 1D-2 -0.00394 0.03984 -0.00217 0.01109 -0.01693 48 16 O 1S -0.02688 0.13610 -0.01930 -0.06037 -0.14741 49 1PX 0.03667 0.36468 -0.12700 -0.12689 -0.10494 50 1PY 0.22166 0.09980 -0.01974 0.00651 -0.19957 51 1PZ -0.20615 0.20008 -0.07611 -0.06872 -0.22099 52 17 O 1S -0.14514 0.12456 0.05671 0.13654 0.04452 53 1PX 0.20347 -0.01573 -0.00625 -0.25552 -0.17061 54 1PY 0.07114 -0.11813 -0.07582 -0.07640 0.30073 55 1PZ 0.24512 -0.20512 -0.09638 -0.26291 -0.11643 56 18 H 1S 0.08360 0.18743 0.02453 0.09072 -0.09146 57 19 H 1S 0.30526 -0.05998 0.12675 0.01873 -0.09876 21 22 23 24 25 O O O O O Eigenvalues -- -0.47460 -0.46802 -0.45089 -0.44569 -0.40966 1 1 C 1S 0.06958 -0.04675 0.03258 -0.01067 -0.00484 2 1PX -0.01888 0.01831 -0.13506 0.11630 -0.00352 3 1PY -0.06461 0.11044 -0.10202 -0.00661 -0.10407 4 1PZ 0.10581 0.21373 -0.12682 0.05991 -0.16492 5 2 C 1S -0.04704 0.01122 -0.00522 -0.00800 -0.00019 6 1PX 0.09701 -0.12351 0.00501 -0.23348 0.05356 7 1PY -0.05398 -0.00142 0.24372 0.16677 0.06795 8 1PZ -0.15208 -0.16546 -0.06101 -0.02805 -0.09728 9 3 C 1S 0.03739 -0.03128 0.00380 0.00330 -0.00305 10 1PX -0.13688 0.06072 -0.08380 0.15846 -0.04149 11 1PY -0.06204 0.00232 -0.24980 -0.16758 -0.06966 12 1PZ -0.18398 -0.15793 0.05278 0.01539 -0.05097 13 4 C 1S -0.05462 0.04814 -0.01780 0.07793 0.05629 14 1PX 0.06040 -0.03718 -0.11426 -0.13429 0.17676 15 1PY -0.09908 0.04265 0.03598 0.18237 0.14160 16 1PZ 0.11323 0.12746 0.09809 -0.16002 -0.09708 17 5 H 1S -0.03834 -0.03086 -0.23337 -0.14844 -0.02519 18 6 H 1S 0.05391 0.14623 -0.09943 -0.00046 -0.16340 19 7 C 1S 0.04157 -0.01938 -0.00737 0.00502 0.00361 20 1PX -0.14886 0.18909 -0.04363 0.21626 -0.02497 21 1PY -0.11631 -0.03439 -0.27585 -0.15410 -0.02478 22 1PZ -0.24614 -0.20422 -0.00429 0.07704 0.03255 23 8 C 1S -0.04122 0.02065 -0.01012 0.00510 0.02295 24 1PX 0.25936 -0.07942 0.03934 -0.16565 0.05775 25 1PY -0.01052 0.02242 0.27560 0.14807 0.05375 26 1PZ -0.18970 -0.27443 0.02757 -0.05866 0.09596 27 9 H 1S 0.00210 -0.05189 -0.07944 -0.03737 -0.03532 28 10 C 1S 0.01659 -0.02117 0.00146 -0.01027 -0.00235 29 1PX -0.23371 0.17830 -0.05787 0.16929 -0.06879 30 1PY -0.10796 -0.06150 -0.29812 -0.16109 -0.00631 31 1PZ -0.29210 -0.26606 0.04696 0.04030 0.16269 32 11 C 1S -0.03195 0.00637 -0.00457 0.00436 0.00004 33 1PX 0.26941 -0.13495 0.03470 -0.20356 0.00264 34 1PY 0.03394 0.01477 0.30111 0.15492 0.03941 35 1PZ -0.22416 -0.31798 -0.02003 -0.03075 0.14680 36 12 H 1S -0.01506 -0.03283 -0.23130 -0.13896 -0.02476 37 13 H 1S 0.23255 -0.08445 0.18045 -0.04802 0.04076 38 14 H 1S -0.16564 0.15304 0.08032 0.21453 -0.01147 39 15 S 1S 0.11087 -0.08455 -0.09929 0.11580 0.04819 40 1PX 0.17667 -0.15176 -0.11438 0.15315 0.00095 41 1PY 0.00047 0.20638 -0.06112 -0.02263 -0.05051 42 1PZ 0.13568 -0.09750 -0.11324 0.11758 0.05930 43 1D 0 -0.01538 0.03500 0.07189 -0.07296 0.01352 44 1D+1 -0.05747 0.03663 0.04239 -0.08123 -0.03582 45 1D-1 0.01311 -0.08358 0.05175 0.00771 -0.17107 46 1D+2 0.00035 0.00945 -0.00057 0.01302 0.07039 47 1D-2 -0.02366 0.01103 -0.01914 -0.00454 0.08094 48 16 O 1S -0.06512 -0.05612 0.08617 -0.06933 0.04297 49 1PX -0.20554 -0.04196 -0.00919 -0.13928 -0.07792 50 1PY -0.19483 0.05048 -0.06489 -0.03402 0.19499 51 1PZ 0.07168 -0.01280 0.19476 -0.18926 0.44435 52 17 O 1S 0.06536 -0.05882 -0.06776 0.06852 0.01248 53 1PX 0.32777 -0.26696 -0.29506 0.48167 0.16417 54 1PY -0.00449 0.41240 -0.23191 -0.03236 0.65665 55 1PZ -0.11267 0.15887 0.19341 -0.20846 0.02761 56 18 H 1S -0.05645 -0.13590 0.05797 -0.04207 0.10998 57 19 H 1S 0.07229 0.11256 0.05315 -0.11179 -0.05593 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 0.00405 1 1 C 1S -0.00102 -0.00158 0.00699 -0.02296 0.01009 2 1PX -0.14815 -0.00917 0.05274 -0.11529 0.02209 3 1PY -0.17799 -0.00290 -0.03800 0.08570 -0.01112 4 1PZ 0.13824 0.09477 -0.15366 -0.01160 -0.00587 5 2 C 1S 0.07188 0.00915 0.00274 -0.01922 0.00114 6 1PX 0.20278 0.04907 -0.08381 -0.00574 -0.08266 7 1PY 0.19677 -0.01850 0.04442 0.01643 0.05135 8 1PZ 0.10143 -0.24589 0.48668 0.08018 0.51414 9 3 C 1S -0.00618 0.00272 0.00334 -0.02588 0.00150 10 1PX -0.06085 -0.02701 -0.06007 -0.10858 0.01680 11 1PY -0.11495 0.01990 0.03648 0.03263 -0.01129 12 1PZ -0.00678 0.25475 0.47438 0.08464 -0.07376 13 4 C 1S 0.03106 -0.01542 -0.01703 0.12830 0.01450 14 1PX 0.14531 -0.03403 -0.02751 0.32347 0.03008 15 1PY 0.13347 -0.04039 -0.03912 0.19113 0.02375 16 1PZ -0.01033 -0.06762 -0.12067 -0.10316 -0.00751 17 5 H 1S -0.04337 -0.00073 0.00093 -0.00288 0.00035 18 6 H 1S -0.02151 0.05507 -0.13174 0.05841 -0.06210 19 7 C 1S -0.01553 -0.00020 0.00338 -0.01318 0.00119 20 1PX -0.10807 0.09052 0.00046 -0.02033 0.07704 21 1PY -0.03315 -0.05378 0.00473 -0.00450 -0.04409 22 1PZ 0.02808 -0.55295 0.04293 -0.06115 -0.46051 23 8 C 1S 0.03088 -0.00527 -0.00604 0.03497 0.00183 24 1PX 0.11888 -0.10252 -0.01873 0.05426 0.07726 25 1PY 0.07097 0.04945 0.00224 0.02629 -0.03820 26 1PZ -0.06732 0.55946 0.03053 0.10134 -0.44394 27 9 H 1S -0.07885 0.04591 0.07262 -0.02244 -0.00367 28 10 C 1S 0.00593 0.00204 0.00234 -0.01216 0.00109 29 1PX -0.03922 -0.03919 0.07775 -0.03472 -0.08377 30 1PY -0.04123 0.02340 -0.03868 0.00304 0.04602 31 1PZ -0.09561 0.27793 -0.41924 -0.03838 0.51471 32 11 C 1S 0.01534 0.00116 -0.00072 -0.00014 -0.00023 33 1PX 0.09860 0.04876 0.06444 0.03328 0.00679 34 1PY 0.05109 -0.02489 -0.04004 -0.00703 -0.00258 35 1PZ -0.02570 -0.29275 -0.42323 -0.11354 -0.03946 36 12 H 1S -0.04750 -0.00319 -0.00294 0.00869 0.00039 37 13 H 1S 0.06427 -0.00331 -0.00483 0.02358 0.00005 38 14 H 1S -0.04600 0.00121 0.00378 -0.01302 0.00060 39 15 S 1S 0.09206 0.07614 0.07320 -0.39552 -0.02818 40 1PX 0.02043 0.04082 0.04126 -0.42213 0.05079 41 1PY -0.06582 -0.00560 -0.05864 0.04949 0.00220 42 1PZ 0.02988 0.03709 0.04739 -0.23824 0.03868 43 1D 0 -0.08851 -0.02802 -0.00683 0.03492 0.02208 44 1D+1 0.03606 0.02728 0.02537 -0.18465 0.00371 45 1D-1 -0.07248 -0.00591 -0.02280 0.01699 -0.00021 46 1D+2 -0.00479 -0.00139 0.01441 -0.02501 0.00074 47 1D-2 0.06176 -0.00159 0.00704 0.05806 0.00431 48 16 O 1S 0.01707 -0.01642 0.00781 0.06172 -0.00505 49 1PX 0.40854 0.01572 -0.03139 0.09080 0.01625 50 1PY 0.48329 0.05351 0.02457 -0.14350 -0.01795 51 1PZ -0.41214 -0.05385 0.13898 -0.14504 -0.00414 52 17 O 1S 0.02335 0.00978 0.00889 -0.03845 0.01320 53 1PX -0.06081 -0.05409 -0.05417 0.43906 -0.02357 54 1PY 0.08897 0.01709 0.09520 -0.03713 -0.00371 55 1PZ -0.17602 -0.07785 -0.04315 0.24056 0.03950 56 18 H 1S -0.21832 -0.08680 0.14807 -0.00788 0.07380 57 19 H 1S -0.00474 -0.06602 -0.11841 -0.02974 0.00811 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04945 0.09008 1 1 C 1S -0.02107 0.06276 0.07728 0.01022 -0.00502 2 1PX -0.04758 0.19507 0.16032 0.05466 -0.01855 3 1PY 0.02977 -0.11450 -0.09687 -0.00581 0.00346 4 1PZ -0.00785 0.06622 0.06286 0.00666 -0.02490 5 2 C 1S 0.00430 0.02045 -0.01721 0.03487 -0.00863 6 1PX 0.03529 0.02325 0.01490 0.02959 0.05405 7 1PY -0.02276 0.00305 0.00058 -0.00366 -0.03253 8 1PZ -0.21361 0.01379 -0.07720 0.00076 -0.37390 9 3 C 1S 0.00093 -0.06289 0.00178 0.00782 0.00219 10 1PX -0.10084 -0.06208 0.01235 -0.00047 -0.06510 11 1PY 0.05381 0.00625 0.00170 -0.03552 0.04437 12 1PZ 0.55737 0.00095 0.13396 -0.03690 0.39048 13 4 C 1S -0.04192 -0.02149 0.14875 -0.17878 0.02388 14 1PX -0.07317 -0.08253 0.28121 -0.28655 0.03611 15 1PY -0.05226 -0.06314 0.18584 -0.21418 0.03545 16 1PZ 0.01154 0.02060 -0.12876 0.09911 0.00247 17 5 H 1S 0.00144 0.00325 -0.00171 0.00246 -0.00249 18 6 H 1S 0.03047 -0.07756 0.00252 0.00190 0.05334 19 7 C 1S -0.00707 0.01642 0.02350 -0.00003 0.00039 20 1PX 0.04764 0.01925 0.03780 -0.00615 -0.06601 21 1PY -0.02860 -0.00499 -0.01616 0.00566 0.03675 22 1PZ -0.33297 -0.01807 -0.05260 0.04503 0.38882 23 8 C 1S -0.00985 0.00553 0.02768 -0.03286 0.00091 24 1PX 0.04320 0.00992 0.03400 -0.03361 0.06833 25 1PY -0.03509 0.00767 0.02001 -0.02392 -0.03164 26 1PZ -0.33046 -0.02014 -0.00052 -0.00757 -0.39548 27 9 H 1S 0.04232 0.05047 0.06542 -0.00134 0.05833 28 10 C 1S 0.00046 -0.00403 -0.00271 0.00773 0.00111 29 1PX 0.03335 -0.00775 0.01749 0.00112 -0.06887 30 1PY -0.01894 0.00416 -0.01025 -0.00149 0.03959 31 1PZ -0.19388 0.00840 -0.11540 0.04670 0.41509 32 11 C 1S 0.00227 -0.00464 -0.00394 0.00344 -0.00276 33 1PX -0.08477 -0.00605 -0.02717 0.01282 0.06565 34 1PY 0.04934 -0.00004 0.01132 -0.00635 -0.03658 35 1PZ 0.53037 0.01084 0.14326 -0.06230 -0.41109 36 12 H 1S 0.00098 -0.00210 -0.00055 -0.00740 0.00446 37 13 H 1S -0.00141 0.00238 0.00690 -0.00943 -0.00006 38 14 H 1S -0.00189 0.00294 0.00592 0.00042 0.00044 39 15 S 1S 0.04844 0.15613 -0.21160 0.01725 -0.00634 40 1PX -0.13019 -0.35295 0.34440 -0.44860 0.03243 41 1PY -0.10356 0.61417 0.26957 -0.26587 0.03811 42 1PZ -0.07128 -0.02069 0.47050 0.53156 -0.00228 43 1D 0 -0.04024 0.00045 0.24778 0.31401 -0.00638 44 1D+1 -0.01367 -0.02238 0.02924 0.00528 -0.00502 45 1D-1 -0.00422 0.04484 -0.01451 -0.04490 -0.00872 46 1D+2 -0.02196 0.07889 0.05852 -0.07616 0.01686 47 1D-2 -0.01809 0.10463 0.08844 -0.08296 0.01961 48 16 O 1S 0.02746 -0.19545 -0.09606 -0.02883 0.00368 49 1PX -0.01068 0.08530 0.06152 0.09903 -0.02609 50 1PY 0.00698 0.31175 -0.01418 0.09019 0.00885 51 1PZ -0.01844 0.31344 -0.01009 -0.08218 -0.00254 52 17 O 1S -0.02197 -0.03523 0.14029 0.13228 0.00008 53 1PX 0.04836 0.15239 -0.13761 0.16212 -0.01351 54 1PY 0.04943 -0.26844 -0.13903 0.07377 -0.01526 55 1PZ -0.06194 -0.15915 0.35164 0.24817 0.00157 56 18 H 1S -0.03234 0.01183 -0.02480 -0.03102 -0.06625 57 19 H 1S -0.08353 0.01195 -0.06771 -0.07368 -0.07668 36 37 38 39 40 V V V V V Eigenvalues -- 0.11161 0.12330 0.13721 0.16165 0.17055 1 1 C 1S 0.20862 -0.26222 -0.11209 0.17945 0.05407 2 1PX 0.46514 0.22465 0.39086 -0.04955 -0.18625 3 1PY -0.34481 0.36800 0.16004 -0.13914 -0.12224 4 1PZ 0.17146 -0.02765 0.04822 0.04646 -0.04117 5 2 C 1S -0.03727 0.14613 0.19063 -0.32187 -0.27633 6 1PX 0.08641 0.39279 0.18526 -0.26305 0.04791 7 1PY -0.14518 0.20516 0.29514 0.31461 -0.22476 8 1PZ -0.00524 0.04469 -0.01100 -0.06850 0.04561 9 3 C 1S -0.00253 0.13280 -0.25407 0.33325 -0.29936 10 1PX 0.11059 0.39199 -0.24521 0.20942 0.11027 11 1PY -0.15770 -0.04518 0.30195 0.34935 0.23287 12 1PZ 0.05403 0.06562 -0.06199 -0.01224 -0.02649 13 4 C 1S -0.04745 -0.15851 0.12976 -0.11666 0.00167 14 1PX 0.10262 0.28252 -0.31887 0.12238 -0.14090 15 1PY -0.07743 -0.21014 0.25454 -0.06672 0.14816 16 1PZ 0.02741 0.11582 -0.10972 0.12358 0.06893 17 5 H 1S 0.02880 -0.05690 -0.07944 -0.23621 0.08783 18 6 H 1S 0.11921 -0.03512 0.00191 -0.08224 0.04753 19 7 C 1S 0.11146 0.02026 -0.08140 0.02061 0.00734 20 1PX 0.13653 0.19983 -0.02504 -0.01486 0.32455 21 1PY -0.07659 0.03072 0.11993 0.17278 -0.05864 22 1PZ 0.04743 0.02934 -0.01016 -0.02081 0.05289 23 8 C 1S -0.00199 0.04428 0.11841 -0.01316 0.01749 24 1PX 0.03485 0.21335 0.03166 -0.02967 0.40076 25 1PY -0.02415 0.03641 0.16014 0.16488 0.12041 26 1PZ -0.00667 0.03297 -0.01302 -0.01224 0.06389 27 9 H 1S -0.07500 -0.03007 0.11416 0.09985 0.18466 28 10 C 1S 0.01092 0.07189 -0.03406 0.07890 0.00001 29 1PX 0.03509 0.12866 -0.09105 -0.03880 0.27350 30 1PY -0.04161 -0.02921 0.16667 0.23922 -0.01786 31 1PZ 0.02188 0.02316 -0.02740 -0.03168 0.04297 32 11 C 1S -0.01202 0.07689 0.01261 -0.08179 -0.01226 33 1PX -0.00228 0.13328 0.05148 -0.01198 0.21932 34 1PY -0.04251 0.08261 0.16552 0.23742 0.00745 35 1PZ -0.01051 0.01416 -0.00975 -0.02193 0.03756 36 12 H 1S -0.04395 -0.03189 0.09231 0.22780 0.07198 37 13 H 1S -0.00514 0.06118 0.07497 0.04644 0.25482 38 14 H 1S 0.04962 0.04748 -0.06117 -0.05956 0.24845 39 15 S 1S -0.06133 0.01369 -0.02300 0.00241 0.00773 40 1PX -0.00253 -0.02045 0.03828 -0.03064 -0.01086 41 1PY -0.21543 0.05865 -0.09879 -0.01664 -0.01879 42 1PZ -0.16292 -0.00991 -0.02251 -0.02073 0.00833 43 1D 0 -0.08474 0.00305 -0.01759 0.00180 0.01064 44 1D+1 -0.05074 -0.01934 -0.00144 -0.01613 0.04307 45 1D-1 0.15503 -0.01959 0.11120 0.03139 -0.03483 46 1D+2 -0.18531 -0.02257 -0.00610 -0.07863 0.07613 47 1D-2 -0.03945 -0.00472 -0.08041 -0.01992 -0.05408 48 16 O 1S -0.11413 0.00391 -0.03709 -0.01924 0.02169 49 1PX 0.42237 -0.12081 0.08102 0.07696 0.00192 50 1PY -0.23370 -0.00233 -0.10945 0.00086 0.04030 51 1PZ 0.15908 -0.00860 0.03365 0.03073 -0.02158 52 17 O 1S -0.02706 -0.00565 -0.00027 -0.00541 0.00038 53 1PX -0.00642 0.00140 -0.00830 0.00552 0.01528 54 1PY 0.10404 -0.01970 0.05522 0.01341 -0.00141 55 1PZ -0.02385 -0.01715 0.01068 -0.01048 -0.00188 56 18 H 1S 0.02380 -0.01119 -0.02059 -0.03707 0.00481 57 19 H 1S -0.00943 -0.07405 0.09775 -0.06650 -0.04668 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18554 0.19297 1 1 C 1S -0.04362 0.07936 -0.01514 -0.01232 0.06569 2 1PX -0.08229 -0.00349 -0.00266 -0.05200 -0.15861 3 1PY -0.04930 0.06939 0.05134 0.03379 0.18580 4 1PZ -0.03710 -0.01585 -0.00313 -0.07815 0.57975 5 2 C 1S 0.03242 -0.32778 -0.11895 -0.17300 -0.00609 6 1PX 0.08095 0.22412 0.22866 0.21962 0.04712 7 1PY -0.30532 0.13117 -0.05559 -0.07757 -0.08526 8 1PZ 0.03955 0.01080 0.07084 0.04820 -0.08337 9 3 C 1S -0.07522 0.29639 0.10441 -0.13064 -0.06462 10 1PX -0.05670 -0.27239 -0.15754 0.22777 0.01107 11 1PY -0.27569 0.13095 -0.10927 0.12840 -0.00924 12 1PZ 0.03705 -0.01078 -0.09454 0.04501 0.03939 13 4 C 1S 0.04700 -0.07289 0.02213 -0.03720 0.03653 14 1PX 0.01531 -0.01550 -0.00413 0.00164 -0.01107 15 1PY -0.10099 -0.01938 0.21005 -0.08527 -0.00993 16 1PZ -0.12169 -0.28194 0.42819 -0.12072 -0.02883 17 5 H 1S -0.08192 -0.00232 0.01832 0.02250 0.03088 18 6 H 1S 0.08687 -0.10556 -0.02534 0.03373 -0.56653 19 7 C 1S -0.05111 0.05462 0.11260 0.35592 0.02621 20 1PX 0.30838 0.34844 0.21317 -0.02336 0.01560 21 1PY 0.13533 -0.00901 -0.08937 -0.31193 -0.04013 22 1PZ 0.03823 0.06314 0.03324 0.02251 0.04319 23 8 C 1S -0.00187 -0.14188 0.02756 0.34227 0.03808 24 1PX -0.21968 -0.21215 -0.31974 -0.07892 0.00779 25 1PY 0.04360 -0.13455 0.00217 0.31535 0.03166 26 1PZ -0.04880 -0.03952 -0.02143 -0.05078 -0.01369 27 9 H 1S -0.20452 -0.10614 0.40449 -0.10066 -0.04896 28 10 C 1S 0.10782 -0.14213 -0.12403 -0.17585 -0.01783 29 1PX -0.11846 -0.03605 -0.22553 -0.30315 -0.01271 30 1PY 0.44989 -0.18086 0.02150 0.09934 0.03733 31 1PZ -0.05700 0.01755 -0.05029 -0.05523 -0.00014 32 11 C 1S -0.07611 0.18720 0.04841 -0.18019 -0.03737 33 1PX 0.16242 0.22110 0.03157 -0.28394 -0.00297 34 1PY 0.49742 -0.12554 -0.00610 -0.13498 0.00061 35 1PZ -0.01969 0.04400 0.01060 -0.03308 -0.01346 36 12 H 1S 0.08402 0.00312 -0.00704 0.05329 0.00287 37 13 H 1S 0.08039 -0.02345 -0.08554 -0.05738 0.02544 38 14 H 1S -0.00969 0.12476 -0.00564 -0.05987 0.02459 39 15 S 1S 0.00011 -0.00726 0.00715 0.00269 -0.00361 40 1PX 0.00203 -0.00546 0.02295 -0.02221 0.00912 41 1PY 0.02255 0.00270 -0.00952 0.00714 -0.01402 42 1PZ 0.01773 0.01745 -0.03493 0.01386 0.01722 43 1D 0 -0.00064 0.00527 -0.01233 0.01058 -0.00141 44 1D+1 0.04142 0.09329 -0.18446 0.14842 -0.06237 45 1D-1 -0.06131 0.03879 -0.04915 -0.02821 0.12738 46 1D+2 0.03113 0.00136 0.01981 0.04201 -0.13012 47 1D-2 0.05884 0.00460 -0.01565 -0.04641 -0.01658 48 16 O 1S 0.01396 0.00096 0.00848 0.01575 -0.00827 49 1PX -0.03241 0.00005 -0.00390 -0.02924 0.01793 50 1PY 0.01508 -0.00383 0.00034 0.01871 0.00814 51 1PZ -0.01658 0.00163 -0.00583 -0.01001 -0.05398 52 17 O 1S 0.00418 0.00520 -0.00935 0.00257 0.00536 53 1PX 0.00725 0.02179 -0.04638 0.03904 -0.01596 54 1PY -0.02153 0.00941 -0.00692 -0.00596 0.02945 55 1PZ 0.00675 0.01089 -0.01843 0.00314 0.01400 56 18 H 1S 0.03617 -0.10224 -0.00661 -0.05957 0.44308 57 19 H 1S 0.07769 0.34514 -0.42510 0.13547 -0.00075 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20676 0.20926 0.21086 1 1 C 1S 0.10337 -0.36198 0.26135 -0.04366 0.09869 2 1PX 0.01184 -0.03628 -0.02105 0.05899 0.07284 3 1PY 0.14803 -0.24919 0.14465 0.02047 0.06899 4 1PZ -0.05269 0.18757 -0.07720 0.00905 0.04804 5 2 C 1S -0.00567 -0.02171 0.07113 0.09674 -0.01393 6 1PX 0.15138 0.03185 -0.11740 -0.02909 0.03839 7 1PY -0.07239 0.05045 -0.13260 0.11326 0.03568 8 1PZ 0.03656 -0.02415 0.00174 -0.01689 0.00228 9 3 C 1S 0.00960 0.06793 -0.04839 0.11852 -0.00530 10 1PX -0.13115 0.00179 0.11393 -0.00922 -0.12613 11 1PY -0.09519 -0.01785 -0.10977 -0.14800 0.07132 12 1PZ -0.01250 0.01416 0.02650 0.01285 -0.04323 13 4 C 1S -0.12964 -0.19644 -0.12665 -0.09087 0.36037 14 1PX -0.00399 0.06013 0.12130 0.10852 -0.02194 15 1PY 0.15899 0.15405 0.15008 0.05689 -0.13868 16 1PZ -0.04187 -0.01553 0.03030 0.01924 0.15045 17 5 H 1S -0.17580 -0.13696 0.01599 0.48434 -0.10771 18 6 H 1S -0.12350 0.28279 -0.22068 0.00701 -0.11299 19 7 C 1S 0.30417 0.06412 -0.10996 -0.27113 0.07596 20 1PX -0.10399 0.01499 0.05913 -0.10457 -0.02044 21 1PY -0.07366 0.08528 0.09000 -0.33397 0.06043 22 1PZ -0.01329 0.00165 -0.00060 0.01579 -0.00900 23 8 C 1S -0.25843 0.00200 0.18306 -0.25871 -0.06539 24 1PX 0.14613 -0.00016 -0.01488 -0.14415 0.02416 25 1PY -0.13060 -0.06868 -0.10916 0.22386 -0.02583 26 1PZ 0.03838 0.00375 0.00821 -0.04193 0.01025 27 9 H 1S 0.18547 0.24659 0.21154 0.09142 -0.27062 28 10 C 1S 0.45539 0.07068 -0.06193 -0.05588 0.04964 29 1PX 0.06875 -0.04585 -0.02513 0.05119 0.00858 30 1PY 0.05106 -0.06265 0.03280 0.09650 -0.03957 31 1PZ 0.00363 -0.00132 -0.00697 -0.00076 0.00357 32 11 C 1S -0.39705 0.05206 0.17929 -0.15606 -0.06713 33 1PX -0.10784 -0.02475 -0.02481 0.05971 0.05336 34 1PY 0.07300 0.01562 0.10277 -0.00457 -0.05585 35 1PZ -0.02124 -0.00773 -0.01352 0.01028 0.01408 36 12 H 1S 0.06510 -0.07375 -0.24673 0.40336 0.03665 37 13 H 1S -0.27988 -0.12229 0.05205 0.12029 -0.05294 38 14 H 1S 0.19772 -0.06504 -0.20204 0.16000 0.11903 39 15 S 1S -0.00291 -0.02075 -0.01508 -0.01208 -0.03708 40 1PX 0.00190 -0.04269 -0.03358 -0.01950 -0.02029 41 1PY -0.00574 0.00417 0.01529 0.01460 -0.00251 42 1PZ -0.00384 -0.00950 -0.02733 -0.01594 -0.04614 43 1D 0 0.00941 -0.01340 0.01953 -0.00212 -0.11646 44 1D+1 -0.00205 0.38177 0.41453 0.23757 0.59469 45 1D-1 0.07883 -0.12788 0.29111 0.06898 -0.29594 46 1D+2 0.03593 0.12701 0.03607 0.00802 0.07723 47 1D-2 -0.06736 -0.18121 -0.33849 -0.13879 -0.04872 48 16 O 1S 0.00694 -0.00505 -0.00173 -0.00834 0.00185 49 1PX -0.00824 0.01364 0.01158 0.00015 0.05349 50 1PY 0.00381 0.00587 0.03111 0.00068 -0.11390 51 1PZ 0.00116 -0.02872 0.02977 0.01193 0.02258 52 17 O 1S -0.00114 -0.00041 -0.00367 -0.00177 0.00417 53 1PX 0.00073 0.09353 0.09329 0.05294 0.11259 54 1PY 0.02211 -0.02769 0.06362 0.01250 -0.06143 55 1PZ -0.00218 0.00769 0.00208 0.00283 0.03293 56 18 H 1S -0.15677 0.48113 -0.27328 0.01168 -0.05290 57 19 H 1S 0.13994 0.15345 0.06666 0.03793 -0.36031 51 52 53 54 55 V V V V V Eigenvalues -- 0.21694 0.22032 0.22254 0.22630 0.22874 1 1 C 1S -0.17462 -0.02476 0.01039 0.07775 -0.05090 2 1PX -0.08640 0.02297 -0.01783 0.00043 -0.03433 3 1PY -0.08800 0.02483 0.03277 0.03149 0.00820 4 1PZ -0.06072 -0.00442 -0.00396 -0.01041 -0.04856 5 2 C 1S -0.03312 0.08561 0.01160 0.17377 0.00898 6 1PX 0.02252 0.01748 0.10187 -0.13444 0.01616 7 1PY 0.02007 -0.00232 -0.14109 -0.13559 -0.02179 8 1PZ 0.01249 0.00326 0.03010 -0.01070 0.01332 9 3 C 1S 0.01067 0.07258 -0.04646 -0.13587 -0.02999 10 1PX -0.04897 -0.04642 -0.07600 0.15377 0.00482 11 1PY 0.04093 -0.12978 -0.13912 -0.14762 -0.01258 12 1PZ -0.01750 0.00465 -0.00083 0.04291 -0.01491 13 4 C 1S 0.23680 -0.06988 0.02289 -0.11254 -0.06635 14 1PX 0.05093 0.03911 0.00171 0.02967 -0.04614 15 1PY -0.10215 0.04074 0.01248 0.04840 0.09771 16 1PZ 0.05331 -0.00047 0.00242 -0.03041 0.06710 17 5 H 1S -0.10466 -0.28700 -0.21118 -0.23824 -0.02441 18 6 H 1S 0.17265 0.01314 -0.01944 -0.05309 0.04604 19 7 C 1S 0.05730 0.22135 0.19281 -0.04458 0.01997 20 1PX -0.00727 -0.20002 0.06725 -0.04584 0.00344 21 1PY 0.06489 0.14196 0.11285 0.33112 0.01221 22 1PZ -0.01097 -0.04713 -0.00008 -0.03828 -0.00293 23 8 C 1S -0.01528 0.01536 -0.33764 0.02237 0.00376 24 1PX -0.01246 -0.18879 0.03404 -0.04652 0.00559 25 1PY 0.02545 -0.10292 0.24127 0.33865 0.01660 26 1PZ -0.00337 -0.02156 -0.01449 -0.03902 0.00464 27 9 H 1S -0.19986 0.07245 -0.02052 0.07859 0.12358 28 10 C 1S 0.01187 -0.34651 -0.07650 -0.09010 -0.00463 29 1PX -0.06378 0.25411 0.23268 -0.27798 -0.00358 30 1PY -0.04560 0.25063 -0.15936 -0.22680 -0.00910 31 1PZ -0.00673 0.01983 0.05250 -0.02465 -0.00114 32 11 C 1S -0.06363 -0.21767 0.28715 0.04844 0.00419 33 1PX 0.10384 0.01253 -0.31068 0.33231 -0.00325 34 1PY -0.07449 -0.24079 -0.02763 -0.20435 -0.00926 35 1PZ 0.02511 0.02485 -0.04877 0.07284 0.00087 36 12 H 1S 0.04447 -0.09348 0.42876 0.26126 0.00612 37 13 H 1S -0.07918 0.53282 0.13689 -0.23578 -0.00341 38 14 H 1S 0.15984 0.24873 -0.42555 0.29460 -0.00147 39 15 S 1S 0.02436 -0.00222 -0.00123 -0.00188 0.01074 40 1PX 0.01679 -0.00306 0.00229 -0.00422 -0.00178 41 1PY 0.04588 0.00501 -0.00181 0.00535 -0.02210 42 1PZ 0.02592 -0.00384 -0.00018 -0.00220 0.00256 43 1D 0 0.12648 -0.00048 0.00635 -0.01226 0.02853 44 1D+1 0.01250 0.00952 0.01411 -0.03419 0.36728 45 1D-1 0.74738 -0.01625 0.07121 -0.11120 0.23852 46 1D+2 0.07274 -0.00059 0.07403 -0.08196 -0.49360 47 1D-2 -0.19990 -0.03484 -0.01660 -0.05751 0.70677 48 16 O 1S -0.00384 -0.00051 0.00520 -0.00187 0.01119 49 1PX -0.08831 -0.00520 -0.00559 0.00963 -0.09871 50 1PY 0.15424 -0.00109 0.00493 -0.00398 -0.00216 51 1PZ -0.02230 0.00166 -0.00914 0.01501 -0.01532 52 17 O 1S -0.00224 -0.00105 0.00021 -0.00049 -0.00033 53 1PX -0.00001 0.00345 0.00161 -0.00315 0.06052 54 1PY 0.13150 -0.00285 0.01386 -0.01865 0.03999 55 1PZ -0.01295 -0.00170 0.00102 -0.00143 0.00142 56 18 H 1S 0.09705 0.00490 -0.01150 -0.05910 -0.00065 57 19 H 1S -0.19704 0.04380 -0.01661 0.08854 0.00031 56 57 V V Eigenvalues -- 0.23398 0.26675 1 1 C 1S 0.07602 0.02285 2 1PX 0.05763 0.02418 3 1PY 0.02118 0.00301 4 1PZ 0.08238 0.02711 5 2 C 1S 0.03274 0.00312 6 1PX -0.03766 0.00293 7 1PY 0.00762 0.00122 8 1PZ -0.01582 -0.00303 9 3 C 1S 0.01720 -0.00380 10 1PX 0.06941 -0.01397 11 1PY -0.02275 0.00177 12 1PZ 0.01085 0.00317 13 4 C 1S -0.12679 0.05770 14 1PX -0.03519 0.04083 15 1PY -0.06247 0.03144 16 1PZ 0.05630 -0.02492 17 5 H 1S 0.00398 0.00032 18 6 H 1S -0.07602 -0.01542 19 7 C 1S -0.03334 0.00010 20 1PX -0.02105 0.00007 21 1PY 0.02404 0.00062 22 1PZ -0.00312 0.00064 23 8 C 1S 0.03096 -0.00365 24 1PX -0.01934 0.00164 25 1PY 0.02774 -0.00315 26 1PZ -0.00533 -0.00050 27 9 H 1S 0.05120 -0.01761 28 10 C 1S -0.02204 0.00197 29 1PX -0.03751 0.00218 30 1PY -0.00230 -0.00081 31 1PZ -0.00604 0.00064 32 11 C 1S -0.00552 0.00033 33 1PX 0.04529 -0.00062 34 1PY -0.01726 0.00057 35 1PZ 0.00828 -0.00026 36 12 H 1S -0.00125 0.00150 37 13 H 1S -0.01118 -0.00023 38 14 H 1S 0.04147 -0.00074 39 15 S 1S -0.01082 0.06505 40 1PX -0.03920 0.05894 41 1PY -0.13727 -0.01558 42 1PZ -0.02924 -0.24630 43 1D 0 0.02957 0.86986 44 1D+1 0.04952 0.04311 45 1D-1 0.17032 -0.13956 46 1D+2 0.78686 -0.02393 47 1D-2 0.46747 -0.00944 48 16 O 1S 0.02138 0.01630 49 1PX 0.09399 0.03485 50 1PY -0.14614 -0.07580 51 1PZ -0.07802 -0.03602 52 17 O 1S -0.00470 -0.13139 53 1PX 0.00881 0.00700 54 1PY 0.05436 0.00785 55 1PZ -0.00668 -0.34269 56 18 H 1S 0.00339 -0.00011 57 19 H 1S 0.02450 -0.01018 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09747 2 1PX -0.05990 0.82938 3 1PY 0.09349 0.06072 0.99121 4 1PZ -0.04507 -0.09511 0.05466 1.10137 5 2 C 1S 0.24825 -0.35912 -0.33005 -0.00657 1.10260 6 1PX 0.35398 -0.36033 -0.41790 -0.01499 0.02061 7 1PY 0.25429 -0.35428 -0.21834 -0.00646 0.01067 8 1PZ 0.02747 -0.04341 -0.02488 0.13419 0.00638 9 3 C 1S -0.00337 0.02474 0.01151 0.00384 0.30996 10 1PX -0.00251 0.00854 -0.01405 0.00941 -0.01866 11 1PY -0.00898 0.03917 0.02069 0.00294 0.49012 12 1PZ 0.00486 0.01331 -0.01334 -0.03915 -0.04498 13 4 C 1S -0.02252 -0.01144 0.02420 -0.00886 -0.00864 14 1PX -0.01161 -0.04213 0.01130 -0.01553 0.02298 15 1PY -0.02272 -0.00737 0.02060 -0.00917 -0.01980 16 1PZ 0.01301 0.01430 -0.01572 0.00914 0.00265 17 5 H 1S -0.01433 0.00702 0.01976 -0.00288 -0.01542 18 6 H 1S 0.52294 -0.14193 0.60299 0.54121 -0.01032 19 7 C 1S -0.02938 0.00446 0.01100 -0.00631 0.29552 20 1PX -0.02728 -0.00686 0.03347 -0.00345 0.44176 21 1PY -0.00729 -0.00857 -0.00554 -0.00554 -0.20885 22 1PZ 0.00026 0.01359 -0.00285 -0.03565 0.09383 23 8 C 1S 0.01961 -0.03182 -0.02491 -0.00183 -0.00768 24 1PX 0.02510 -0.03992 -0.03107 -0.00079 -0.01344 25 1PY 0.01984 -0.03201 -0.02147 -0.00285 -0.01899 26 1PZ 0.00061 -0.00751 -0.00089 -0.00908 0.00050 27 9 H 1S 0.00513 -0.00387 -0.00005 -0.00095 0.03097 28 10 C 1S 0.00428 -0.00568 -0.00755 0.00007 -0.02365 29 1PX 0.00263 0.00037 -0.00451 -0.00400 -0.01051 30 1PY -0.00090 -0.00207 -0.00066 0.00211 -0.01112 31 1PZ -0.00228 -0.00945 0.00566 0.02648 -0.00198 32 11 C 1S 0.02606 -0.02560 -0.02380 0.00099 -0.00106 33 1PX 0.03455 -0.03031 -0.03304 0.00405 -0.01664 34 1PY 0.02122 -0.02190 -0.02111 -0.00017 -0.00092 35 1PZ 0.00531 0.00249 -0.00806 -0.01017 -0.00385 36 12 H 1S -0.00689 0.01209 0.00939 0.00088 0.04511 37 13 H 1S 0.00597 -0.00786 -0.00585 -0.00016 0.00667 38 14 H 1S -0.00904 0.00630 0.01010 -0.00117 0.04616 39 15 S 1S 0.05134 0.08967 -0.04453 0.04578 -0.00619 40 1PX 0.00309 0.04380 -0.02804 0.01203 0.03021 41 1PY 0.02520 -0.04049 0.04694 0.02152 -0.00715 42 1PZ 0.01636 0.00190 0.01062 0.00482 -0.01018 43 1D 0 -0.01105 -0.02767 0.01974 -0.01498 -0.00386 44 1D+1 0.00564 0.02094 -0.01575 0.00602 0.01144 45 1D-1 -0.00650 -0.04136 0.03252 -0.01054 -0.00692 46 1D+2 0.00609 0.02304 -0.01711 0.00567 -0.00174 47 1D-2 -0.01563 -0.02290 0.02035 -0.00629 0.00551 48 16 O 1S 0.08066 0.25130 -0.13890 0.09712 0.01816 49 1PX -0.34199 -0.50354 0.38284 -0.26266 0.05667 50 1PY 0.11990 0.26634 -0.00553 0.10851 0.04590 51 1PZ -0.14181 -0.30821 0.17044 -0.01874 -0.00958 52 17 O 1S -0.00557 -0.01221 0.00627 -0.00411 -0.00218 53 1PX 0.00427 -0.01899 0.01524 -0.00421 -0.01005 54 1PY 0.00125 0.04753 -0.04201 0.01052 0.00180 55 1PZ -0.02789 -0.04883 0.02350 -0.02266 -0.00044 56 18 H 1S 0.52936 0.18379 0.27474 -0.75205 -0.01423 57 19 H 1S 0.00295 0.00199 -0.00262 0.00713 0.01263 6 7 8 9 10 6 1PX 0.97857 7 1PY -0.00240 0.98097 8 1PZ -0.00695 0.00364 1.03070 9 3 C 1S 0.05257 -0.48878 0.05178 1.07825 10 1PX 0.12643 0.02350 -0.09256 -0.00790 0.91971 11 1PY 0.06415 -0.60532 0.12993 0.00280 0.02068 12 1PZ -0.09204 0.12298 0.63796 -0.00269 -0.00907 13 4 C 1S -0.00095 0.02371 -0.00176 0.24644 0.38271 14 1PX 0.01811 -0.02532 0.01299 -0.42024 -0.48400 15 1PY 0.01294 0.04036 -0.00732 0.23584 0.32828 16 1PZ 0.00555 -0.01488 -0.04617 -0.10617 -0.15954 17 5 H 1S 0.02654 -0.00391 0.00413 0.04591 -0.00001 18 6 H 1S -0.02192 -0.00273 0.02553 0.02397 0.00277 19 7 C 1S -0.43055 0.19537 -0.08937 -0.00606 -0.00155 20 1PX -0.47067 0.26770 -0.20842 -0.01313 -0.00231 21 1PY 0.26962 -0.01938 0.10770 0.01589 0.01815 22 1PZ -0.20498 0.10842 0.60164 -0.00409 -0.00392 23 8 C 1S 0.00047 0.01074 -0.00149 0.29615 -0.39557 24 1PX 0.00241 0.02119 -0.00521 0.40963 -0.37692 25 1PY -0.01854 0.01934 -0.00334 0.28452 -0.35195 26 1PZ 0.00026 0.00328 0.01546 0.03910 -0.13768 27 9 H 1S -0.00480 -0.04177 0.04573 0.00808 0.01194 28 10 C 1S 0.01493 0.00673 0.00172 -0.00307 0.00049 29 1PX -0.00854 0.01716 0.05104 -0.01933 0.00661 30 1PY 0.02185 -0.01418 -0.02436 -0.00131 -0.00601 31 1PZ 0.04911 -0.02832 -0.31812 -0.00307 0.00241 32 11 C 1S 0.00383 -0.00014 0.00053 -0.02453 0.01471 33 1PX 0.01364 -0.01912 0.00738 -0.01368 -0.00505 34 1PY 0.00968 0.00505 -0.00128 0.00904 -0.00971 35 1PZ 0.00437 -0.00568 -0.02085 -0.00180 0.05537 36 12 H 1S 0.00757 -0.05908 0.00710 -0.01364 0.02479 37 13 H 1S -0.00643 -0.00200 -0.00076 0.04715 -0.05028 38 14 H 1S -0.05609 0.02640 -0.01179 0.00695 -0.00754 39 15 S 1S -0.00336 0.00047 0.00168 0.01516 0.01948 40 1PX 0.02374 -0.00704 -0.02431 0.00203 0.00143 41 1PY -0.00268 -0.02406 -0.01042 0.01767 0.03228 42 1PZ -0.00716 -0.01010 -0.00329 0.00275 -0.00293 43 1D 0 -0.00391 -0.00733 -0.00805 -0.00405 -0.01107 44 1D+1 0.01082 -0.00067 -0.00457 0.00719 0.01067 45 1D-1 -0.00733 -0.01004 0.00041 0.00905 0.01105 46 1D+2 0.00041 0.00377 -0.00620 0.01546 0.03087 47 1D-2 0.00850 0.01275 0.00681 -0.00578 -0.00586 48 16 O 1S 0.01294 0.02639 -0.00273 -0.01313 -0.00982 49 1PX 0.06316 0.04678 0.01209 0.02069 0.00406 50 1PY 0.04076 0.04395 -0.00150 0.01698 0.02426 51 1PZ -0.00029 -0.01456 -0.01432 0.02488 0.01953 52 17 O 1S -0.00121 -0.00228 -0.00041 -0.00166 -0.00264 53 1PX -0.01174 0.00440 0.01111 0.01113 0.01038 54 1PY 0.00085 0.00719 0.00708 -0.01523 -0.01607 55 1PZ 0.00083 -0.00487 -0.00508 -0.01159 -0.01613 56 18 H 1S -0.01700 -0.01583 -0.03479 0.01933 -0.01183 57 19 H 1S 0.01192 -0.02215 -0.06667 0.00976 0.00551 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00277 0.96115 13 4 C 1S -0.18690 0.07763 1.13369 14 1PX 0.30220 -0.14714 0.06714 1.11263 15 1PY -0.07301 0.07175 0.00227 0.04426 1.16921 16 1PZ 0.07722 0.11354 -0.00382 -0.01381 0.02044 17 5 H 1S 0.05892 -0.00541 -0.00883 0.01193 -0.01013 18 6 H 1S 0.03343 -0.06041 0.00374 -0.00063 -0.00275 19 7 C 1S -0.00282 0.00023 0.01963 -0.03538 0.01955 20 1PX -0.01256 -0.00125 0.02687 -0.05024 0.02523 21 1PY 0.01233 0.00314 -0.01568 0.02580 -0.01245 22 1PZ -0.00451 0.01027 0.00705 -0.00499 0.00842 23 8 C 1S -0.27038 -0.04006 -0.02082 0.02913 0.01108 24 1PX -0.35595 -0.13513 -0.01811 0.02546 -0.01109 25 1PY -0.13043 0.01212 0.00775 0.02229 -0.00487 26 1PZ 0.01381 0.61964 -0.00396 0.00683 -0.00798 27 9 H 1S -0.01909 -0.02136 0.50647 0.02665 -0.72969 28 10 C 1S 0.00234 -0.00013 0.02425 -0.03341 0.01298 29 1PX 0.02252 -0.00100 0.03422 -0.04503 0.02207 30 1PY 0.00556 -0.00108 -0.01348 0.02166 -0.00812 31 1PZ 0.00519 -0.00228 0.00761 -0.00736 0.00072 32 11 C 1S -0.00435 0.00269 0.00461 -0.00648 0.00650 33 1PX -0.00600 0.05323 0.00292 0.00005 0.00296 34 1PY -0.01918 -0.03001 0.00175 0.00172 0.00009 35 1PZ -0.03020 -0.31551 0.00013 -0.00461 0.00456 36 12 H 1S 0.00255 0.00285 -0.01375 0.01279 -0.01280 37 13 H 1S -0.03648 -0.00502 -0.00736 0.01274 -0.00525 38 14 H 1S 0.00275 -0.00137 0.00541 -0.00953 0.00346 39 15 S 1S -0.01883 0.00774 0.07588 0.15526 0.11649 40 1PX -0.01844 0.01751 -0.36017 -0.48466 -0.41046 41 1PY 0.00425 -0.00617 -0.18641 -0.29816 -0.10540 42 1PZ 0.00200 0.00751 0.05353 0.08142 0.05808 43 1D 0 0.00588 0.00382 -0.03142 -0.04521 -0.02756 44 1D+1 -0.00794 0.00305 -0.07739 -0.12238 -0.09635 45 1D-1 -0.00050 0.00217 -0.04428 -0.07757 -0.04336 46 1D+2 -0.01067 0.00217 0.01792 0.00275 0.06292 47 1D-2 0.00409 -0.00473 0.07723 0.11959 0.06791 48 16 O 1S -0.00718 -0.00193 0.01049 0.02182 -0.00271 49 1PX 0.02011 0.00480 0.03697 0.05329 0.02403 50 1PY -0.01677 0.00096 0.04538 0.06967 0.07182 51 1PZ 0.00716 0.01128 -0.01870 -0.02058 0.01139 52 17 O 1S 0.00299 0.00100 0.00684 0.00935 0.00576 53 1PX 0.00141 -0.00635 0.12088 0.16783 0.13210 54 1PY 0.00017 -0.00484 0.06291 0.08503 0.02721 55 1PZ 0.01270 0.00315 -0.01774 -0.04110 -0.03524 56 18 H 1S 0.03126 0.06340 -0.00218 -0.00606 -0.00327 57 19 H 1S -0.00537 0.04290 0.50518 0.06071 -0.11959 16 17 18 19 20 16 1PZ 1.19144 17 5 H 1S 0.00373 0.85236 18 6 H 1S 0.00179 0.01411 0.84478 19 7 C 1S -0.00660 0.56903 -0.00582 1.10518 20 1PX -0.00782 -0.05608 0.00563 -0.00881 0.97016 21 1PY 0.00447 0.79306 -0.00119 0.06901 -0.00077 22 1PZ -0.01164 -0.08472 -0.04892 -0.00662 -0.00539 23 8 C 1S 0.00853 0.00917 -0.00424 -0.02403 0.00061 24 1PX 0.01573 -0.00062 -0.00460 0.00326 -0.03126 25 1PY -0.00469 0.00457 -0.00468 -0.01707 0.00187 26 1PZ -0.04031 -0.00019 -0.00340 0.00118 0.04737 27 9 H 1S -0.39214 0.00589 0.00518 -0.00368 -0.00530 28 10 C 1S -0.00966 0.04454 -0.00170 0.00137 0.00003 29 1PX -0.01173 -0.00224 -0.00755 -0.00812 0.00805 30 1PY 0.00466 0.06344 0.00354 -0.00560 0.02088 31 1PZ -0.01461 -0.00579 0.03483 -0.00117 -0.00082 32 11 C 1S -0.00219 -0.01604 0.00177 0.29321 -0.39589 33 1PX -0.00653 -0.01554 0.00272 0.41131 -0.37890 34 1PY 0.00191 -0.00818 0.00027 0.27435 -0.35776 35 1PZ 0.03070 -0.00267 -0.00170 0.04271 -0.13919 36 12 H 1S 0.00641 0.00935 0.00542 0.01019 0.00151 37 13 H 1S 0.00330 -0.01322 0.00015 0.04379 -0.05036 38 14 H 1S -0.00205 -0.01330 -0.00094 -0.01949 0.01196 39 15 S 1S -0.07017 -0.00046 0.01623 0.00974 0.01313 40 1PX 0.20428 0.00289 -0.04206 -0.00154 -0.00332 41 1PY 0.11039 0.00040 0.09957 -0.00398 -0.00396 42 1PZ 0.08088 0.00033 0.01402 0.00080 0.00045 43 1D 0 0.07310 0.00038 -0.00222 -0.00224 -0.00315 44 1D+1 0.00798 0.00053 -0.01037 0.00068 0.00045 45 1D-1 -0.00305 0.00003 0.02602 -0.00245 -0.00256 46 1D+2 -0.01106 -0.00076 -0.01637 0.00382 0.00490 47 1D-2 -0.04941 -0.00144 -0.00252 -0.00296 -0.00404 48 16 O 1S -0.01526 0.00120 -0.01384 0.01040 0.01409 49 1PX -0.01654 -0.00808 0.01205 -0.04428 -0.05228 50 1PY -0.01596 -0.00254 0.00911 0.00480 0.00750 51 1PZ -0.00394 -0.00245 -0.00730 -0.01660 -0.02010 52 17 O 1S 0.02212 0.00008 0.00254 -0.00082 -0.00128 53 1PX -0.06581 -0.00120 0.00945 -0.00093 0.00005 54 1PY -0.03756 0.00021 -0.03478 0.00458 0.00484 55 1PZ 0.06022 0.00053 -0.00403 -0.00476 -0.00713 56 18 H 1S -0.00564 0.00918 0.00184 0.00305 -0.00291 57 19 H 1S 0.81394 0.00183 0.00902 -0.00006 0.00074 21 22 23 24 25 21 1PY 1.06470 22 1PZ -0.00519 1.00211 23 8 C 1S 0.01665 -0.00104 1.10919 24 1PX 0.00177 0.04981 0.00643 0.98327 25 1PY 0.00641 -0.02911 -0.06576 -0.00942 1.07184 26 1PZ -0.03133 -0.31930 0.00803 -0.00798 -0.00453 27 9 H 1S 0.00304 0.00113 -0.01317 -0.01586 -0.01008 28 10 C 1S 0.01074 -0.00096 0.29331 -0.43185 0.21596 29 1PX -0.00897 0.00168 0.44494 -0.46907 0.27054 30 1PY 0.01707 0.00141 -0.19896 0.27175 -0.02440 31 1PZ -0.00250 0.00423 0.09109 -0.21359 0.10764 32 11 C 1S -0.28789 -0.03732 0.00153 0.00266 -0.01091 33 1PX -0.35574 -0.13976 -0.00853 0.01084 0.00858 34 1PY -0.13494 0.01759 0.00536 -0.02202 0.01705 35 1PZ 0.01848 0.65846 -0.00174 0.00650 -0.00158 36 12 H 1S -0.00538 0.00072 0.56862 0.05651 -0.79315 37 13 H 1S -0.03777 -0.00426 -0.01924 0.01631 -0.01169 38 14 H 1S 0.01439 0.00009 0.04355 -0.05524 0.02840 39 15 S 1S -0.00546 -0.00270 0.00609 0.00698 0.00245 40 1PX 0.00451 -0.00012 -0.03753 -0.03382 -0.02166 41 1PY -0.00207 -0.00606 -0.01920 -0.02324 -0.01550 42 1PZ -0.00125 0.00105 0.00310 0.00511 -0.00098 43 1D 0 0.00082 0.00191 -0.00121 0.00046 -0.00192 44 1D+1 0.00056 0.00006 -0.00946 -0.00903 -0.00481 45 1D-1 -0.00044 -0.00070 -0.00684 -0.00795 -0.00432 46 1D+2 -0.00171 0.00079 -0.00122 -0.00421 -0.00241 47 1D-2 0.00094 0.00088 0.00783 0.00705 0.00520 48 16 O 1S -0.00080 0.00161 0.00494 0.00632 0.00599 49 1PX 0.01573 0.00193 0.00279 0.00311 0.00021 50 1PY 0.00023 -0.00329 0.00557 0.00466 0.00141 51 1PZ 0.00274 0.00025 -0.00592 -0.00772 -0.00686 52 17 O 1S 0.00023 0.00078 0.00082 0.00122 0.00015 53 1PX -0.00111 -0.00353 0.01047 0.00914 0.00537 54 1PY -0.00021 0.00317 0.00819 0.00957 0.00791 55 1PZ 0.00268 0.00430 -0.00100 -0.00017 -0.00053 56 18 H 1S 0.00326 0.06017 -0.00452 -0.00639 -0.00400 57 19 H 1S -0.00043 -0.00412 0.00515 0.01698 0.00050 26 27 28 29 30 26 1PZ 1.03693 27 9 H 1S 0.03351 0.80712 28 10 C 1S -0.09030 0.00468 1.10460 29 1PX -0.21377 0.00645 -0.05970 1.02899 30 1PY 0.10845 -0.00106 -0.03781 0.04272 1.00157 31 1PZ 0.63801 0.00319 -0.00567 0.00305 0.00520 32 11 C 1S 0.00138 -0.00080 0.28861 -0.02876 0.48795 33 1PX 0.00329 0.00297 0.04205 0.11131 0.04090 34 1PY -0.00525 -0.00362 -0.48679 0.05003 -0.63155 35 1PZ -0.01032 -0.02542 0.05178 -0.09271 0.12333 36 12 H 1S 0.07996 0.01896 -0.01531 -0.01482 0.00350 37 13 H 1S 0.00330 -0.00333 0.57122 -0.65103 -0.45785 38 14 H 1S -0.01170 0.00044 -0.01813 -0.00158 -0.01974 39 15 S 1S 0.00509 0.00573 0.00057 0.00014 -0.00104 40 1PX -0.03538 0.01587 0.00763 0.01189 -0.00389 41 1PY -0.01928 -0.04680 0.00354 0.00667 -0.00152 42 1PZ -0.00738 -0.02605 -0.00090 -0.00107 -0.00011 43 1D 0 -0.00700 -0.02170 -0.00068 -0.00063 0.00007 44 1D+1 -0.00535 0.01960 0.00252 0.00360 -0.00129 45 1D-1 -0.00252 0.00969 0.00127 0.00229 -0.00086 46 1D+2 -0.00259 -0.02862 0.00178 0.00332 -0.00091 47 1D-2 0.00686 0.00696 -0.00115 -0.00182 0.00092 48 16 O 1S 0.00425 0.01609 -0.00038 -0.00110 0.00035 49 1PX 0.00425 -0.00497 0.00163 0.00076 0.00099 50 1PY 0.00271 -0.05053 0.00190 0.00150 -0.00006 51 1PZ -0.00339 -0.01044 0.00146 0.00326 -0.00120 52 17 O 1S -0.00171 -0.00444 -0.00038 -0.00040 0.00013 53 1PX 0.00989 -0.00412 -0.00179 -0.00333 0.00120 54 1PY 0.01034 0.02749 -0.00175 -0.00313 0.00091 55 1PZ -0.00544 -0.00916 -0.00091 -0.00058 0.00045 56 18 H 1S 0.00292 0.00846 -0.00135 0.00612 -0.00416 57 19 H 1S -0.06251 0.04163 0.00132 0.00257 -0.00097 31 32 33 34 35 31 1PZ 0.98389 32 11 C 1S -0.04879 1.10439 33 1PX -0.09150 -0.06463 1.04547 34 1PY 0.12493 0.02735 -0.03540 0.99290 35 1PZ 0.62255 -0.01239 0.00786 -0.00407 1.01526 36 12 H 1S -0.00337 0.04433 0.00654 -0.06317 0.00690 37 13 H 1S -0.06586 -0.01864 -0.00378 0.02095 -0.00327 38 14 H 1S 0.00101 0.57158 -0.70793 0.33734 -0.14682 39 15 S 1S 0.00181 -0.00100 -0.00168 -0.00121 -0.00178 40 1PX -0.00108 0.00160 -0.00224 0.00154 0.02175 41 1PY 0.00632 0.00129 -0.00005 0.00016 0.00999 42 1PZ -0.00222 -0.00065 -0.00126 -0.00024 0.00495 43 1D 0 -0.00295 -0.00022 -0.00079 0.00028 0.00485 44 1D+1 0.00019 0.00064 -0.00007 0.00038 0.00363 45 1D-1 0.00063 0.00026 0.00020 -0.00019 0.00090 46 1D+2 0.00105 0.00032 -0.00072 -0.00030 0.00213 47 1D-2 -0.00027 0.00107 0.00251 0.00105 -0.00367 48 16 O 1S -0.00008 -0.00059 -0.00153 0.00005 -0.00202 49 1PX -0.00592 0.01179 0.01750 0.00959 -0.00148 50 1PY 0.00275 0.00320 0.00313 0.00243 -0.00055 51 1PZ -0.00468 0.00301 0.00372 0.00196 0.00621 52 17 O 1S -0.00087 -0.00006 -0.00004 0.00008 0.00103 53 1PX 0.00387 -0.00017 0.00109 -0.00058 -0.00774 54 1PY -0.00122 -0.00131 -0.00049 -0.00064 -0.00671 55 1PZ -0.00462 0.00018 0.00020 0.00077 0.00396 56 18 H 1S -0.04192 -0.00030 -0.00107 -0.00087 0.00256 57 19 H 1S -0.00310 -0.00083 -0.00799 0.00442 0.04347 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S -0.01354 0.85440 38 14 H 1S -0.01237 -0.01248 0.85082 39 15 S 1S -0.00052 0.00036 0.00206 1.83090 40 1PX -0.00653 -0.00735 0.00008 0.27536 1.04366 41 1PY 0.00042 -0.00484 -0.00036 -0.09195 -0.02054 42 1PZ 0.00149 0.00051 0.00011 0.20133 0.13802 43 1D 0 0.00088 0.00012 -0.00043 -0.04027 -0.00760 44 1D+1 -0.00198 -0.00190 0.00022 0.08212 0.07447 45 1D-1 -0.00018 -0.00145 -0.00015 -0.02726 -0.00395 46 1D+2 -0.00070 -0.00140 0.00085 0.02007 0.01467 47 1D-2 0.00066 0.00151 -0.00100 -0.01681 -0.06475 48 16 O 1S -0.00188 0.00114 0.00160 0.00017 -0.08906 49 1PX 0.00241 0.00193 -0.00945 0.06516 0.10848 50 1PY -0.00134 0.00044 -0.00001 -0.15040 0.31262 51 1PZ 0.00196 -0.00137 -0.00283 -0.07040 0.15037 52 17 O 1S 0.00042 0.00024 -0.00020 0.08299 0.00493 53 1PX 0.00215 0.00205 -0.00018 -0.10410 0.39032 54 1PY -0.00034 0.00216 0.00073 0.02302 -0.01867 55 1PZ 0.00092 0.00027 -0.00113 0.24472 -0.11111 56 18 H 1S 0.00384 -0.00038 0.00098 0.00016 -0.00840 57 19 H 1S 0.00441 0.00068 0.00064 -0.01019 -0.00056 41 42 43 44 45 41 1PY 0.76786 42 1PZ -0.05228 0.78728 43 1D 0 0.00871 -0.19062 0.08238 44 1D+1 -0.00596 0.03962 -0.00675 0.10890 45 1D-1 0.00061 0.00304 0.00658 -0.00580 0.10135 46 1D+2 -0.07188 0.00866 0.00486 0.00226 -0.02910 47 1D-2 -0.06996 -0.01397 -0.00542 -0.01999 -0.03986 48 16 O 1S 0.23195 0.08643 0.01796 -0.02477 0.06180 49 1PX 0.16178 0.01408 -0.04467 0.03097 0.02276 50 1PY -0.50589 -0.21269 -0.01923 0.10497 -0.20667 51 1PZ -0.37348 0.14715 0.16106 0.01753 -0.03738 52 17 O 1S 0.01686 -0.35344 0.07076 -0.00860 -0.00132 53 1PX -0.02107 -0.01252 -0.02391 -0.37667 0.00068 54 1PY 0.51848 0.08201 -0.02462 0.00526 -0.35520 55 1PZ 0.10652 -0.78888 0.26683 -0.06280 -0.00908 56 18 H 1S -0.00664 0.02276 0.02036 -0.00304 0.00560 57 19 H 1S -0.00587 0.06225 0.04203 -0.01997 -0.01712 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.01356 0.03924 48 16 O 1S -0.03640 -0.00086 1.86812 49 1PX -0.07244 0.07275 0.15681 1.47871 50 1PY 0.08576 0.13324 0.07011 0.21904 1.52043 51 1PZ 0.10802 0.03979 0.16256 -0.17514 -0.11323 52 17 O 1S -0.00080 -0.00074 0.02023 -0.00660 -0.02957 53 1PX 0.00607 0.05155 0.03593 -0.03776 -0.11418 54 1PY 0.06319 0.09235 -0.10269 -0.03079 0.16934 55 1PZ 0.00169 0.00821 0.03019 -0.03259 0.01489 56 18 H 1S 0.00578 -0.00325 0.01895 -0.01651 -0.02765 57 19 H 1S -0.00762 -0.00395 -0.00199 0.00415 0.00101 51 52 53 54 55 51 1PZ 1.70499 52 17 O 1S 0.04524 1.88527 53 1PX -0.07119 0.00972 1.77381 54 1PY 0.15751 0.01232 0.01687 1.70569 55 1PZ 0.12696 -0.27199 0.06594 -0.00185 1.32684 56 18 H 1S 0.08303 0.00848 -0.00164 0.01408 0.01569 57 19 H 1S -0.01693 0.02155 -0.01858 -0.01111 0.05570 56 57 56 18 H 1S 0.85289 57 19 H 1S -0.00912 0.80516 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09747 2 1PX 0.00000 0.82938 3 1PY 0.00000 0.00000 0.99121 4 1PZ 0.00000 0.00000 0.00000 1.10137 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10260 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00000 0.98097 8 1PZ 0.00000 0.00000 1.03070 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91971 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.13369 14 1PX 0.00000 0.00000 0.00000 1.11263 15 1PY 0.00000 0.00000 0.00000 0.00000 1.16921 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.19144 17 5 H 1S 0.00000 0.85236 18 6 H 1S 0.00000 0.00000 0.84478 19 7 C 1S 0.00000 0.00000 0.00000 1.10518 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97016 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.06470 22 1PZ 0.00000 1.00211 23 8 C 1S 0.00000 0.00000 1.10919 24 1PX 0.00000 0.00000 0.00000 0.98327 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07184 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.03693 27 9 H 1S 0.00000 0.80712 28 10 C 1S 0.00000 0.00000 1.10460 29 1PX 0.00000 0.00000 0.00000 1.02899 30 1PY 0.00000 0.00000 0.00000 0.00000 1.00157 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98389 32 11 C 1S 0.00000 1.10439 33 1PX 0.00000 0.00000 1.04547 34 1PY 0.00000 0.00000 0.00000 0.99290 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01526 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85440 38 14 H 1S 0.00000 0.00000 0.85082 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04366 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76786 42 1PZ 0.00000 0.78728 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10135 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.00000 0.03924 48 16 O 1S 0.00000 0.00000 1.86812 49 1PX 0.00000 0.00000 0.00000 1.47871 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52043 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70499 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77381 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32684 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.09747 2 1PX 0.82938 3 1PY 0.99121 4 1PZ 1.10137 5 2 C 1S 1.10260 6 1PX 0.97857 7 1PY 0.98097 8 1PZ 1.03070 9 3 C 1S 1.07825 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.13369 14 1PX 1.11263 15 1PY 1.16921 16 1PZ 1.19144 17 5 H 1S 0.85236 18 6 H 1S 0.84478 19 7 C 1S 1.10518 20 1PX 0.97016 21 1PY 1.06470 22 1PZ 1.00211 23 8 C 1S 1.10919 24 1PX 0.98327 25 1PY 1.07184 26 1PZ 1.03693 27 9 H 1S 0.80712 28 10 C 1S 1.10460 29 1PX 1.02899 30 1PY 1.00157 31 1PZ 0.98389 32 11 C 1S 1.10439 33 1PX 1.04547 34 1PY 0.99290 35 1PZ 1.01526 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.85082 39 15 S 1S 1.83090 40 1PX 1.04366 41 1PY 0.76786 42 1PZ 0.78728 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02250 47 1D-2 0.03924 48 16 O 1S 1.86812 49 1PX 1.47871 50 1PY 1.52043 51 1PZ 1.70499 52 17 O 1S 1.88527 53 1PX 1.77381 54 1PY 1.70569 55 1PZ 1.32684 56 18 H 1S 0.85289 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606972 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142146 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807116 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158014 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847931 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784085 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572246 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691608 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852894 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805158 Mulliken charges: 1 1 C -0.019421 2 C -0.092840 3 C 0.103061 4 C -0.606972 5 H 0.147641 6 H 0.155221 7 C -0.142146 8 C -0.201232 9 H 0.192884 10 C -0.119039 11 C -0.158014 12 H 0.152069 13 H 0.145599 14 H 0.149182 15 S 1.215915 16 O -0.572246 17 O -0.691608 18 H 0.147106 19 H 0.194842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282906 2 C -0.092840 3 C 0.103061 4 C -0.219246 7 C 0.005495 8 C -0.049163 10 C 0.026559 11 C -0.008832 15 S 1.215915 16 O -0.572246 17 O -0.691608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4420 Y= -0.9233 Z= 2.6673 Tot= 3.1696 N-N= 3.431236169539D+02 E-N=-6.145779627593D+02 KE=-3.440781045081D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164581 -0.938745 2 O -1.103573 -1.088989 3 O -1.065826 -0.917303 4 O -1.003184 -0.996252 5 O -0.980800 -0.942773 6 O -0.920406 -0.884439 7 O -0.861086 -0.837750 8 O -0.810164 -0.726938 9 O -0.785178 -0.775391 10 O -0.706032 -0.673635 11 O -0.649440 -0.581836 12 O -0.616404 -0.549630 13 O -0.590198 -0.545471 14 O -0.587720 -0.554636 15 O -0.572372 -0.572019 16 O -0.545480 -0.494920 17 O -0.535335 -0.463287 18 O -0.526532 -0.505369 19 O -0.515145 -0.451757 20 O -0.487801 -0.437023 21 O -0.474605 -0.430534 22 O -0.468022 -0.415016 23 O -0.450893 -0.407722 24 O -0.445694 -0.378207 25 O -0.409658 -0.292038 26 O -0.396681 -0.290062 27 O -0.359019 -0.392923 28 O -0.348019 -0.387018 29 O -0.328888 -0.272222 30 V 0.004050 -0.286036 31 V 0.005494 -0.279941 32 V 0.010271 -0.112238 33 V 0.026760 -0.144406 34 V 0.049454 -0.127069 35 V 0.090079 -0.244025 36 V 0.111610 -0.130434 37 V 0.123297 -0.211538 38 V 0.137213 -0.203386 39 V 0.161655 -0.226177 40 V 0.170551 -0.208475 41 V 0.174435 -0.172425 42 V 0.178260 -0.223135 43 V 0.180082 -0.226230 44 V 0.185540 -0.201733 45 V 0.192966 -0.249405 46 V 0.200422 -0.249350 47 V 0.202214 -0.236990 48 V 0.206763 -0.196449 49 V 0.209260 -0.238098 50 V 0.210861 -0.180565 51 V 0.216942 -0.144690 52 V 0.220322 -0.229990 53 V 0.222541 -0.228573 54 V 0.226301 -0.190814 55 V 0.228742 -0.122976 56 V 0.233982 -0.106281 57 V 0.266750 -0.032243 Total kinetic energy from orbitals=-3.440781045081D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|AF2115|11-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l||Title Card Required||0,1|C,-0.328071704,0.9975451381,-0.4331520296| C,-1.3875139513,-0.0713189237,-0.4021221856|C,-1.1783861584,-1.3631954 241,0.1084791758|C,0.1067435134,-1.7900502831,0.7310540682|H,-2.800274 9246,1.2620737624,-1.3555046496|H,-0.6905920384,1.951422991,0.00635753 74|C,-2.6373468165,0.2620695518,-0.9540268688|C,-2.2291995349,-2.30037 02115,0.0587032747|H,0.314971918,-2.8574149752,0.5180059672|C,-3.46435 71454,-1.959506764,-0.4885586375|C,-3.6710060162,-0.671549924,-0.99687 55802|H,-2.0737635178,-3.3044916596,0.4500295079|H,-4.2673118278,-2.69 40644683,-0.5228299587|H,-4.6340964045,-0.4017864784,-1.425824765|S,1. 5422370564,-0.7999568745,0.199777389|O,0.8238604786,0.7181396186,0.361 6727429|O,1.7786695433,-1.0882123903,-1.2159983602|H,0.0129685212,1.17 78615535,-1.4759810755|H,0.033267739,-1.7033513287,1.8347888075||Versi on=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=7.427e-009|RMSF=1.203 e-005|Dipole=-0.6826761,-0.1666155,1.0301805|PG=C01 [X(C8H8O2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 18:13:06 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=3,18=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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.328071704,0.9975451381,-0.4331520296 C,0,-1.3875139513,-0.0713189237,-0.4021221856 C,0,-1.1783861584,-1.3631954241,0.1084791758 C,0,0.1067435134,-1.7900502831,0.7310540682 H,0,-2.8002749246,1.2620737624,-1.3555046496 H,0,-0.6905920384,1.951422991,0.0063575374 C,0,-2.6373468165,0.2620695518,-0.9540268688 C,0,-2.2291995349,-2.3003702115,0.0587032747 H,0,0.314971918,-2.8574149752,0.5180059672 C,0,-3.4643571454,-1.959506764,-0.4885586375 C,0,-3.6710060162,-0.671549924,-0.9968755802 H,0,-2.0737635178,-3.3044916596,0.4500295079 H,0,-4.2673118278,-2.6940644683,-0.5228299587 H,0,-4.6340964045,-0.4017864784,-1.425824765 S,0,1.5422370564,-0.7999568745,0.199777389 O,0,0.8238604786,0.7181396186,0.3616727429 O,0,1.7786695433,-1.0882123903,-1.2159983602 H,0,0.0129685212,1.1778615535,-1.4759810755 H,0,0.033267739,-1.7033513287,1.8347888075 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.1111 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4272 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1119 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4048 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4064 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1082 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.823 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.1096 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3935 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0888 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0883 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.828 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 114.6827 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.5095 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 102.1887 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 109.3812 calculate D2E/DX2 analytically ! ! A6 A(16,1,18) 107.8494 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.7608 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 116.6839 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5346 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.9273 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.1994 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.863 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 110.951 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 113.6844 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.636 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 108.6106 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 106.1974 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 107.4342 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.6662 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.8269 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.5067 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.8191 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.6212 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.5595 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 119.9034 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 120.0712 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 120.0253 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.7163 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.1645 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.119 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 97.206 calculate D2E/DX2 analytically ! ! A32 A(4,15,17) 107.5814 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7973 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 117.7987 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -129.1915 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 52.4744 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -13.4451 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) 168.2208 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 108.7013 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -69.6328 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) 48.557 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 169.7497 calculate D2E/DX2 analytically ! ! D9 D(18,1,16,15) -75.0219 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 2.8076 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -178.3851 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -178.9032 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) -0.0959 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -1.2727 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 178.5973 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.6809 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.1891 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -145.9543 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) -23.1952 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 97.0614 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 35.2234 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,15) 157.9825 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -81.761 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) 0.01 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.8335 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 178.8776 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -1.2989 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 45.6499 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) -67.8147 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,16) 169.6858 calculate D2E/DX2 analytically ! ! D31 D(9,4,15,17) 56.2212 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,16) -75.8415 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) 170.694 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.1933 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.9599 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.6769 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.1699 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) -0.0139 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) 179.8642 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) -179.8376 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) 0.0405 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.1047 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) 179.9516 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.7735 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.0735 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,1) -61.0014 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) 50.659 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328072 0.997545 -0.433152 2 6 0 -1.387514 -0.071319 -0.402122 3 6 0 -1.178386 -1.363195 0.108479 4 6 0 0.106744 -1.790050 0.731054 5 1 0 -2.800275 1.262074 -1.355505 6 1 0 -0.690592 1.951423 0.006358 7 6 0 -2.637347 0.262070 -0.954027 8 6 0 -2.229200 -2.300370 0.058703 9 1 0 0.314972 -2.857415 0.518006 10 6 0 -3.464357 -1.959507 -0.488559 11 6 0 -3.671006 -0.671550 -0.996876 12 1 0 -2.073764 -3.304492 0.450030 13 1 0 -4.267312 -2.694064 -0.522830 14 1 0 -4.634096 -0.401786 -1.425825 15 16 0 1.542237 -0.799957 0.199777 16 8 0 0.823860 0.718140 0.361673 17 8 0 1.778670 -1.088212 -1.215998 18 1 0 0.012969 1.177862 -1.475981 19 1 0 0.033268 -1.703351 1.834789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505274 0.000000 3 C 2.567001 1.404775 0.000000 4 C 3.052070 2.543803 1.490424 0.000000 5 H 2.651886 2.163970 3.415525 4.703185 0.000000 6 H 1.111068 2.178082 3.351875 3.893527 2.603965 7 C 2.478908 1.406353 2.428780 3.818472 1.089834 8 C 3.838288 2.426822 1.408894 2.483770 3.875193 9 H 4.022303 3.392260 2.151865 1.108159 5.494087 10 C 4.310860 2.808203 2.436741 3.777424 3.401644 11 C 3.778740 2.434819 2.813065 4.302113 2.150741 12 H 4.725989 3.413284 2.164945 2.669666 4.964000 13 H 5.399411 3.896999 3.422167 4.639162 4.300764 14 H 4.635232 3.420157 3.901324 5.390266 2.477151 15 S 2.670144 3.078415 2.779814 1.822960 5.052552 16 O 1.427152 2.469171 2.899147 2.634714 4.047088 17 O 3.066201 3.423622 3.251774 2.660625 5.148790 18 H 1.111897 2.162169 3.222858 3.699770 2.817081 19 H 3.545273 3.112221 2.136342 1.109570 5.196218 6 7 8 9 10 6 H 0.000000 7 C 2.750656 0.000000 8 C 4.521924 2.785373 0.000000 9 H 4.939420 4.540292 2.644630 0.000000 10 C 4.820175 2.415783 1.393305 4.012822 0.000000 11 C 4.095037 1.393532 2.417873 4.791753 1.399972 12 H 5.452948 3.874191 1.088833 2.431163 2.150275 13 H 5.886724 3.403152 2.155708 4.701845 1.088800 14 H 4.810402 2.156457 3.404699 5.856780 2.161770 15 S 3.548666 4.464088 4.061388 2.416730 5.185012 16 O 1.985146 3.730820 4.303994 3.614969 5.126548 17 O 4.102535 4.625267 4.376894 2.877370 5.364481 18 H 1.814035 2.852242 4.413691 4.511169 4.786426 19 H 4.150242 4.332731 2.937630 1.773453 4.206773 11 12 13 14 15 11 C 0.000000 12 H 3.402514 0.000000 13 H 2.161218 2.476031 0.000000 14 H 1.088261 4.301143 2.490877 0.000000 15 S 5.350362 4.405767 6.153102 6.399079 0.000000 16 O 4.897011 4.958386 6.192376 5.851382 1.687274 17 O 5.469971 4.746450 6.293897 6.452811 1.464040 18 H 4.149884 5.306172 5.849881 4.908464 3.009750 19 H 4.775414 2.986769 5.003485 5.840373 2.401327 16 17 18 19 16 O 0.000000 17 O 2.581398 0.000000 18 H 2.060549 2.884507 0.000000 19 H 2.942571 3.568210 4.388963 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.512457 1.679121 0.170861 2 6 0 -0.662729 0.741145 0.100229 3 6 0 -0.559087 -0.652381 0.244223 4 6 0 0.727542 -1.342423 0.543876 5 1 0 -1.999910 2.400187 -0.276996 6 1 0 0.330839 2.516376 0.878316 7 6 0 -1.917890 1.319790 -0.159716 8 6 0 -1.718875 -1.443645 0.126852 9 1 0 0.770498 -2.333048 0.049072 10 6 0 -2.958072 -0.860368 -0.129035 11 6 0 -3.059494 0.528571 -0.272165 12 1 0 -1.645995 -2.524687 0.234530 13 1 0 -3.846186 -1.483696 -0.219594 14 1 0 -4.025499 0.987776 -0.472859 15 16 0 2.201730 -0.385730 0.059428 16 8 0 1.707807 1.098688 0.691437 17 8 0 2.224774 -0.319077 -1.402913 18 1 0 0.743721 2.090370 -0.835969 19 1 0 0.801099 -1.537356 1.633709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487530 0.7369567 0.6156279 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 343.1236169539 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: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\ENDOPM6.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) = -0.780082626475E-01 A.U. after 2 cycles NFock= 1 Conv=0.70D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-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=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47460 -0.46802 -0.45089 -0.44569 -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 -- 0.09008 0.11161 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21086 0.21694 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23398 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16458 -1.10357 -1.06583 -1.00318 -0.98080 1 1 C 1S 0.15984 0.14886 0.36708 -0.17336 -0.25621 2 1PX 0.05355 -0.05723 0.13873 0.00995 0.20522 3 1PY -0.07907 -0.04144 -0.08325 -0.02404 -0.00149 4 1PZ 0.00715 0.00311 0.06321 0.00165 0.04561 5 2 C 1S 0.13483 0.37696 0.08388 -0.08706 -0.40042 6 1PX 0.04687 -0.08876 0.12515 0.08310 -0.03696 7 1PY -0.02769 -0.06022 0.06366 -0.18457 -0.07270 8 1PZ 0.00421 -0.00775 0.01762 0.03349 0.00507 9 3 C 1S 0.15957 0.36002 -0.04328 0.37761 -0.14111 10 1PX 0.05299 -0.10720 0.06748 0.08011 -0.09554 11 1PY 0.01738 0.05704 0.05009 -0.14386 -0.13097 12 1PZ -0.00121 -0.01814 0.01157 0.03331 -0.00316 13 4 C 1S 0.22079 0.08674 -0.01505 0.45338 -0.10454 14 1PX 0.04332 -0.08733 -0.00320 -0.09114 0.03331 15 1PY 0.07360 0.02217 0.02648 0.01805 -0.02466 16 1PZ -0.04486 0.00091 0.02279 -0.00235 0.01043 17 5 H 1S 0.01293 0.10546 -0.00930 -0.13635 -0.09345 18 6 H 1S 0.04355 0.05948 0.13821 -0.08629 -0.11715 19 7 C 1S 0.04281 0.35053 -0.06842 -0.31486 -0.17518 20 1PX 0.02223 0.02264 0.05803 0.03073 -0.18250 21 1PY -0.01754 -0.12443 0.04705 0.02036 -0.03978 22 1PZ 0.00426 0.01579 0.00583 0.00342 -0.02526 23 8 C 1S 0.05640 0.33990 -0.14653 0.22391 0.23064 24 1PX 0.02785 -0.00078 0.02543 0.14497 -0.14619 25 1PY 0.02136 0.12818 -0.03648 -0.00814 0.01163 26 1PZ 0.00120 -0.01066 0.00838 0.02599 -0.02454 27 9 H 1S 0.08060 0.03204 -0.02513 0.19624 -0.03722 28 10 C 1S 0.02552 0.32917 -0.16869 -0.08305 0.39493 29 1PX 0.01645 0.10607 -0.03763 0.05666 0.02485 30 1PY 0.00578 0.07176 -0.02725 -0.10689 0.01218 31 1PZ 0.00192 0.01121 -0.00360 0.01929 0.00332 32 11 C 1S 0.02334 0.33004 -0.15132 -0.27943 0.21818 33 1PX 0.01520 0.11704 -0.02937 -0.05481 -0.04726 34 1PY -0.00478 -0.05080 0.03494 -0.03729 -0.14178 35 1PZ 0.00272 0.02394 -0.00789 -0.00546 0.00560 36 12 H 1S 0.01987 0.09967 -0.04913 0.11595 0.09271 37 13 H 1S 0.00509 0.09405 -0.05570 -0.03072 0.16651 38 14 H 1S 0.00439 0.09410 -0.04931 -0.11148 0.08984 39 15 S 1S 0.57488 -0.13895 -0.09927 0.05080 0.06385 40 1PX -0.13592 -0.02077 -0.06342 -0.10842 0.00648 41 1PY 0.07371 -0.00679 0.12812 -0.07536 0.11862 42 1PZ -0.20554 0.10461 0.20839 0.14430 0.06386 43 1D 0 0.05184 -0.02763 -0.05178 -0.03489 -0.00943 44 1D+1 -0.01468 0.00181 -0.00190 -0.00674 -0.00253 45 1D-1 0.00299 -0.00013 0.01004 0.00016 0.01585 46 1D+2 -0.00667 0.00363 -0.00978 0.00604 -0.01817 47 1D-2 -0.00050 -0.00047 -0.01509 0.01483 -0.01172 48 16 O 1S 0.31781 0.03092 0.63194 -0.07074 0.41982 49 1PX -0.04870 -0.05267 -0.17328 0.04223 0.06532 50 1PY -0.10246 0.02507 0.02515 -0.06974 -0.07063 51 1PZ -0.11087 0.00214 -0.09451 0.03232 -0.02647 52 17 O 1S 0.47679 -0.21008 -0.35826 -0.24808 -0.06460 53 1PX -0.03144 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00258 0.00492 0.03219 -0.01376 0.02037 55 1PZ 0.27571 -0.09665 -0.13311 -0.05799 -0.00459 56 18 H 1S 0.06372 0.05319 0.13147 -0.08097 -0.11106 57 19 H 1S 0.07419 0.03833 0.00241 0.19828 -0.03805 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70603 1 1 C 1S 0.26722 0.36154 0.00288 0.05395 -0.19462 2 1PX 0.02470 -0.00764 -0.20670 -0.02030 -0.03693 3 1PY 0.02920 0.09681 -0.06647 0.12562 -0.10098 4 1PZ 0.01279 -0.00906 -0.09353 -0.02364 0.12228 5 2 C 1S 0.03928 -0.16138 0.23350 -0.15103 0.17305 6 1PX 0.12422 0.18608 0.04464 -0.16048 -0.14674 7 1PY -0.01202 0.16719 0.06165 0.30386 0.07639 8 1PZ 0.02027 0.01272 -0.01567 -0.05689 0.00953 9 3 C 1S 0.09520 -0.20254 -0.15167 -0.24697 -0.13560 10 1PX -0.15674 0.17952 -0.01730 -0.10857 0.12449 11 1PY -0.02406 -0.10234 0.20914 -0.26031 0.11077 12 1PZ -0.02598 0.03984 -0.03574 0.00274 0.04650 13 4 C 1S -0.26759 0.31439 -0.13767 0.06772 0.23354 14 1PX -0.10364 0.08408 0.19903 0.10282 0.03269 15 1PY -0.01934 -0.06454 0.11160 -0.13229 -0.14134 16 1PZ -0.02039 0.02010 -0.01183 0.01814 0.11088 17 5 H 1S -0.13637 -0.03098 -0.07229 0.25043 0.03923 18 6 H 1S 0.12794 0.19476 -0.03867 0.07555 -0.08692 19 7 C 1S -0.30935 -0.14315 -0.11101 0.32576 0.10960 20 1PX 0.13412 -0.09447 0.22511 0.03822 0.24275 21 1PY 0.01747 0.04456 -0.01648 0.17714 0.00785 22 1PZ 0.01979 -0.02021 0.03308 -0.01075 0.05332 23 8 C 1S 0.35181 -0.09069 -0.01116 0.33026 -0.15381 24 1PX -0.04400 -0.14606 -0.23187 -0.05521 -0.21926 25 1PY 0.00383 -0.06533 0.01933 -0.17906 -0.00436 26 1PZ -0.00778 -0.01800 -0.04313 0.00649 -0.02358 27 9 H 1S -0.10370 0.16861 -0.11287 0.10001 0.15513 28 10 C 1S 0.15426 0.27744 0.24153 -0.07829 0.20995 29 1PX 0.10784 -0.12867 -0.00818 0.17040 -0.08502 30 1PY -0.17452 0.04813 -0.11569 -0.22935 -0.11944 31 1PZ 0.03355 -0.02525 0.00831 0.04833 0.00195 32 11 C 1S -0.30394 0.20406 -0.19993 -0.18954 -0.19939 33 1PX -0.04543 -0.12796 -0.01361 0.14633 0.07444 34 1PY -0.14225 -0.12140 -0.18579 0.18245 -0.14808 35 1PZ 0.00549 -0.00978 0.01322 0.00670 0.03109 36 12 H 1S 0.15437 -0.00737 -0.02918 0.25347 -0.07624 37 13 H 1S 0.07443 0.17056 0.15002 -0.04167 0.18230 38 14 H 1S -0.14866 0.12896 -0.12960 -0.11676 -0.17517 39 15 S 1S -0.23112 0.01713 0.36661 0.12658 -0.27001 40 1PX 0.10933 -0.07922 -0.05865 0.00424 -0.01585 41 1PY 0.01000 -0.18425 0.05598 -0.02316 -0.07830 42 1PZ -0.17820 0.00188 0.13373 0.03990 0.01469 43 1D 0 0.03623 -0.00858 -0.02631 -0.00559 0.00675 44 1D+1 0.01159 -0.00264 -0.00682 -0.00200 -0.00784 45 1D-1 -0.01083 -0.02525 0.01419 0.00082 0.00017 46 1D+2 0.00790 0.02107 -0.01239 -0.00873 0.00270 47 1D-2 -0.01016 0.02357 -0.00515 0.00659 0.01474 48 16 O 1S -0.05566 -0.26161 -0.17265 0.02039 0.22706 49 1PX -0.13414 -0.17680 0.12972 0.05773 0.00501 50 1PY 0.18883 0.14539 -0.27958 -0.01300 0.07404 51 1PZ -0.02181 -0.01932 -0.03760 -0.00463 0.16486 52 17 O 1S 0.29073 -0.06045 -0.34086 -0.09742 0.30249 53 1PX 0.02054 -0.02327 -0.01831 0.00440 0.00850 54 1PY 0.00571 -0.03952 0.01441 -0.01009 -0.03453 55 1PZ 0.00464 -0.00240 0.09484 0.03716 -0.17967 56 18 H 1S 0.11733 0.17854 0.01148 0.06191 -0.18259 57 19 H 1S -0.13193 0.16039 -0.07205 0.05886 0.19164 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 1 1 C 1S 0.00085 0.08958 0.00261 0.06091 0.05587 2 1PX 0.22517 -0.08758 -0.26014 -0.14929 -0.02637 3 1PY 0.10781 0.25407 0.12643 -0.19204 0.25223 4 1PZ 0.15302 -0.26918 0.39488 0.01256 0.15414 5 2 C 1S -0.06727 -0.03188 0.10503 0.08015 -0.18448 6 1PX -0.19626 -0.14080 -0.04760 0.17813 0.01994 7 1PY -0.12921 0.14328 0.14390 0.05249 -0.08507 8 1PZ 0.01035 -0.09709 0.15918 0.07070 0.18041 9 3 C 1S -0.07660 -0.01904 -0.00068 -0.19544 0.12554 10 1PX -0.18172 -0.12671 -0.15684 -0.07442 0.06235 11 1PY 0.09916 -0.17464 -0.06661 0.10964 0.01087 12 1PZ -0.04988 0.00052 0.07460 0.06752 0.22026 13 4 C 1S 0.02311 0.06461 -0.06720 0.01798 0.00308 14 1PX 0.26119 -0.07556 0.04944 0.19605 -0.11355 15 1PY -0.07670 -0.21662 -0.06329 -0.01929 0.32558 16 1PZ -0.03149 0.11432 0.04829 0.26721 0.34273 17 5 H 1S -0.16355 -0.14489 -0.06858 -0.21083 0.16610 18 6 H 1S 0.08585 0.06788 0.26528 -0.05031 0.23576 19 7 C 1S -0.01011 -0.07909 -0.10521 -0.12593 0.06170 20 1PX -0.00887 0.17091 0.15463 -0.14238 -0.17805 21 1PY -0.24563 -0.15307 -0.00226 -0.21842 0.17681 22 1PZ 0.03409 0.01513 0.11392 0.02135 0.04546 23 8 C 1S -0.03040 -0.06277 0.06224 0.15449 -0.05211 24 1PX -0.06116 0.15244 0.19250 -0.13870 -0.11582 25 1PY 0.23947 0.17703 -0.07151 -0.09971 0.23141 26 1PZ -0.03571 0.01027 0.08633 0.03115 0.07366 27 9 H 1S 0.06517 0.11507 -0.00397 -0.04905 -0.30587 28 10 C 1S -0.03272 0.00292 -0.07382 -0.14164 0.09301 29 1PX 0.24329 0.02483 -0.11936 0.30318 0.07655 30 1PY 0.12540 0.26026 0.12051 0.07658 -0.06917 31 1PZ 0.02827 -0.02174 0.00225 0.06599 0.08576 32 11 C 1S -0.05379 0.01537 0.08226 0.14423 -0.08698 33 1PX 0.27350 0.04999 -0.25870 0.05923 0.13657 34 1PY -0.09290 -0.24801 -0.06113 0.10832 0.02850 35 1PZ 0.05770 0.02029 0.00882 0.01678 0.07908 36 12 H 1S -0.17130 -0.13561 0.09591 0.14260 -0.19533 37 13 H 1S -0.19255 -0.11048 -0.01848 -0.27637 0.02799 38 14 H 1S -0.21476 -0.09402 0.17977 0.06732 -0.13183 39 15 S 1S 0.13968 -0.03119 0.13668 -0.06136 0.05878 40 1PX -0.01716 0.12625 0.14323 -0.09200 0.02799 41 1PY -0.27243 0.21300 -0.10549 0.03526 0.09376 42 1PZ -0.05155 0.05890 0.02802 0.16320 0.09615 43 1D 0 0.01174 -0.01152 0.04003 -0.02422 0.01035 44 1D+1 0.00087 -0.00124 -0.01258 -0.01688 -0.02015 45 1D-1 -0.02499 0.01154 0.01899 0.00525 -0.00944 46 1D+2 0.02428 -0.04088 0.00846 -0.00943 0.01162 47 1D-2 0.02974 -0.00831 0.01015 -0.01164 -0.00461 48 16 O 1S -0.01349 0.06309 0.13123 -0.05585 -0.05270 49 1PX -0.19499 0.38358 0.07893 -0.09894 0.06317 50 1PY 0.28478 -0.10581 0.01675 -0.24660 -0.06104 51 1PZ 0.03835 -0.08492 0.38560 0.03583 0.09954 52 17 O 1S -0.16619 0.08478 -0.05974 0.22279 0.06287 53 1PX -0.00808 0.07143 0.10979 -0.02909 0.05324 54 1PY -0.13162 0.12243 -0.10583 0.04052 0.08438 55 1PZ 0.13835 -0.07705 0.11326 -0.25306 -0.04328 56 18 H 1S -0.03600 0.25325 -0.23968 -0.04657 -0.00190 57 19 H 1S 0.01088 0.12470 0.00993 0.19537 0.18385 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S -0.02996 0.02618 -0.01930 -0.03003 0.03376 2 1PX 0.19023 -0.03193 0.06853 0.19704 0.03968 3 1PY -0.00627 0.34791 -0.14699 0.13070 0.09454 4 1PZ -0.12073 -0.12853 -0.09700 -0.06228 0.21057 5 2 C 1S 0.11163 0.03522 -0.01081 -0.04480 -0.01700 6 1PX -0.12696 -0.00132 0.05438 -0.31110 -0.12117 7 1PY -0.15321 -0.27677 -0.01590 0.01555 -0.08993 8 1PZ 0.04627 -0.08450 -0.03126 -0.05759 0.21253 9 3 C 1S -0.02537 0.04759 0.02965 0.00665 0.00639 10 1PX -0.07635 -0.00602 -0.36423 -0.08644 -0.18939 11 1PY 0.19421 0.26564 0.01725 -0.07992 0.05578 12 1PZ 0.14649 -0.15152 -0.04925 0.02765 0.05466 13 4 C 1S -0.00060 0.02614 -0.03039 -0.03389 -0.01457 14 1PX 0.00867 0.20629 0.25897 0.17395 0.07512 15 1PY -0.12256 -0.00713 -0.14194 0.33966 -0.29165 16 1PZ 0.43079 -0.12780 0.16197 0.09796 -0.18137 17 5 H 1S -0.10137 -0.03741 0.26633 -0.07175 -0.06898 18 6 H 1S -0.09791 0.15157 -0.14017 0.00220 0.17266 19 7 C 1S -0.00312 -0.05616 -0.03447 0.05024 0.01214 20 1PX 0.03162 -0.10461 0.10401 0.21066 -0.09312 21 1PY -0.12997 -0.03881 0.39668 -0.11540 -0.08564 22 1PZ 0.05443 -0.08731 -0.04729 0.04479 0.20521 23 8 C 1S -0.00385 0.00896 0.05983 0.02165 -0.04175 24 1PX -0.02825 -0.13743 0.10255 0.23814 0.04732 25 1PY -0.18043 -0.01844 0.37317 -0.18002 0.09670 26 1PZ 0.11590 -0.10397 -0.01155 0.07987 0.12142 27 9 H 1S -0.05402 0.06500 0.02345 -0.25380 0.24121 28 10 C 1S -0.05474 -0.03961 0.01138 -0.04073 -0.00539 29 1PX -0.15713 0.03240 0.04975 -0.26220 -0.17588 30 1PY -0.15763 -0.25592 0.00781 0.07452 -0.17779 31 1PZ 0.04930 -0.03156 0.00451 -0.03537 0.13977 32 11 C 1S 0.01135 0.00301 -0.05745 -0.00887 -0.03670 33 1PX -0.10697 -0.09907 -0.33919 -0.05891 -0.01273 34 1PY 0.15494 0.26068 -0.00870 -0.11305 0.18086 35 1PZ 0.00673 -0.09729 -0.06900 0.00674 0.16825 36 12 H 1S 0.13527 0.00510 -0.23203 0.15340 -0.07866 37 13 H 1S 0.12492 0.06805 -0.02728 0.10856 0.18009 38 14 H 1S 0.12046 0.15845 0.19668 -0.00250 0.02237 39 15 S 1S 0.03965 0.02813 0.02117 0.04189 -0.00753 40 1PX 0.23770 -0.01204 -0.02529 -0.27370 -0.11924 41 1PY 0.04550 -0.13394 -0.10268 -0.12491 0.22778 42 1PZ -0.11310 0.13522 0.06315 0.14858 0.03717 43 1D 0 0.04048 -0.03160 -0.01526 -0.04635 -0.04466 44 1D+1 -0.02350 0.00643 -0.00737 0.01903 0.03090 45 1D-1 -0.04097 0.02022 -0.00087 -0.00576 -0.02731 46 1D+2 -0.00521 -0.00466 -0.00793 0.01646 -0.03127 47 1D-2 -0.00394 0.03984 -0.00217 0.01109 -0.01693 48 16 O 1S -0.02688 0.13610 -0.01930 -0.06037 -0.14741 49 1PX 0.03667 0.36468 -0.12700 -0.12689 -0.10494 50 1PY 0.22166 0.09980 -0.01974 0.00651 -0.19957 51 1PZ -0.20615 0.20008 -0.07611 -0.06872 -0.22099 52 17 O 1S -0.14514 0.12456 0.05671 0.13654 0.04452 53 1PX 0.20347 -0.01573 -0.00625 -0.25552 -0.17061 54 1PY 0.07114 -0.11813 -0.07582 -0.07640 0.30073 55 1PZ 0.24512 -0.20512 -0.09638 -0.26291 -0.11643 56 18 H 1S 0.08360 0.18743 0.02453 0.09072 -0.09146 57 19 H 1S 0.30526 -0.05998 0.12675 0.01873 -0.09876 21 22 23 24 25 O O O O O Eigenvalues -- -0.47460 -0.46802 -0.45089 -0.44569 -0.40966 1 1 C 1S 0.06958 -0.04675 0.03258 -0.01067 -0.00484 2 1PX -0.01888 0.01831 -0.13506 0.11630 -0.00352 3 1PY -0.06461 0.11044 -0.10202 -0.00661 -0.10407 4 1PZ 0.10581 0.21373 -0.12682 0.05991 -0.16492 5 2 C 1S -0.04704 0.01122 -0.00522 -0.00800 -0.00019 6 1PX 0.09701 -0.12351 0.00501 -0.23348 0.05356 7 1PY -0.05398 -0.00142 0.24372 0.16677 0.06795 8 1PZ -0.15208 -0.16546 -0.06101 -0.02805 -0.09728 9 3 C 1S 0.03739 -0.03128 0.00380 0.00330 -0.00305 10 1PX -0.13688 0.06072 -0.08380 0.15846 -0.04149 11 1PY -0.06204 0.00232 -0.24980 -0.16758 -0.06966 12 1PZ -0.18398 -0.15793 0.05278 0.01539 -0.05097 13 4 C 1S -0.05462 0.04814 -0.01780 0.07793 0.05629 14 1PX 0.06040 -0.03718 -0.11426 -0.13429 0.17676 15 1PY -0.09908 0.04265 0.03598 0.18237 0.14160 16 1PZ 0.11323 0.12746 0.09809 -0.16002 -0.09708 17 5 H 1S -0.03834 -0.03086 -0.23337 -0.14844 -0.02519 18 6 H 1S 0.05391 0.14623 -0.09943 -0.00046 -0.16340 19 7 C 1S 0.04157 -0.01938 -0.00737 0.00502 0.00361 20 1PX -0.14886 0.18909 -0.04363 0.21626 -0.02497 21 1PY -0.11631 -0.03439 -0.27585 -0.15410 -0.02478 22 1PZ -0.24614 -0.20422 -0.00429 0.07704 0.03255 23 8 C 1S -0.04122 0.02065 -0.01012 0.00510 0.02295 24 1PX 0.25936 -0.07942 0.03934 -0.16565 0.05775 25 1PY -0.01052 0.02242 0.27560 0.14807 0.05375 26 1PZ -0.18970 -0.27443 0.02757 -0.05866 0.09596 27 9 H 1S 0.00210 -0.05189 -0.07944 -0.03737 -0.03532 28 10 C 1S 0.01659 -0.02117 0.00146 -0.01027 -0.00235 29 1PX -0.23371 0.17830 -0.05787 0.16929 -0.06879 30 1PY -0.10796 -0.06150 -0.29812 -0.16109 -0.00631 31 1PZ -0.29210 -0.26606 0.04696 0.04030 0.16269 32 11 C 1S -0.03195 0.00637 -0.00457 0.00436 0.00004 33 1PX 0.26941 -0.13495 0.03470 -0.20356 0.00264 34 1PY 0.03394 0.01477 0.30111 0.15492 0.03941 35 1PZ -0.22416 -0.31798 -0.02003 -0.03075 0.14680 36 12 H 1S -0.01506 -0.03283 -0.23130 -0.13896 -0.02476 37 13 H 1S 0.23255 -0.08445 0.18045 -0.04802 0.04076 38 14 H 1S -0.16564 0.15304 0.08032 0.21453 -0.01147 39 15 S 1S 0.11087 -0.08455 -0.09929 0.11580 0.04819 40 1PX 0.17667 -0.15176 -0.11438 0.15315 0.00095 41 1PY 0.00047 0.20638 -0.06112 -0.02263 -0.05051 42 1PZ 0.13568 -0.09750 -0.11324 0.11758 0.05930 43 1D 0 -0.01538 0.03500 0.07189 -0.07296 0.01352 44 1D+1 -0.05747 0.03663 0.04239 -0.08123 -0.03582 45 1D-1 0.01311 -0.08358 0.05175 0.00771 -0.17107 46 1D+2 0.00035 0.00945 -0.00057 0.01302 0.07039 47 1D-2 -0.02366 0.01103 -0.01914 -0.00454 0.08094 48 16 O 1S -0.06512 -0.05612 0.08617 -0.06933 0.04297 49 1PX -0.20554 -0.04196 -0.00919 -0.13928 -0.07792 50 1PY -0.19483 0.05048 -0.06489 -0.03402 0.19499 51 1PZ 0.07168 -0.01280 0.19476 -0.18926 0.44435 52 17 O 1S 0.06536 -0.05882 -0.06776 0.06852 0.01248 53 1PX 0.32777 -0.26696 -0.29506 0.48167 0.16417 54 1PY -0.00449 0.41240 -0.23191 -0.03236 0.65665 55 1PZ -0.11267 0.15887 0.19341 -0.20846 0.02761 56 18 H 1S -0.05645 -0.13590 0.05797 -0.04207 0.10998 57 19 H 1S 0.07229 0.11256 0.05315 -0.11179 -0.05593 26 27 28 29 30 O O O O V Eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32889 0.00405 1 1 C 1S -0.00102 -0.00158 0.00699 -0.02296 0.01009 2 1PX -0.14815 -0.00917 0.05274 -0.11529 0.02209 3 1PY -0.17799 -0.00290 -0.03800 0.08570 -0.01112 4 1PZ 0.13824 0.09477 -0.15366 -0.01160 -0.00587 5 2 C 1S 0.07188 0.00915 0.00274 -0.01922 0.00114 6 1PX 0.20278 0.04907 -0.08381 -0.00574 -0.08266 7 1PY 0.19677 -0.01850 0.04442 0.01643 0.05135 8 1PZ 0.10143 -0.24589 0.48668 0.08018 0.51414 9 3 C 1S -0.00618 0.00272 0.00334 -0.02588 0.00150 10 1PX -0.06085 -0.02701 -0.06007 -0.10858 0.01680 11 1PY -0.11495 0.01990 0.03648 0.03263 -0.01129 12 1PZ -0.00678 0.25475 0.47438 0.08464 -0.07376 13 4 C 1S 0.03106 -0.01542 -0.01703 0.12830 0.01450 14 1PX 0.14531 -0.03403 -0.02751 0.32347 0.03008 15 1PY 0.13347 -0.04039 -0.03912 0.19113 0.02375 16 1PZ -0.01033 -0.06762 -0.12067 -0.10316 -0.00751 17 5 H 1S -0.04337 -0.00073 0.00093 -0.00288 0.00035 18 6 H 1S -0.02151 0.05507 -0.13174 0.05841 -0.06210 19 7 C 1S -0.01553 -0.00020 0.00338 -0.01318 0.00119 20 1PX -0.10807 0.09052 0.00046 -0.02033 0.07704 21 1PY -0.03315 -0.05378 0.00473 -0.00450 -0.04409 22 1PZ 0.02808 -0.55295 0.04293 -0.06115 -0.46051 23 8 C 1S 0.03088 -0.00527 -0.00604 0.03497 0.00183 24 1PX 0.11888 -0.10252 -0.01873 0.05426 0.07726 25 1PY 0.07097 0.04945 0.00224 0.02629 -0.03820 26 1PZ -0.06732 0.55946 0.03053 0.10134 -0.44394 27 9 H 1S -0.07885 0.04591 0.07262 -0.02244 -0.00367 28 10 C 1S 0.00593 0.00204 0.00234 -0.01216 0.00109 29 1PX -0.03922 -0.03919 0.07775 -0.03472 -0.08377 30 1PY -0.04123 0.02340 -0.03868 0.00304 0.04602 31 1PZ -0.09561 0.27793 -0.41924 -0.03838 0.51471 32 11 C 1S 0.01534 0.00116 -0.00072 -0.00014 -0.00023 33 1PX 0.09860 0.04876 0.06444 0.03328 0.00679 34 1PY 0.05109 -0.02489 -0.04004 -0.00703 -0.00258 35 1PZ -0.02570 -0.29275 -0.42323 -0.11354 -0.03946 36 12 H 1S -0.04750 -0.00319 -0.00294 0.00869 0.00039 37 13 H 1S 0.06427 -0.00331 -0.00483 0.02358 0.00005 38 14 H 1S -0.04600 0.00121 0.00378 -0.01302 0.00060 39 15 S 1S 0.09206 0.07614 0.07320 -0.39552 -0.02818 40 1PX 0.02043 0.04082 0.04126 -0.42213 0.05079 41 1PY -0.06582 -0.00560 -0.05864 0.04949 0.00220 42 1PZ 0.02988 0.03709 0.04739 -0.23824 0.03868 43 1D 0 -0.08851 -0.02802 -0.00683 0.03492 0.02208 44 1D+1 0.03606 0.02728 0.02537 -0.18465 0.00371 45 1D-1 -0.07248 -0.00591 -0.02280 0.01699 -0.00021 46 1D+2 -0.00479 -0.00139 0.01441 -0.02501 0.00074 47 1D-2 0.06176 -0.00159 0.00704 0.05806 0.00431 48 16 O 1S 0.01707 -0.01642 0.00781 0.06172 -0.00505 49 1PX 0.40854 0.01572 -0.03139 0.09080 0.01625 50 1PY 0.48329 0.05351 0.02457 -0.14350 -0.01795 51 1PZ -0.41214 -0.05385 0.13898 -0.14504 -0.00414 52 17 O 1S 0.02335 0.00978 0.00889 -0.03845 0.01320 53 1PX -0.06081 -0.05409 -0.05417 0.43906 -0.02357 54 1PY 0.08897 0.01709 0.09520 -0.03713 -0.00371 55 1PZ -0.17602 -0.07785 -0.04315 0.24056 0.03950 56 18 H 1S -0.21832 -0.08680 0.14807 -0.00788 0.07380 57 19 H 1S -0.00474 -0.06602 -0.11841 -0.02974 0.00811 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04945 0.09008 1 1 C 1S -0.02107 0.06276 0.07728 0.01022 -0.00502 2 1PX -0.04758 0.19507 0.16032 0.05466 -0.01855 3 1PY 0.02977 -0.11450 -0.09687 -0.00581 0.00346 4 1PZ -0.00785 0.06622 0.06286 0.00666 -0.02490 5 2 C 1S 0.00430 0.02045 -0.01721 0.03487 -0.00863 6 1PX 0.03529 0.02325 0.01490 0.02959 0.05405 7 1PY -0.02276 0.00305 0.00058 -0.00366 -0.03253 8 1PZ -0.21361 0.01379 -0.07720 0.00076 -0.37390 9 3 C 1S 0.00093 -0.06289 0.00178 0.00782 0.00219 10 1PX -0.10084 -0.06208 0.01235 -0.00047 -0.06510 11 1PY 0.05381 0.00625 0.00170 -0.03552 0.04437 12 1PZ 0.55737 0.00095 0.13396 -0.03690 0.39048 13 4 C 1S -0.04192 -0.02149 0.14875 -0.17878 0.02388 14 1PX -0.07317 -0.08253 0.28121 -0.28655 0.03611 15 1PY -0.05226 -0.06314 0.18584 -0.21418 0.03545 16 1PZ 0.01154 0.02060 -0.12876 0.09911 0.00247 17 5 H 1S 0.00144 0.00325 -0.00171 0.00246 -0.00249 18 6 H 1S 0.03047 -0.07756 0.00252 0.00190 0.05334 19 7 C 1S -0.00707 0.01642 0.02350 -0.00003 0.00039 20 1PX 0.04764 0.01925 0.03780 -0.00615 -0.06601 21 1PY -0.02860 -0.00499 -0.01616 0.00566 0.03675 22 1PZ -0.33297 -0.01807 -0.05260 0.04503 0.38882 23 8 C 1S -0.00985 0.00553 0.02768 -0.03286 0.00091 24 1PX 0.04320 0.00992 0.03400 -0.03361 0.06833 25 1PY -0.03509 0.00767 0.02001 -0.02392 -0.03164 26 1PZ -0.33046 -0.02014 -0.00052 -0.00757 -0.39548 27 9 H 1S 0.04232 0.05047 0.06542 -0.00134 0.05833 28 10 C 1S 0.00046 -0.00403 -0.00271 0.00773 0.00111 29 1PX 0.03335 -0.00775 0.01749 0.00112 -0.06887 30 1PY -0.01894 0.00416 -0.01025 -0.00149 0.03959 31 1PZ -0.19388 0.00840 -0.11540 0.04670 0.41509 32 11 C 1S 0.00227 -0.00464 -0.00394 0.00344 -0.00276 33 1PX -0.08477 -0.00605 -0.02717 0.01282 0.06565 34 1PY 0.04934 -0.00004 0.01132 -0.00635 -0.03658 35 1PZ 0.53037 0.01084 0.14326 -0.06230 -0.41109 36 12 H 1S 0.00098 -0.00210 -0.00055 -0.00740 0.00446 37 13 H 1S -0.00141 0.00238 0.00690 -0.00943 -0.00006 38 14 H 1S -0.00189 0.00294 0.00592 0.00042 0.00044 39 15 S 1S 0.04844 0.15613 -0.21160 0.01725 -0.00634 40 1PX -0.13019 -0.35295 0.34440 -0.44860 0.03243 41 1PY -0.10356 0.61417 0.26957 -0.26587 0.03811 42 1PZ -0.07128 -0.02069 0.47050 0.53156 -0.00228 43 1D 0 -0.04024 0.00045 0.24778 0.31401 -0.00638 44 1D+1 -0.01367 -0.02238 0.02924 0.00528 -0.00502 45 1D-1 -0.00422 0.04484 -0.01451 -0.04490 -0.00872 46 1D+2 -0.02196 0.07889 0.05852 -0.07616 0.01686 47 1D-2 -0.01809 0.10463 0.08844 -0.08296 0.01961 48 16 O 1S 0.02746 -0.19545 -0.09606 -0.02883 0.00368 49 1PX -0.01068 0.08530 0.06152 0.09903 -0.02609 50 1PY 0.00698 0.31175 -0.01418 0.09019 0.00885 51 1PZ -0.01844 0.31344 -0.01009 -0.08218 -0.00254 52 17 O 1S -0.02197 -0.03523 0.14029 0.13228 0.00008 53 1PX 0.04836 0.15239 -0.13761 0.16212 -0.01351 54 1PY 0.04943 -0.26844 -0.13903 0.07377 -0.01526 55 1PZ -0.06194 -0.15915 0.35164 0.24817 0.00157 56 18 H 1S -0.03234 0.01183 -0.02480 -0.03102 -0.06625 57 19 H 1S -0.08353 0.01195 -0.06771 -0.07368 -0.07668 36 37 38 39 40 V V V V V Eigenvalues -- 0.11161 0.12330 0.13721 0.16165 0.17055 1 1 C 1S 0.20862 -0.26222 -0.11209 0.17945 0.05407 2 1PX 0.46514 0.22465 0.39086 -0.04955 -0.18625 3 1PY -0.34481 0.36800 0.16004 -0.13914 -0.12224 4 1PZ 0.17146 -0.02765 0.04822 0.04646 -0.04117 5 2 C 1S -0.03727 0.14613 0.19063 -0.32187 -0.27633 6 1PX 0.08641 0.39279 0.18526 -0.26305 0.04791 7 1PY -0.14518 0.20516 0.29514 0.31461 -0.22476 8 1PZ -0.00524 0.04469 -0.01100 -0.06850 0.04561 9 3 C 1S -0.00253 0.13280 -0.25407 0.33325 -0.29936 10 1PX 0.11059 0.39199 -0.24521 0.20942 0.11027 11 1PY -0.15770 -0.04518 0.30195 0.34935 0.23287 12 1PZ 0.05403 0.06562 -0.06199 -0.01224 -0.02649 13 4 C 1S -0.04745 -0.15851 0.12976 -0.11666 0.00167 14 1PX 0.10262 0.28252 -0.31887 0.12238 -0.14090 15 1PY -0.07743 -0.21014 0.25454 -0.06672 0.14816 16 1PZ 0.02741 0.11582 -0.10972 0.12358 0.06893 17 5 H 1S 0.02880 -0.05690 -0.07944 -0.23621 0.08783 18 6 H 1S 0.11921 -0.03512 0.00191 -0.08224 0.04753 19 7 C 1S 0.11146 0.02026 -0.08140 0.02061 0.00734 20 1PX 0.13653 0.19983 -0.02504 -0.01486 0.32455 21 1PY -0.07659 0.03072 0.11993 0.17278 -0.05864 22 1PZ 0.04743 0.02934 -0.01016 -0.02081 0.05289 23 8 C 1S -0.00199 0.04428 0.11841 -0.01316 0.01749 24 1PX 0.03485 0.21335 0.03166 -0.02967 0.40076 25 1PY -0.02415 0.03641 0.16014 0.16488 0.12041 26 1PZ -0.00667 0.03297 -0.01302 -0.01224 0.06389 27 9 H 1S -0.07500 -0.03007 0.11416 0.09985 0.18466 28 10 C 1S 0.01092 0.07189 -0.03406 0.07890 0.00001 29 1PX 0.03509 0.12866 -0.09105 -0.03880 0.27350 30 1PY -0.04161 -0.02921 0.16667 0.23922 -0.01786 31 1PZ 0.02188 0.02316 -0.02740 -0.03168 0.04297 32 11 C 1S -0.01202 0.07689 0.01261 -0.08179 -0.01226 33 1PX -0.00228 0.13328 0.05148 -0.01198 0.21932 34 1PY -0.04251 0.08261 0.16552 0.23742 0.00745 35 1PZ -0.01051 0.01416 -0.00975 -0.02193 0.03756 36 12 H 1S -0.04395 -0.03189 0.09231 0.22780 0.07198 37 13 H 1S -0.00514 0.06118 0.07497 0.04644 0.25482 38 14 H 1S 0.04962 0.04748 -0.06117 -0.05956 0.24845 39 15 S 1S -0.06133 0.01369 -0.02300 0.00241 0.00773 40 1PX -0.00253 -0.02045 0.03828 -0.03064 -0.01086 41 1PY -0.21543 0.05865 -0.09879 -0.01664 -0.01879 42 1PZ -0.16292 -0.00991 -0.02251 -0.02073 0.00833 43 1D 0 -0.08474 0.00305 -0.01759 0.00180 0.01064 44 1D+1 -0.05074 -0.01934 -0.00144 -0.01613 0.04307 45 1D-1 0.15503 -0.01959 0.11120 0.03139 -0.03483 46 1D+2 -0.18531 -0.02257 -0.00610 -0.07863 0.07613 47 1D-2 -0.03945 -0.00472 -0.08041 -0.01992 -0.05408 48 16 O 1S -0.11413 0.00391 -0.03709 -0.01924 0.02169 49 1PX 0.42237 -0.12081 0.08102 0.07696 0.00192 50 1PY -0.23370 -0.00233 -0.10945 0.00086 0.04030 51 1PZ 0.15908 -0.00860 0.03365 0.03073 -0.02158 52 17 O 1S -0.02706 -0.00565 -0.00027 -0.00541 0.00038 53 1PX -0.00642 0.00140 -0.00830 0.00552 0.01528 54 1PY 0.10404 -0.01970 0.05522 0.01341 -0.00141 55 1PZ -0.02385 -0.01715 0.01068 -0.01048 -0.00188 56 18 H 1S 0.02380 -0.01119 -0.02059 -0.03707 0.00481 57 19 H 1S -0.00943 -0.07405 0.09775 -0.06650 -0.04668 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18554 0.19297 1 1 C 1S -0.04362 0.07936 -0.01514 -0.01232 0.06569 2 1PX -0.08229 -0.00349 -0.00266 -0.05200 -0.15861 3 1PY -0.04930 0.06939 0.05134 0.03379 0.18580 4 1PZ -0.03710 -0.01585 -0.00313 -0.07815 0.57975 5 2 C 1S 0.03242 -0.32778 -0.11895 -0.17300 -0.00609 6 1PX 0.08095 0.22412 0.22866 0.21962 0.04712 7 1PY -0.30532 0.13117 -0.05559 -0.07757 -0.08526 8 1PZ 0.03955 0.01080 0.07084 0.04820 -0.08337 9 3 C 1S -0.07522 0.29639 0.10441 -0.13064 -0.06462 10 1PX -0.05670 -0.27239 -0.15754 0.22777 0.01107 11 1PY -0.27569 0.13095 -0.10927 0.12840 -0.00924 12 1PZ 0.03705 -0.01078 -0.09454 0.04501 0.03939 13 4 C 1S 0.04700 -0.07289 0.02213 -0.03720 0.03653 14 1PX 0.01531 -0.01550 -0.00413 0.00164 -0.01107 15 1PY -0.10099 -0.01938 0.21005 -0.08527 -0.00993 16 1PZ -0.12169 -0.28194 0.42819 -0.12072 -0.02883 17 5 H 1S -0.08192 -0.00232 0.01832 0.02250 0.03088 18 6 H 1S 0.08687 -0.10556 -0.02534 0.03373 -0.56653 19 7 C 1S -0.05111 0.05462 0.11260 0.35592 0.02621 20 1PX 0.30838 0.34844 0.21317 -0.02336 0.01560 21 1PY 0.13533 -0.00901 -0.08937 -0.31193 -0.04013 22 1PZ 0.03823 0.06314 0.03324 0.02251 0.04319 23 8 C 1S -0.00187 -0.14188 0.02756 0.34228 0.03808 24 1PX -0.21968 -0.21215 -0.31974 -0.07892 0.00779 25 1PY 0.04360 -0.13455 0.00217 0.31535 0.03166 26 1PZ -0.04880 -0.03952 -0.02143 -0.05078 -0.01369 27 9 H 1S -0.20452 -0.10614 0.40449 -0.10066 -0.04896 28 10 C 1S 0.10782 -0.14213 -0.12403 -0.17585 -0.01783 29 1PX -0.11846 -0.03605 -0.22553 -0.30315 -0.01271 30 1PY 0.44989 -0.18086 0.02150 0.09934 0.03733 31 1PZ -0.05700 0.01755 -0.05029 -0.05523 -0.00014 32 11 C 1S -0.07611 0.18720 0.04841 -0.18019 -0.03737 33 1PX 0.16242 0.22110 0.03157 -0.28394 -0.00297 34 1PY 0.49742 -0.12554 -0.00610 -0.13498 0.00061 35 1PZ -0.01969 0.04400 0.01060 -0.03308 -0.01346 36 12 H 1S 0.08402 0.00312 -0.00704 0.05329 0.00287 37 13 H 1S 0.08039 -0.02345 -0.08554 -0.05738 0.02544 38 14 H 1S -0.00969 0.12476 -0.00564 -0.05987 0.02459 39 15 S 1S 0.00011 -0.00726 0.00715 0.00269 -0.00361 40 1PX 0.00203 -0.00546 0.02295 -0.02221 0.00912 41 1PY 0.02255 0.00270 -0.00952 0.00714 -0.01402 42 1PZ 0.01773 0.01745 -0.03493 0.01386 0.01722 43 1D 0 -0.00064 0.00527 -0.01233 0.01058 -0.00141 44 1D+1 0.04142 0.09329 -0.18446 0.14842 -0.06237 45 1D-1 -0.06131 0.03879 -0.04915 -0.02821 0.12738 46 1D+2 0.03113 0.00136 0.01981 0.04201 -0.13012 47 1D-2 0.05884 0.00460 -0.01565 -0.04641 -0.01658 48 16 O 1S 0.01396 0.00096 0.00848 0.01575 -0.00827 49 1PX -0.03241 0.00005 -0.00390 -0.02924 0.01793 50 1PY 0.01508 -0.00383 0.00034 0.01871 0.00814 51 1PZ -0.01658 0.00163 -0.00583 -0.01001 -0.05398 52 17 O 1S 0.00418 0.00520 -0.00935 0.00257 0.00536 53 1PX 0.00725 0.02179 -0.04638 0.03904 -0.01596 54 1PY -0.02153 0.00941 -0.00692 -0.00596 0.02945 55 1PZ 0.00675 0.01089 -0.01843 0.00314 0.01400 56 18 H 1S 0.03617 -0.10224 -0.00661 -0.05957 0.44308 57 19 H 1S 0.07769 0.34514 -0.42510 0.13547 -0.00075 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20221 0.20676 0.20926 0.21086 1 1 C 1S 0.10337 -0.36198 0.26135 -0.04366 0.09869 2 1PX 0.01184 -0.03628 -0.02105 0.05899 0.07284 3 1PY 0.14803 -0.24919 0.14465 0.02047 0.06899 4 1PZ -0.05269 0.18757 -0.07720 0.00905 0.04804 5 2 C 1S -0.00567 -0.02171 0.07113 0.09674 -0.01393 6 1PX 0.15138 0.03185 -0.11740 -0.02909 0.03839 7 1PY -0.07239 0.05045 -0.13260 0.11326 0.03568 8 1PZ 0.03656 -0.02415 0.00174 -0.01689 0.00228 9 3 C 1S 0.00960 0.06793 -0.04839 0.11852 -0.00530 10 1PX -0.13115 0.00179 0.11393 -0.00922 -0.12613 11 1PY -0.09519 -0.01785 -0.10977 -0.14800 0.07132 12 1PZ -0.01250 0.01416 0.02650 0.01285 -0.04323 13 4 C 1S -0.12964 -0.19644 -0.12665 -0.09087 0.36037 14 1PX -0.00399 0.06013 0.12130 0.10852 -0.02194 15 1PY 0.15899 0.15405 0.15008 0.05689 -0.13868 16 1PZ -0.04187 -0.01553 0.03030 0.01924 0.15045 17 5 H 1S -0.17580 -0.13696 0.01599 0.48434 -0.10771 18 6 H 1S -0.12350 0.28279 -0.22068 0.00701 -0.11299 19 7 C 1S 0.30417 0.06412 -0.10996 -0.27113 0.07596 20 1PX -0.10399 0.01499 0.05913 -0.10457 -0.02044 21 1PY -0.07366 0.08528 0.09000 -0.33397 0.06043 22 1PZ -0.01329 0.00165 -0.00060 0.01579 -0.00900 23 8 C 1S -0.25843 0.00200 0.18306 -0.25871 -0.06539 24 1PX 0.14613 -0.00016 -0.01488 -0.14415 0.02416 25 1PY -0.13060 -0.06868 -0.10916 0.22386 -0.02583 26 1PZ 0.03838 0.00375 0.00821 -0.04193 0.01025 27 9 H 1S 0.18547 0.24659 0.21154 0.09142 -0.27062 28 10 C 1S 0.45539 0.07068 -0.06193 -0.05588 0.04964 29 1PX 0.06875 -0.04585 -0.02513 0.05119 0.00858 30 1PY 0.05106 -0.06265 0.03280 0.09650 -0.03957 31 1PZ 0.00363 -0.00132 -0.00697 -0.00076 0.00357 32 11 C 1S -0.39705 0.05206 0.17929 -0.15606 -0.06713 33 1PX -0.10784 -0.02475 -0.02481 0.05971 0.05336 34 1PY 0.07300 0.01562 0.10277 -0.00457 -0.05585 35 1PZ -0.02124 -0.00773 -0.01352 0.01028 0.01408 36 12 H 1S 0.06510 -0.07375 -0.24673 0.40336 0.03665 37 13 H 1S -0.27988 -0.12229 0.05205 0.12029 -0.05294 38 14 H 1S 0.19772 -0.06504 -0.20204 0.16000 0.11903 39 15 S 1S -0.00291 -0.02075 -0.01508 -0.01208 -0.03708 40 1PX 0.00190 -0.04269 -0.03358 -0.01950 -0.02029 41 1PY -0.00574 0.00417 0.01529 0.01460 -0.00251 42 1PZ -0.00384 -0.00950 -0.02733 -0.01594 -0.04614 43 1D 0 0.00941 -0.01340 0.01953 -0.00212 -0.11646 44 1D+1 -0.00205 0.38177 0.41453 0.23757 0.59469 45 1D-1 0.07883 -0.12788 0.29111 0.06898 -0.29594 46 1D+2 0.03593 0.12701 0.03607 0.00802 0.07723 47 1D-2 -0.06736 -0.18121 -0.33849 -0.13879 -0.04872 48 16 O 1S 0.00694 -0.00505 -0.00173 -0.00834 0.00185 49 1PX -0.00824 0.01364 0.01158 0.00015 0.05349 50 1PY 0.00381 0.00587 0.03111 0.00068 -0.11390 51 1PZ 0.00116 -0.02872 0.02977 0.01193 0.02258 52 17 O 1S -0.00114 -0.00041 -0.00367 -0.00177 0.00417 53 1PX 0.00073 0.09353 0.09329 0.05294 0.11259 54 1PY 0.02211 -0.02769 0.06362 0.01250 -0.06143 55 1PZ -0.00218 0.00769 0.00208 0.00283 0.03293 56 18 H 1S -0.15677 0.48113 -0.27328 0.01168 -0.05290 57 19 H 1S 0.13994 0.15345 0.06666 0.03793 -0.36031 51 52 53 54 55 V V V V V Eigenvalues -- 0.21694 0.22032 0.22254 0.22630 0.22874 1 1 C 1S -0.17462 -0.02476 0.01039 0.07775 -0.05090 2 1PX -0.08640 0.02297 -0.01783 0.00043 -0.03433 3 1PY -0.08800 0.02483 0.03277 0.03149 0.00820 4 1PZ -0.06072 -0.00442 -0.00396 -0.01041 -0.04856 5 2 C 1S -0.03312 0.08561 0.01160 0.17377 0.00898 6 1PX 0.02252 0.01748 0.10187 -0.13444 0.01616 7 1PY 0.02007 -0.00232 -0.14109 -0.13559 -0.02179 8 1PZ 0.01249 0.00326 0.03010 -0.01070 0.01332 9 3 C 1S 0.01067 0.07258 -0.04646 -0.13587 -0.02999 10 1PX -0.04897 -0.04642 -0.07600 0.15377 0.00482 11 1PY 0.04093 -0.12978 -0.13912 -0.14762 -0.01258 12 1PZ -0.01750 0.00465 -0.00083 0.04291 -0.01491 13 4 C 1S 0.23680 -0.06988 0.02289 -0.11254 -0.06635 14 1PX 0.05093 0.03911 0.00171 0.02967 -0.04614 15 1PY -0.10215 0.04074 0.01248 0.04840 0.09771 16 1PZ 0.05331 -0.00047 0.00242 -0.03041 0.06710 17 5 H 1S -0.10466 -0.28700 -0.21118 -0.23824 -0.02441 18 6 H 1S 0.17265 0.01314 -0.01944 -0.05309 0.04604 19 7 C 1S 0.05730 0.22135 0.19281 -0.04458 0.01997 20 1PX -0.00727 -0.20002 0.06725 -0.04584 0.00344 21 1PY 0.06489 0.14196 0.11285 0.33112 0.01221 22 1PZ -0.01097 -0.04713 -0.00008 -0.03828 -0.00293 23 8 C 1S -0.01528 0.01536 -0.33764 0.02237 0.00376 24 1PX -0.01246 -0.18879 0.03404 -0.04652 0.00559 25 1PY 0.02545 -0.10292 0.24127 0.33865 0.01660 26 1PZ -0.00337 -0.02156 -0.01449 -0.03902 0.00464 27 9 H 1S -0.19986 0.07245 -0.02052 0.07859 0.12358 28 10 C 1S 0.01187 -0.34651 -0.07650 -0.09010 -0.00463 29 1PX -0.06378 0.25411 0.23268 -0.27798 -0.00358 30 1PY -0.04560 0.25063 -0.15936 -0.22680 -0.00910 31 1PZ -0.00673 0.01983 0.05250 -0.02465 -0.00114 32 11 C 1S -0.06363 -0.21767 0.28715 0.04844 0.00419 33 1PX 0.10384 0.01253 -0.31068 0.33231 -0.00325 34 1PY -0.07449 -0.24079 -0.02763 -0.20435 -0.00926 35 1PZ 0.02511 0.02485 -0.04877 0.07284 0.00087 36 12 H 1S 0.04447 -0.09348 0.42876 0.26126 0.00612 37 13 H 1S -0.07918 0.53282 0.13690 -0.23578 -0.00341 38 14 H 1S 0.15984 0.24873 -0.42555 0.29460 -0.00147 39 15 S 1S 0.02436 -0.00222 -0.00123 -0.00188 0.01074 40 1PX 0.01679 -0.00306 0.00229 -0.00422 -0.00178 41 1PY 0.04588 0.00501 -0.00181 0.00535 -0.02210 42 1PZ 0.02592 -0.00384 -0.00018 -0.00220 0.00256 43 1D 0 0.12648 -0.00048 0.00635 -0.01226 0.02853 44 1D+1 0.01250 0.00952 0.01411 -0.03419 0.36728 45 1D-1 0.74738 -0.01625 0.07121 -0.11120 0.23852 46 1D+2 0.07274 -0.00059 0.07403 -0.08196 -0.49360 47 1D-2 -0.19990 -0.03484 -0.01660 -0.05751 0.70677 48 16 O 1S -0.00384 -0.00051 0.00520 -0.00187 0.01119 49 1PX -0.08831 -0.00520 -0.00559 0.00963 -0.09871 50 1PY 0.15424 -0.00109 0.00493 -0.00398 -0.00216 51 1PZ -0.02230 0.00166 -0.00914 0.01501 -0.01532 52 17 O 1S -0.00224 -0.00105 0.00021 -0.00049 -0.00033 53 1PX -0.00001 0.00345 0.00161 -0.00315 0.06052 54 1PY 0.13150 -0.00285 0.01386 -0.01865 0.03999 55 1PZ -0.01295 -0.00170 0.00102 -0.00143 0.00142 56 18 H 1S 0.09705 0.00490 -0.01150 -0.05910 -0.00065 57 19 H 1S -0.19704 0.04380 -0.01661 0.08854 0.00031 56 57 V V Eigenvalues -- 0.23398 0.26675 1 1 C 1S 0.07602 0.02285 2 1PX 0.05763 0.02418 3 1PY 0.02118 0.00301 4 1PZ 0.08238 0.02711 5 2 C 1S 0.03274 0.00312 6 1PX -0.03766 0.00293 7 1PY 0.00762 0.00122 8 1PZ -0.01582 -0.00303 9 3 C 1S 0.01720 -0.00380 10 1PX 0.06941 -0.01397 11 1PY -0.02275 0.00177 12 1PZ 0.01085 0.00317 13 4 C 1S -0.12679 0.05770 14 1PX -0.03519 0.04083 15 1PY -0.06247 0.03144 16 1PZ 0.05630 -0.02492 17 5 H 1S 0.00398 0.00032 18 6 H 1S -0.07602 -0.01542 19 7 C 1S -0.03334 0.00010 20 1PX -0.02105 0.00007 21 1PY 0.02404 0.00062 22 1PZ -0.00312 0.00064 23 8 C 1S 0.03096 -0.00365 24 1PX -0.01934 0.00164 25 1PY 0.02774 -0.00315 26 1PZ -0.00533 -0.00050 27 9 H 1S 0.05120 -0.01761 28 10 C 1S -0.02204 0.00197 29 1PX -0.03751 0.00218 30 1PY -0.00230 -0.00081 31 1PZ -0.00604 0.00064 32 11 C 1S -0.00552 0.00033 33 1PX 0.04529 -0.00062 34 1PY -0.01726 0.00057 35 1PZ 0.00828 -0.00026 36 12 H 1S -0.00125 0.00150 37 13 H 1S -0.01118 -0.00023 38 14 H 1S 0.04147 -0.00074 39 15 S 1S -0.01082 0.06505 40 1PX -0.03920 0.05894 41 1PY -0.13727 -0.01558 42 1PZ -0.02924 -0.24630 43 1D 0 0.02957 0.86986 44 1D+1 0.04952 0.04311 45 1D-1 0.17032 -0.13956 46 1D+2 0.78686 -0.02393 47 1D-2 0.46747 -0.00944 48 16 O 1S 0.02138 0.01630 49 1PX 0.09399 0.03485 50 1PY -0.14614 -0.07580 51 1PZ -0.07802 -0.03602 52 17 O 1S -0.00470 -0.13139 53 1PX 0.00881 0.00700 54 1PY 0.05436 0.00785 55 1PZ -0.00668 -0.34269 56 18 H 1S 0.00339 -0.00011 57 19 H 1S 0.02450 -0.01018 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09747 2 1PX -0.05990 0.82938 3 1PY 0.09349 0.06072 0.99121 4 1PZ -0.04507 -0.09511 0.05466 1.10137 5 2 C 1S 0.24825 -0.35912 -0.33005 -0.00657 1.10260 6 1PX 0.35398 -0.36033 -0.41790 -0.01499 0.02061 7 1PY 0.25429 -0.35428 -0.21834 -0.00646 0.01067 8 1PZ 0.02747 -0.04341 -0.02488 0.13419 0.00638 9 3 C 1S -0.00337 0.02474 0.01151 0.00384 0.30996 10 1PX -0.00251 0.00854 -0.01405 0.00941 -0.01866 11 1PY -0.00898 0.03917 0.02069 0.00294 0.49012 12 1PZ 0.00486 0.01331 -0.01334 -0.03915 -0.04498 13 4 C 1S -0.02252 -0.01144 0.02420 -0.00886 -0.00864 14 1PX -0.01161 -0.04213 0.01130 -0.01553 0.02298 15 1PY -0.02272 -0.00737 0.02060 -0.00917 -0.01980 16 1PZ 0.01301 0.01430 -0.01572 0.00914 0.00265 17 5 H 1S -0.01433 0.00702 0.01976 -0.00288 -0.01542 18 6 H 1S 0.52294 -0.14193 0.60299 0.54121 -0.01032 19 7 C 1S -0.02938 0.00446 0.01100 -0.00631 0.29552 20 1PX -0.02728 -0.00686 0.03347 -0.00345 0.44176 21 1PY -0.00729 -0.00857 -0.00554 -0.00554 -0.20885 22 1PZ 0.00026 0.01359 -0.00285 -0.03565 0.09383 23 8 C 1S 0.01961 -0.03182 -0.02491 -0.00183 -0.00768 24 1PX 0.02510 -0.03992 -0.03107 -0.00079 -0.01344 25 1PY 0.01984 -0.03201 -0.02147 -0.00285 -0.01899 26 1PZ 0.00061 -0.00751 -0.00089 -0.00908 0.00050 27 9 H 1S 0.00513 -0.00387 -0.00005 -0.00095 0.03097 28 10 C 1S 0.00428 -0.00568 -0.00755 0.00007 -0.02365 29 1PX 0.00263 0.00037 -0.00451 -0.00400 -0.01051 30 1PY -0.00090 -0.00207 -0.00066 0.00211 -0.01112 31 1PZ -0.00228 -0.00945 0.00566 0.02648 -0.00198 32 11 C 1S 0.02606 -0.02560 -0.02380 0.00099 -0.00106 33 1PX 0.03455 -0.03031 -0.03304 0.00405 -0.01664 34 1PY 0.02122 -0.02190 -0.02111 -0.00017 -0.00092 35 1PZ 0.00531 0.00249 -0.00806 -0.01017 -0.00385 36 12 H 1S -0.00689 0.01209 0.00939 0.00088 0.04511 37 13 H 1S 0.00597 -0.00786 -0.00585 -0.00016 0.00667 38 14 H 1S -0.00904 0.00630 0.01010 -0.00117 0.04616 39 15 S 1S 0.05134 0.08967 -0.04453 0.04578 -0.00619 40 1PX 0.00309 0.04380 -0.02804 0.01203 0.03021 41 1PY 0.02520 -0.04049 0.04694 0.02152 -0.00715 42 1PZ 0.01636 0.00190 0.01062 0.00482 -0.01018 43 1D 0 -0.01105 -0.02767 0.01974 -0.01498 -0.00386 44 1D+1 0.00564 0.02094 -0.01575 0.00602 0.01144 45 1D-1 -0.00650 -0.04136 0.03252 -0.01054 -0.00692 46 1D+2 0.00609 0.02304 -0.01711 0.00567 -0.00174 47 1D-2 -0.01563 -0.02290 0.02035 -0.00629 0.00551 48 16 O 1S 0.08066 0.25130 -0.13890 0.09712 0.01816 49 1PX -0.34199 -0.50354 0.38284 -0.26266 0.05667 50 1PY 0.11990 0.26634 -0.00553 0.10851 0.04590 51 1PZ -0.14181 -0.30821 0.17044 -0.01874 -0.00958 52 17 O 1S -0.00557 -0.01221 0.00627 -0.00411 -0.00218 53 1PX 0.00427 -0.01899 0.01524 -0.00421 -0.01005 54 1PY 0.00125 0.04753 -0.04201 0.01052 0.00180 55 1PZ -0.02789 -0.04883 0.02350 -0.02266 -0.00044 56 18 H 1S 0.52936 0.18379 0.27474 -0.75205 -0.01423 57 19 H 1S 0.00295 0.00199 -0.00262 0.00713 0.01263 6 7 8 9 10 6 1PX 0.97857 7 1PY -0.00240 0.98097 8 1PZ -0.00695 0.00364 1.03070 9 3 C 1S 0.05257 -0.48878 0.05178 1.07825 10 1PX 0.12643 0.02350 -0.09256 -0.00790 0.91971 11 1PY 0.06415 -0.60532 0.12993 0.00280 0.02068 12 1PZ -0.09204 0.12298 0.63796 -0.00269 -0.00907 13 4 C 1S -0.00095 0.02371 -0.00176 0.24644 0.38271 14 1PX 0.01811 -0.02532 0.01299 -0.42024 -0.48400 15 1PY 0.01294 0.04036 -0.00732 0.23584 0.32828 16 1PZ 0.00555 -0.01488 -0.04617 -0.10617 -0.15954 17 5 H 1S 0.02654 -0.00391 0.00413 0.04591 -0.00001 18 6 H 1S -0.02192 -0.00273 0.02553 0.02397 0.00277 19 7 C 1S -0.43055 0.19537 -0.08937 -0.00606 -0.00155 20 1PX -0.47067 0.26770 -0.20842 -0.01313 -0.00231 21 1PY 0.26962 -0.01938 0.10770 0.01589 0.01815 22 1PZ -0.20498 0.10842 0.60164 -0.00409 -0.00392 23 8 C 1S 0.00047 0.01074 -0.00149 0.29615 -0.39557 24 1PX 0.00241 0.02119 -0.00521 0.40963 -0.37692 25 1PY -0.01854 0.01934 -0.00334 0.28452 -0.35195 26 1PZ 0.00026 0.00328 0.01546 0.03910 -0.13768 27 9 H 1S -0.00480 -0.04177 0.04573 0.00808 0.01194 28 10 C 1S 0.01493 0.00673 0.00172 -0.00307 0.00049 29 1PX -0.00854 0.01716 0.05104 -0.01933 0.00661 30 1PY 0.02185 -0.01418 -0.02436 -0.00131 -0.00601 31 1PZ 0.04911 -0.02832 -0.31812 -0.00307 0.00241 32 11 C 1S 0.00383 -0.00014 0.00053 -0.02453 0.01471 33 1PX 0.01364 -0.01912 0.00738 -0.01368 -0.00505 34 1PY 0.00968 0.00505 -0.00128 0.00904 -0.00971 35 1PZ 0.00437 -0.00568 -0.02085 -0.00180 0.05537 36 12 H 1S 0.00757 -0.05908 0.00710 -0.01364 0.02479 37 13 H 1S -0.00643 -0.00200 -0.00076 0.04715 -0.05028 38 14 H 1S -0.05609 0.02640 -0.01179 0.00695 -0.00754 39 15 S 1S -0.00336 0.00047 0.00168 0.01516 0.01948 40 1PX 0.02374 -0.00704 -0.02431 0.00203 0.00143 41 1PY -0.00268 -0.02406 -0.01042 0.01767 0.03228 42 1PZ -0.00716 -0.01010 -0.00329 0.00275 -0.00293 43 1D 0 -0.00391 -0.00733 -0.00805 -0.00405 -0.01107 44 1D+1 0.01082 -0.00067 -0.00457 0.00719 0.01067 45 1D-1 -0.00733 -0.01004 0.00041 0.00905 0.01105 46 1D+2 0.00041 0.00377 -0.00620 0.01546 0.03087 47 1D-2 0.00850 0.01275 0.00681 -0.00578 -0.00586 48 16 O 1S 0.01294 0.02639 -0.00273 -0.01313 -0.00982 49 1PX 0.06316 0.04678 0.01209 0.02069 0.00406 50 1PY 0.04076 0.04395 -0.00150 0.01698 0.02426 51 1PZ -0.00029 -0.01456 -0.01432 0.02488 0.01953 52 17 O 1S -0.00121 -0.00228 -0.00041 -0.00166 -0.00264 53 1PX -0.01174 0.00440 0.01111 0.01113 0.01038 54 1PY 0.00085 0.00719 0.00708 -0.01523 -0.01607 55 1PZ 0.00083 -0.00487 -0.00508 -0.01159 -0.01613 56 18 H 1S -0.01700 -0.01583 -0.03479 0.01933 -0.01183 57 19 H 1S 0.01192 -0.02215 -0.06667 0.00976 0.00551 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00277 0.96115 13 4 C 1S -0.18690 0.07763 1.13369 14 1PX 0.30220 -0.14714 0.06714 1.11263 15 1PY -0.07301 0.07175 0.00227 0.04426 1.16921 16 1PZ 0.07722 0.11354 -0.00382 -0.01381 0.02044 17 5 H 1S 0.05892 -0.00541 -0.00883 0.01193 -0.01013 18 6 H 1S 0.03343 -0.06041 0.00374 -0.00063 -0.00275 19 7 C 1S -0.00282 0.00023 0.01963 -0.03538 0.01955 20 1PX -0.01256 -0.00125 0.02687 -0.05024 0.02523 21 1PY 0.01233 0.00314 -0.01568 0.02580 -0.01245 22 1PZ -0.00451 0.01027 0.00705 -0.00499 0.00842 23 8 C 1S -0.27038 -0.04006 -0.02082 0.02913 0.01108 24 1PX -0.35595 -0.13513 -0.01811 0.02546 -0.01109 25 1PY -0.13043 0.01212 0.00775 0.02229 -0.00487 26 1PZ 0.01381 0.61964 -0.00396 0.00683 -0.00798 27 9 H 1S -0.01909 -0.02136 0.50647 0.02665 -0.72969 28 10 C 1S 0.00234 -0.00013 0.02425 -0.03341 0.01298 29 1PX 0.02252 -0.00100 0.03422 -0.04503 0.02207 30 1PY 0.00556 -0.00108 -0.01348 0.02166 -0.00812 31 1PZ 0.00519 -0.00228 0.00761 -0.00736 0.00072 32 11 C 1S -0.00435 0.00269 0.00461 -0.00648 0.00650 33 1PX -0.00600 0.05323 0.00292 0.00005 0.00296 34 1PY -0.01918 -0.03001 0.00175 0.00172 0.00009 35 1PZ -0.03020 -0.31551 0.00013 -0.00461 0.00456 36 12 H 1S 0.00255 0.00285 -0.01375 0.01279 -0.01280 37 13 H 1S -0.03648 -0.00502 -0.00736 0.01274 -0.00525 38 14 H 1S 0.00275 -0.00137 0.00541 -0.00953 0.00346 39 15 S 1S -0.01883 0.00774 0.07588 0.15526 0.11649 40 1PX -0.01844 0.01751 -0.36017 -0.48466 -0.41046 41 1PY 0.00425 -0.00617 -0.18641 -0.29816 -0.10540 42 1PZ 0.00200 0.00751 0.05353 0.08142 0.05808 43 1D 0 0.00588 0.00382 -0.03142 -0.04521 -0.02756 44 1D+1 -0.00794 0.00305 -0.07739 -0.12238 -0.09635 45 1D-1 -0.00050 0.00217 -0.04428 -0.07757 -0.04336 46 1D+2 -0.01067 0.00217 0.01792 0.00275 0.06292 47 1D-2 0.00409 -0.00473 0.07723 0.11959 0.06791 48 16 O 1S -0.00718 -0.00193 0.01049 0.02182 -0.00271 49 1PX 0.02011 0.00480 0.03697 0.05329 0.02403 50 1PY -0.01677 0.00096 0.04538 0.06967 0.07182 51 1PZ 0.00716 0.01128 -0.01870 -0.02058 0.01139 52 17 O 1S 0.00299 0.00100 0.00684 0.00935 0.00576 53 1PX 0.00141 -0.00635 0.12088 0.16783 0.13210 54 1PY 0.00017 -0.00484 0.06291 0.08503 0.02721 55 1PZ 0.01270 0.00315 -0.01774 -0.04110 -0.03524 56 18 H 1S 0.03126 0.06340 -0.00218 -0.00606 -0.00327 57 19 H 1S -0.00537 0.04290 0.50518 0.06071 -0.11959 16 17 18 19 20 16 1PZ 1.19144 17 5 H 1S 0.00373 0.85236 18 6 H 1S 0.00179 0.01411 0.84478 19 7 C 1S -0.00660 0.56903 -0.00582 1.10518 20 1PX -0.00782 -0.05608 0.00563 -0.00881 0.97016 21 1PY 0.00447 0.79306 -0.00119 0.06901 -0.00077 22 1PZ -0.01164 -0.08472 -0.04892 -0.00662 -0.00539 23 8 C 1S 0.00853 0.00917 -0.00424 -0.02403 0.00061 24 1PX 0.01573 -0.00062 -0.00460 0.00326 -0.03126 25 1PY -0.00469 0.00457 -0.00468 -0.01707 0.00187 26 1PZ -0.04031 -0.00019 -0.00340 0.00118 0.04737 27 9 H 1S -0.39214 0.00589 0.00518 -0.00368 -0.00530 28 10 C 1S -0.00966 0.04454 -0.00170 0.00137 0.00003 29 1PX -0.01173 -0.00224 -0.00755 -0.00812 0.00805 30 1PY 0.00466 0.06344 0.00354 -0.00560 0.02088 31 1PZ -0.01461 -0.00579 0.03483 -0.00117 -0.00082 32 11 C 1S -0.00219 -0.01604 0.00177 0.29321 -0.39589 33 1PX -0.00653 -0.01554 0.00272 0.41131 -0.37890 34 1PY 0.00191 -0.00818 0.00027 0.27435 -0.35776 35 1PZ 0.03070 -0.00267 -0.00170 0.04271 -0.13919 36 12 H 1S 0.00641 0.00935 0.00542 0.01019 0.00151 37 13 H 1S 0.00330 -0.01322 0.00015 0.04379 -0.05036 38 14 H 1S -0.00205 -0.01330 -0.00094 -0.01949 0.01196 39 15 S 1S -0.07017 -0.00046 0.01623 0.00974 0.01313 40 1PX 0.20428 0.00289 -0.04206 -0.00154 -0.00332 41 1PY 0.11039 0.00040 0.09957 -0.00398 -0.00396 42 1PZ 0.08088 0.00033 0.01402 0.00080 0.00045 43 1D 0 0.07310 0.00038 -0.00222 -0.00224 -0.00315 44 1D+1 0.00798 0.00053 -0.01037 0.00068 0.00045 45 1D-1 -0.00305 0.00003 0.02602 -0.00245 -0.00256 46 1D+2 -0.01106 -0.00076 -0.01637 0.00382 0.00490 47 1D-2 -0.04941 -0.00144 -0.00252 -0.00296 -0.00404 48 16 O 1S -0.01526 0.00120 -0.01384 0.01040 0.01409 49 1PX -0.01654 -0.00808 0.01205 -0.04428 -0.05228 50 1PY -0.01596 -0.00254 0.00911 0.00480 0.00750 51 1PZ -0.00394 -0.00245 -0.00730 -0.01660 -0.02010 52 17 O 1S 0.02212 0.00008 0.00254 -0.00082 -0.00128 53 1PX -0.06581 -0.00120 0.00945 -0.00093 0.00005 54 1PY -0.03756 0.00021 -0.03478 0.00458 0.00484 55 1PZ 0.06022 0.00053 -0.00403 -0.00476 -0.00713 56 18 H 1S -0.00564 0.00918 0.00184 0.00305 -0.00291 57 19 H 1S 0.81394 0.00183 0.00902 -0.00006 0.00074 21 22 23 24 25 21 1PY 1.06470 22 1PZ -0.00519 1.00211 23 8 C 1S 0.01665 -0.00104 1.10919 24 1PX 0.00177 0.04981 0.00643 0.98327 25 1PY 0.00641 -0.02911 -0.06576 -0.00942 1.07184 26 1PZ -0.03133 -0.31930 0.00803 -0.00798 -0.00453 27 9 H 1S 0.00304 0.00113 -0.01317 -0.01586 -0.01008 28 10 C 1S 0.01074 -0.00096 0.29331 -0.43185 0.21596 29 1PX -0.00897 0.00168 0.44494 -0.46907 0.27054 30 1PY 0.01707 0.00141 -0.19896 0.27175 -0.02440 31 1PZ -0.00250 0.00423 0.09109 -0.21359 0.10764 32 11 C 1S -0.28789 -0.03732 0.00153 0.00266 -0.01091 33 1PX -0.35574 -0.13976 -0.00853 0.01084 0.00858 34 1PY -0.13494 0.01759 0.00536 -0.02202 0.01705 35 1PZ 0.01848 0.65846 -0.00174 0.00650 -0.00158 36 12 H 1S -0.00538 0.00072 0.56862 0.05651 -0.79315 37 13 H 1S -0.03777 -0.00426 -0.01924 0.01631 -0.01169 38 14 H 1S 0.01439 0.00009 0.04355 -0.05524 0.02840 39 15 S 1S -0.00546 -0.00270 0.00609 0.00698 0.00245 40 1PX 0.00451 -0.00012 -0.03753 -0.03382 -0.02166 41 1PY -0.00207 -0.00606 -0.01920 -0.02324 -0.01550 42 1PZ -0.00125 0.00105 0.00310 0.00511 -0.00098 43 1D 0 0.00082 0.00191 -0.00121 0.00046 -0.00192 44 1D+1 0.00056 0.00006 -0.00946 -0.00903 -0.00481 45 1D-1 -0.00044 -0.00070 -0.00684 -0.00795 -0.00432 46 1D+2 -0.00171 0.00079 -0.00122 -0.00421 -0.00241 47 1D-2 0.00094 0.00088 0.00783 0.00705 0.00520 48 16 O 1S -0.00080 0.00161 0.00494 0.00632 0.00599 49 1PX 0.01573 0.00193 0.00279 0.00311 0.00021 50 1PY 0.00023 -0.00329 0.00557 0.00466 0.00141 51 1PZ 0.00274 0.00025 -0.00592 -0.00772 -0.00686 52 17 O 1S 0.00023 0.00078 0.00082 0.00122 0.00015 53 1PX -0.00111 -0.00353 0.01047 0.00914 0.00537 54 1PY -0.00021 0.00317 0.00819 0.00957 0.00791 55 1PZ 0.00268 0.00430 -0.00100 -0.00017 -0.00053 56 18 H 1S 0.00326 0.06017 -0.00452 -0.00639 -0.00400 57 19 H 1S -0.00043 -0.00412 0.00515 0.01698 0.00050 26 27 28 29 30 26 1PZ 1.03693 27 9 H 1S 0.03351 0.80712 28 10 C 1S -0.09030 0.00468 1.10460 29 1PX -0.21377 0.00645 -0.05970 1.02899 30 1PY 0.10845 -0.00106 -0.03781 0.04272 1.00157 31 1PZ 0.63801 0.00319 -0.00567 0.00305 0.00520 32 11 C 1S 0.00138 -0.00080 0.28861 -0.02876 0.48795 33 1PX 0.00329 0.00297 0.04205 0.11131 0.04090 34 1PY -0.00525 -0.00362 -0.48679 0.05003 -0.63155 35 1PZ -0.01032 -0.02542 0.05178 -0.09271 0.12333 36 12 H 1S 0.07996 0.01896 -0.01531 -0.01482 0.00350 37 13 H 1S 0.00330 -0.00333 0.57122 -0.65103 -0.45785 38 14 H 1S -0.01170 0.00044 -0.01813 -0.00158 -0.01974 39 15 S 1S 0.00509 0.00573 0.00057 0.00014 -0.00104 40 1PX -0.03538 0.01587 0.00763 0.01189 -0.00389 41 1PY -0.01928 -0.04680 0.00354 0.00667 -0.00152 42 1PZ -0.00738 -0.02605 -0.00090 -0.00107 -0.00011 43 1D 0 -0.00700 -0.02170 -0.00068 -0.00063 0.00007 44 1D+1 -0.00535 0.01960 0.00252 0.00360 -0.00129 45 1D-1 -0.00252 0.00969 0.00127 0.00229 -0.00086 46 1D+2 -0.00259 -0.02862 0.00178 0.00332 -0.00091 47 1D-2 0.00686 0.00696 -0.00115 -0.00182 0.00092 48 16 O 1S 0.00425 0.01609 -0.00038 -0.00110 0.00035 49 1PX 0.00425 -0.00497 0.00163 0.00076 0.00099 50 1PY 0.00271 -0.05053 0.00190 0.00150 -0.00006 51 1PZ -0.00339 -0.01044 0.00146 0.00326 -0.00120 52 17 O 1S -0.00171 -0.00444 -0.00038 -0.00040 0.00013 53 1PX 0.00989 -0.00412 -0.00179 -0.00333 0.00120 54 1PY 0.01034 0.02749 -0.00175 -0.00313 0.00091 55 1PZ -0.00544 -0.00916 -0.00091 -0.00058 0.00045 56 18 H 1S 0.00292 0.00846 -0.00135 0.00612 -0.00416 57 19 H 1S -0.06251 0.04163 0.00132 0.00257 -0.00097 31 32 33 34 35 31 1PZ 0.98389 32 11 C 1S -0.04879 1.10439 33 1PX -0.09150 -0.06463 1.04547 34 1PY 0.12493 0.02735 -0.03540 0.99290 35 1PZ 0.62255 -0.01239 0.00786 -0.00407 1.01526 36 12 H 1S -0.00337 0.04433 0.00654 -0.06317 0.00690 37 13 H 1S -0.06586 -0.01864 -0.00378 0.02095 -0.00327 38 14 H 1S 0.00101 0.57158 -0.70793 0.33734 -0.14682 39 15 S 1S 0.00181 -0.00100 -0.00168 -0.00121 -0.00178 40 1PX -0.00108 0.00160 -0.00224 0.00154 0.02175 41 1PY 0.00632 0.00129 -0.00005 0.00016 0.00999 42 1PZ -0.00222 -0.00065 -0.00126 -0.00024 0.00495 43 1D 0 -0.00295 -0.00022 -0.00079 0.00028 0.00485 44 1D+1 0.00019 0.00064 -0.00007 0.00038 0.00363 45 1D-1 0.00063 0.00026 0.00020 -0.00019 0.00090 46 1D+2 0.00105 0.00032 -0.00072 -0.00030 0.00213 47 1D-2 -0.00027 0.00107 0.00251 0.00105 -0.00367 48 16 O 1S -0.00008 -0.00059 -0.00153 0.00005 -0.00202 49 1PX -0.00592 0.01179 0.01750 0.00959 -0.00148 50 1PY 0.00275 0.00320 0.00313 0.00243 -0.00055 51 1PZ -0.00468 0.00301 0.00372 0.00196 0.00621 52 17 O 1S -0.00087 -0.00006 -0.00004 0.00008 0.00103 53 1PX 0.00387 -0.00017 0.00109 -0.00058 -0.00774 54 1PY -0.00122 -0.00131 -0.00049 -0.00064 -0.00671 55 1PZ -0.00462 0.00018 0.00020 0.00077 0.00396 56 18 H 1S -0.04192 -0.00030 -0.00107 -0.00087 0.00256 57 19 H 1S -0.00310 -0.00083 -0.00799 0.00442 0.04347 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S -0.01354 0.85440 38 14 H 1S -0.01237 -0.01248 0.85082 39 15 S 1S -0.00052 0.00036 0.00206 1.83090 40 1PX -0.00653 -0.00735 0.00008 0.27536 1.04366 41 1PY 0.00042 -0.00484 -0.00036 -0.09195 -0.02054 42 1PZ 0.00149 0.00051 0.00011 0.20133 0.13802 43 1D 0 0.00088 0.00012 -0.00043 -0.04027 -0.00760 44 1D+1 -0.00198 -0.00190 0.00022 0.08212 0.07447 45 1D-1 -0.00018 -0.00145 -0.00015 -0.02726 -0.00395 46 1D+2 -0.00070 -0.00140 0.00085 0.02007 0.01467 47 1D-2 0.00066 0.00151 -0.00100 -0.01681 -0.06475 48 16 O 1S -0.00188 0.00114 0.00160 0.00017 -0.08906 49 1PX 0.00241 0.00193 -0.00945 0.06516 0.10848 50 1PY -0.00134 0.00044 -0.00001 -0.15040 0.31262 51 1PZ 0.00196 -0.00137 -0.00283 -0.07040 0.15037 52 17 O 1S 0.00042 0.00024 -0.00020 0.08299 0.00493 53 1PX 0.00215 0.00205 -0.00018 -0.10410 0.39032 54 1PY -0.00034 0.00216 0.00073 0.02302 -0.01867 55 1PZ 0.00092 0.00027 -0.00113 0.24472 -0.11111 56 18 H 1S 0.00384 -0.00038 0.00098 0.00016 -0.00840 57 19 H 1S 0.00441 0.00068 0.00064 -0.01019 -0.00056 41 42 43 44 45 41 1PY 0.76786 42 1PZ -0.05228 0.78728 43 1D 0 0.00871 -0.19062 0.08238 44 1D+1 -0.00596 0.03962 -0.00675 0.10890 45 1D-1 0.00061 0.00304 0.00658 -0.00580 0.10135 46 1D+2 -0.07188 0.00866 0.00486 0.00226 -0.02910 47 1D-2 -0.06996 -0.01397 -0.00542 -0.01999 -0.03986 48 16 O 1S 0.23195 0.08643 0.01796 -0.02477 0.06180 49 1PX 0.16178 0.01408 -0.04467 0.03097 0.02276 50 1PY -0.50589 -0.21269 -0.01923 0.10497 -0.20667 51 1PZ -0.37348 0.14715 0.16106 0.01753 -0.03738 52 17 O 1S 0.01686 -0.35344 0.07076 -0.00860 -0.00132 53 1PX -0.02107 -0.01252 -0.02391 -0.37667 0.00068 54 1PY 0.51848 0.08201 -0.02462 0.00526 -0.35520 55 1PZ 0.10652 -0.78888 0.26683 -0.06280 -0.00908 56 18 H 1S -0.00664 0.02276 0.02036 -0.00304 0.00560 57 19 H 1S -0.00587 0.06225 0.04203 -0.01997 -0.01712 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.01356 0.03924 48 16 O 1S -0.03640 -0.00086 1.86812 49 1PX -0.07244 0.07275 0.15681 1.47871 50 1PY 0.08576 0.13324 0.07011 0.21904 1.52043 51 1PZ 0.10802 0.03979 0.16256 -0.17514 -0.11323 52 17 O 1S -0.00080 -0.00074 0.02023 -0.00660 -0.02957 53 1PX 0.00607 0.05155 0.03593 -0.03776 -0.11418 54 1PY 0.06319 0.09235 -0.10269 -0.03079 0.16934 55 1PZ 0.00169 0.00821 0.03019 -0.03259 0.01489 56 18 H 1S 0.00578 -0.00325 0.01895 -0.01651 -0.02765 57 19 H 1S -0.00762 -0.00395 -0.00199 0.00415 0.00101 51 52 53 54 55 51 1PZ 1.70499 52 17 O 1S 0.04524 1.88527 53 1PX -0.07119 0.00972 1.77381 54 1PY 0.15751 0.01232 0.01687 1.70569 55 1PZ 0.12696 -0.27199 0.06594 -0.00185 1.32684 56 18 H 1S 0.08303 0.00848 -0.00164 0.01408 0.01569 57 19 H 1S -0.01693 0.02155 -0.01858 -0.01111 0.05570 56 57 56 18 H 1S 0.85289 57 19 H 1S -0.00912 0.80516 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09747 2 1PX 0.00000 0.82938 3 1PY 0.00000 0.00000 0.99121 4 1PZ 0.00000 0.00000 0.00000 1.10137 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10260 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97857 7 1PY 0.00000 0.98097 8 1PZ 0.00000 0.00000 1.03070 9 3 C 1S 0.00000 0.00000 0.00000 1.07825 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91971 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93783 12 1PZ 0.00000 0.96115 13 4 C 1S 0.00000 0.00000 1.13369 14 1PX 0.00000 0.00000 0.00000 1.11263 15 1PY 0.00000 0.00000 0.00000 0.00000 1.16921 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.19144 17 5 H 1S 0.00000 0.85236 18 6 H 1S 0.00000 0.00000 0.84478 19 7 C 1S 0.00000 0.00000 0.00000 1.10518 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97016 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.06470 22 1PZ 0.00000 1.00211 23 8 C 1S 0.00000 0.00000 1.10919 24 1PX 0.00000 0.00000 0.00000 0.98327 25 1PY 0.00000 0.00000 0.00000 0.00000 1.07184 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.03693 27 9 H 1S 0.00000 0.80712 28 10 C 1S 0.00000 0.00000 1.10460 29 1PX 0.00000 0.00000 0.00000 1.02899 30 1PY 0.00000 0.00000 0.00000 0.00000 1.00157 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 0.98389 32 11 C 1S 0.00000 1.10439 33 1PX 0.00000 0.00000 1.04547 34 1PY 0.00000 0.00000 0.00000 0.99290 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01526 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84793 37 13 H 1S 0.00000 0.85440 38 14 H 1S 0.00000 0.00000 0.85082 39 15 S 1S 0.00000 0.00000 0.00000 1.83090 40 1PX 0.00000 0.00000 0.00000 0.00000 1.04366 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76786 42 1PZ 0.00000 0.78728 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10890 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10135 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.00000 0.03924 48 16 O 1S 0.00000 0.00000 1.86812 49 1PX 0.00000 0.00000 0.00000 1.47871 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52043 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70499 52 17 O 1S 0.00000 1.88527 53 1PX 0.00000 0.00000 1.77381 54 1PY 0.00000 0.00000 0.00000 1.70569 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32684 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85289 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.09747 2 1PX 0.82938 3 1PY 0.99121 4 1PZ 1.10137 5 2 C 1S 1.10260 6 1PX 0.97857 7 1PY 0.98097 8 1PZ 1.03070 9 3 C 1S 1.07825 10 1PX 0.91971 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.13369 14 1PX 1.11263 15 1PY 1.16921 16 1PZ 1.19144 17 5 H 1S 0.85236 18 6 H 1S 0.84478 19 7 C 1S 1.10518 20 1PX 0.97016 21 1PY 1.06470 22 1PZ 1.00211 23 8 C 1S 1.10919 24 1PX 0.98327 25 1PY 1.07184 26 1PZ 1.03693 27 9 H 1S 0.80712 28 10 C 1S 1.10460 29 1PX 1.02899 30 1PY 1.00157 31 1PZ 0.98389 32 11 C 1S 1.10439 33 1PX 1.04547 34 1PY 0.99290 35 1PZ 1.01526 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.85082 39 15 S 1S 1.83090 40 1PX 1.04366 41 1PY 0.76786 42 1PZ 0.78728 43 1D 0 0.08238 44 1D+1 0.10890 45 1D-1 0.10135 46 1D+2 0.02250 47 1D-2 0.03924 48 16 O 1S 1.86812 49 1PX 1.47871 50 1PY 1.52043 51 1PZ 1.70499 52 17 O 1S 1.88527 53 1PX 1.77381 54 1PY 1.70569 55 1PZ 1.32684 56 18 H 1S 0.85289 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.019421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092840 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896939 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.606972 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852359 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.142146 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.807116 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.119039 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.158014 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847931 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784085 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572246 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691608 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852894 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805158 Mulliken charges: 1 1 C -0.019421 2 C -0.092840 3 C 0.103061 4 C -0.606972 5 H 0.147641 6 H 0.155221 7 C -0.142146 8 C -0.201232 9 H 0.192884 10 C -0.119039 11 C -0.158014 12 H 0.152069 13 H 0.145599 14 H 0.149182 15 S 1.215915 16 O -0.572246 17 O -0.691608 18 H 0.147106 19 H 0.194842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.282906 2 C -0.092840 3 C 0.103061 4 C -0.219246 7 C 0.005495 8 C -0.049163 10 C 0.026559 11 C -0.008832 15 S 1.215915 16 O -0.572246 17 O -0.691608 APT charges: 1 1 C 0.083901 2 C -0.109816 3 C 0.192383 4 C -0.813805 5 H 0.170481 6 H 0.131715 7 C -0.124418 8 C -0.242711 9 H 0.217864 10 C -0.133464 11 C -0.241840 12 H 0.178502 13 H 0.180703 14 H 0.188374 15 S 1.564291 16 O -0.781133 17 O -0.775178 18 H 0.113376 19 H 0.200787 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.328992 2 C -0.109816 3 C 0.192383 4 C -0.395153 7 C 0.046063 8 C -0.064210 10 C 0.047240 11 C -0.053466 15 S 1.564291 16 O -0.781133 17 O -0.775178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4420 Y= -0.9233 Z= 2.6673 Tot= 3.1696 N-N= 3.431236169539D+02 E-N=-6.145779627725D+02 KE=-3.440781045156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164581 -0.938745 2 O -1.103573 -1.088989 3 O -1.065826 -0.917303 4 O -1.003184 -0.996252 5 O -0.980800 -0.942773 6 O -0.920406 -0.884439 7 O -0.861086 -0.837750 8 O -0.810164 -0.726938 9 O -0.785178 -0.775391 10 O -0.706032 -0.673635 11 O -0.649440 -0.581836 12 O -0.616404 -0.549630 13 O -0.590198 -0.545471 14 O -0.587720 -0.554636 15 O -0.572372 -0.572019 16 O -0.545480 -0.494920 17 O -0.535335 -0.463287 18 O -0.526532 -0.505369 19 O -0.515145 -0.451757 20 O -0.487801 -0.437023 21 O -0.474605 -0.430534 22 O -0.468022 -0.415016 23 O -0.450893 -0.407722 24 O -0.445694 -0.378207 25 O -0.409658 -0.292038 26 O -0.396681 -0.290062 27 O -0.359019 -0.392923 28 O -0.348019 -0.387018 29 O -0.328888 -0.272222 30 V 0.004050 -0.286036 31 V 0.005494 -0.279941 32 V 0.010271 -0.112238 33 V 0.026760 -0.144406 34 V 0.049454 -0.127069 35 V 0.090079 -0.244025 36 V 0.111610 -0.130434 37 V 0.123297 -0.211538 38 V 0.137213 -0.203386 39 V 0.161655 -0.226177 40 V 0.170551 -0.208475 41 V 0.174435 -0.172425 42 V 0.178260 -0.223135 43 V 0.180082 -0.226230 44 V 0.185540 -0.201733 45 V 0.192966 -0.249405 46 V 0.200422 -0.249350 47 V 0.202214 -0.236990 48 V 0.206763 -0.196449 49 V 0.209260 -0.238098 50 V 0.210861 -0.180565 51 V 0.216942 -0.144690 52 V 0.220322 -0.229990 53 V 0.222541 -0.228573 54 V 0.226301 -0.190814 55 V 0.228742 -0.122976 56 V 0.233982 -0.106281 57 V 0.266750 -0.032243 Total kinetic energy from orbitals=-3.440781045156D+01 Exact polarizability: 119.839 0.598 102.526 1.176 -0.677 50.096 Approx polarizability: 87.921 -0.838 93.850 2.996 -0.608 44.297 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 --- -0.5023 -0.3430 -0.1069 0.4338 1.4295 1.5860 Low frequencies --- 27.9961 97.2698 141.3181 Diagonal vibrational polarizability: 183.3970969 48.8074848 58.7921620 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 -- 27.9957 97.2698 141.3181 Red. masses -- 4.1149 5.3608 2.9716 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6929 9.0652 11.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.19 -0.06 0.05 -0.01 -0.08 0.05 0.22 2 6 0.02 0.01 0.09 -0.05 0.04 0.08 -0.03 0.01 0.02 3 6 0.03 0.01 0.09 -0.01 0.03 -0.05 -0.03 0.01 0.03 4 6 0.02 0.06 0.21 -0.01 0.07 0.06 -0.01 -0.01 -0.11 5 1 0.03 -0.01 -0.03 -0.14 0.05 0.42 -0.01 -0.02 -0.18 6 1 0.01 -0.11 0.37 0.00 0.03 0.04 -0.10 -0.19 0.50 7 6 0.04 -0.01 -0.03 -0.09 0.03 0.24 -0.02 -0.01 -0.09 8 6 0.05 -0.01 -0.02 0.04 -0.01 -0.22 -0.04 0.02 0.11 9 1 0.01 -0.05 0.43 0.02 0.02 0.16 -0.03 0.06 -0.25 10 6 0.07 -0.03 -0.13 0.01 -0.02 -0.14 -0.04 0.00 0.07 11 6 0.06 -0.03 -0.14 -0.06 0.00 0.14 -0.02 -0.01 -0.09 12 1 0.06 -0.01 -0.02 0.09 -0.02 -0.41 -0.05 0.03 0.21 13 1 0.09 -0.04 -0.22 0.05 -0.05 -0.28 -0.05 0.01 0.15 14 1 0.07 -0.04 -0.22 -0.09 0.00 0.27 0.00 -0.02 -0.19 15 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 8 -0.25 -0.06 -0.08 0.14 -0.29 0.03 0.18 -0.11 -0.03 18 1 -0.09 0.24 0.26 -0.20 0.10 -0.02 -0.17 0.39 0.34 19 1 0.07 0.31 0.25 -0.07 0.17 0.08 0.04 -0.16 -0.14 4 5 6 A A A Frequencies -- 225.5054 254.8888 294.3974 Red. masses -- 3.1024 3.3812 7.3359 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3585 3.3098 19.5950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 2 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 3 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 4 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 5 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 6 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 7 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 8 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 9 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 10 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 11 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 12 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 13 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 14 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 15 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 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 18 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 19 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 7 8 9 A A A Frequencies -- 338.9866 393.0246 410.0945 Red. masses -- 5.8841 9.0026 2.4856 Frc consts -- 0.3984 0.8193 0.2463 IR Inten -- 20.3505 26.3041 12.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 2 6 -0.01 0.21 -0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 3 6 0.03 0.22 -0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 4 6 -0.10 0.00 -0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 5 1 -0.28 0.01 -0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 6 1 0.20 0.02 0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 7 6 -0.11 0.02 -0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 8 6 0.15 0.05 0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 9 1 -0.26 0.04 -0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 10 6 0.09 -0.14 0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 11 6 -0.02 -0.14 0.01 0.20 0.05 0.11 -0.03 0.00 0.03 12 1 0.32 0.06 0.03 0.10 -0.06 -0.09 0.09 -0.04 -0.55 13 1 0.16 -0.24 0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 14 1 -0.08 -0.26 0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 15 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 8 -0.02 0.16 0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 18 1 0.04 0.26 0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 19 1 -0.18 -0.19 -0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 10 11 12 A A A Frequencies -- 437.0521 454.8132 568.7256 Red. masses -- 6.2547 2.7002 6.2540 Frc consts -- 0.7039 0.3291 1.1918 IR Inten -- 21.7339 1.4292 1.5814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.03 -0.02 -0.06 0.01 0.00 -0.08 -0.16 0.02 2 6 -0.11 -0.05 -0.06 -0.04 0.00 0.12 -0.14 -0.01 0.03 3 6 0.14 -0.02 0.12 0.06 -0.02 -0.13 -0.18 0.00 -0.05 4 6 0.16 -0.11 0.05 0.03 -0.03 0.00 -0.10 0.21 -0.10 5 1 0.05 0.07 -0.12 0.00 0.06 0.23 0.06 0.26 -0.17 6 1 -0.16 -0.22 0.25 0.02 0.08 -0.07 -0.02 -0.15 0.03 7 6 -0.07 0.07 -0.06 -0.01 0.04 0.09 0.04 0.29 -0.06 8 6 0.08 0.10 0.03 0.06 -0.01 -0.08 0.03 -0.31 0.07 9 1 0.08 -0.04 -0.09 0.07 -0.10 0.16 -0.06 0.21 -0.12 10 6 0.11 0.14 -0.08 0.02 0.05 0.19 0.22 -0.02 0.00 11 6 -0.10 0.14 0.07 0.05 0.02 -0.19 0.25 0.03 0.08 12 1 -0.02 0.09 0.02 0.04 -0.02 -0.19 0.05 -0.28 0.11 13 1 0.17 0.06 -0.25 -0.04 0.08 0.57 0.09 0.17 -0.13 14 1 -0.15 0.09 0.24 0.10 -0.04 -0.56 0.14 -0.14 0.14 15 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 8 -0.09 0.07 0.04 -0.01 0.01 0.02 -0.03 0.00 0.03 18 1 -0.28 0.24 0.08 -0.14 -0.09 -0.07 -0.14 -0.18 -0.01 19 1 0.19 -0.27 0.01 -0.06 0.13 0.04 -0.16 0.22 -0.09 13 14 15 A A A Frequencies -- 613.9012 639.2024 663.2055 Red. masses -- 6.2139 3.4186 5.8280 Frc consts -- 1.3798 0.8230 1.5103 IR Inten -- 36.0466 26.1946 68.2601 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.24 -0.07 -0.06 0.12 0.04 0.08 -0.08 0.03 2 6 0.17 0.06 0.02 0.00 0.02 0.22 0.01 0.04 0.19 3 6 -0.14 0.03 0.09 0.03 -0.03 -0.19 0.08 0.00 -0.19 4 6 -0.08 0.08 -0.01 0.03 0.00 -0.10 0.01 -0.03 -0.02 5 1 0.07 -0.08 0.04 0.10 -0.07 -0.39 0.05 -0.09 -0.32 6 1 0.13 0.07 0.18 0.00 0.32 -0.19 0.46 -0.01 0.02 7 6 0.18 -0.07 0.07 0.05 -0.05 -0.07 0.02 -0.07 -0.05 8 6 -0.15 -0.04 -0.05 -0.03 0.01 0.08 0.02 0.10 0.06 9 1 -0.12 0.12 -0.07 0.06 -0.15 0.23 0.17 -0.10 0.20 10 6 -0.20 -0.12 0.01 -0.02 -0.01 -0.08 -0.02 0.00 -0.06 11 6 0.19 -0.10 0.02 0.01 0.00 0.08 -0.05 -0.02 0.05 12 1 -0.02 -0.05 -0.24 -0.09 0.04 0.36 -0.01 0.12 0.34 13 1 -0.28 0.02 -0.01 0.00 -0.01 -0.22 0.05 -0.09 -0.12 14 1 0.30 0.09 -0.10 0.01 0.06 0.20 -0.04 0.04 0.13 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 8 -0.05 0.02 0.02 -0.02 -0.01 0.00 0.00 0.01 0.05 18 1 0.03 0.48 0.05 -0.19 -0.14 -0.10 0.03 -0.23 -0.06 19 1 -0.05 0.07 -0.02 -0.11 0.34 0.00 -0.12 0.21 0.04 16 17 18 A A A Frequencies -- 746.9499 792.7573 828.0758 Red. masses -- 4.9300 1.2671 4.6014 Frc consts -- 1.6206 0.4692 1.8590 IR Inten -- 22.7588 47.8370 13.0733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 2 6 0.06 -0.08 -0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 3 6 0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 4 6 0.21 0.38 -0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 5 1 0.17 -0.15 -0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 6 1 -0.11 -0.15 0.07 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 7 6 0.06 -0.16 0.05 -0.03 0.02 0.04 0.06 0.12 0.02 8 6 0.03 0.05 0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 9 1 0.22 0.32 -0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 10 6 0.00 0.05 0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 11 6 -0.06 0.03 -0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 12 1 0.03 0.03 -0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 13 1 0.07 -0.02 -0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 14 1 0.03 0.13 -0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 15 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 8 -0.02 -0.01 0.06 0.00 0.00 0.01 0.01 0.00 -0.01 18 1 -0.02 0.06 0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 1 0.31 0.39 -0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 19 20 21 A A A Frequencies -- 854.8483 873.4668 897.4966 Red. masses -- 1.9684 2.7165 1.4065 Frc consts -- 0.8475 1.2211 0.6675 IR Inten -- 41.2703 16.6186 10.1522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 0.06 2 6 0.04 -0.03 0.02 -0.06 0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.02 -0.09 0.02 -0.09 -0.05 0.01 -0.01 -0.05 4 6 -0.10 0.10 0.15 0.22 0.03 0.11 0.02 0.02 0.05 5 1 0.16 -0.12 -0.26 -0.11 0.10 -0.32 -0.09 0.05 0.53 6 1 -0.05 -0.04 0.01 0.16 0.12 -0.01 0.11 0.19 -0.12 7 6 0.02 -0.10 0.05 -0.06 0.15 0.02 0.02 -0.01 -0.09 8 6 0.03 -0.01 -0.02 -0.06 -0.09 -0.04 -0.02 -0.01 0.09 9 1 -0.02 0.33 -0.40 0.43 0.16 -0.22 0.12 0.10 -0.11 10 6 0.06 0.04 0.02 -0.10 -0.03 -0.01 -0.02 0.01 0.06 11 6 -0.05 0.04 0.04 0.01 -0.02 0.04 0.00 0.00 -0.03 12 1 0.00 0.02 0.20 -0.19 -0.07 0.25 0.06 -0.06 -0.51 13 1 0.10 -0.01 -0.11 -0.16 0.07 -0.06 0.05 -0.02 -0.43 14 1 0.03 0.03 -0.31 0.03 -0.08 -0.26 -0.03 0.02 0.18 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 8 0.02 0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 18 1 -0.04 0.00 0.00 0.12 0.08 0.01 -0.04 -0.19 -0.05 19 1 -0.38 -0.47 0.03 0.22 -0.38 0.02 -0.12 -0.18 0.02 22 23 24 A A A Frequencies -- 943.8406 971.1552 984.4257 Red. masses -- 1.6090 1.7347 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2875 8.7289 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.11 -0.05 0.04 0.13 0.02 -0.01 -0.05 2 6 0.02 -0.01 -0.08 0.02 -0.01 -0.12 -0.01 0.00 0.06 3 6 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.01 0.29 0.08 -0.05 -0.43 -0.08 0.05 0.43 6 1 0.12 0.29 -0.22 0.10 0.33 -0.25 -0.03 -0.12 0.09 7 6 0.02 -0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 8 6 0.02 -0.01 -0.10 -0.01 0.01 0.09 -0.01 0.01 0.07 9 1 -0.15 -0.04 0.05 0.01 0.01 0.00 0.06 0.00 0.00 10 6 0.00 0.01 0.04 0.02 0.00 -0.10 0.02 -0.01 -0.13 11 6 -0.02 0.01 0.09 0.00 0.00 0.00 -0.02 0.01 0.15 12 1 -0.08 0.04 0.47 0.06 -0.04 -0.41 0.04 -0.02 -0.25 13 1 0.04 -0.01 -0.19 -0.08 0.05 0.47 -0.09 0.04 0.52 14 1 0.09 -0.03 -0.50 0.02 0.02 -0.01 0.09 -0.06 -0.58 15 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 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 -0.35 -0.08 -0.01 -0.38 -0.08 -0.01 0.14 0.03 19 1 0.17 0.10 -0.02 -0.04 -0.01 0.00 -0.06 -0.02 0.01 25 26 27 A A A Frequencies -- 1057.9610 1070.2062 1092.8334 Red. masses -- 2.3467 5.3097 1.7036 Frc consts -- 1.5475 3.5830 1.1987 IR Inten -- 95.5520 124.4350 39.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.06 0.08 -0.02 -0.01 -0.01 -0.01 2 6 -0.05 0.05 -0.03 0.12 -0.16 0.02 -0.04 0.05 0.00 3 6 -0.06 -0.07 0.09 0.11 0.17 0.03 -0.02 -0.04 -0.07 4 6 0.00 -0.01 -0.06 0.06 0.00 -0.03 -0.01 0.01 0.03 5 1 -0.15 -0.01 0.01 0.40 0.05 0.06 -0.13 -0.04 -0.03 6 1 0.06 0.01 0.01 -0.08 0.04 -0.03 0.07 -0.04 0.05 7 6 0.07 0.01 0.01 -0.17 0.00 -0.03 0.05 -0.02 0.01 8 6 0.08 0.04 -0.02 -0.17 -0.05 -0.03 0.04 0.00 0.03 9 1 0.58 -0.05 0.08 -0.17 -0.09 0.13 -0.59 -0.01 -0.02 10 6 -0.02 0.07 0.00 0.05 -0.18 0.02 -0.01 0.05 -0.01 11 6 -0.01 -0.08 0.01 0.04 0.19 -0.01 0.00 -0.05 0.00 12 1 -0.13 0.04 0.10 0.38 0.00 0.10 -0.16 -0.03 -0.10 13 1 0.12 -0.14 0.03 -0.27 0.29 -0.07 0.05 -0.03 0.00 14 1 0.07 0.09 0.00 -0.17 -0.25 0.00 0.07 0.11 0.00 15 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 8 0.01 0.01 -0.19 0.01 0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 -0.01 0.01 -0.06 -0.06 -0.06 -0.02 0.01 0.00 19 1 -0.66 0.13 0.05 -0.14 0.10 0.02 0.71 -0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5263 1151.4937 1155.3894 Red. masses -- 5.7744 1.2207 1.3542 Frc consts -- 4.2261 0.9536 1.0651 IR Inten -- 37.1421 4.8492 4.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.26 0.15 0.00 0.04 -0.03 0.02 -0.02 0.00 2 6 0.10 0.10 -0.04 -0.01 -0.06 -0.03 0.03 0.00 -0.01 3 6 -0.05 0.09 0.00 0.01 -0.04 0.01 0.02 0.00 0.01 4 6 0.09 -0.05 0.00 -0.04 0.01 0.00 0.00 0.01 -0.01 5 1 0.07 0.01 -0.03 0.28 0.07 0.01 -0.39 -0.09 -0.06 6 1 0.61 -0.10 0.18 0.58 0.00 0.17 0.16 -0.01 0.04 7 6 -0.01 0.00 0.01 0.01 0.05 0.00 -0.04 -0.05 0.00 8 6 -0.02 -0.11 0.01 0.00 0.04 0.00 -0.05 0.05 -0.01 9 1 0.03 -0.10 0.12 0.01 0.05 -0.07 -0.02 0.00 0.01 10 6 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.07 0.06 0.01 11 6 -0.09 0.05 -0.02 -0.01 0.00 0.00 0.08 -0.05 0.02 12 1 0.24 -0.07 0.05 -0.03 0.03 -0.02 -0.48 0.02 -0.08 13 1 -0.08 0.05 -0.02 0.18 -0.30 0.06 -0.17 0.40 -0.06 14 1 -0.07 0.07 -0.02 -0.08 -0.15 0.00 -0.16 -0.52 0.02 15 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 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 -0.10 0.00 -0.59 0.07 -0.14 -0.19 0.01 -0.04 19 1 -0.05 -0.05 0.01 0.04 0.06 0.00 -0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.4924 1204.4265 1235.0050 Red. masses -- 1.3675 1.1580 1.1518 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2003 39.4205 44.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 -0.02 0.01 -0.01 2 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 -0.01 0.03 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 -0.01 -0.01 4 6 0.03 -0.02 0.00 0.07 0.07 -0.04 -0.04 0.04 -0.02 5 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 0.28 0.01 0.04 6 1 0.29 -0.07 0.13 0.03 -0.01 0.02 -0.01 -0.05 0.07 7 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.05 -0.01 0.01 8 6 0.02 -0.06 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 9 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 0.27 -0.16 0.39 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 11 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 12 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 0.35 0.05 0.05 13 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 -0.14 0.21 -0.04 14 1 0.24 0.48 -0.01 0.07 0.15 0.00 -0.19 -0.39 0.00 15 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 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 0.04 -0.08 -0.03 19 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 0.24 -0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6868 1245.3118 1275.8046 Red. masses -- 1.1655 1.2203 1.4352 Frc consts -- 1.0604 1.1150 1.3764 IR Inten -- 19.1744 4.0756 45.5848 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 -0.01 0.00 2 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 0.07 0.04 0.00 3 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 -0.05 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.02 -0.01 0.01 0.10 -0.02 0.02 5 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 -0.20 0.01 -0.04 6 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 -0.41 0.01 -0.14 7 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 0.03 0.01 8 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.03 0.00 9 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 -0.35 0.03 -0.12 10 6 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.05 0.04 -0.01 11 6 0.01 0.03 0.00 -0.01 -0.04 0.00 -0.05 0.01 -0.01 12 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 0.32 0.00 0.05 13 1 0.24 -0.32 0.07 -0.22 0.28 -0.06 0.02 -0.06 0.01 14 1 0.04 0.08 0.00 -0.03 -0.06 0.00 -0.22 -0.35 0.00 15 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 -0.48 0.03 -0.10 19 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 -0.24 0.11 0.05 37 38 39 A A A Frequencies -- 1282.1139 1304.2791 1347.7699 Red. masses -- 2.0791 1.3122 4.2153 Frc consts -- 2.0136 1.3152 4.5114 IR Inten -- 33.0557 16.4750 1.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 2 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 3 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 4 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 5 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 6 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 7 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 8 6 -0.01 -0.06 0.00 -0.05 0.00 -0.01 0.14 -0.11 0.03 9 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 10 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 11 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 12 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 13 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 14 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 15 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 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 19 1 -0.01 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8574 1535.3783 1645.0645 Red. masses -- 4.6878 4.9087 10.4046 Frc consts -- 6.0324 6.8178 16.5899 IR Inten -- 18.4783 35.5488 0.9072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 2 6 0.26 -0.05 0.05 0.17 0.19 0.01 -0.11 -0.32 0.01 3 6 -0.24 -0.11 -0.03 0.23 -0.16 0.05 0.17 0.44 -0.01 4 6 0.08 0.00 0.01 -0.07 0.05 -0.02 0.00 -0.03 0.00 5 1 0.09 0.15 0.00 0.48 0.09 0.07 -0.18 0.07 -0.03 6 1 0.07 -0.02 0.05 -0.11 -0.05 0.02 0.12 0.04 -0.03 7 6 -0.06 0.17 -0.03 -0.20 0.04 -0.04 0.34 0.19 0.04 8 6 0.01 0.18 -0.02 -0.20 -0.08 -0.03 -0.26 -0.13 -0.03 9 1 -0.12 0.00 0.00 -0.09 0.02 -0.03 0.20 0.00 0.04 10 6 0.20 -0.12 0.04 0.00 0.23 -0.02 0.08 0.19 0.00 11 6 -0.17 -0.17 -0.01 0.04 -0.22 0.03 -0.26 -0.40 -0.01 12 1 -0.05 0.14 -0.02 0.49 -0.01 0.08 0.03 -0.04 0.01 13 1 -0.22 0.47 -0.08 0.21 -0.14 0.05 0.07 0.06 0.01 14 1 0.17 0.52 -0.02 0.18 0.15 0.02 0.02 0.14 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 -0.04 -0.01 -0.08 -0.06 -0.04 0.08 0.05 0.06 19 1 -0.03 -0.04 0.00 -0.07 0.03 0.01 0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6386 2648.0569 2663.5255 Red. masses -- 10.6705 1.0840 1.0861 Frc consts -- 17.0671 4.4786 4.5397 IR Inten -- 16.7646 51.2364 102.2746 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 2 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 5 1 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.15 0.03 0.01 0.09 -0.45 -0.33 0.00 0.00 0.00 7 6 -0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.00 0.05 0.00 0.00 0.00 -0.04 0.62 0.27 10 6 -0.33 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.01 0.02 0.17 0.34 -0.73 0.00 0.00 0.01 19 1 0.06 -0.02 -0.03 0.00 0.00 0.01 0.06 -0.16 0.71 46 47 48 A A A Frequencies -- 2711.6602 2732.1104 2747.7623 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6008 102.8424 26.0810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 0.00 0.00 5 1 0.00 -0.05 0.01 0.00 0.01 0.00 -0.05 0.61 -0.07 6 1 -0.15 0.62 0.51 0.01 -0.03 -0.02 0.00 0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 9 1 0.00 0.03 0.02 -0.03 0.64 0.33 0.00 0.04 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 12 1 0.00 0.00 0.00 0.01 -0.11 0.01 -0.02 0.35 -0.04 13 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 0.09 15 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 0.20 -0.52 -0.01 -0.01 0.02 0.00 0.01 -0.02 19 1 0.00 0.00 -0.03 -0.05 0.11 -0.67 0.00 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.4913 2757.7661 2767.2957 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7762 4.8018 4.8692 IR Inten -- 46.2809 206.0132 130.5728 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 6 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 7 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 8 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 10 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 12 1 0.03 -0.43 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 13 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 14 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 19 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.901662448.910762931.54570 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02609 Z -0.00657 0.02608 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14875 0.73696 0.61563 Zero-point vibrational energy 355783.2 (Joules/Mol) 85.03422 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.28 139.95 203.32 324.45 366.73 (Kelvin) 423.57 487.73 565.47 590.03 628.82 654.37 818.27 883.27 919.67 954.20 1074.69 1140.60 1191.41 1229.93 1256.72 1291.30 1357.97 1397.27 1416.37 1522.17 1539.79 1572.34 1603.55 1656.74 1662.35 1672.57 1732.90 1776.89 1787.95 1791.72 1835.60 1844.67 1876.56 1939.14 2126.30 2209.06 2366.88 2370.58 3809.96 3832.21 3901.47 3930.89 3953.41 3960.22 3967.81 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= 0.099710 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067002 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.331 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 25.887 Vibration 1 0.593 1.984 5.967 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137025D-45 -45.863200 -105.603922 Total V=0 0.293253D+17 16.467243 37.917228 Vib (Bot) 0.182092D-59 -59.739710 -137.555766 Vib (Bot) 1 0.739640D+01 0.869020 2.000993 Vib (Bot) 2 0.211098D+01 0.324484 0.747152 Vib (Bot) 3 0.143834D+01 0.157861 0.363488 Vib (Bot) 4 0.875112D+00 -0.057937 -0.133404 Vib (Bot) 5 0.763925D+00 -0.116949 -0.269285 Vib (Bot) 6 0.648009D+00 -0.188419 -0.433851 Vib (Bot) 7 0.548116D+00 -0.261128 -0.601269 Vib (Bot) 8 0.455803D+00 -0.341223 -0.785695 Vib (Bot) 9 0.431388D+00 -0.365132 -0.840748 Vib (Bot) 10 0.396465D+00 -0.401795 -0.925167 Vib (Bot) 11 0.375573D+00 -0.425305 -0.979302 Vib (Bot) 12 0.270955D+00 -0.567103 -1.305802 Vib (Bot) 13 0.239747D+00 -0.620246 -1.428170 Vib (V=0) 0.389703D+03 2.590733 5.965384 Vib (V=0) 1 0.791328D+01 0.898357 2.068542 Vib (V=0) 2 0.266939D+01 0.426411 0.981849 Vib (V=0) 3 0.202277D+01 0.305946 0.704466 Vib (V=0) 4 0.150788D+01 0.178367 0.410704 Vib (V=0) 5 0.141301D+01 0.150144 0.345720 Vib (V=0) 6 0.131848D+01 0.120075 0.276482 Vib (V=0) 7 0.124191D+01 0.094090 0.216651 Vib (V=0) 8 0.117658D+01 0.070620 0.162609 Vib (V=0) 9 0.116038D+01 0.064598 0.148743 Vib (V=0) 10 0.113811D+01 0.056184 0.129369 Vib (V=0) 11 0.112534D+01 0.051285 0.118089 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105451D+01 0.023050 0.053074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879013D+06 5.943995 13.686555 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012605 -0.000012014 0.000019782 2 6 0.000023928 -0.000001103 0.000004260 3 6 -0.000012731 0.000011166 -0.000005886 4 6 0.000008959 -0.000004793 -0.000000367 5 1 0.000002333 0.000001574 0.000001185 6 1 -0.000000103 0.000006136 -0.000003916 7 6 -0.000019019 -0.000009317 -0.000005651 8 6 -0.000017612 -0.000003931 -0.000006237 9 1 -0.000000024 0.000005762 0.000000447 10 6 0.000014259 -0.000020596 0.000012024 11 6 0.000009493 0.000028170 -0.000004914 12 1 0.000002472 -0.000000246 0.000001252 13 1 -0.000001205 0.000001301 -0.000000961 14 1 -0.000001256 -0.000001591 0.000000824 15 16 0.000007558 -0.000010540 -0.000041701 16 8 -0.000004141 -0.000002959 -0.000003498 17 8 -0.000003469 0.000007226 0.000041949 18 1 0.000002372 0.000003970 -0.000010217 19 1 0.000000792 0.000001784 0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041949 RMS 0.000012031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042548 RMS 0.000005782 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07471 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24242 0.24999 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35813 0.37867 0.40881 Eigenvalues --- 0.48194 0.49701 0.52474 0.53134 0.53989 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 75.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017930 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 -0.00001 0.00000 -0.00005 -0.00005 2.84451 R2 2.09961 0.00000 0.00000 0.00001 0.00001 2.09963 R3 2.69693 0.00000 0.00000 -0.00002 -0.00002 2.69690 R4 2.10118 0.00001 0.00000 0.00006 0.00006 2.10124 R5 2.65464 -0.00001 0.00000 -0.00006 -0.00006 2.65458 R6 2.65762 0.00001 0.00000 0.00007 0.00007 2.65769 R7 2.81649 0.00001 0.00000 0.00003 0.00003 2.81652 R8 2.66242 0.00001 0.00000 0.00006 0.00006 2.66248 R9 2.09412 -0.00001 0.00000 -0.00002 -0.00002 2.09409 R10 3.44489 0.00000 0.00000 0.00001 0.00001 3.44490 R11 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.63339 -0.00001 0.00000 -0.00007 -0.00007 2.63332 R14 2.63296 -0.00001 0.00000 -0.00007 -0.00007 2.63290 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.64556 0.00002 0.00000 0.00008 0.00008 2.64565 R17 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R18 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R19 3.18848 0.00000 0.00000 -0.00001 -0.00001 3.18848 R20 2.76663 -0.00004 0.00000 -0.00010 -0.00010 2.76654 A1 1.95177 0.00000 0.00000 0.00006 0.00006 1.95183 A2 2.00159 0.00000 0.00000 -0.00002 -0.00002 2.00157 A3 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A4 1.78353 0.00000 0.00000 0.00004 0.00004 1.78357 A5 1.90906 0.00000 0.00000 -0.00009 -0.00009 1.90897 A6 1.88233 0.00000 0.00000 0.00001 0.00001 1.88234 A7 2.16003 0.00001 0.00000 0.00003 0.00003 2.16006 A8 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A9 2.08627 0.00000 0.00000 -0.00002 -0.00002 2.08626 A10 2.14549 -0.00001 0.00000 0.00000 0.00000 2.14548 A11 2.08042 0.00000 0.00000 0.00003 0.00003 2.08045 A12 2.05710 0.00000 0.00000 -0.00002 -0.00002 2.05707 A13 1.93646 0.00000 0.00000 -0.00001 -0.00001 1.93645 A14 1.98417 0.00000 0.00000 0.00008 0.00008 1.98425 A15 1.91351 0.00000 0.00000 -0.00003 -0.00003 1.91348 A16 1.89561 0.00000 0.00000 -0.00002 -0.00002 1.89559 A17 1.85349 0.00000 0.00000 0.00002 0.00002 1.85352 A18 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A19 2.08857 0.00000 0.00000 -0.00005 -0.00005 2.08852 A20 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A21 2.08579 0.00000 0.00000 0.00005 0.00005 2.08584 A22 2.10869 0.00000 0.00000 -0.00002 -0.00002 2.10868 A23 2.08778 0.00000 0.00000 -0.00004 -0.00004 2.08774 A24 2.08671 0.00000 0.00000 0.00006 0.00006 2.08676 A25 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A26 2.09564 0.00000 0.00000 0.00005 0.00005 2.09569 A27 2.09484 0.00000 0.00000 -0.00005 -0.00005 2.09479 A28 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A29 2.09727 0.00000 0.00000 0.00005 0.00005 2.09731 A30 2.09647 0.00000 0.00000 -0.00005 -0.00005 2.09642 A31 1.69656 -0.00001 0.00000 0.00003 0.00003 1.69659 A32 1.87765 0.00000 0.00000 0.00002 0.00002 1.87767 A33 1.91633 0.00000 0.00000 0.00006 0.00006 1.91639 A34 2.05597 0.00001 0.00000 0.00005 0.00005 2.05603 D1 -2.25482 0.00000 0.00000 -0.00025 -0.00025 -2.25507 D2 0.91585 0.00000 0.00000 -0.00028 -0.00028 0.91557 D3 -0.23466 0.00000 0.00000 -0.00017 -0.00017 -0.23483 D4 2.93601 0.00000 0.00000 -0.00020 -0.00020 2.93581 D5 1.89719 0.00000 0.00000 -0.00018 -0.00018 1.89702 D6 -1.21532 0.00000 0.00000 -0.00020 -0.00020 -1.21553 D7 0.84748 0.00000 0.00000 0.00009 0.00009 0.84757 D8 2.96269 0.00000 0.00000 0.00018 0.00018 2.96287 D9 -1.30938 0.00000 0.00000 0.00010 0.00010 -1.30928 D10 0.04900 0.00000 0.00000 0.00002 0.00002 0.04902 D11 -3.11341 0.00000 0.00000 0.00000 0.00000 -3.11340 D12 -3.12245 0.00000 0.00000 0.00005 0.00005 -3.12240 D13 -0.00167 0.00000 0.00000 0.00003 0.00003 -0.00164 D14 -0.02221 0.00000 0.00000 -0.00001 -0.00001 -0.02222 D15 3.11711 0.00000 0.00000 0.00003 0.00003 3.11714 D16 -3.13602 0.00000 0.00000 -0.00004 -0.00004 -3.13606 D17 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D18 -2.54738 0.00000 0.00000 0.00019 0.00019 -2.54719 D19 -0.40483 0.00000 0.00000 0.00021 0.00021 -0.40462 D20 1.69404 0.00000 0.00000 0.00019 0.00019 1.69423 D21 0.61476 0.00000 0.00000 0.00020 0.00020 0.61497 D22 2.75731 0.00000 0.00000 0.00022 0.00022 2.75754 D23 -1.42700 0.00000 0.00000 0.00020 0.00020 -1.42680 D24 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00014 D25 3.13869 0.00000 0.00000 -0.00001 -0.00001 3.13867 D26 3.12200 0.00000 0.00000 -0.00005 -0.00005 3.12195 D27 -0.02267 0.00000 0.00000 -0.00003 -0.00003 -0.02270 D28 0.79674 0.00000 0.00000 -0.00027 -0.00027 0.79647 D29 -1.18359 0.00000 0.00000 -0.00036 -0.00036 -1.18395 D30 2.96158 0.00000 0.00000 -0.00025 -0.00025 2.96132 D31 0.98125 0.00000 0.00000 -0.00033 -0.00033 0.98091 D32 -1.32368 0.00000 0.00000 -0.00026 -0.00026 -1.32395 D33 2.97917 0.00000 0.00000 -0.00035 -0.00035 2.97883 D34 -0.00337 0.00000 0.00000 -0.00003 -0.00003 -0.00340 D35 3.14089 0.00000 0.00000 -0.00004 -0.00004 3.14086 D36 3.13595 0.00000 0.00000 0.00000 0.00000 3.13596 D37 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D38 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D39 3.13922 0.00000 0.00000 0.00001 0.00001 3.13924 D40 -3.13876 0.00000 0.00000 -0.00002 -0.00002 -3.13877 D41 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D42 0.00183 0.00000 0.00000 0.00003 0.00003 0.00185 D43 3.14075 0.00000 0.00000 0.00003 0.00003 3.14078 D44 -3.13764 0.00000 0.00000 0.00002 0.00002 -3.13762 D45 0.00128 0.00000 0.00000 0.00003 0.00003 0.00131 D46 -1.06467 0.00000 0.00000 0.00013 0.00013 -1.06454 D47 0.88417 0.00000 0.00000 0.00019 0.00019 0.88435 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.256958D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5053 -DE/DX = 0.0 ! ! R2 R(1,6) 1.1111 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4272 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1119 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4048 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4064 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4904 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1082 -DE/DX = 0.0 ! ! R10 R(4,15) 1.823 -DE/DX = 0.0 ! ! R11 R(4,19) 1.1096 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0898 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3935 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3933 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0888 -DE/DX = 0.0 ! ! R16 R(10,11) 1.4 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0888 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0883 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.828 -DE/DX = 0.0 ! ! A2 A(2,1,16) 114.6827 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.5095 -DE/DX = 0.0 ! ! A4 A(6,1,16) 102.1887 -DE/DX = 0.0 ! ! A5 A(6,1,18) 109.3812 -DE/DX = 0.0 ! ! A6 A(16,1,18) 107.8494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.7608 -DE/DX = 0.0 ! ! A8 A(1,2,7) 116.6839 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5346 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.9273 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.1994 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.863 -DE/DX = 0.0 ! ! A13 A(3,4,9) 110.951 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.6844 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.636 -DE/DX = 0.0 ! ! A16 A(9,4,15) 108.6106 -DE/DX = 0.0 ! ! A17 A(9,4,19) 106.1974 -DE/DX = 0.0 ! ! A18 A(15,4,19) 107.4342 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.6662 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.8269 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.5067 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.8191 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.6212 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.5595 -DE/DX = 0.0 ! ! A25 A(8,10,11) 119.9034 -DE/DX = 0.0 ! ! A26 A(8,10,13) 120.0712 -DE/DX = 0.0 ! ! A27 A(11,10,13) 120.0253 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.7163 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.1645 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.119 -DE/DX = 0.0 ! ! A31 A(4,15,16) 97.206 -DE/DX = 0.0 ! ! A32 A(4,15,17) 107.5814 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7973 -DE/DX = 0.0 ! ! A34 A(1,16,15) 117.7987 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -129.1915 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 52.4744 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -13.4451 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) 168.2208 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 108.7013 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -69.6328 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) 48.557 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 169.7497 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) -75.0219 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 2.8076 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -178.3851 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -178.9032 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) -0.0959 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -1.2727 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 178.5973 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.6809 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.1891 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -145.9543 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -23.1952 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 97.0614 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 35.2234 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 157.9825 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -81.761 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) 0.01 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.8335 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 178.8776 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -1.2989 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 45.6499 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) -67.8147 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 169.6858 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) 56.2212 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -75.8415 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 170.694 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.1933 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.9599 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.6769 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.1699 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) -0.0139 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) 179.8642 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) -179.8376 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) 0.0405 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.1047 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) 179.9516 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.7735 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.0735 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) -61.0014 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) 50.659 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8O2S1|AF2115|11-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.328071704,0.9975451381,-0.4331520296|C,-1 .3875139513,-0.0713189237,-0.4021221856|C,-1.1783861584,-1.3631954241, 0.1084791758|C,0.1067435134,-1.7900502831,0.7310540682|H,-2.8002749246 ,1.2620737624,-1.3555046496|H,-0.6905920384,1.951422991,0.0063575374|C ,-2.6373468165,0.2620695518,-0.9540268688|C,-2.2291995349,-2.300370211 5,0.0587032747|H,0.314971918,-2.8574149752,0.5180059672|C,-3.464357145 4,-1.959506764,-0.4885586375|C,-3.6710060162,-0.671549924,-0.996875580 2|H,-2.0737635178,-3.3044916596,0.4500295079|H,-4.2673118278,-2.694064 4683,-0.5228299587|H,-4.6340964045,-0.4017864784,-1.425824765|S,1.5422 370564,-0.7999568745,0.199777389|O,0.8238604786,0.7181396186,0.3616727 429|O,1.7786695433,-1.0882123903,-1.2159983602|H,0.0129685212,1.177861 5535,-1.4759810755|H,0.033267739,-1.7033513287,1.8347888075||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=6.960e-010|RMSF=1.203e-00 5|ZeroPoint=0.1355107|Thermal=0.1450107|Dipole=-0.6826761,-0.1666155,1 .0301805|DipoleDeriv=0.5057582,0.0334332,0.2080345,0.1011079,-0.276648 7,-0.0770068,0.3830733,-0.1397126,0.022592,-0.1988442,0.048223,-0.0826 777,0.2357612,-0.0035655,0.0574709,-0.1503164,-0.0000351,-0.1270385,0. 4322923,-0.108276,0.0939159,-0.3364984,-0.0462609,-0.0221778,0.2780874 ,0.042102,0.1911169,-0.9417271,-0.1507847,0.0924713,0.126216,-0.660200 4,0.1212506,-0.0442655,0.0479531,-0.8394864,0.0978897,-0.0476238,-0.00 2703,-0.0565798,0.2491367,-0.051132,0.0044973,-0.0531673,0.1644174,0.0 295863,0.0309141,-0.0413349,-0.0101511,0.236874,0.0364939,-0.0801813,0 .1018669,0.1286851,-0.0299086,0.0413855,0.0283261,0.014209,-0.201541,0 .02377,0.029064,0.0303101,-0.1418052,-0.2448069,0.1050908,-0.0252412,0 .0000068,-0.2476923,0.0120689,-0.0151287,0.0487692,-0.2356342,0.152156 6,-0.0407956,0.0083536,-0.0027555,0.3023471,-0.045187,0.0451923,0.0236 46,0.1990893,-0.2069689,-0.1179838,0.0158081,-0.0224793,-0.0850343,-0. 0132997,-0.0273794,-0.0535763,-0.1083879,-0.3147125,0.0029868,-0.03954 85,-0.0556748,-0.2214102,-0.0050199,-0.0235446,0.0137333,-0.1893979,0. 0938554,-0.0215713,-0.0145737,-0.0031648,0.2725587,-0.0485562,-0.01807 81,-0.0463532,0.1690906,0.2194467,0.104032,-0.014079,0.1216237,0.18740 91,0.0237527,-0.0138254,0.0240463,0.1352544,0.2873309,-0.049877,0.0567 55,-0.0649771,0.1012945,-0.0021904,0.0699484,0.0012238,0.1764965,1.830 5666,-0.1274578,0.0061406,-0.1836598,1.5208217,0.0909746,-0.9222782,0. 2161168,1.3414856,-0.9912236,0.3476107,-0.0596376,0.0594027,-0.7812277 ,-0.0445741,-0.1679953,0.0795621,-0.570949,-0.8872263,-0.0402963,-0.17 31389,0.1367742,-0.6348151,-0.0503151,0.7503556,-0.2033954,-0.8034933, 0.0428123,0.0064293,-0.0445973,0.0061788,0.1241264,-0.0132396,-0.07187 61,-0.0783331,0.1731891,0.1237052,-0.0154964,-0.0122919,-0.0653807,0.1 638544,0.0069589,-0.0252711,-0.0547119,0.3148015|Polar=117.6380398,5.0 16924,99.6150756,10.6000217,-12.2896612,55.2075183|HyperPolar=-82.9161 648,38.8372466,73.179154,-99.8397451,-70.3049569,3.630084,3.9063853,-5 4.2398218,32.6090783,87.1296622|PG=C01 [X(C8H8O2S1)]|NImag=0||0.451916 27,0.02044429,0.44882200,0.02619392,0.00017999,0.40337925,-0.12936304, -0.08033464,0.00706713,0.60955691,-0.08614119,-0.14727948,0.00246885,0 .05743820,0.63196487,0.00898966,0.00616114,-0.05906417,0.13458491,-0.1 4610870,0.25807270,0.00525593,-0.01919983,0.00785259,-0.09163144,0.081 57559,-0.03813700,0.61636710,-0.01247139,-0.03632423,0.00925643,-0.030 70284,-0.26955280,0.05910204,0.02817993,0.61470502,0.00464893,0.007849 58,0.00403733,0.00061752,0.09849495,-0.09743644,0.15439891,-0.14542581 ,0.26956228,-0.00397671,-0.00326968,-0.00373640,-0.01308322,0.01632628 ,-0.01106460,-0.19613180,0.04836064,-0.06657880,0.42480097,-0.00295050 ,-0.00014226,-0.00093657,0.02582275,-0.01555737,0.01692084,0.05209469, -0.07144170,0.02099119,-0.04630566,0.39256958,-0.00069586,0.00102123,- 0.00255037,-0.01453952,0.01342594,-0.00516743,-0.06841377,0.01991313,- 0.09182893,0.04980437,-0.00051852,0.39215160,-0.00267400,0.00067475,-0 .00074944,-0.01249562,0.02599969,-0.01528853,-0.00195093,-0.00059958,- 0.00234323,-0.00029224,0.00052759,-0.00002680,0.05815437,0.00076210,0. 00011683,-0.00024571,0.01302333,-0.01130664,0.01040294,0.00042269,0.00 018433,0.00196883,-0.00042868,-0.00010212,-0.00023780,-0.02654424,0.23 469436,-0.00058764,-0.00031782,-0.00150074,-0.01102941,0.01501307,-0.0 0318629,-0.00265638,0.00151065,0.00381397,0.00021545,0.00003307,-0.000 40881,0.02138895,-0.08196898,0.05900939,-0.04687729,0.04556711,0.02285 144,0.00339870,-0.01733442,-0.00509217,-0.00157421,-0.00059522,-0.0004 9605,0.00107578,-0.00029994,0.00003368,-0.00038333,-0.00021612,-0.0003 9373,0.07422856,0.04652760,-0.15787843,-0.06038809,-0.00693529,-0.0329 5824,-0.01000938,-0.00091618,-0.00030888,-0.00033242,-0.00007537,0.000 54569,-0.00033179,-0.00024678,0.00021635,-0.00032482,-0.06321303,0.206 84727,0.02488283,-0.06460961,-0.06252913,-0.00158743,-0.00351286,0.003 33474,0.00014549,0.00004196,-0.00009051,0.00107393,-0.00030098,-0.0001 4983,-0.00045193,-0.00006131,0.00002626,-0.02133468,0.07141951,0.06843 374,-0.04248468,-0.01296356,-0.01106179,-0.25033423,-0.00979278,-0.062 09729,0.02184487,0.13419208,-0.03939412,0.00161649,-0.00153315,-0.0005 8836,-0.03879635,0.02615848,-0.00782550,-0.00128361,-0.00057352,-0.000 59230,0.60604529,-0.01758205,0.00323058,-0.00497145,0.10055549,-0.1022 8992,0.04823700,0.03749181,0.00594464,0.01274664,0.00077116,-0.0019291 9,0.00241094,0.02637957,-0.19016685,0.06027413,-0.00126665,-0.00070579 ,-0.00025582,0.07476680,0.57402225,-0.01024336,-0.00386814,0.00300239, -0.09911343,0.00936608,-0.10237138,-0.00632002,0.04675015,-0.01348373, -0.00201762,0.00226247,0.00433088,-0.00801252,0.06021507,-0.06537876,- 0.00030523,-0.00038349,-0.00011654,0.13620142,-0.12221782,0.23063983,- 0.00067225,0.00069589,-0.00285745,0.06818271,-0.09830343,0.05538446,-0 .19648572,-0.04775743,-0.02895350,-0.04654549,-0.01428509,-0.01461470, 0.00018908,-0.00009098,0.00011125,-0.00014001,-0.00035389,0.00020917,- 0.10301776,-0.02643000,-0.02653084,0.61336681,0.00084408,-0.00095734,0 .00253068,-0.00394842,-0.06946715,0.02407192,-0.15970405,-0.18385335,- 0.01561711,-0.00634800,0.00663044,-0.00289299,0.00001102,0.00061286,-0 .00016515,-0.00020152,-0.00015428,0.00012455,-0.02443388,-0.01482268,- 0.00476225,0.03791387,0.55614050,-0.00218725,0.00256875,0.00382575,0.0 2288899,-0.00903495,0.01585702,0.00873278,0.02300062,-0.06955176,-0.01 769067,-0.00546634,0.00241134,0.00003147,-0.00025796,0.00019846,0.0006 7266,0.00049020,-0.00003652,-0.02633958,-0.00494696,-0.01063407,0.1527 8947,-0.12687957,0.23601147,-0.00010525,0.00051269,0.00035588,-0.00196 595,0.00052622,-0.00093115,-0.01300359,0.02778460,-0.00137582,-0.03895 304,0.02881988,0.00613926,-0.00007695,0.00007118,-0.00002688,-0.000139 46,0.00002171,-0.00011339,0.00010671,0.00011624,-0.00055341,-0.0027313 4,0.00048780,-0.00065841,0.05661559,0.00011178,0.00030358,0.00021326,0 .00006144,0.00012929,-0.00011950,0.01874642,-0.01620273,0.00401164,0.0 3372694,-0.20004809,-0.03483004,0.00001010,-0.00002067,0.00000193,-0.0 0004102,-0.00005978,-0.00008581,0.00009970,-0.00004259,0.00016132,0.00 021687,-0.00005054,-0.00018850,-0.04136233,0.24688187,0.00025302,-0.00 033320,0.00020931,-0.00098707,-0.00007211,-0.00024582,-0.00641820,0.01 049371,0.00404302,0.00670264,-0.03456890,-0.04005657,-0.00004803,0.000 03255,-0.00000487,0.00001101,0.00001576,0.00002949,-0.00018488,0.00012 066,-0.00038140,-0.00043317,0.00028890,-0.00011005,-0.00487772,0.03761 349,0.04148950,0.00103194,-0.00018091,0.00053330,-0.04627836,0.0424632 3,-0.02969291,-0.07932527,-0.08268708,-0.00141731,-0.00029797,-0.00182 498,-0.00088527,-0.00139913,-0.00232760,-0.00166746,0.00001093,0.00028 834,-0.00011839,0.06922495,-0.00343767,0.02359080,-0.27998879,0.106918 67,-0.11202169,0.00030028,-0.00017053,0.00013367,0.59037178,-0.0005221 2,-0.00035630,0.00017301,0.04501552,-0.05607002,0.03364988,0.01535669, 0.08085519,-0.02033955,-0.00360468,-0.00097345,0.00088420,-0.00200647, -0.00065709,0.00143064,-0.00014880,-0.00003546,0.00007168,-0.10209068, -0.07382255,-0.00877482,-0.01209955,-0.10681065,0.01040027,-0.00006222 ,-0.00011630,-0.00016538,0.02590825,0.58681308,0.00044988,0.00008489,0 .00014333,-0.03032587,0.03299704,-0.02477585,-0.03479357,-0.05491479,0 .01103051,-0.00062954,0.00133727,0.00441649,-0.00176613,0.00133622,0.0 0448770,0.00006021,0.00010494,-0.00006660,0.05666474,0.02588240,0.0175 6572,-0.07131777,0.05194366,-0.10671419,-0.00007087,0.00021653,-0.0000 9129,0.14837764,-0.14141689,0.24127909,-0.00037578,0.00129691,-0.00246 886,-0.07904681,0.01209209,-0.03340134,-0.01951428,-0.03521364,0.00626 605,-0.00033511,0.00067406,-0.00070907,-0.00014057,-0.01038480,0.00143 780,0.00005332,0.00001545,0.00012573,-0.22440673,-0.18045572,0.0057375 9,0.02261793,0.03920889,-0.00762696,0.00000451,-0.00021145,0.00018204, -0.09756203,0.08745307,-0.04102780,0.57836007,0.00215010,0.00111390,0. 00187983,-0.08525648,0.07864533,-0.05479346,-0.03664152,-0.10014523,0. 01989977,0.00077410,0.00084136,0.00007631,-0.02320789,-0.03293936,0.00 513893,0.00029205,0.00026569,-0.00019053,-0.06184056,-0.19800625,0.024 76288,0.13758340,0.00358361,0.04872174,0.00003808,-0.00006138,0.000132 39,-0.03314114,-0.27938479,0.06086161,0.06377246,0.60576851,-0.0026354 0,0.00157670,0.00335061,-0.00052847,-0.02073263,0.01233339,0.00680855, 0.02064817,-0.00786433,-0.00043739,-0.00006871,-0.00005528,0.00588924, 0.00965501,0.00459447,0.00007434,0.00041359,-0.00011989,-0.03481842,-0 .01711630,-0.07058011,-0.04107006,0.01477294,-0.01274162,0.00000202,-0 .00003508,-0.00000260,-0.00006672,0.10288759,-0.10021324,0.13123281,-0 .13581369,0.23216921,0.00022896,-0.00028795,0.00036031,-0.00139746,-0. 00167475,-0.00169352,-0.00016785,-0.02379915,0.00579680,-0.00138344,-0 .00030580,0.00012940,-0.00008311,0.00011250,0.00022129,-0.00006478,-0. 00001920,-0.00000668,0.00017660,-0.00011462,0.00006674,-0.03826468,0.0 2483808,-0.00717588,-0.00103237,-0.00017205,-0.00006759,-0.01234799,0. 02624646,-0.01513169,-0.00209976,-0.00015791,-0.00263395,0.05734630,-0 .00006814,-0.00032697,-0.00008591,-0.00201887,-0.00099945,0.00136780,- 0.01120997,-0.03118980,0.00853943,-0.00017801,-0.00129694,-0.00017664, 0.00011185,-0.00028066,-0.00014290,-0.00003060,-0.00006069,0.00000178, -0.00031100,0.00055532,-0.00023788,0.02482245,-0.19250522,0.05931812,- 0.00037589,0.00044335,-0.00004825,0.01370692,-0.01330237,0.01123131,0. 00026565,0.00083181,0.00164873,-0.02524116,0.23740954,0.00027893,-0.00 015284,-0.00022113,-0.00162467,0.00146526,0.00407798,0.00172606,0.0042 7626,0.00510864,0.00022386,-0.00024773,-0.00190018,0.00021773,-0.00014 554,-0.00069100,-0.00004805,-0.00000815,0.00002754,0.00012810,-0.00020 541,0.00017497,-0.00722202,0.05931437,-0.06377426,-0.00001746,-0.00015 839,0.00046242,-0.01090122,0.01557348,-0.00342678,-0.00277698,0.001563 63,0.00407639,0.02032510,-0.08085130,0.05736173,-0.00036841,0.00012634 ,0.00003670,0.00037486,-0.00002927,0.00010710,-0.00166696,0.00078051,- 0.00289113,-0.00028559,-0.00033892,0.00021199,0.00010034,0.00001368,0. 00015689,0.00005629,-0.00004988,-0.00000474,0.00039068,0.00004904,-0.0 0171947,-0.03608147,-0.01560606,-0.00928766,-0.00001590,0.00001222,-0. 00002509,-0.13550450,-0.09146211,-0.00202878,0.00281388,-0.00621098,0. 00111081,-0.00063087,0.00043136,0.00010612,0.17005309,-0.00016369,-0.0 0002307,-0.00041684,0.00022698,0.00020848,0.00012776,-0.00014849,0.000 37989,0.00170549,0.00056416,-0.00000371,0.00000979,-0.00028612,-0.0003 6316,-0.00009281,0.00001792,-0.00009034,0.00001202,0.00027816,-0.00209 097,0.00256320,-0.00234052,0.00494958,-0.00056531,-0.00004840,0.000089 39,-0.00000421,-0.09131497,-0.11928800,-0.00601140,-0.01951522,-0.0342 8674,0.00667615,0.00071771,0.00062218,-0.00041324,0.11169349,0.1505155 9,0.00021766,-0.00024266,-0.00071994,-0.00000373,-0.00003588,0.0002484 0,-0.00251359,0.00215341,0.00411323,-0.00008491,-0.00025226,-0.0004214 0,0.00025232,-0.00000297,-0.00027211,-0.00005204,-0.00007187,0.0000240 0,-0.00178694,0.00247626,0.00372365,-0.01383217,-0.00529400,0.00245488 ,0.00003078,-0.00002337,0.00004239,-0.00203621,-0.00606308,-0.04062179 ,0.00558055,0.01135534,0.00385700,0.00000853,-0.00051102,-0.00116831,0 .01371602,-0.00361508,0.02964226,-0.00041770,0.00011114,-0.00009127,-0 .00068214,-0.00257623,-0.00127651,0.00007240,0.00025017,-0.00020020,0. 00035462,-0.00008208,0.00056594,-0.00021918,-0.00047784,0.00054354,0.0 0002516,-0.00003807,-0.00002449,-0.03501633,-0.00632059,-0.01191552,0. 00075759,-0.00019267,-0.00149575,-0.00004430,0.00009229,-0.00006750,-0 .00790353,0.01243733,-0.00887073,-0.18004463,0.04149195,-0.06268457,-0 .00004640,0.00015239,0.00003442,0.00065308,0.00026814,0.00053255,0.222 68279,-0.00011241,0.00013660,-0.00016427,-0.00194072,-0.00099755,0.001 56417,-0.00003775,0.00010305,0.00006444,0.00000680,-0.00000543,-0.0003 4189,-0.00075788,-0.00004052,-0.00069864,-0.00003025,0.00005025,0.0000 3117,-0.01940079,0.00275674,-0.00593190,-0.00045332,-0.00235011,0.0023 7340,0.00001509,-0.00003581,0.00002832,0.02551654,-0.01693054,0.016557 39,0.04142484,-0.04627498,0.01615730,0.00044414,-0.00011404,0.00009490 ,0.00054217,-0.00064845,0.00002258,-0.04503665,0.06442469,0.00001500,- 0.00009423,-0.00024500,-0.00152031,0.00130246,0.00452059,-0.00010369,0 .00018930,0.00019179,0.00049753,-0.00033585,-0.00061595,0.00064446,-0. 00060249,-0.00089030,-0.00002254,-0.00004643,0.00001402,-0.00749721,-0 .00136551,0.00318416,-0.00136346,0.00244718,0.00382799,0.00003053,0.00 001103,0.00001881,-0.01335990,0.01198422,-0.00319277,-0.06260670,0.016 17845,-0.06884097,-0.00006048,-0.00001036,-0.00031110,0.00044286,-0.00 007403,-0.00096064,0.08501833,-0.02967549,0.06328198,-0.02502157,0.032 47841,-0.00005245,-0.00004392,0.00081751,0.00061100,-0.03426785,-0.011 65900,0.00151355,-0.11131112,-0.03331226,-0.00016746,0.00012809,0.0005 1113,-0.00014135,-0.00414788,0.00186203,-0.00375988,0.00012017,-0.0005 2800,0.00001192,-0.00103582,0.00168793,-0.00069336,-0.00046597,-0.0131 7848,0.00211162,0.00004879,-0.00024462,-0.00030982,0.00084199,0.000002 91,0.00025410,0.00010139,-0.00036014,0.00030050,-0.00040099,-0.0003376 4,-0.00004232,-0.00053247,0.00017994,-0.00022012,0.28454240,0.03977182 ,-0.02262562,0.01238803,-0.00038197,-0.00015490,-0.00050764,-0.0133832 4,0.00407418,-0.00346129,-0.03553966,-0.05028480,0.00269372,0.00028365 ,0.00021104,0.00009553,0.00142283,-0.00079343,0.00049545,-0.00103069,- 0.00147484,0.00020197,0.00241552,-0.00059057,0.00080255,-0.01779377,-0 .02399729,0.00730186,-0.00059473,0.00001028,-0.00026648,0.00011434,-0. 00061849,0.00016044,-0.00057323,0.00017136,0.00005780,0.00018078,0.000 12859,0.00009566,-0.00021926,-0.00001125,-0.00003966,-0.02350822,0.245 74521,0.00011698,0.01485374,0.00918109,-0.00220290,0.00019761,-0.00085 102,0.00210900,-0.00377365,0.00796271,0.00811149,0.00644461,-0.0411086 0,-0.00007124,-0.00011722,0.00034576,-0.00343591,0.00021878,-0.0025200 0,0.00041038,-0.00000030,-0.00032265,-0.00211782,0.00026332,-0.0014532 1,-0.00050277,0.00499281,0.00641990,-0.00019267,-0.00035530,-0.0003046 5,-0.00050489,-0.00002351,-0.00034302,0.00010319,0.00040691,0.00039173 ,-0.00000187,0.00022602,0.00009078,0.00021783,-0.00005004,0.00027227,- 0.05820048,0.05317948,0.48858506,-0.15661677,0.02293918,-0.10309403,-0 .04184672,-0.00771451,-0.01920258,-0.00307942,0.00362867,-0.00288162,0 .01653087,-0.00827581,0.00289497,0.00036824,-0.00038743,0.00024331,-0. 02463200,0.02171009,-0.00854876,-0.00217495,-0.00366946,0.00037800,0.0 0150895,-0.00065953,0.00066969,-0.00188053,-0.00156183,0.00043889,-0.0 0057219,0.00009387,-0.00015731,-0.00121801,-0.00023040,-0.00013418,-0. 00026083,0.00029440,-0.00014559,0.00034830,0.00026675,0.00004461,0.000 09398,-0.00026606,0.00013600,-0.05828669,0.04628850,-0.00925555,0.2763 6359,0.01775936,-0.05143443,0.01605297,-0.01390132,0.00566028,-0.00899 209,0.00464143,-0.00184391,0.00168968,-0.00460242,-0.02981999,0.000817 18,-0.00025839,-0.00035867,-0.00000783,0.02976734,-0.01621934,0.013592 40,-0.00115372,-0.00060076,-0.00024729,-0.00137307,0.00028376,-0.00022 361,-0.00266076,-0.00037705,0.00145911,0.00033736,0.00013604,0.0000262 8,-0.00068364,0.00051297,-0.00019090,0.00022665,0.00010975,-0.00000163 ,-0.00004969,-0.00003223,-0.00006538,0.00016067,-0.00006865,0.00008826 ,0.03987152,-0.11943136,-0.01478508,-0.08550279,0.22707029,-0.09822856 ,0.01473553,-0.11467285,-0.01514330,-0.00459816,-0.00119610,-0.0012095 2,0.00117709,-0.00136103,0.00567687,0.00404723,0.00501287,0.00026280,- 0.00007143,-0.00004715,-0.00193278,0.00357389,0.00575151,-0.00043428,- 0.00110039,0.00053915,0.00066487,-0.00029713,0.00024467,-0.00029396,-0 .00011053,-0.00012591,-0.00022787,-0.00005847,-0.00000001,-0.00026624, -0.00005216,0.00002265,-0.00008164,0.00010689,-0.00013953,0.00014756,0 .00010425,-0.00000457,0.00004460,-0.00010005,-0.00001223,-0.01257900,- 0.00627918,-0.03229058,0.14061863,-0.00395723,0.16960365,-0.00078853,- 0.00067317,-0.00009108,-0.00049623,0.00042757,0.00015145,0.00108215,0. 00022770,-0.00024201,-0.00000302,-0.00011489,0.02701935,0.00004165,-0. 00021213,-0.00001349,0.00058123,-0.00033233,0.00040308,0.00001158,0.00 018359,0.00010976,-0.00000635,-0.00033370,0.00030125,-0.00011989,0.000 82388,-0.00097929,-0.00008198,0.00004619,0.00003082,-0.00029748,-0.000 00879,-0.00002759,0.00002595,0.00017399,-0.00021357,0.00017155,0.00013 059,-0.00002505,0.00023414,-0.00007393,0.00005378,-0.04625157,0.009118 35,0.04870143,0.00360827,0.00813083,0.01202603,0.04520839,-0.00220992, 0.00063782,-0.00062206,0.00008101,0.00007625,-0.00022652,0.00054521,0. 00053902,-0.00055498,-0.00230593,0.00348080,0.01143998,-0.00005394,-0. 00002835,-0.00000477,-0.00066121,0.00031071,-0.00028116,0.00004463,0.0 0014165,0.00001200,-0.00010676,0.00012272,0.00016552,0.00076232,-0.000 56624,-0.00137701,0.00021069,0.00009659,0.00011267,0.00005808,0.000198 48,-0.00001352,0.00013958,-0.00020193,-0.00006487,-0.00005416,-0.00010 312,-0.00003127,-0.00001723,0.00000273,-0.00003573,0.01100443,-0.03146 194,-0.07802020,0.00879858,-0.01427534,-0.01821895,-0.01407040,0.04150 080,-0.00318419,-0.00333290,-0.00568750,0.00093429,-0.00051012,0.00099 754,-0.00323226,0.00193203,-0.00319839,0.01822523,0.00662751,-0.014346 30,0.00000042,0.00017697,-0.00025923,0.00146276,0.00033403,0.00133893, -0.00022083,0.00012507,0.00008219,0.00107771,0.00021670,0.00061937,0.0 0081228,-0.00249143,-0.00142927,0.00014906,0.00009910,0.00020704,0.000 62866,0.00006167,0.00028702,-0.00007174,-0.00041122,-0.00010236,-0.000 12107,-0.00023654,-0.00006159,-0.00030273,0.00009105,-0.00023703,0.058 15848,-0.07664485,-0.41845385,0.01214679,-0.01269044,0.00080022,-0.087 69959,0.08647331,0.43940290,-0.04898105,-0.00808290,0.05872929,-0.0122 1952,-0.01422252,0.01845727,-0.00066109,-0.00002093,0.00002320,-0.0000 2941,0.00021519,0.00007294,-0.00047422,-0.00003651,0.00009803,-0.00009 386,0.00233408,0.00982828,-0.00156640,-0.00068129,-0.00004292,-0.00015 653,-0.00042440,-0.00067732,-0.00003463,-0.00002096,0.00001059,0.00018 531,-0.00032246,0.00018111,0.00037789,0.00036820,-0.00029279,-0.000033 55,-0.00002402,0.00002220,-0.00001001,0.00004335,0.00006870,-0.0000167 8,0.00002607,0.00002618,0.00086691,-0.00154811,-0.00305504,-0.00718395 ,0.00917328,-0.02826184,0.00042035,-0.00065841,0.00066319,0.06957798,- 0.00628905,-0.03677181,0.02242651,-0.01743384,-0.00966978,0.01902902,- 0.00131631,-0.00028926,-0.00032561,0.00021758,0.00028932,-0.00013793,- 0.00002155,0.00021551,0.00017521,0.00699460,0.00107342,-0.01656155,-0. 00027571,-0.00050730,0.00033134,0.00024573,-0.00047062,-0.00047345,-0. 00000909,-0.00003920,0.00002513,0.00009497,0.00001181,0.00000732,0.000 11334,-0.00015735,-0.00056057,-0.00005892,-0.00000176,0.00004811,-0.00 005298,0.00001229,0.00009503,-0.00003221,0.00000784,0.00003109,0.00139 186,-0.00089091,0.00278863,0.00352637,0.00073004,0.01214257,-0.0009452 0,0.00060359,-0.00038680,0.01384962,0.04589285,0.05184868,0.02394547,- 0.17954085,0.01239601,0.00996158,-0.00515315,-0.00030952,-0.00029416,- 0.00003126,0.00011679,-0.00020609,-0.00004336,0.00006374,-0.00013110,0 .00017315,0.00796473,-0.00474263,-0.01348331,-0.00036942,-0.00009168,- 0.00023389,0.00006861,-0.00007326,-0.00006614,-0.00001426,0.00002881,0 .00001705,-0.00013228,-0.00021017,0.00003049,0.00005070,0.00023949,0.0 0005774,-0.00003205,0.00003134,-0.00000264,0.00008584,0.00007855,0.000 00519,0.00003238,-0.00003222,0.00005714,-0.00089893,0.00050625,0.00080 505,-0.01494253,0.00929928,-0.03197363,-0.00013323,0.00034500,-0.00174 315,-0.05583044,-0.03872635,0.23118313,0.00028900,0.00014516,0.0002222 2,-0.00062692,0.00012220,-0.00040824,-0.00515966,0.00210485,-0.0264901 0,-0.03175061,0.00147601,0.01376892,0.00000406,0.00003101,-0.00007469, -0.00009306,-0.00000513,-0.00012567,-0.00045929,0.00017085,0.00067785, -0.00149963,-0.00005873,-0.00023456,0.00354208,0.00281680,0.00424519,0 .00008968,0.00000493,0.00066717,-0.00002698,0.00022468,-0.00004346,-0. 00006662,-0.00014117,-0.00041331,0.00000293,-0.00005213,-0.00007471,0. 00004972,-0.00004595,-0.00011014,-0.00488634,-0.00502200,0.01977214,-0 .00106897,0.00011620,-0.00078220,-0.00333968,-0.00150699,0.00057241,0. 00003237,0.00000052,0.00003535,0.04496789,0.00013848,-0.00024146,0.000 25950,0.00063558,-0.00038615,0.00012504,0.00350663,0.00437266,0.008093 65,0.00191020,-0.03275416,-0.01322583,-0.00001556,0.00001276,0.0000507 5,-0.00002294,-0.00004490,0.00006894,-0.00014808,-0.00019257,-0.000203 97,-0.00030723,-0.00029148,0.00019478,0.00315630,-0.00622954,-0.020942 53,0.00023978,-0.00018235,-0.00008690,-0.00002156,0.00011984,-0.000066 18,-0.00032048,0.00013665,-0.00014486,0.00002423,0.00002452,0.00001019 ,0.00002850,-0.00000420,0.00004799,-0.00667917,0.00199863,0.01355034,0 .00072199,-0.00004395,-0.00104300,-0.00249837,-0.00107549,0.00057078,0 .00003236,-0.00003775,0.00007194,-0.00038124,0.03481930,-0.00013347,-0 .00002558,-0.00039933,0.00011735,-0.00008962,0.00000996,-0.01766257,0. 00396716,-0.02502085,0.01159249,-0.01576248,-0.20967069,0.00000674,0.0 0005474,-0.00000958,-0.00001806,0.00006808,0.00013223,-0.00019716,-0.0 0000326,0.00025630,0.00000061,0.00000711,-0.00036873,0.00206527,-0.009 20839,-0.01028447,-0.00006087,0.00022552,0.00024752,0.00014789,0.00000 700,0.00001483,-0.00005570,-0.00017722,0.00005538,-0.00004181,-0.00007 370,0.00002862,-0.00006059,0.00000988,-0.00006221,0.01410416,0.0092170 6,-0.01640208,0.00079146,-0.00186144,-0.00015261,0.00062810,0.00090325 ,0.00178181,-0.00002019,0.00007240,-0.00005786,-0.01120340,0.01266949, 0.25990193||0.00001261,0.00001201,-0.00001978,-0.00002393,0.00000110,- 0.00000426,0.00001273,-0.00001117,0.00000589,-0.00000896,0.00000479,0. 00000037,-0.00000233,-0.00000157,-0.00000119,0.00000010,-0.00000614,0. 00000392,0.00001902,0.00000932,0.00000565,0.00001761,0.00000393,0.0000 0624,0.00000002,-0.00000576,-0.00000045,-0.00001426,0.00002060,-0.0000 1202,-0.00000949,-0.00002817,0.00000491,-0.00000247,0.00000025,-0.0000 0125,0.00000120,-0.00000130,0.00000096,0.00000126,0.00000159,-0.000000 82,-0.00000756,0.00001054,0.00004170,0.00000414,0.00000296,0.00000350, 0.00000347,-0.00000723,-0.00004195,-0.00000237,-0.00000397,0.00001022, -0.00000079,-0.00000178,-0.00000162|||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 18:13:11 2017.