Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5524. 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 29-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.27561 0.23768 0.08004 C -2.23963 1.16605 0.03668 C -0.893 0.75006 -0.03604 C -0.58787 -0.6174 -0.06541 C -1.6505 -1.55061 -0.00044 C -2.97659 -1.13178 0.06507 H 0.00961 2.56872 0.73027 H -4.31155 0.56997 0.13101 H -2.47215 2.23065 0.05875 C 0.13897 1.83647 -0.10098 C 0.78418 -1.17747 -0.20293 H -1.42401 -2.61618 -0.01526 H -3.78211 -1.86427 0.1012 H 0.91649 -1.64535 -1.23061 O 1.49551 1.3875 0.02837 O 3.29743 -0.9716 0.12526 S 2.24243 0.00036 0.02803 H 0.09595 2.38096 -1.0765 H 0.94556 -2.03558 0.52127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 estimate D2E/DX2 ! ! R2 R(1,6) 1.4018 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4113 estimate D2E/DX2 ! ! R5 R(2,9) 1.0899 estimate D2E/DX2 ! ! R6 R(3,4) 1.4014 estimate D2E/DX2 ! ! R7 R(3,10) 1.4998 estimate D2E/DX2 ! ! R8 R(4,5) 1.4157 estimate D2E/DX2 ! ! R9 R(4,11) 1.4883 estimate D2E/DX2 ! ! R10 R(5,6) 1.3922 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1153 estimate D2E/DX2 ! ! R14 R(10,15) 1.4348 estimate D2E/DX2 ! ! R15 R(10,18) 1.118 estimate D2E/DX2 ! ! R16 R(11,14) 1.1369 estimate D2E/DX2 ! ! R17 R(11,17) 1.8887 estimate D2E/DX2 ! ! R18 R(11,19) 1.1344 estimate D2E/DX2 ! ! R19 R(15,17) 1.5754 estimate D2E/DX2 ! ! R20 R(16,17) 1.4378 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.5075 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.3952 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0964 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.0141 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.4796 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.5063 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.7656 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.4398 estimate D2E/DX2 ! ! A9 A(4,3,10) 123.7865 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.6087 estimate D2E/DX2 ! ! A11 A(3,4,11) 124.7399 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6241 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.2519 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.2121 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5311 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8402 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9207 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.2388 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3154 estimate D2E/DX2 ! ! A20 A(3,10,15) 114.8335 estimate D2E/DX2 ! ! A21 A(3,10,18) 111.3505 estimate D2E/DX2 ! ! A22 A(7,10,15) 104.3546 estimate D2E/DX2 ! ! A23 A(7,10,18) 109.0325 estimate D2E/DX2 ! ! A24 A(15,10,18) 105.5125 estimate D2E/DX2 ! ! A25 A(4,11,14) 110.223 estimate D2E/DX2 ! ! A26 A(4,11,17) 117.7621 estimate D2E/DX2 ! ! A27 A(4,11,19) 110.9046 estimate D2E/DX2 ! ! A28 A(14,11,17) 106.1008 estimate D2E/DX2 ! ! A29 A(14,11,19) 104.4305 estimate D2E/DX2 ! ! A30 A(17,11,19) 106.4895 estimate D2E/DX2 ! ! A31 A(10,15,17) 136.3657 estimate D2E/DX2 ! ! A32 A(11,17,15) 100.5481 estimate D2E/DX2 ! ! A33 A(11,17,16) 98.814 estimate D2E/DX2 ! ! A34 A(15,17,16) 160.5762 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.6594 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.3708 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6896 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2802 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.36 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8527 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.988 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2006 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0019 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.0039 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9679 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9659 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.9367 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0961 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.8614 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -1.8286 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 52.789 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 171.0711 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -69.1065 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -128.2535 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -9.9713 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 109.8511 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 1.246 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.5612 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -176.9457 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2471 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -108.8291 estimate D2E/DX2 ! ! D28 D(3,4,11,17) 13.0351 estimate D2E/DX2 ! ! D29 D(3,4,11,19) 136.0204 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 69.239 estimate D2E/DX2 ! ! D31 D(5,4,11,17) -168.8968 estimate D2E/DX2 ! ! D32 D(5,4,11,19) -45.9115 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.5995 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.1872 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.7898 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0031 estimate D2E/DX2 ! ! D37 D(3,10,15,17) 10.6181 estimate D2E/DX2 ! ! D38 D(7,10,15,17) 132.7504 estimate D2E/DX2 ! ! D39 D(18,10,15,17) -112.3916 estimate D2E/DX2 ! ! D40 D(4,11,17,15) -11.0935 estimate D2E/DX2 ! ! D41 D(4,11,17,16) 167.3511 estimate D2E/DX2 ! ! D42 D(14,11,17,15) 112.861 estimate D2E/DX2 ! ! D43 D(14,11,17,16) -68.6945 estimate D2E/DX2 ! ! D44 D(19,11,17,15) -136.2874 estimate D2E/DX2 ! ! D45 D(19,11,17,16) 42.1572 estimate D2E/DX2 ! ! D46 D(10,15,17,11) -0.3773 estimate D2E/DX2 ! ! D47 D(10,15,17,16) -175.7508 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 -3.275613 0.237679 0.080040 2 6 0 -2.239625 1.166054 0.036682 3 6 0 -0.892996 0.750064 -0.036044 4 6 0 -0.587872 -0.617397 -0.065405 5 6 0 -1.650500 -1.550605 -0.000435 6 6 0 -2.976590 -1.131779 0.065069 7 1 0 0.009612 2.568722 0.730266 8 1 0 -4.311548 0.569968 0.131014 9 1 0 -2.472148 2.230646 0.058752 10 6 0 0.138972 1.836468 -0.100982 11 6 0 0.784182 -1.177472 -0.202926 12 1 0 -1.424006 -2.616184 -0.015261 13 1 0 -3.782113 -1.864272 0.101196 14 1 0 0.916492 -1.645351 -1.230606 15 8 0 1.495514 1.387498 0.028368 16 8 0 3.297427 -0.971600 0.125262 17 16 0 2.242433 0.000364 0.028028 18 1 0 0.095947 2.380958 -1.076502 19 1 0 0.945557 -2.035581 0.521270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391773 0.000000 3 C 2.439852 1.411292 0.000000 4 C 2.824227 2.432983 1.401397 0.000000 5 C 2.417732 2.780051 2.422428 1.415725 0.000000 6 C 1.401804 2.413288 2.809434 2.446954 1.392200 7 H 4.080350 2.740001 2.170127 3.337879 4.500972 8 H 1.089117 2.158027 3.427366 3.913333 3.405185 9 H 2.148936 1.089913 2.166756 3.417201 3.869944 10 C 3.774690 2.475102 1.499816 2.559496 3.832047 11 C 4.308672 3.833136 2.560502 1.488331 2.471418 12 H 3.403243 3.869529 3.407936 2.167206 1.089485 13 H 2.162218 3.400927 3.898793 3.433020 2.156963 14 H 4.778843 4.412606 3.230981 2.162751 2.848113 15 O 4.907994 3.741707 2.472944 2.892904 4.304728 16 O 6.683506 5.936022 4.533188 3.906067 4.983275 17 S 5.523392 4.631172 3.224449 2.898445 4.190614 18 H 4.159165 2.858333 2.172643 3.237292 4.434545 19 H 4.814631 4.542100 3.383887 2.169525 2.692005 6 7 8 9 10 6 C 0.000000 7 H 4.801416 0.000000 8 H 2.163886 4.798598 0.000000 9 H 3.400059 2.593137 2.479207 0.000000 10 C 4.306366 1.115304 4.633031 2.645532 0.000000 11 C 3.770586 3.937610 5.397363 4.720956 3.083914 12 H 2.149518 5.430867 4.302425 4.959419 4.719784 13 H 1.089366 5.867226 2.491328 4.299554 5.395485 14 H 4.135047 4.735595 5.839011 5.307417 3.742145 15 O 5.133013 2.023822 5.865225 4.056373 1.434751 16 O 6.276350 4.869254 7.763567 6.599000 4.232289 17 S 5.340536 3.474923 6.579493 5.215590 2.795080 18 H 4.804476 1.818549 4.915668 2.811851 1.118016 19 H 4.050705 4.703114 5.880335 5.485920 4.003816 11 12 13 14 15 11 C 0.000000 12 H 2.642197 0.000000 13 H 4.627660 2.477822 0.000000 14 H 1.136901 2.810251 4.888610 0.000000 15 O 2.671809 4.955297 6.199408 3.334435 0.000000 16 O 2.542930 5.001633 7.135638 2.821555 2.970122 17 S 1.888686 4.504550 6.306931 2.459808 1.575446 18 H 3.728167 5.329908 5.869267 4.111959 2.041198 19 H 1.134395 2.497958 4.749387 1.795047 3.501839 16 17 18 19 16 O 0.000000 17 S 1.437769 0.000000 18 H 4.788878 3.390371 0.000000 19 H 2.611546 2.463787 4.772895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275826 0.237523 -0.076945 2 6 0 2.239779 1.165946 -0.036096 3 6 0 0.892953 0.750018 0.033249 4 6 0 0.587690 -0.617430 0.061749 5 6 0 1.650430 -1.550686 -0.000646 6 6 0 2.976699 -1.131921 -0.062820 7 1 0 -0.007656 2.568777 -0.735170 8 1 0 4.311901 0.569765 -0.125317 9 1 0 2.472409 2.230528 -0.057508 10 6 0 -0.139120 1.836468 0.095700 11 6 0 -0.784730 -1.177448 0.195814 12 1 0 1.423847 -2.616255 0.013537 13 1 0 3.782274 -1.864451 -0.096997 14 1 0 -0.919620 -1.645396 1.223127 15 8 0 -1.495358 1.387575 -0.037058 16 8 0 -3.297140 -0.971427 -0.138610 17 16 0 -2.242344 0.000478 -0.038680 18 1 0 -0.098495 2.380884 1.071364 19 1 0 -0.944345 -2.035495 -0.528845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3483525 0.6589644 0.5194936 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 337.2197629144 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) = -0.443222475966E-01 A.U. after 22 cycles NFock= 21 Conv=0.43D-08 -V/T= 0.9987 ********************************************************************** 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 -- -1.12562 -1.10715 -1.08060 -0.99351 -0.98264 Alpha occ. eigenvalues -- -0.91762 -0.85473 -0.80841 -0.78202 -0.68951 Alpha occ. eigenvalues -- -0.64651 -0.61428 -0.59977 -0.57864 -0.56256 Alpha occ. eigenvalues -- -0.53849 -0.53080 -0.51977 -0.50915 -0.50121 Alpha occ. eigenvalues -- -0.47062 -0.46134 -0.44815 -0.43498 -0.40323 Alpha occ. eigenvalues -- -0.39046 -0.35711 -0.34553 -0.30410 Alpha virt. eigenvalues -- -0.02572 0.00415 0.00784 0.03500 0.07374 Alpha virt. eigenvalues -- 0.09024 0.12980 0.13691 0.16350 0.16639 Alpha virt. eigenvalues -- 0.17343 0.17800 0.18006 0.18533 0.18741 Alpha virt. eigenvalues -- 0.19316 0.20190 0.20525 0.20985 0.21691 Alpha virt. eigenvalues -- 0.22100 0.22336 0.22765 0.28935 0.29592 Alpha virt. eigenvalues -- 0.30100 0.31062 0.32365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164770 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.144748 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.098876 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118505 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858319 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854450 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.044990 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.612665 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847034 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.855200 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.809663 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.538207 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628369 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.799915 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860296 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.806804 Mulliken charges: 1 1 C -0.164770 2 C -0.144748 3 C -0.098876 4 C 0.103377 5 C -0.209262 6 C -0.118505 7 H 0.141681 8 H 0.148696 9 H 0.145550 10 C -0.044990 11 C -0.612665 12 H 0.152966 13 H 0.144800 14 H 0.190337 15 O -0.538207 16 O -0.628369 17 S 1.200085 18 H 0.139704 19 H 0.193196 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016074 2 C 0.000802 3 C -0.098876 4 C 0.103377 5 C -0.056296 6 C 0.026295 10 C 0.236394 11 C -0.229131 15 O -0.538207 16 O -0.628369 17 S 1.200085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2146 Y= 0.6186 Z= 0.5759 Tot= 3.3239 N-N= 3.372197629144D+02 E-N=-6.030776255363D+02 KE=-3.433356979369D+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 0.000545098 0.000425404 0.000631373 2 6 0.000959128 -0.000798422 0.000626466 3 6 -0.000280310 0.001190814 -0.001177372 4 6 0.004375670 -0.003932085 -0.001179930 5 6 0.000078608 0.001075097 -0.000375246 6 6 0.001480860 -0.000399116 0.000077221 7 1 0.000689973 -0.001890399 -0.002614814 8 1 0.000671921 -0.000123903 -0.000189365 9 1 0.000183613 -0.000183266 -0.000141844 10 6 0.001140671 0.001112997 -0.000341272 11 6 0.001180478 -0.008493077 -0.003669877 12 1 -0.000092482 0.000173720 0.000139823 13 1 0.000426085 0.000138582 0.000131445 14 1 -0.001727631 0.006711570 0.013744309 15 8 -0.003877537 0.001365837 -0.001085136 16 8 -0.003613867 0.001957001 0.000379918 17 16 -0.001682065 -0.006320891 -0.000125711 18 1 0.000916334 -0.002862649 0.004186103 19 1 -0.001374545 0.010852786 -0.009016091 ------------------------------------------------------------------- Cartesian Forces: Max 0.013744309 RMS 0.003477097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015387042 RMS 0.002565586 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 --- 0.00669 0.01164 0.01441 0.01587 0.01709 Eigenvalues --- 0.02011 0.02031 0.02059 0.02121 0.02124 Eigenvalues --- 0.02155 0.02397 0.03829 0.05321 0.06461 Eigenvalues --- 0.07243 0.10816 0.11418 0.12214 0.12832 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.20306 Eigenvalues --- 0.21999 0.22483 0.23187 0.23785 0.24523 Eigenvalues --- 0.24787 0.24928 0.29910 0.30148 0.31766 Eigenvalues --- 0.31831 0.32045 0.33056 0.34823 0.34872 Eigenvalues --- 0.34886 0.34915 0.39225 0.40459 0.40595 Eigenvalues --- 0.43682 0.44957 0.45779 0.46727 0.54930 Eigenvalues --- 1.01615 RFO step: Lambda=-2.48104248D-03 EMin= 6.68797916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03043666 RMS(Int)= 0.00038979 Iteration 2 RMS(Cart)= 0.00059179 RMS(Int)= 0.00006281 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00006281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 -0.00104 0.00000 -0.00202 -0.00201 2.62806 R2 2.64903 -0.00010 0.00000 0.00006 0.00007 2.64909 R3 2.05813 -0.00069 0.00000 -0.00195 -0.00195 2.05618 R4 2.66696 -0.00225 0.00000 -0.00520 -0.00521 2.66175 R5 2.05964 -0.00022 0.00000 -0.00063 -0.00063 2.05901 R6 2.64826 -0.00108 0.00000 -0.00290 -0.00291 2.64534 R7 2.83424 -0.00212 0.00000 -0.00642 -0.00641 2.82783 R8 2.67533 -0.00213 0.00000 -0.00510 -0.00510 2.67023 R9 2.81254 -0.00801 0.00000 -0.02409 -0.02410 2.78844 R10 2.63088 -0.00204 0.00000 -0.00423 -0.00423 2.62665 R11 2.05883 -0.00019 0.00000 -0.00054 -0.00054 2.05828 R12 2.05860 -0.00040 0.00000 -0.00115 -0.00115 2.05745 R13 2.10762 -0.00327 0.00000 -0.01013 -0.01013 2.09749 R14 2.71129 -0.00460 0.00000 -0.01110 -0.01109 2.70020 R15 2.11274 -0.00508 0.00000 -0.01587 -0.01587 2.09687 R16 2.14843 -0.01539 0.00000 -0.05102 -0.05102 2.09741 R17 3.56910 -0.00709 0.00000 -0.03457 -0.03459 3.53451 R18 2.14370 -0.01416 0.00000 -0.04659 -0.04659 2.09711 R19 2.97716 -0.00073 0.00000 -0.00108 -0.00107 2.97609 R20 2.71699 -0.00395 0.00000 -0.00388 -0.00388 2.71311 A1 2.08580 0.00013 0.00000 0.00117 0.00116 2.08696 A2 2.10129 -0.00016 0.00000 -0.00113 -0.00114 2.10015 A3 2.09608 0.00003 0.00000 0.00000 -0.00001 2.09607 A4 2.11209 -0.00045 0.00000 -0.00222 -0.00224 2.10985 A5 2.08531 0.00038 0.00000 0.00204 0.00205 2.08736 A6 2.08578 0.00007 0.00000 0.00018 0.00019 2.08597 A7 2.09030 0.00004 0.00000 0.00027 0.00026 2.09057 A8 2.03226 0.00041 0.00000 0.00331 0.00336 2.03561 A9 2.16048 -0.00045 0.00000 -0.00337 -0.00349 2.15699 A10 2.07011 0.00075 0.00000 0.00329 0.00330 2.07341 A11 2.17712 -0.00055 0.00000 -0.00439 -0.00454 2.17259 A12 2.03547 -0.00019 0.00000 0.00150 0.00156 2.03703 A13 2.11625 -0.00044 0.00000 -0.00255 -0.00260 2.11365 A14 2.08064 0.00028 0.00000 0.00175 0.00172 2.08236 A15 2.08621 0.00016 0.00000 0.00099 0.00096 2.08717 A16 2.09161 -0.00002 0.00000 0.00028 0.00028 2.09189 A17 2.09301 0.00019 0.00000 0.00100 0.00100 2.09401 A18 2.09856 -0.00017 0.00000 -0.00127 -0.00127 2.09729 A19 1.94282 0.00052 0.00000 0.00470 0.00471 1.94753 A20 2.00422 0.00008 0.00000 -0.00190 -0.00198 2.00224 A21 1.94343 0.00016 0.00000 0.00200 0.00201 1.94544 A22 1.82133 -0.00045 0.00000 -0.00286 -0.00276 1.81857 A23 1.90298 0.00002 0.00000 0.00189 0.00186 1.90484 A24 1.84154 -0.00041 0.00000 -0.00434 -0.00439 1.83715 A25 1.92375 -0.00028 0.00000 0.00217 0.00227 1.92602 A26 2.05534 0.00201 0.00000 0.00635 0.00611 2.06145 A27 1.93565 -0.00031 0.00000 -0.00072 -0.00071 1.93494 A28 1.85181 -0.00055 0.00000 0.00166 0.00169 1.85350 A29 1.82266 0.00032 0.00000 0.00115 0.00113 1.82378 A30 1.85859 -0.00139 0.00000 -0.01130 -0.01121 1.84738 A31 2.38003 -0.00102 0.00000 -0.00508 -0.00529 2.37474 A32 1.75489 -0.00016 0.00000 -0.00128 -0.00147 1.75342 A33 1.72463 -0.00114 0.00000 -0.00394 -0.00387 1.72076 A34 2.80258 0.00130 0.00000 0.00554 0.00563 2.80821 D1 0.01151 -0.00017 0.00000 -0.00695 -0.00693 0.00457 D2 -3.13061 -0.00006 0.00000 -0.00358 -0.00357 -3.13418 D3 -3.13617 -0.00003 0.00000 -0.00083 -0.00082 -3.13700 D4 0.00489 0.00007 0.00000 0.00254 0.00254 0.00743 D5 -0.00628 0.00004 0.00000 0.00242 0.00242 -0.00386 D6 3.13902 -0.00002 0.00000 -0.00046 -0.00048 3.13854 D7 3.14138 -0.00010 0.00000 -0.00368 -0.00367 3.13771 D8 0.00350 -0.00015 0.00000 -0.00656 -0.00657 -0.00307 D9 0.00003 0.00009 0.00000 0.00163 0.00161 0.00165 D10 3.12421 0.00036 0.00000 0.01466 0.01468 3.13889 D11 -3.14103 -0.00002 0.00000 -0.00174 -0.00175 3.14040 D12 -0.01686 0.00026 0.00000 0.01129 0.01131 -0.00555 D13 -0.01635 0.00010 0.00000 0.00794 0.00796 -0.00838 D14 3.09091 0.00041 0.00000 0.02240 0.02247 3.11338 D15 -3.13917 -0.00020 0.00000 -0.00617 -0.00613 3.13788 D16 -0.03192 0.00011 0.00000 0.00829 0.00837 -0.02354 D17 0.92134 -0.00033 0.00000 -0.03924 -0.03919 0.88215 D18 2.98575 -0.00047 0.00000 -0.04082 -0.04069 2.94506 D19 -1.20614 -0.00083 0.00000 -0.04637 -0.04635 -1.25249 D20 -2.23845 -0.00004 0.00000 -0.02559 -0.02553 -2.26397 D21 -0.17403 -0.00019 0.00000 -0.02717 -0.02703 -0.20107 D22 1.91726 -0.00054 0.00000 -0.03272 -0.03269 1.88457 D23 0.02175 -0.00024 0.00000 -0.01259 -0.01258 0.00917 D24 -3.13393 0.00011 0.00000 0.00366 0.00368 -3.13025 D25 -3.08829 -0.00051 0.00000 -0.02575 -0.02584 -3.11412 D26 0.03922 -0.00016 0.00000 -0.00951 -0.00958 0.02964 D27 -1.89943 -0.00010 0.00000 0.02227 0.02224 -1.87719 D28 0.22751 0.00044 0.00000 0.03121 0.03120 0.25870 D29 2.37400 -0.00015 0.00000 0.02000 0.01993 2.39393 D30 1.20845 0.00021 0.00000 0.03650 0.03650 1.24495 D31 -2.94780 0.00075 0.00000 0.04544 0.04546 -2.90234 D32 -0.80131 0.00016 0.00000 0.03423 0.03419 -0.76711 D33 -0.01046 0.00017 0.00000 0.00745 0.00742 -0.00305 D34 3.12741 0.00023 0.00000 0.01034 0.01033 3.13773 D35 -3.13792 -0.00018 0.00000 -0.00886 -0.00889 3.13637 D36 -0.00005 -0.00012 0.00000 -0.00597 -0.00598 -0.00604 D37 0.18532 -0.00020 0.00000 0.00226 0.00226 0.18758 D38 2.31693 0.00018 0.00000 0.00500 0.00503 2.32196 D39 -1.96160 -0.00016 0.00000 0.00410 0.00416 -1.95745 D40 -0.19362 -0.00067 0.00000 -0.04314 -0.04323 -0.23684 D41 2.92083 -0.00058 0.00000 -0.03897 -0.03913 2.88170 D42 1.96980 -0.00009 0.00000 -0.03442 -0.03444 1.93535 D43 -1.19894 0.00000 0.00000 -0.03025 -0.03034 -1.22929 D44 -2.37866 -0.00055 0.00000 -0.03718 -0.03717 -2.41584 D45 0.73578 -0.00046 0.00000 -0.03302 -0.03307 0.70271 D46 -0.00658 0.00032 0.00000 0.02864 0.02851 0.02192 D47 -3.06743 0.00037 0.00000 0.01755 0.01746 -3.04997 Item Value Threshold Converged? Maximum Force 0.015387 0.000450 NO RMS Force 0.002566 0.000300 NO Maximum Displacement 0.143253 0.001800 NO RMS Displacement 0.030475 0.001200 NO Predicted change in Energy=-1.281521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.266934 0.233582 0.102605 2 6 0 -2.235636 1.164497 0.040260 3 6 0 -0.892708 0.750512 -0.055302 4 6 0 -0.586922 -0.615089 -0.090306 5 6 0 -1.642936 -1.551161 -0.017899 6 6 0 -2.965936 -1.135294 0.075495 7 1 0 0.003676 2.575368 0.692862 8 1 0 -4.301477 0.563485 0.171996 9 1 0 -2.468687 2.228492 0.068315 10 6 0 0.139608 1.831909 -0.120016 11 6 0 0.776866 -1.162611 -0.223072 12 1 0 -1.413729 -2.615851 -0.033688 13 1 0 -3.767986 -1.869784 0.126807 14 1 0 0.923119 -1.593144 -1.235560 15 8 0 1.486677 1.382292 0.037971 16 8 0 3.257601 -0.995088 0.201068 17 16 0 2.221290 -0.010442 0.067583 18 1 0 0.119091 2.354834 -1.098472 19 1 0 0.928148 -2.018326 0.467139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390708 0.000000 3 C 2.434975 1.408535 0.000000 4 C 2.817787 2.429451 1.399856 0.000000 5 C 2.416030 2.780193 2.421144 1.413024 0.000000 6 C 1.401840 2.413218 2.805646 2.440863 1.389963 7 H 4.065619 2.725979 2.166414 3.337839 4.499416 8 H 1.088085 2.155521 3.421454 3.905861 3.402297 9 H 2.148963 1.089579 2.164119 3.413524 3.869763 10 C 3.769448 2.472429 1.496423 2.552749 3.825316 11 C 4.290425 3.815750 2.544733 1.475577 2.459372 12 H 3.401796 3.869371 3.406513 2.165610 1.089197 13 H 2.162357 3.400361 3.894399 3.426451 2.153672 14 H 4.762789 4.382926 3.191076 2.132703 2.840615 15 O 4.890862 3.728680 2.463599 2.881978 4.289842 16 O 6.639946 5.904686 4.509757 3.874230 4.936843 17 S 5.493759 4.609275 3.207980 2.876905 4.160933 18 H 4.172225 2.873734 2.164668 3.214855 4.419181 19 H 4.775217 4.508006 3.354837 2.138986 2.657814 6 7 8 9 10 6 C 0.000000 7 H 4.792572 0.000000 8 H 2.163060 4.780514 0.000000 9 H 3.400347 2.573511 2.478329 0.000000 10 C 4.299642 1.109946 4.627894 2.644985 0.000000 11 C 3.754792 3.925461 5.378202 4.702988 3.063310 12 H 2.147863 5.430070 4.299950 4.958931 4.711993 13 H 1.088758 5.857067 2.491476 4.299705 5.388204 14 H 4.129557 4.684088 5.824831 5.273456 3.686369 15 O 5.115214 2.012860 5.847318 4.044981 1.428884 16 O 6.226383 4.855723 7.718138 6.572629 4.221006 17 S 5.307794 3.463409 6.548800 5.196990 2.786190 18 H 4.803809 1.808544 4.936035 2.841469 1.109616 19 H 4.012110 4.691229 5.839678 5.452798 3.973771 11 12 13 14 15 11 C 0.000000 12 H 2.635618 0.000000 13 H 4.612829 2.474854 0.000000 14 H 1.109901 2.819802 4.892754 0.000000 15 O 2.654902 4.939903 6.180241 3.285225 0.000000 16 O 2.522301 4.950082 7.080218 2.805598 2.968958 17 S 1.870383 4.473453 6.271530 2.426598 1.574878 18 H 3.683939 5.309521 5.870100 4.031350 2.026729 19 H 1.109742 2.468249 4.710793 1.754990 3.472801 16 17 18 19 16 O 0.000000 17 S 1.435718 0.000000 18 H 4.770851 3.372455 0.000000 19 H 2.558156 2.421458 4.714895 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.260923 0.230596 -0.112627 2 6 0 2.231751 1.163815 -0.049573 3 6 0 0.888424 0.752901 0.053349 4 6 0 0.580079 -0.611936 0.095063 5 6 0 1.633912 -1.550399 0.021863 6 6 0 2.957325 -1.137556 -0.078814 7 1 0 -0.007519 2.576579 -0.698207 8 1 0 4.295813 0.558149 -0.187731 9 1 0 2.466793 2.227221 -0.082833 10 6 0 -0.141456 1.836611 0.118180 11 6 0 -0.784215 -1.156196 0.235806 12 1 0 1.402661 -2.614558 0.042843 13 1 0 3.757689 -1.873849 -0.130636 14 1 0 -0.926998 -1.582432 1.250605 15 8 0 -1.490078 1.389073 -0.032283 16 8 0 -3.266400 -0.985381 -0.178419 17 16 0 -2.227576 -0.002293 -0.053251 18 1 0 -0.115723 2.363355 1.094462 19 1 0 -0.940142 -2.014327 -0.450361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3447903 0.6668644 0.5250110 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 338.1403236203 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000816 0.000158 0.000091 Ang= 0.10 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) = -0.456008640210E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000645547 -0.000112687 -0.000123703 2 6 -0.000436259 0.000389317 0.000687027 3 6 -0.001009521 0.001179600 -0.000041277 4 6 -0.002279667 0.000043248 0.000251335 5 6 -0.000651766 -0.000813873 0.000789894 6 6 -0.000774227 0.000010648 0.000055703 7 1 -0.000264284 0.000188528 -0.000440257 8 1 0.000030555 -0.000051141 0.000048504 9 1 -0.000073683 0.000073352 -0.000131607 10 6 0.000462661 0.001278741 -0.000566369 11 6 0.002577966 -0.002968589 -0.001899049 12 1 -0.000088470 -0.000174554 -0.000283930 13 1 -0.000094583 0.000019028 0.000022662 14 1 -0.000003238 0.000712857 0.000763135 15 8 0.000549943 0.000339159 0.000315963 16 8 -0.000974813 0.000737626 0.000792968 17 16 0.003558626 -0.000337146 0.000072501 18 1 -0.000089136 -0.000283548 0.000279833 19 1 0.000205444 -0.000230566 -0.000593333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558626 RMS 0.000937253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004760484 RMS 0.000714419 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.28D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4747D-01 Trust test= 9.98D-01 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01156 0.01449 0.01586 0.01706 Eigenvalues --- 0.02008 0.02036 0.02063 0.02121 0.02124 Eigenvalues --- 0.02154 0.02407 0.03806 0.05334 0.06443 Eigenvalues --- 0.07232 0.10850 0.11451 0.12226 0.12812 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.21147 Eigenvalues --- 0.22000 0.22500 0.23019 0.23738 0.24483 Eigenvalues --- 0.24804 0.24950 0.26974 0.30084 0.31678 Eigenvalues --- 0.31830 0.32020 0.34822 0.34870 0.34885 Eigenvalues --- 0.34912 0.36978 0.39436 0.40594 0.42438 Eigenvalues --- 0.43983 0.45579 0.45847 0.48359 0.55332 Eigenvalues --- 1.01313 RFO step: Lambda=-4.67762026D-04 EMin= 5.95681572D-03 Quartic linear search produced a step of 0.01886. Iteration 1 RMS(Cart)= 0.03388795 RMS(Int)= 0.00056377 Iteration 2 RMS(Cart)= 0.00080671 RMS(Int)= 0.00012711 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62806 0.00067 -0.00004 0.00116 0.00116 2.62921 R2 2.64909 0.00026 0.00000 0.00067 0.00073 2.64982 R3 2.05618 -0.00004 -0.00004 -0.00040 -0.00043 2.05575 R4 2.66175 0.00104 -0.00010 0.00160 0.00147 2.66322 R5 2.05901 0.00008 -0.00001 0.00015 0.00014 2.05915 R6 2.64534 0.00201 -0.00005 0.00402 0.00388 2.64922 R7 2.82783 0.00153 -0.00012 0.00429 0.00422 2.83205 R8 2.67023 0.00176 -0.00010 0.00340 0.00327 2.67349 R9 2.78844 0.00476 -0.00045 0.01050 0.00997 2.79840 R10 2.62665 0.00099 -0.00008 0.00160 0.00154 2.62819 R11 2.05828 0.00016 -0.00001 0.00037 0.00036 2.05865 R12 2.05745 0.00006 -0.00002 0.00000 -0.00002 2.05744 R13 2.09749 -0.00016 -0.00019 -0.00196 -0.00215 2.09534 R14 2.70020 0.00147 -0.00021 0.00232 0.00220 2.70240 R15 2.09687 -0.00038 -0.00030 -0.00347 -0.00377 2.09310 R16 2.09741 -0.00097 -0.00096 -0.01056 -0.01152 2.08589 R17 3.53451 0.00225 -0.00065 0.00585 0.00513 3.53965 R18 2.09711 -0.00016 -0.00088 -0.00719 -0.00807 2.08904 R19 2.97609 0.00111 -0.00002 0.00186 0.00189 2.97798 R20 2.71311 -0.00114 -0.00007 -0.00168 -0.00176 2.71136 A1 2.08696 0.00017 0.00002 0.00057 0.00062 2.08758 A2 2.10015 -0.00004 -0.00002 -0.00011 -0.00014 2.10001 A3 2.09607 -0.00013 0.00000 -0.00047 -0.00048 2.09559 A4 2.10985 0.00019 -0.00004 -0.00012 -0.00022 2.10963 A5 2.08736 -0.00014 0.00004 -0.00011 -0.00004 2.08732 A6 2.08597 -0.00005 0.00000 0.00024 0.00027 2.08624 A7 2.09057 -0.00006 0.00000 0.00015 0.00018 2.09075 A8 2.03561 0.00041 0.00006 0.00363 0.00396 2.03957 A9 2.15699 -0.00034 -0.00007 -0.00379 -0.00416 2.15284 A10 2.07341 -0.00058 0.00006 -0.00084 -0.00069 2.07272 A11 2.17259 -0.00048 -0.00009 -0.00567 -0.00618 2.16640 A12 2.03703 0.00105 0.00003 0.00651 0.00688 2.04391 A13 2.11365 0.00010 -0.00005 -0.00038 -0.00051 2.11314 A14 2.08236 0.00006 0.00003 0.00092 0.00099 2.08335 A15 2.08717 -0.00015 0.00002 -0.00054 -0.00048 2.08670 A16 2.09189 0.00019 0.00001 0.00064 0.00066 2.09255 A17 2.09401 -0.00017 0.00002 -0.00067 -0.00066 2.09335 A18 2.09729 -0.00001 -0.00002 0.00003 0.00000 2.09729 A19 1.94753 -0.00020 0.00009 -0.00105 -0.00090 1.94663 A20 2.00224 0.00042 -0.00004 -0.00016 -0.00047 2.00177 A21 1.94544 -0.00018 0.00004 0.00036 0.00046 1.94590 A22 1.81857 -0.00006 -0.00005 -0.00021 -0.00017 1.81840 A23 1.90484 -0.00009 0.00004 -0.00167 -0.00165 1.90319 A24 1.83715 0.00012 -0.00008 0.00278 0.00278 1.83993 A25 1.92602 0.00032 0.00004 0.00272 0.00293 1.92895 A26 2.06145 -0.00019 0.00012 -0.00424 -0.00470 2.05674 A27 1.93494 0.00007 -0.00001 0.00281 0.00294 1.93788 A28 1.85350 -0.00001 0.00003 0.00208 0.00225 1.85574 A29 1.82378 -0.00013 0.00002 -0.00055 -0.00059 1.82320 A30 1.84738 -0.00008 -0.00021 -0.00264 -0.00261 1.84477 A31 2.37474 0.00063 -0.00010 -0.00156 -0.00209 2.37264 A32 1.75342 -0.00021 -0.00003 -0.00396 -0.00443 1.74899 A33 1.72076 0.00014 -0.00007 0.00161 0.00176 1.72252 A34 2.80821 0.00007 0.00011 0.00246 0.00278 2.81100 D1 0.00457 0.00002 -0.00013 -0.00108 -0.00121 0.00337 D2 -3.13418 -0.00007 -0.00007 -0.00583 -0.00588 -3.14006 D3 -3.13700 0.00001 -0.00002 0.00076 0.00074 -3.13626 D4 0.00743 -0.00008 0.00005 -0.00399 -0.00393 0.00350 D5 -0.00386 0.00000 0.00005 0.00091 0.00094 -0.00292 D6 3.13854 0.00002 -0.00001 0.00200 0.00199 3.14053 D7 3.13771 0.00000 -0.00007 -0.00093 -0.00100 3.13671 D8 -0.00307 0.00002 -0.00012 0.00017 0.00004 -0.00302 D9 0.00165 -0.00003 0.00003 -0.00164 -0.00160 0.00004 D10 3.13889 -0.00006 0.00028 -0.00496 -0.00465 3.13423 D11 3.14040 0.00006 -0.00003 0.00310 0.00307 -3.13972 D12 -0.00555 0.00003 0.00021 -0.00022 0.00002 -0.00553 D13 -0.00838 0.00003 0.00015 0.00444 0.00457 -0.00381 D14 3.11338 0.00008 0.00042 0.00444 0.00487 3.11825 D15 3.13788 0.00006 -0.00012 0.00798 0.00781 -3.13750 D16 -0.02354 0.00011 0.00016 0.00799 0.00811 -0.01544 D17 0.88215 -0.00042 -0.00074 -0.04161 -0.04232 0.83983 D18 2.94506 -0.00036 -0.00077 -0.04276 -0.04353 2.90153 D19 -1.25249 -0.00004 -0.00087 -0.03896 -0.03987 -1.29236 D20 -2.26397 -0.00046 -0.00048 -0.04505 -0.04548 -2.30945 D21 -0.20107 -0.00040 -0.00051 -0.04621 -0.04668 -0.24775 D22 1.88457 -0.00008 -0.00062 -0.04240 -0.04303 1.84154 D23 0.00917 -0.00001 -0.00024 -0.00467 -0.00489 0.00428 D24 -3.13025 -0.00013 0.00007 -0.00770 -0.00762 -3.13787 D25 -3.11412 -0.00004 -0.00049 -0.00454 -0.00503 -3.11915 D26 0.02964 -0.00017 -0.00018 -0.00757 -0.00776 0.02188 D27 -1.87719 0.00026 0.00042 0.04891 0.04935 -1.82784 D28 0.25870 0.00038 0.00059 0.05083 0.05131 0.31001 D29 2.39393 0.00019 0.00038 0.04630 0.04656 2.44049 D30 1.24495 0.00029 0.00069 0.04884 0.04957 1.29452 D31 -2.90234 0.00041 0.00086 0.05076 0.05153 -2.85082 D32 -0.76711 0.00022 0.00064 0.04623 0.04678 -0.72034 D33 -0.00305 0.00000 0.00014 0.00199 0.00213 -0.00092 D34 3.13773 -0.00003 0.00019 0.00089 0.00108 3.13882 D35 3.13637 0.00012 -0.00017 0.00503 0.00487 3.14124 D36 -0.00604 0.00010 -0.00011 0.00393 0.00382 -0.00221 D37 0.18758 0.00026 0.00004 0.02031 0.02036 0.20794 D38 2.32196 0.00022 0.00009 0.01876 0.01884 2.34080 D39 -1.95745 0.00014 0.00008 0.01794 0.01806 -1.93939 D40 -0.23684 -0.00052 -0.00082 -0.06164 -0.06245 -0.29929 D41 2.88170 -0.00054 -0.00074 -0.05999 -0.06071 2.82099 D42 1.93535 -0.00023 -0.00065 -0.05928 -0.06000 1.87535 D43 -1.22929 -0.00025 -0.00057 -0.05762 -0.05826 -1.28755 D44 -2.41584 -0.00041 -0.00070 -0.06014 -0.06083 -2.47666 D45 0.70271 -0.00044 -0.00062 -0.05848 -0.05909 0.64362 D46 0.02192 0.00033 0.00054 0.02964 0.03017 0.05209 D47 -3.04997 0.00041 0.00033 0.02510 0.02541 -3.02456 Item Value Threshold Converged? Maximum Force 0.004760 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.181618 0.001800 NO RMS Displacement 0.033909 0.001200 NO Predicted change in Energy=-2.450546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.267678 0.232941 0.125686 2 6 0 -2.236702 1.164354 0.052689 3 6 0 -0.894518 0.750002 -0.061427 4 6 0 -0.588825 -0.617557 -0.102407 5 6 0 -1.646236 -1.554062 -0.022629 6 6 0 -2.968094 -1.136426 0.089353 7 1 0 -0.005635 2.596140 0.643514 8 1 0 -4.300990 0.562810 0.208645 9 1 0 -2.469667 2.228400 0.082394 10 6 0 0.142534 1.828809 -0.143062 11 6 0 0.781908 -1.158401 -0.249042 12 1 0 -1.419673 -2.619280 -0.050022 13 1 0 -3.770580 -1.869949 0.147100 14 1 0 0.940665 -1.537764 -1.273378 15 8 0 1.486648 1.381427 0.052504 16 8 0 3.242862 -1.000817 0.297176 17 16 0 2.218098 -0.012938 0.116710 18 1 0 0.137684 2.322153 -1.134735 19 1 0 0.931325 -2.041664 0.398717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391320 0.000000 3 C 2.436032 1.409315 0.000000 4 C 2.819863 2.432029 1.401907 0.000000 5 C 2.417530 2.782824 2.423900 1.414753 0.000000 6 C 1.402225 2.414513 2.807323 2.442728 1.390780 7 H 4.061254 2.716016 2.166860 3.350277 4.512149 8 H 1.087855 2.155797 3.422284 3.907709 3.403285 9 H 2.149547 1.089655 2.165049 3.416312 3.872477 10 C 3.774728 2.478020 1.498655 2.553673 3.828579 11 C 4.298302 3.820765 2.547078 1.480852 2.470566 12 H 3.403110 3.872206 3.409982 2.167936 1.089390 13 H 2.162293 3.401278 3.896069 3.428455 2.154398 14 H 4.775241 4.376706 3.173419 2.134781 2.873446 15 O 4.891626 3.729673 2.466097 2.885745 4.293915 16 O 6.628628 5.896895 4.506870 3.871483 4.930683 17 S 5.491291 4.608184 3.209702 2.879651 4.162638 18 H 4.189267 2.896236 2.165431 3.199283 4.409557 19 H 4.783304 4.520474 3.367318 2.142443 2.656899 6 7 8 9 10 6 C 0.000000 7 H 4.797427 0.000000 8 H 2.162925 4.772170 0.000000 9 H 3.401548 2.553731 2.478683 0.000000 10 C 4.303795 1.108807 4.633719 2.652187 0.000000 11 C 3.765304 3.938713 5.385898 4.706698 3.056707 12 H 2.148462 5.448036 4.300534 4.961856 4.715362 13 H 1.088748 5.862353 2.490670 4.300351 5.392353 14 H 4.158907 4.653936 5.838128 5.258561 3.639840 15 O 5.117194 2.012891 5.847330 4.046070 1.430049 16 O 6.215912 4.859093 7.704704 6.565589 4.220501 17 S 5.306559 3.468400 6.545108 5.196144 2.787019 18 H 4.806872 1.804932 4.960018 2.878970 1.107622 19 H 4.015051 4.737831 5.847780 5.468112 3.987014 11 12 13 14 15 11 C 0.000000 12 H 2.649667 0.000000 13 H 4.624757 2.475302 0.000000 14 H 1.103804 2.870099 4.931930 0.000000 15 O 2.652983 4.945996 6.182139 3.252343 0.000000 16 O 2.525764 4.947646 7.068683 2.838145 2.969720 17 S 1.873099 4.478191 6.270062 2.426783 1.575879 18 H 3.648799 5.293366 5.872933 3.944991 2.028351 19 H 1.105473 2.462153 4.711763 1.746397 3.485083 16 17 18 19 16 O 0.000000 17 S 1.434788 0.000000 18 H 4.768085 3.368514 0.000000 19 H 2.537100 2.418893 4.692999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.258685 0.230641 -0.146862 2 6 0 2.230463 1.164764 -0.069758 3 6 0 0.888980 0.754181 0.064464 4 6 0 0.581191 -0.612329 0.121572 5 6 0 1.635754 -1.551657 0.037413 6 6 0 2.956945 -1.137731 -0.094457 7 1 0 -0.004903 2.595662 -0.646313 8 1 0 4.291537 0.557652 -0.245399 9 1 0 2.465085 2.228023 -0.111954 10 6 0 -0.144930 1.835782 0.148941 11 6 0 -0.788683 -1.149045 0.289805 12 1 0 1.407502 -2.616123 0.077228 13 1 0 3.757259 -1.873371 -0.155323 14 1 0 -0.935651 -1.518801 1.319400 15 8 0 -1.492185 1.389373 -0.026161 16 8 0 -3.255815 -0.991425 -0.227785 17 16 0 -2.227034 -0.004031 -0.068793 18 1 0 -0.127030 2.338068 1.135964 19 1 0 -0.947687 -2.037829 -0.348044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3318280 0.6667924 0.5256587 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 338.0290451451 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 0.000111 -0.000292 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) = -0.460181317371E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134852 -0.000223872 -0.000197788 2 6 0.000429942 -0.000269923 0.000327643 3 6 -0.000318952 0.000146570 -0.000143891 4 6 -0.001050452 -0.000285692 0.000314168 5 6 0.000798537 0.000636227 0.000679402 6 6 0.000084950 0.000345942 -0.000046294 7 1 -0.000141560 0.000470424 -0.000011410 8 1 -0.000037634 0.000002870 0.000099108 9 1 0.000021224 -0.000043743 0.000038044 10 6 -0.000394526 -0.000337226 -0.000294406 11 6 -0.001158506 0.000212410 -0.000376167 12 1 0.000067457 0.000126738 -0.000116011 13 1 -0.000022987 -0.000003230 0.000016835 14 1 0.000121875 0.000208725 -0.001749207 15 8 -0.000093060 0.000360115 0.000925287 16 8 -0.000779068 0.000373285 0.001035514 17 16 0.002412873 0.000241285 -0.000645882 18 1 -0.000049394 -0.000159679 -0.000530947 19 1 -0.000025570 -0.001801226 0.000676004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002412873 RMS 0.000620553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001831816 RMS 0.000404131 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-04 DEPred=-2.45D-04 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 8.4853D-01 6.8036D-01 Trust test= 1.70D+00 RLast= 2.27D-01 DXMaxT set to 6.80D-01 ITU= 1 1 0 Eigenvalues --- 0.00061 0.01148 0.01452 0.01594 0.01751 Eigenvalues --- 0.02015 0.02039 0.02074 0.02121 0.02124 Eigenvalues --- 0.02154 0.02399 0.03831 0.05334 0.06504 Eigenvalues --- 0.07253 0.10952 0.11432 0.12220 0.12798 Eigenvalues --- 0.16000 0.16000 0.16001 0.16024 0.20618 Eigenvalues --- 0.22000 0.22497 0.23332 0.23689 0.24535 Eigenvalues --- 0.24770 0.24957 0.30005 0.31638 0.31773 Eigenvalues --- 0.32006 0.34820 0.34861 0.34879 0.34904 Eigenvalues --- 0.35703 0.38169 0.39884 0.40673 0.42481 Eigenvalues --- 0.44340 0.45798 0.46434 0.54690 0.84019 Eigenvalues --- 1.01439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.34119945D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.34083 -3.34083 Iteration 1 RMS(Cart)= 0.14856873 RMS(Int)= 0.17932251 Iteration 2 RMS(Cart)= 0.14151741 RMS(Int)= 0.09405210 Iteration 3 RMS(Cart)= 0.11760998 RMS(Int)= 0.02779349 Iteration 4 RMS(Cart)= 0.02774855 RMS(Int)= 0.02000663 Iteration 5 RMS(Cart)= 0.00123638 RMS(Int)= 0.01999566 Iteration 6 RMS(Cart)= 0.00002783 RMS(Int)= 0.01999565 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.01999565 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.01999565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 -0.00018 0.00387 0.00227 0.01142 2.64063 R2 2.64982 -0.00040 0.00243 0.00088 0.01225 2.66207 R3 2.05575 0.00004 -0.00145 -0.00267 -0.00412 2.05163 R4 2.66322 -0.00051 0.00492 -0.00430 -0.00305 2.66017 R5 2.05915 -0.00005 0.00047 -0.00053 -0.00006 2.05909 R6 2.64922 -0.00011 0.01295 0.00835 0.00402 2.65324 R7 2.83205 -0.00022 0.01409 0.00962 0.02905 2.86110 R8 2.67349 -0.00115 0.01091 -0.00431 0.00139 2.67489 R9 2.79840 0.00027 0.03330 0.01884 0.03844 2.83684 R10 2.62819 -0.00010 0.00515 0.00219 0.01106 2.63925 R11 2.05865 -0.00011 0.00122 -0.00037 0.00085 2.05950 R12 2.05744 0.00002 -0.00006 -0.00074 -0.00080 2.05664 R13 2.09534 0.00034 -0.00719 -0.01175 -0.01894 2.07640 R14 2.70240 0.00047 0.00735 0.00682 0.03344 2.73584 R15 2.09310 0.00040 -0.01259 -0.02152 -0.03411 2.05899 R16 2.08589 0.00157 -0.03849 -0.06198 -0.10048 1.98541 R17 3.53965 0.00169 0.01715 0.02577 0.02979 3.56943 R18 2.08904 0.00183 -0.02695 -0.04174 -0.06869 2.02035 R19 2.97798 0.00061 0.00632 0.01231 0.03184 3.00982 R20 2.71136 -0.00068 -0.00587 -0.01267 -0.01855 2.69281 A1 2.08758 -0.00012 0.00206 0.00294 0.00780 2.09537 A2 2.10001 0.00007 -0.00046 -0.00100 -0.00289 2.09712 A3 2.09559 0.00005 -0.00160 -0.00195 -0.00495 2.09064 A4 2.10963 0.00002 -0.00075 -0.00518 -0.01612 2.09351 A5 2.08732 0.00000 -0.00015 0.00296 0.00783 2.09514 A6 2.08624 -0.00002 0.00090 0.00221 0.00793 2.09417 A7 2.09075 -0.00004 0.00061 0.00134 0.00660 2.09735 A8 2.03957 -0.00014 0.01322 0.02841 0.08343 2.12301 A9 2.15284 0.00018 -0.01389 -0.02986 -0.09028 2.06255 A10 2.07272 0.00006 -0.00231 0.00454 0.01622 2.08894 A11 2.16640 0.00029 -0.02065 -0.04285 -0.13056 2.03584 A12 2.04391 -0.00035 0.02298 0.03825 0.11442 2.15833 A13 2.11314 0.00010 -0.00171 -0.00699 -0.02195 2.09119 A14 2.08335 -0.00015 0.00331 0.00378 0.01362 2.09697 A15 2.08670 0.00005 -0.00160 0.00321 0.00815 2.09485 A16 2.09255 -0.00002 0.00220 0.00349 0.00682 2.09937 A17 2.09335 -0.00001 -0.00220 -0.00248 -0.00524 2.08811 A18 2.09729 0.00002 0.00000 -0.00101 -0.00159 2.09570 A19 1.94663 0.00001 -0.00302 -0.00097 0.00700 1.95363 A20 2.00177 -0.00002 -0.00157 -0.01886 -0.05738 1.94439 A21 1.94590 -0.00015 0.00153 0.00607 0.01333 1.95923 A22 1.81840 -0.00012 -0.00056 -0.00645 0.01115 1.82956 A23 1.90319 0.00003 -0.00551 -0.00233 -0.01019 1.89300 A24 1.83993 0.00028 0.00929 0.02319 0.03784 1.87777 A25 1.92895 0.00016 0.00979 0.01440 0.04037 1.96932 A26 2.05674 -0.00048 -0.01572 -0.05335 -0.14477 1.91197 A27 1.93788 -0.00021 0.00983 0.01510 0.04799 1.98588 A28 1.85574 0.00018 0.00750 0.02121 0.03618 1.89192 A29 1.82320 0.00008 -0.00196 0.01276 0.00233 1.82553 A30 1.84477 0.00035 -0.00873 -0.00328 0.02913 1.87390 A31 2.37264 -0.00001 -0.00700 -0.02951 -0.09994 2.27270 A32 1.74899 -0.00018 -0.01481 -0.03686 -0.12127 1.62772 A33 1.72252 0.00005 0.00587 0.01251 0.05320 1.77572 A34 2.81100 0.00011 0.00930 0.02399 0.06759 2.87859 D1 0.00337 0.00001 -0.00404 -0.01094 -0.01257 -0.00921 D2 -3.14006 0.00002 -0.01965 -0.02447 -0.03984 3.10329 D3 -3.13626 -0.00005 0.00247 -0.00644 -0.00420 -3.14046 D4 0.00350 -0.00003 -0.01314 -0.01997 -0.03146 -0.02796 D5 -0.00292 0.00000 0.00316 0.00779 0.00936 0.00644 D6 3.14053 -0.00001 0.00664 0.00812 0.01251 -3.13015 D7 3.13671 0.00005 -0.00333 0.00330 0.00102 3.13773 D8 -0.00302 0.00004 0.00015 0.00363 0.00416 0.00114 D9 0.00004 0.00000 -0.00535 -0.00781 -0.01233 -0.01229 D10 3.13423 -0.00004 -0.01554 -0.02404 -0.03061 3.10362 D11 -3.13972 -0.00002 0.01024 0.00571 0.01492 -3.12480 D12 -0.00553 -0.00006 0.00006 -0.01051 -0.00336 -0.00889 D13 -0.00381 -0.00001 0.01528 0.02899 0.04008 0.03627 D14 3.11825 -0.00003 0.01628 0.02617 0.04683 -3.11810 D15 -3.13750 0.00003 0.02609 0.04605 0.05698 -3.08052 D16 -0.01544 0.00001 0.02709 0.04323 0.06373 0.04829 D17 0.83983 -0.00030 -0.14139 -0.35794 -0.49690 0.34293 D18 2.90153 -0.00047 -0.14542 -0.38011 -0.51639 2.38515 D19 -1.29236 -0.00023 -0.13321 -0.35858 -0.49841 -1.79077 D20 -2.30945 -0.00034 -0.15193 -0.37463 -0.51440 -2.82385 D21 -0.24775 -0.00051 -0.15597 -0.39681 -0.53389 -0.78164 D22 1.84154 -0.00027 -0.14375 -0.37528 -0.51590 1.32563 D23 0.00428 0.00002 -0.01634 -0.03245 -0.04319 -0.03891 D24 -3.13787 -0.00005 -0.02546 -0.04113 -0.06313 3.08219 D25 -3.11915 0.00003 -0.01680 -0.02894 -0.04763 3.11640 D26 0.02188 -0.00004 -0.02592 -0.03762 -0.06756 -0.04568 D27 -1.82784 0.00045 0.16486 0.45413 0.61620 -1.21164 D28 0.31001 0.00046 0.17141 0.45411 0.58773 0.89774 D29 2.44049 0.00038 0.15555 0.42077 0.55465 2.99515 D30 1.29452 0.00044 0.16559 0.45102 0.62210 1.91662 D31 -2.85082 0.00045 0.17214 0.45100 0.59363 -2.25719 D32 -0.72034 0.00037 0.15628 0.41766 0.56055 -0.15979 D33 -0.00092 -0.00001 0.00711 0.01408 0.01857 0.01765 D34 3.13882 0.00000 0.00362 0.01375 0.01541 -3.12896 D35 3.14124 0.00005 0.01626 0.02277 0.03848 -3.10347 D36 -0.00221 0.00006 0.01277 0.02244 0.03532 0.03310 D37 0.20794 0.00032 0.06802 0.20882 0.26815 0.47609 D38 2.34080 0.00023 0.06293 0.19198 0.25154 2.59234 D39 -1.93939 0.00033 0.06032 0.19609 0.26111 -1.67828 D40 -0.29929 -0.00043 -0.20863 -0.52160 -0.71156 -1.01085 D41 2.82099 -0.00057 -0.20282 -0.52646 -0.71505 2.10594 D42 1.87535 -0.00041 -0.20046 -0.52282 -0.73054 1.14481 D43 -1.28755 -0.00054 -0.19465 -0.52769 -0.73403 -2.02159 D44 -2.47666 -0.00010 -0.20321 -0.50120 -0.69866 3.10786 D45 0.64362 -0.00023 -0.19741 -0.50606 -0.70215 -0.05853 D46 0.05209 0.00014 0.10079 0.21740 0.29485 0.34695 D47 -3.02456 0.00058 0.08491 0.23666 0.32345 -2.70111 Item Value Threshold Converged? Maximum Force 0.001832 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 1.857324 0.001800 NO RMS Displacement 0.411113 0.001200 NO Predicted change in Energy=-2.951265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.214846 0.206866 0.379247 2 6 0 -2.209263 1.155438 0.175194 3 6 0 -0.902555 0.737588 -0.140296 4 6 0 -0.603109 -0.630796 -0.236086 5 6 0 -1.630913 -1.587522 -0.057478 6 6 0 -2.924459 -1.166293 0.258562 7 1 0 -0.028362 2.728144 -0.013939 8 1 0 -4.224027 0.525410 0.621679 9 1 0 -2.442028 2.218319 0.233357 10 6 0 0.204520 1.732713 -0.416697 11 6 0 0.821651 -0.988096 -0.545884 12 1 0 -1.418855 -2.648920 -0.184831 13 1 0 -3.715253 -1.898855 0.408399 14 1 0 1.101944 -0.733632 -1.525943 15 8 0 1.436984 1.347293 0.237860 16 8 0 2.644137 -1.183929 1.280030 17 16 0 1.973011 -0.093400 0.654822 18 1 0 0.414128 1.831659 -1.481329 19 1 0 1.030420 -2.033807 -0.468883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397363 0.000000 3 C 2.428638 1.407700 0.000000 4 C 2.810958 2.437112 1.404037 0.000000 5 C 2.432982 2.812909 2.437930 1.415489 0.000000 6 C 1.408707 2.430821 2.805699 2.433126 1.396631 7 H 4.082293 2.695460 2.177726 3.414990 4.603807 8 H 1.085674 2.157674 3.414352 3.896617 3.413207 9 H 2.159740 1.089623 2.168446 3.423369 3.902169 10 C 3.828029 2.551457 1.514030 2.504208 3.810750 11 C 4.310117 3.781684 2.472928 1.501192 2.571560 12 H 3.420421 3.902243 3.425929 2.177360 1.089840 13 H 2.164559 3.413370 3.893991 3.421809 2.158343 14 H 4.811337 4.174512 2.846493 2.140447 3.217767 15 O 4.791669 3.651829 2.447077 2.880874 4.255861 16 O 6.088794 5.499891 4.276515 3.626178 4.497540 17 S 5.203841 4.391020 3.097037 2.778291 3.965859 18 H 4.389892 3.175456 2.174630 2.940933 4.230880 19 H 4.874652 4.591478 3.394849 2.165884 2.729674 6 7 8 9 10 6 C 0.000000 7 H 4.860892 0.000000 8 H 2.163930 4.781176 0.000000 9 H 3.418914 2.479286 2.488423 0.000000 10 C 4.318648 1.098786 4.706148 2.768141 0.000000 11 C 3.835652 3.849146 5.395625 4.641111 2.792909 12 H 2.159079 5.556572 4.312287 4.991170 4.678442 13 H 1.088325 5.931327 2.486242 4.313103 5.406818 14 H 4.425334 3.943050 5.879068 4.936486 2.849325 15 O 5.033957 2.029135 5.733223 3.975606 1.447743 16 O 5.661534 4.911305 7.108230 6.208051 4.163822 17 S 5.029248 3.523329 6.227945 5.001425 2.758695 18 H 4.812598 1.775589 5.257509 3.353697 1.089572 19 H 4.113736 4.899405 5.945430 5.534584 3.856359 11 12 13 14 15 11 C 0.000000 12 H 2.812217 0.000000 13 H 4.724789 2.487561 0.000000 14 H 1.050634 3.438218 5.320226 0.000000 15 O 2.539080 4.929930 6.091970 2.748364 0.000000 16 O 2.587231 4.560693 6.458537 3.233359 2.991726 17 S 1.888864 4.329025 5.973000 2.434008 1.592727 18 H 2.998692 5.011619 5.877039 2.656276 2.058265 19 H 1.069124 2.541260 4.827965 1.677184 3.478019 16 17 18 19 16 O 0.000000 17 S 1.424973 0.000000 18 H 4.657447 3.270950 0.000000 19 H 2.526870 2.432359 4.043105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.096109 0.184929 -0.498121 2 6 0 2.115810 1.162517 -0.308493 3 6 0 0.842459 0.797724 0.168081 4 6 0 0.549641 -0.548328 0.439598 5 6 0 1.554378 -1.531536 0.274029 6 6 0 2.814581 -1.163279 -0.202262 7 1 0 -0.034676 2.773539 -0.095129 8 1 0 4.079629 0.462656 -0.864517 9 1 0 2.344913 2.209812 -0.503332 10 6 0 -0.232163 1.830706 0.433450 11 6 0 -0.841636 -0.852080 0.914638 12 1 0 1.352237 -2.570103 0.535314 13 1 0 3.586499 -1.917584 -0.342327 14 1 0 -1.030341 -0.489232 1.882400 15 8 0 -1.520359 1.391897 -0.060469 16 8 0 -2.824198 -1.222263 -0.705911 17 16 0 -2.095911 -0.078754 -0.267126 18 1 0 -0.343120 2.047270 1.495503 19 1 0 -1.059183 -1.897284 0.971628 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0509452 0.7251018 0.5836895 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4535325608 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999527 0.028885 0.005769 -0.008878 Ang= 3.53 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) = -0.462599766651E-01 A.U. after 19 cycles NFock= 18 Conv=0.68D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005635666 -0.002852073 -0.001354636 2 6 0.001902170 -0.003515414 -0.002081773 3 6 0.001533273 0.006464632 -0.001969243 4 6 0.008011346 -0.005675063 -0.002779432 5 6 0.005091048 0.006169259 0.000024121 6 6 0.003868918 0.004919885 -0.000770534 7 1 0.000928484 0.003275687 0.002546729 8 1 -0.000723204 0.000246056 0.000326686 9 1 0.000475961 -0.000805223 0.001030960 10 6 -0.006808765 -0.005794260 0.009406517 11 6 -0.023601027 -0.002680804 0.023746019 12 1 0.000905370 0.001517275 0.001328320 13 1 0.000101116 -0.000039838 -0.000208866 14 1 0.006019790 0.010040919 -0.024132448 15 8 -0.008529150 0.007955026 0.004852910 16 8 -0.001935980 -0.002910120 0.003553210 17 16 0.004711672 0.004182042 -0.009305808 18 1 0.002152327 -0.001456159 -0.007048526 19 1 0.000260985 -0.019041826 0.002835794 ------------------------------------------------------------------- Cartesian Forces: Max 0.024132448 RMS 0.007371507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026549283 RMS 0.004680208 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= -2.42D-04 DEPred=-2.95D-03 R= 8.19D-02 Trust test= 8.19D-02 RLast= 2.70D+00 DXMaxT set to 3.40D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.01283 0.01533 0.01595 0.01737 Eigenvalues --- 0.02017 0.02040 0.02077 0.02122 0.02124 Eigenvalues --- 0.02154 0.02650 0.04719 0.06013 0.06800 Eigenvalues --- 0.07314 0.09737 0.10019 0.11899 0.12368 Eigenvalues --- 0.15994 0.15999 0.16000 0.16021 0.19074 Eigenvalues --- 0.21647 0.21999 0.22358 0.22650 0.23707 Eigenvalues --- 0.24657 0.24885 0.30085 0.30981 0.31650 Eigenvalues --- 0.32018 0.34819 0.34863 0.34881 0.34906 Eigenvalues --- 0.35794 0.38922 0.39481 0.40923 0.42361 Eigenvalues --- 0.44337 0.45807 0.46459 0.54425 0.90463 Eigenvalues --- 1.01895 RFO step: Lambda=-2.15817053D-03 EMin= 2.05466146D-03 Quartic linear search produced a step of -0.35300. Iteration 1 RMS(Cart)= 0.11327897 RMS(Int)= 0.00826925 Iteration 2 RMS(Cart)= 0.00867419 RMS(Int)= 0.00555088 Iteration 3 RMS(Cart)= 0.00003236 RMS(Int)= 0.00555080 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00555080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64063 -0.00500 -0.00403 -0.00189 -0.00736 2.63328 R2 2.66207 -0.00574 -0.00432 -0.00365 -0.01052 2.65155 R3 2.05163 0.00082 0.00145 0.00030 0.00175 2.05338 R4 2.66017 -0.00663 0.00108 -0.00204 0.00014 2.66031 R5 2.05909 -0.00083 0.00002 -0.00067 -0.00065 2.05844 R6 2.65324 0.00308 -0.00142 0.01325 0.01664 2.66989 R7 2.86110 -0.00807 -0.01026 -0.00243 -0.01399 2.84711 R8 2.67489 -0.01261 -0.00049 -0.00315 -0.00223 2.67265 R9 2.83684 -0.01718 -0.01357 -0.00077 -0.01069 2.82615 R10 2.63925 -0.00511 -0.00390 -0.00113 -0.00617 2.63308 R11 2.05950 -0.00146 -0.00030 -0.00083 -0.00113 2.05837 R12 2.05664 -0.00008 0.00028 -0.00008 0.00020 2.05684 R13 2.07640 0.00370 0.00668 0.00085 0.00753 2.08394 R14 2.73584 -0.00465 -0.01180 -0.00070 -0.01767 2.71817 R15 2.05899 0.00717 0.01204 0.00343 0.01547 2.07446 R16 1.98541 0.02655 0.03547 0.01976 0.05523 2.04064 R17 3.56943 0.00265 -0.01052 0.01486 0.00777 3.57721 R18 2.02035 0.01888 0.02425 0.01187 0.03612 2.05647 R19 3.00982 0.00539 -0.01124 0.00980 -0.00506 3.00476 R20 2.69281 0.00287 0.00655 -0.00118 0.00537 2.69817 A1 2.09537 0.00031 -0.00275 0.00238 -0.00113 2.09424 A2 2.09712 -0.00017 0.00102 -0.00079 0.00059 2.09771 A3 2.09064 -0.00014 0.00175 -0.00152 0.00059 2.09123 A4 2.09351 -0.00049 0.00569 -0.00165 0.00701 2.10051 A5 2.09514 0.00033 -0.00276 0.00054 -0.00373 2.09142 A6 2.09417 0.00018 -0.00280 0.00129 -0.00298 2.09119 A7 2.09735 -0.00150 -0.00233 -0.00090 -0.00490 2.09245 A8 2.12301 -0.00258 -0.02945 0.00606 -0.03563 2.08737 A9 2.06255 0.00410 0.03187 -0.00440 0.04073 2.10328 A10 2.08894 0.00076 -0.00573 -0.00065 -0.01013 2.07881 A11 2.03584 0.00526 0.04609 -0.00554 0.05909 2.09494 A12 2.15833 -0.00602 -0.04039 0.00652 -0.04895 2.10939 A13 2.09119 0.00013 0.00775 -0.00178 0.00959 2.10078 A14 2.09697 -0.00101 -0.00481 0.00047 -0.00613 2.09084 A15 2.09485 0.00087 -0.00288 0.00134 -0.00334 2.09151 A16 2.09937 0.00081 -0.00241 0.00291 0.00008 2.09945 A17 2.08811 -0.00027 0.00185 -0.00183 0.00022 2.08833 A18 2.09570 -0.00054 0.00056 -0.00105 -0.00029 2.09540 A19 1.95363 0.00207 -0.00247 0.00852 0.00280 1.95643 A20 1.94439 -0.00322 0.02026 -0.01216 0.01978 1.96416 A21 1.95923 0.00021 -0.00471 0.00064 -0.00615 1.95307 A22 1.82956 -0.00080 -0.00394 0.00112 -0.00742 1.82214 A23 1.89300 0.00086 0.00360 0.00542 0.00985 1.90286 A24 1.87777 0.00087 -0.01336 -0.00360 -0.01985 1.85793 A25 1.96932 -0.00078 -0.01425 -0.00605 -0.02498 1.94434 A26 1.91197 -0.00629 0.05110 -0.02798 0.04519 1.95717 A27 1.98588 0.00099 -0.01694 0.01358 -0.00996 1.97592 A28 1.89192 0.00053 -0.01277 -0.00747 -0.02251 1.86941 A29 1.82553 0.00150 -0.00082 0.01340 0.01575 1.84128 A30 1.87390 0.00469 -0.01028 0.01657 -0.00558 1.86832 A31 2.27270 -0.00345 0.03528 -0.01414 0.03827 2.31097 A32 1.62772 0.00618 0.04281 0.00439 0.06548 1.69320 A33 1.77572 -0.00376 -0.01878 -0.00535 -0.03436 1.74136 A34 2.87859 -0.00257 -0.02386 -0.00163 -0.03478 2.84381 D1 -0.00921 0.00026 0.00444 0.00725 0.01089 0.00168 D2 3.10329 0.00128 0.01406 0.01466 0.02730 3.13059 D3 -3.14046 -0.00035 0.00148 -0.00102 0.00052 -3.13994 D4 -0.02796 0.00067 0.01111 0.00639 0.01693 -0.01103 D5 0.00644 -0.00024 -0.00330 -0.00135 -0.00417 0.00227 D6 -3.13015 -0.00037 -0.00441 -0.00662 -0.01032 -3.14047 D7 3.13773 0.00036 -0.00036 0.00689 0.00616 -3.13929 D8 0.00114 0.00023 -0.00147 0.00162 0.00001 0.00115 D9 -0.01229 0.00043 0.00435 -0.00391 0.00024 -0.01205 D10 3.10362 0.00158 0.01081 0.03150 0.03928 -3.14028 D11 -3.12480 -0.00059 -0.00527 -0.01130 -0.01616 -3.14097 D12 -0.00889 0.00056 0.00119 0.02410 0.02288 0.01399 D13 0.03627 -0.00100 -0.01415 -0.00518 -0.01801 0.01826 D14 -3.11810 -0.00082 -0.01653 0.02217 0.00612 -3.11199 D15 -3.08052 -0.00202 -0.02011 -0.03953 -0.05630 -3.13682 D16 0.04829 -0.00184 -0.02250 -0.01217 -0.03217 0.01612 D17 0.34293 0.00061 0.17541 -0.07116 0.10365 0.44658 D18 2.38515 -0.00116 0.18229 -0.07218 0.10920 2.49434 D19 -1.79077 -0.00218 0.17594 -0.08500 0.09324 -1.69753 D20 -2.82385 0.00167 0.18158 -0.03639 0.14228 -2.68157 D21 -0.78164 -0.00011 0.18846 -0.03741 0.14783 -0.63380 D22 1.32563 -0.00113 0.18212 -0.05023 0.13187 1.45751 D23 -0.03891 0.00098 0.01525 0.01106 0.02449 -0.01442 D24 3.08219 0.00106 0.02228 0.01292 0.03403 3.11622 D25 3.11640 0.00069 0.01681 -0.01823 -0.00067 3.11573 D26 -0.04568 0.00077 0.02385 -0.01636 0.00886 -0.03682 D27 -1.21164 0.00171 -0.21752 0.06815 -0.14916 -1.36080 D28 0.89774 -0.00256 -0.20747 0.03496 -0.16347 0.73428 D29 2.99515 -0.00041 -0.19579 0.04518 -0.14461 2.85054 D30 1.91662 0.00195 -0.21960 0.09664 -0.12427 1.79234 D31 -2.25719 -0.00232 -0.20955 0.06345 -0.13858 -2.39577 D32 -0.15979 -0.00016 -0.19788 0.07367 -0.11972 -0.27951 D33 0.01765 -0.00033 -0.00656 -0.00773 -0.01346 0.00420 D34 -3.12896 -0.00020 -0.00544 -0.00244 -0.00728 -3.13624 D35 -3.10347 -0.00039 -0.01358 -0.00958 -0.02296 -3.12643 D36 0.03310 -0.00026 -0.01247 -0.00429 -0.01679 0.01631 D37 0.47609 0.00000 -0.09466 0.05187 -0.04078 0.43530 D38 2.59234 0.00023 -0.08879 0.05619 -0.03114 2.56120 D39 -1.67828 0.00121 -0.09217 0.06129 -0.03201 -1.71029 D40 -1.01085 0.00413 0.25118 -0.02342 0.22594 -0.78491 D41 2.10594 0.00242 0.25242 -0.05119 0.19722 2.30316 D42 1.14481 -0.00048 0.25788 -0.05347 0.20846 1.35327 D43 -2.02159 -0.00219 0.25912 -0.08123 0.17974 -1.84185 D44 3.10786 0.00380 0.24663 -0.03342 0.21337 -2.96195 D45 -0.05853 0.00209 0.24786 -0.06118 0.18464 0.12611 D46 0.34695 -0.00229 -0.10408 -0.01869 -0.11728 0.22967 D47 -2.70111 0.00335 -0.11418 0.08582 -0.03013 -2.73124 Item Value Threshold Converged? Maximum Force 0.026549 0.000450 NO RMS Force 0.004680 0.000300 NO Maximum Displacement 0.447911 0.001800 NO RMS Displacement 0.115285 0.001200 NO Predicted change in Energy=-3.951221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.230298 0.216870 0.310236 2 6 0 -2.220170 1.159716 0.130120 3 6 0 -0.902747 0.746968 -0.145314 4 6 0 -0.598716 -0.630447 -0.225450 5 6 0 -1.635963 -1.575387 -0.048043 6 6 0 -2.936275 -1.152103 0.219342 7 1 0 -0.056184 2.724189 0.186142 8 1 0 -4.246574 0.538398 0.521204 9 1 0 -2.453377 2.221993 0.191058 10 6 0 0.176585 1.780816 -0.335367 11 6 0 0.806911 -1.073087 -0.480225 12 1 0 -1.418757 -2.639518 -0.131056 13 1 0 -3.729723 -1.883780 0.359946 14 1 0 1.069489 -0.970657 -1.522654 15 8 0 1.438700 1.368310 0.217695 16 8 0 2.852341 -1.123721 1.053792 17 16 0 2.063621 -0.063777 0.512416 18 1 0 0.357138 1.993924 -1.396996 19 1 0 0.977122 -2.120524 -0.239059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393470 0.000000 3 C 2.430231 1.407774 0.000000 4 C 2.816049 2.441358 1.412844 0.000000 5 C 2.425377 2.802468 2.437293 1.414308 0.000000 6 C 1.403138 2.421832 2.806185 2.436010 1.393368 7 H 4.046856 2.670871 2.176220 3.423059 4.586600 8 H 1.086603 2.155295 3.415981 3.902635 3.406966 9 H 2.153678 1.089280 2.166402 3.427778 3.891713 10 C 3.803890 2.519301 1.506625 2.535224 3.825177 11 C 4.311365 3.810662 2.519463 1.495535 2.531150 12 H 3.411065 3.891613 3.425603 2.172036 1.089240 13 H 2.159775 3.405060 3.894601 3.422972 2.155317 14 H 4.822642 4.253470 2.955844 2.140418 3.140008 15 O 4.809772 3.665857 2.449533 2.888333 4.264917 16 O 6.272842 5.638938 4.363258 3.713431 4.643588 17 S 5.305207 4.471460 3.144719 2.820213 4.035592 18 H 4.352270 3.109744 2.170004 3.028779 4.304893 19 H 4.844328 4.595535 3.430044 2.168819 2.676168 6 7 8 9 10 6 C 0.000000 7 H 4.829250 0.000000 8 H 2.160046 4.738072 0.000000 9 H 3.408593 2.449236 2.481743 0.000000 10 C 4.312726 1.102771 4.673505 2.718171 0.000000 11 C 3.808815 3.950731 5.397912 4.683764 2.926270 12 H 2.153611 5.543155 4.303619 4.980811 4.703850 13 H 1.088431 5.895632 2.481952 4.302901 5.401107 14 H 4.371912 4.223625 5.891955 5.053751 3.126904 15 O 5.049047 2.018435 5.753539 3.984688 1.438393 16 O 5.848520 4.900892 7.310328 6.331568 4.186379 17 S 5.125359 3.517497 6.338869 5.072602 2.771673 18 H 4.832866 1.791772 5.195403 3.236190 1.097757 19 H 4.057419 4.971897 5.910572 5.550745 3.983790 11 12 13 14 15 11 C 0.000000 12 H 2.743943 0.000000 13 H 4.684459 2.480481 0.000000 14 H 1.079861 3.303485 5.235496 0.000000 15 O 2.616613 4.934508 6.108102 2.938689 0.000000 16 O 2.557255 4.684419 6.662032 3.136888 2.984570 17 S 1.892977 4.378979 6.074413 2.439721 1.590051 18 H 3.232541 5.121053 5.901344 3.051552 2.041665 19 H 1.088236 2.453825 4.750710 1.725787 3.548751 16 17 18 19 16 O 0.000000 17 S 1.427812 0.000000 18 H 4.685308 3.285129 0.000000 19 H 2.486267 2.444463 4.319013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.148968 0.200156 -0.415178 2 6 0 2.159715 1.163206 -0.226308 3 6 0 0.864601 0.783563 0.174165 4 6 0 0.560754 -0.581975 0.371934 5 6 0 1.577242 -1.547198 0.183889 6 6 0 2.855947 -1.156319 -0.208035 7 1 0 0.005195 2.741681 -0.229728 8 1 0 4.148163 0.496243 -0.722826 9 1 0 2.392848 2.216395 -0.377875 10 6 0 -0.192478 1.838769 0.371755 11 6 0 -0.824006 -0.991977 0.760477 12 1 0 1.361708 -2.600879 0.356358 13 1 0 3.633106 -1.903828 -0.356139 14 1 0 -1.007384 -0.815499 1.809919 15 8 0 -1.494404 1.401853 -0.056107 16 8 0 -2.978661 -1.127507 -0.610160 17 16 0 -2.146540 -0.040789 -0.203631 18 1 0 -0.292090 2.126157 1.426533 19 1 0 -1.016844 -2.051762 0.605797 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1236346 0.7047181 0.5622454 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3294805178 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.015347 -0.002785 0.004632 Ang= -1.86 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) = -0.496434772865E-01 A.U. after 18 cycles NFock= 17 Conv=0.96D-08 -V/T= 0.9986 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 0.001331184 -0.001283726 -0.000294626 2 6 0.003592109 -0.001609477 -0.001816387 3 6 0.002524498 -0.002906305 0.000754985 4 6 0.005377586 0.001039584 0.001425588 5 6 0.005342985 0.004297597 -0.000775784 6 6 0.001062010 0.001432292 -0.000265368 7 1 0.000166678 0.001943419 0.001185014 8 1 -0.000689897 0.000322723 0.000127482 9 1 0.000267584 -0.000203953 0.000429846 10 6 -0.004469919 -0.005851436 0.002010912 11 6 -0.014938502 0.007203602 0.008687512 12 1 0.000601284 0.000704572 0.000627682 13 1 -0.000105308 -0.000352976 -0.000141818 14 1 0.002629105 0.002796865 -0.010849146 15 8 -0.003095274 0.000756099 0.004592231 16 8 -0.000392911 -0.001967240 0.004261056 17 16 0.000711392 0.001731641 -0.008135293 18 1 0.000668897 -0.000118608 -0.004207337 19 1 -0.000583501 -0.007934671 0.002383451 ------------------------------------------------------------------- Cartesian Forces: Max 0.014938502 RMS 0.003928258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013501590 RMS 0.002574058 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.38D-03 DEPred=-3.95D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 5.7212D-01 2.1470D+00 Trust test= 8.56D-01 RLast= 7.16D-01 DXMaxT set to 5.72D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.01236 0.01540 0.01628 0.01685 Eigenvalues --- 0.02013 0.02039 0.02075 0.02121 0.02124 Eigenvalues --- 0.02153 0.02376 0.04478 0.05875 0.06488 Eigenvalues --- 0.07254 0.10059 0.10478 0.12025 0.12497 Eigenvalues --- 0.15999 0.16000 0.16001 0.16023 0.19706 Eigenvalues --- 0.22000 0.22162 0.22324 0.22800 0.23442 Eigenvalues --- 0.24634 0.24904 0.29799 0.31249 0.31683 Eigenvalues --- 0.31967 0.33768 0.34825 0.34880 0.34895 Eigenvalues --- 0.34914 0.36938 0.39273 0.40686 0.42870 Eigenvalues --- 0.44006 0.45806 0.46398 0.53500 0.71258 Eigenvalues --- 1.01234 RFO step: Lambda=-1.70246926D-03 EMin= 3.67116314D-03 Quartic linear search produced a step of 0.16289. Iteration 1 RMS(Cart)= 0.01990594 RMS(Int)= 0.00104647 Iteration 2 RMS(Cart)= 0.00074246 RMS(Int)= 0.00051549 Iteration 3 RMS(Cart)= 0.00000723 RMS(Int)= 0.00051546 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00097 -0.00120 0.00216 0.00103 2.63430 R2 2.65155 -0.00209 -0.00171 -0.00162 -0.00318 2.64837 R3 2.05338 0.00077 0.00029 0.00174 0.00203 2.05541 R4 2.66031 -0.00439 0.00002 -0.00397 -0.00404 2.65627 R5 2.05844 -0.00023 -0.00011 -0.00005 -0.00016 2.05828 R6 2.66989 -0.00673 0.00271 -0.00398 -0.00176 2.66813 R7 2.84711 -0.00590 -0.00228 -0.00935 -0.01201 2.83510 R8 2.67265 -0.00808 -0.00036 -0.00611 -0.00653 2.66612 R9 2.82615 -0.01350 -0.00174 -0.01596 -0.01766 2.80849 R10 2.63308 -0.00160 -0.00100 0.00177 0.00085 2.63394 R11 2.05837 -0.00062 -0.00018 -0.00036 -0.00055 2.05782 R12 2.05684 0.00030 0.00003 0.00112 0.00115 2.05799 R13 2.08394 0.00219 0.00123 0.00268 0.00391 2.08784 R14 2.71817 -0.00148 -0.00288 0.00166 -0.00105 2.71711 R15 2.07446 0.00416 0.00252 0.00754 0.01006 2.08452 R16 2.04064 0.01138 0.00900 0.02038 0.02938 2.07002 R17 3.57721 -0.00110 0.00127 0.00176 0.00311 3.58032 R18 2.05647 0.00807 0.00588 0.01063 0.01651 2.07298 R19 3.00476 -0.00043 -0.00082 0.00536 0.00489 3.00965 R20 2.69817 0.00286 0.00087 0.00122 0.00210 2.70027 A1 2.09424 -0.00127 -0.00018 -0.00111 -0.00129 2.09295 A2 2.09771 0.00053 0.00010 0.00034 0.00043 2.09814 A3 2.09123 0.00074 0.00010 0.00077 0.00086 2.09210 A4 2.10051 -0.00006 0.00114 -0.00015 0.00074 2.10125 A5 2.09142 0.00017 -0.00061 0.00015 -0.00035 2.09107 A6 2.09119 -0.00010 -0.00049 0.00003 -0.00035 2.09084 A7 2.09245 0.00021 -0.00080 0.00068 0.00013 2.09258 A8 2.08737 -0.00141 -0.00580 0.00663 0.00178 2.08915 A9 2.10328 0.00120 0.00663 -0.00729 -0.00197 2.10132 A10 2.07881 0.00164 -0.00165 0.00143 -0.00016 2.07864 A11 2.09494 0.00298 0.00963 -0.00215 0.00661 2.10154 A12 2.10939 -0.00462 -0.00797 0.00084 -0.00639 2.10299 A13 2.10078 0.00049 0.00156 0.00022 0.00158 2.10236 A14 2.09084 -0.00087 -0.00100 -0.00125 -0.00215 2.08869 A15 2.09151 0.00038 -0.00054 0.00102 0.00058 2.09209 A16 2.09945 -0.00100 0.00001 -0.00091 -0.00088 2.09857 A17 2.08833 0.00072 0.00004 0.00100 0.00103 2.08936 A18 2.09540 0.00028 -0.00005 -0.00008 -0.00014 2.09526 A19 1.95643 0.00070 0.00046 0.00353 0.00438 1.96081 A20 1.96416 -0.00157 0.00322 -0.01239 -0.01008 1.95409 A21 1.95307 0.00006 -0.00100 0.00360 0.00257 1.95565 A22 1.82214 -0.00048 -0.00121 -0.00215 -0.00290 1.81924 A23 1.90286 0.00026 0.00160 0.00369 0.00521 1.90807 A24 1.85793 0.00105 -0.00323 0.00363 0.00050 1.85843 A25 1.94434 0.00030 -0.00407 0.00831 0.00479 1.94913 A26 1.95717 -0.00149 0.00736 -0.01844 -0.01225 1.94491 A27 1.97592 -0.00101 -0.00162 -0.00337 -0.00502 1.97090 A28 1.86941 0.00043 -0.00367 -0.00141 -0.00498 1.86443 A29 1.84128 0.00084 0.00257 0.01303 0.01545 1.85673 A30 1.86832 0.00116 -0.00091 0.00358 0.00326 1.87158 A31 2.31097 -0.00208 0.00623 -0.01161 -0.00624 2.30473 A32 1.69320 0.00020 0.01067 -0.00234 0.00584 1.69905 A33 1.74136 0.00113 -0.00560 0.00320 -0.00413 1.73723 A34 2.84381 -0.00155 -0.00566 -0.00896 -0.01507 2.82874 D1 0.00168 -0.00004 0.00177 0.00226 0.00405 0.00573 D2 3.13059 0.00024 0.00445 0.00500 0.00948 3.14007 D3 -3.13994 -0.00010 0.00008 0.00259 0.00266 -3.13728 D4 -0.01103 0.00018 0.00276 0.00533 0.00809 -0.00294 D5 0.00227 -0.00009 -0.00068 -0.00377 -0.00447 -0.00220 D6 -3.14047 -0.00001 -0.00168 0.00040 -0.00132 3.14140 D7 -3.13929 -0.00002 0.00100 -0.00410 -0.00309 3.14080 D8 0.00115 0.00006 0.00000 0.00007 0.00007 0.00122 D9 -0.01205 0.00026 0.00004 0.00546 0.00552 -0.00654 D10 -3.14028 -0.00012 0.00640 0.00316 0.00959 -3.13070 D11 -3.14097 -0.00002 -0.00263 0.00271 0.00009 -3.14088 D12 0.01399 -0.00041 0.00373 0.00041 0.00416 0.01815 D13 0.01826 -0.00033 -0.00293 -0.01151 -0.01447 0.00379 D14 -3.11199 -0.00089 0.00100 -0.02323 -0.02194 -3.13393 D15 -3.13682 0.00003 -0.00917 -0.00908 -0.01854 3.12782 D16 0.01612 -0.00053 -0.00524 -0.02080 -0.02601 -0.00989 D17 0.44658 0.00036 0.01688 -0.03026 -0.01330 0.43328 D18 2.49434 -0.00083 0.01779 -0.03893 -0.02079 2.47355 D19 -1.69753 -0.00054 0.01519 -0.04039 -0.02537 -1.72290 D20 -2.68157 -0.00002 0.02318 -0.03264 -0.00923 -2.69079 D21 -0.63380 -0.00121 0.02408 -0.04131 -0.01671 -0.65052 D22 1.45751 -0.00092 0.02148 -0.04277 -0.02129 1.43621 D23 -0.01442 0.00021 0.00399 0.01007 0.01412 -0.00030 D24 3.11622 0.00024 0.00554 0.00860 0.01419 3.13040 D25 3.11573 0.00083 -0.00011 0.02187 0.02168 3.13741 D26 -0.03682 0.00086 0.00144 0.02040 0.02175 -0.01507 D27 -1.36080 0.00133 -0.02430 0.06066 0.03616 -1.32464 D28 0.73428 0.00106 -0.02663 0.05196 0.02473 0.75901 D29 2.85054 0.00073 -0.02355 0.04038 0.01633 2.86687 D30 1.79234 0.00071 -0.02024 0.04873 0.02854 1.82088 D31 -2.39577 0.00045 -0.02257 0.04003 0.01711 -2.37866 D32 -0.27951 0.00012 -0.01950 0.02844 0.00871 -0.27080 D33 0.00420 -0.00002 -0.00219 -0.00248 -0.00471 -0.00051 D34 -3.13624 -0.00010 -0.00119 -0.00666 -0.00787 3.13907 D35 -3.12643 -0.00004 -0.00374 -0.00099 -0.00476 -3.13119 D36 0.01631 -0.00012 -0.00273 -0.00518 -0.00793 0.00839 D37 0.43530 0.00065 -0.00664 0.07394 0.06673 0.50203 D38 2.56120 0.00031 -0.00507 0.06992 0.06461 2.62581 D39 -1.71029 0.00083 -0.00521 0.07465 0.06939 -1.64090 D40 -0.78491 0.00035 0.03680 -0.02365 0.01365 -0.77126 D41 2.30316 -0.00101 0.03212 -0.06919 -0.03830 2.26486 D42 1.35327 0.00008 0.03396 -0.02576 0.00874 1.36202 D43 -1.84185 -0.00128 0.02928 -0.07129 -0.04321 -1.88505 D44 -2.96195 0.00177 0.03475 -0.00985 0.02562 -2.93633 D45 0.12611 0.00041 0.03008 -0.05538 -0.02633 0.09978 D46 0.22967 -0.00135 -0.01910 -0.03862 -0.05832 0.17135 D47 -2.73124 0.00234 -0.00491 0.11119 0.10508 -2.62615 Item Value Threshold Converged? Maximum Force 0.013502 0.000450 NO RMS Force 0.002574 0.000300 NO Maximum Displacement 0.072342 0.001800 NO RMS Displacement 0.020136 0.001200 NO Predicted change in Energy=-1.004293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.225906 0.214519 0.306789 2 6 0 -2.218155 1.159738 0.121663 3 6 0 -0.900648 0.750990 -0.148368 4 6 0 -0.592380 -0.624717 -0.225185 5 6 0 -1.621611 -1.570256 -0.032477 6 6 0 -2.924961 -1.152118 0.230524 7 1 0 -0.063382 2.731766 0.179356 8 1 0 -4.245195 0.534105 0.511621 9 1 0 -2.454285 2.221434 0.179900 10 6 0 0.174565 1.781214 -0.331035 11 6 0 0.798654 -1.069721 -0.500409 12 1 0 -1.396424 -2.633522 -0.100054 13 1 0 -3.714799 -1.887670 0.375872 14 1 0 1.062926 -0.942212 -1.555786 15 8 0 1.420726 1.367582 0.254934 16 8 0 2.814059 -1.143558 1.068386 17 16 0 2.056689 -0.071100 0.504434 18 1 0 0.380521 1.980455 -1.396245 19 1 0 0.962732 -2.128750 -0.266133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394013 0.000000 3 C 2.429361 1.405638 0.000000 4 C 2.814742 2.438796 1.411913 0.000000 5 C 2.423692 2.798658 2.433393 1.410850 0.000000 6 C 1.401456 2.419939 2.804144 2.434493 1.393818 7 H 4.044049 2.667892 2.175291 3.421910 4.580430 8 H 1.087677 2.156936 3.415936 3.902410 3.406988 9 H 2.153883 1.089196 2.164198 3.425107 3.887848 10 C 3.797967 2.513221 1.500270 2.527432 3.814149 11 C 4.300922 3.802447 2.515263 1.486188 2.515389 12 H 3.409378 3.887572 3.420972 2.167358 1.088949 13 H 2.159395 3.404594 3.893173 3.421377 2.156139 14 H 4.816771 4.242348 2.950148 2.147402 3.149865 15 O 4.787843 3.647248 2.435491 2.872694 4.239023 16 O 6.237434 5.614681 4.343829 3.680537 4.590114 17 S 5.294001 4.464949 3.138124 2.802928 4.008196 18 H 4.361786 3.119414 2.170294 3.017422 4.298365 19 H 4.833615 4.591577 3.432048 2.163831 2.654306 6 7 8 9 10 6 C 0.000000 7 H 4.824501 0.000000 8 H 2.159949 4.735786 0.000000 9 H 3.406604 2.444760 2.482837 0.000000 10 C 4.304283 1.104838 4.669007 2.713982 0.000000 11 C 3.795572 3.956828 5.388588 4.677193 2.923355 12 H 2.154127 5.535466 4.303893 4.976750 4.691615 13 H 1.089039 5.891574 2.482889 4.302562 5.393290 14 H 4.374723 4.216325 5.884711 5.039050 3.115484 15 O 5.023394 2.017248 5.732646 3.968678 1.437835 16 O 5.799866 4.907971 7.277197 6.314113 4.180861 17 S 5.104945 3.529367 6.330881 5.070495 2.769741 18 H 4.835867 1.801121 5.208563 3.252450 1.103081 19 H 4.039138 4.987583 5.900694 5.549689 3.989140 11 12 13 14 15 11 C 0.000000 12 H 2.724725 0.000000 13 H 4.669922 2.481463 0.000000 14 H 1.095408 3.320856 5.239451 0.000000 15 O 2.626398 4.906240 6.081522 2.956666 0.000000 16 O 2.555078 4.616645 6.607516 3.161216 2.984779 17 S 1.894625 4.342281 6.051985 2.447632 1.592641 18 H 3.206389 5.111402 5.905458 3.005513 2.045491 19 H 1.096973 2.418262 4.727534 1.755311 3.564493 16 17 18 19 16 O 0.000000 17 S 1.428922 0.000000 18 H 4.664329 3.260521 0.000000 19 H 2.485751 2.454473 4.301359 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.141638 0.189430 -0.409649 2 6 0 2.158380 1.158640 -0.217013 3 6 0 0.861673 0.787352 0.178606 4 6 0 0.548925 -0.575414 0.374965 5 6 0 1.553028 -1.545758 0.173209 6 6 0 2.836224 -1.164425 -0.215024 7 1 0 0.018192 2.751493 -0.224603 8 1 0 4.145169 0.480311 -0.711900 9 1 0 2.398052 2.210445 -0.367379 10 6 0 -0.188350 1.842082 0.367833 11 6 0 -0.821001 -0.981522 0.783785 12 1 0 1.324958 -2.598624 0.332161 13 1 0 3.606889 -1.918810 -0.366629 14 1 0 -1.004021 -0.777261 1.844304 15 8 0 -1.478403 1.405322 -0.093006 16 8 0 -2.949332 -1.137544 -0.621309 17 16 0 -2.142984 -0.038617 -0.192378 18 1 0 -0.311900 2.117800 1.428730 19 1 0 -1.010829 -2.052013 0.637623 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1149592 0.7115290 0.5667509 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7267093413 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001693 0.000466 0.000920 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511735308349E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9985 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 0.000513296 -0.000335838 -0.000125915 2 6 0.001895205 -0.000932499 -0.000833945 3 6 0.000279876 -0.003157312 0.000634203 4 6 0.002487605 0.001343697 0.000468029 5 6 0.002539600 0.002225448 -0.000447059 6 6 0.000616063 0.000258098 -0.000299178 7 1 0.000134213 0.001324616 0.000177475 8 1 -0.000161892 0.000230349 0.000025100 9 1 0.000085126 -0.000074494 0.000273069 10 6 -0.002292772 -0.002706466 0.000907634 11 6 -0.006928393 0.005171723 0.003240395 12 1 0.000237935 0.000261763 0.000444250 13 1 0.000142921 -0.000188138 -0.000017633 14 1 0.000574624 0.001064388 -0.003021090 15 8 -0.000961000 -0.000181612 0.003466562 16 8 -0.000874456 -0.001431436 0.005067157 17 16 0.001424052 0.000794995 -0.008681869 18 1 0.000348208 -0.000223586 -0.001605168 19 1 -0.000060211 -0.003443696 0.000327983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008681869 RMS 0.002224899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006876018 RMS 0.001320767 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= -1.53D-03 DEPred=-1.00D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 9.6218D-01 6.3450D-01 Trust test= 1.52D+00 RLast= 2.11D-01 DXMaxT set to 6.34D-01 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00288 0.01085 0.01286 0.01571 0.01642 Eigenvalues --- 0.01995 0.02038 0.02070 0.02116 0.02124 Eigenvalues --- 0.02125 0.02180 0.04540 0.05977 0.06694 Eigenvalues --- 0.07249 0.09923 0.10315 0.11976 0.12414 Eigenvalues --- 0.15994 0.16000 0.16001 0.16025 0.19635 Eigenvalues --- 0.19996 0.22000 0.22335 0.22743 0.23008 Eigenvalues --- 0.24343 0.24648 0.30297 0.31228 0.31662 Eigenvalues --- 0.32042 0.34808 0.34847 0.34890 0.34911 Eigenvalues --- 0.36003 0.36864 0.39145 0.40765 0.42567 Eigenvalues --- 0.44272 0.45811 0.46367 0.53522 0.62143 Eigenvalues --- 1.00956 RFO step: Lambda=-1.83373061D-03 EMin= 2.88281468D-03 Quartic linear search produced a step of 1.47783. Iteration 1 RMS(Cart)= 0.08027133 RMS(Int)= 0.02379228 Iteration 2 RMS(Cart)= 0.01603983 RMS(Int)= 0.00462497 Iteration 3 RMS(Cart)= 0.00210065 RMS(Int)= 0.00391845 Iteration 4 RMS(Cart)= 0.00007799 RMS(Int)= 0.00391806 Iteration 5 RMS(Cart)= 0.00000098 RMS(Int)= 0.00391806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63430 -0.00058 0.00152 -0.00049 0.00110 2.63541 R2 2.64837 -0.00074 -0.00470 -0.00059 -0.00481 2.64356 R3 2.05541 0.00022 0.00300 -0.00051 0.00249 2.05790 R4 2.65627 -0.00229 -0.00597 -0.00373 -0.01010 2.64618 R5 2.05828 -0.00008 -0.00024 -0.00025 -0.00048 2.05780 R6 2.66813 -0.00461 -0.00260 0.00048 -0.00558 2.66255 R7 2.83510 -0.00192 -0.01775 0.00392 -0.01808 2.81702 R8 2.66612 -0.00396 -0.00966 -0.00440 -0.01413 2.65199 R9 2.80849 -0.00688 -0.02610 -0.00633 -0.03121 2.77727 R10 2.63394 -0.00110 0.00126 -0.00128 0.00037 2.63431 R11 2.05782 -0.00023 -0.00081 -0.00022 -0.00103 2.05679 R12 2.05799 0.00002 0.00170 -0.00061 0.00109 2.05908 R13 2.08784 0.00119 0.00577 0.00122 0.00700 2.09484 R14 2.71711 0.00008 -0.00156 0.00592 0.00310 2.72021 R15 2.08452 0.00157 0.01487 -0.00063 0.01424 2.09876 R16 2.07002 0.00317 0.04342 -0.00445 0.03897 2.10899 R17 3.58032 -0.00138 0.00460 0.00244 0.01073 3.59106 R18 2.07298 0.00339 0.02440 0.00310 0.02750 2.10048 R19 3.00965 -0.00075 0.00723 0.00746 0.01692 3.02658 R20 2.70027 0.00261 0.00310 0.00131 0.00441 2.70468 A1 2.09295 -0.00074 -0.00191 0.00134 -0.00087 2.09208 A2 2.09814 0.00020 0.00063 -0.00225 -0.00149 2.09665 A3 2.09210 0.00055 0.00128 0.00090 0.00231 2.09441 A4 2.10125 -0.00008 0.00110 -0.00270 -0.00283 2.09843 A5 2.09107 0.00006 -0.00052 0.00043 0.00047 2.09153 A6 2.09084 0.00003 -0.00051 0.00232 0.00236 2.09320 A7 2.09258 0.00028 0.00019 0.00082 0.00293 2.09552 A8 2.08915 -0.00039 0.00263 0.01419 0.02148 2.11063 A9 2.10132 0.00011 -0.00290 -0.01517 -0.02477 2.07654 A10 2.07864 0.00097 -0.00024 0.00236 0.00164 2.08028 A11 2.10154 0.00157 0.00976 -0.01216 -0.00357 2.09797 A12 2.10299 -0.00254 -0.00945 0.00975 0.00193 2.10492 A13 2.10236 0.00024 0.00233 -0.00281 -0.00099 2.10137 A14 2.08869 -0.00032 -0.00318 0.00234 -0.00059 2.08810 A15 2.09209 0.00009 0.00085 0.00053 0.00163 2.09372 A16 2.09857 -0.00066 -0.00131 0.00098 -0.00029 2.09828 A17 2.08936 0.00057 0.00151 0.00127 0.00276 2.09212 A18 2.09526 0.00009 -0.00021 -0.00224 -0.00247 2.09279 A19 1.96081 0.00053 0.00647 0.01151 0.01993 1.98075 A20 1.95409 -0.00047 -0.01489 -0.01195 -0.03017 1.92391 A21 1.95565 -0.00008 0.00380 0.00032 0.00325 1.95889 A22 1.81924 -0.00029 -0.00428 0.00167 -0.00070 1.81854 A23 1.90807 -0.00007 0.00770 -0.00130 0.00599 1.91406 A24 1.85843 0.00035 0.00075 -0.00074 0.00029 1.85872 A25 1.94913 0.00021 0.00708 0.00004 0.00696 1.95609 A26 1.94491 -0.00007 -0.01811 -0.02063 -0.03591 1.90901 A27 1.97090 -0.00075 -0.00741 0.00989 0.00049 1.97139 A28 1.86443 0.00011 -0.00736 0.00033 -0.00741 1.85702 A29 1.85673 0.00018 0.02284 0.00139 0.02445 1.88118 A30 1.87158 0.00039 0.00482 0.00983 0.01277 1.88434 A31 2.30473 -0.00146 -0.00923 -0.02100 -0.02660 2.27813 A32 1.69905 0.00000 0.00863 -0.00717 -0.01174 1.68731 A33 1.73723 0.00236 -0.00611 0.01087 -0.02417 1.71306 A34 2.82874 -0.00286 -0.02227 -0.03088 -0.06205 2.76669 D1 0.00573 -0.00001 0.00598 0.00407 0.01007 0.01580 D2 3.14007 0.00015 0.01400 0.01122 0.02496 -3.11816 D3 -3.13728 -0.00007 0.00393 -0.00310 0.00098 -3.13630 D4 -0.00294 0.00009 0.01195 0.00405 0.01586 0.01293 D5 -0.00220 -0.00005 -0.00661 -0.00271 -0.00912 -0.01132 D6 3.14140 -0.00008 -0.00194 -0.01003 -0.01194 3.12946 D7 3.14080 0.00001 -0.00457 0.00445 -0.00003 3.14077 D8 0.00122 -0.00001 0.00010 -0.00288 -0.00286 -0.00164 D9 -0.00654 0.00013 0.00815 0.00148 0.00918 0.00264 D10 -3.13070 -0.00009 0.01417 0.01221 0.02589 -3.10481 D11 -3.14088 -0.00002 0.00013 -0.00566 -0.00571 3.13659 D12 0.01815 -0.00025 0.00615 0.00507 0.01099 0.02914 D13 0.00379 -0.00020 -0.02139 -0.00827 -0.02913 -0.02534 D14 -3.13393 -0.00043 -0.03243 0.00341 -0.02822 3.12103 D15 3.12782 0.00002 -0.02740 -0.01878 -0.04505 3.08277 D16 -0.00989 -0.00021 -0.03844 -0.00711 -0.04414 -0.05404 D17 0.43328 -0.00006 -0.01966 -0.07867 -0.09755 0.33572 D18 2.47355 -0.00038 -0.03072 -0.07691 -0.10572 2.36783 D19 -1.72290 -0.00031 -0.03749 -0.08593 -0.12370 -1.84660 D20 -2.69079 -0.00028 -0.01363 -0.06805 -0.08130 -2.77209 D21 -0.65052 -0.00061 -0.02470 -0.06628 -0.08947 -0.73999 D22 1.43621 -0.00054 -0.03147 -0.07530 -0.10744 1.32877 D23 -0.00030 0.00015 0.02087 0.00968 0.03021 0.02991 D24 3.13040 0.00023 0.02097 0.01636 0.03726 -3.11552 D25 3.13741 0.00039 0.03205 -0.00205 0.02928 -3.11649 D26 -0.01507 0.00046 0.03215 0.00463 0.03634 0.02127 D27 -1.32464 0.00038 0.05344 0.07982 0.13288 -1.19176 D28 0.75901 0.00061 0.03655 0.06629 0.10435 0.86336 D29 2.86687 0.00053 0.02413 0.07107 0.09554 2.96241 D30 1.82088 0.00015 0.04218 0.09167 0.13380 1.95469 D31 -2.37866 0.00038 0.02529 0.07815 0.10528 -2.27338 D32 -0.27080 0.00029 0.01287 0.08292 0.09646 -0.17434 D33 -0.00051 -0.00002 -0.00695 -0.00424 -0.01123 -0.01174 D34 3.13907 0.00000 -0.01164 0.00312 -0.00840 3.13068 D35 -3.13119 -0.00009 -0.00703 -0.01094 -0.01830 3.13370 D36 0.00839 -0.00007 -0.01171 -0.00359 -0.01546 -0.00707 D37 0.50203 0.00035 0.09861 0.07563 0.17093 0.67295 D38 2.62581 0.00055 0.09549 0.08406 0.17816 2.80397 D39 -1.64090 0.00050 0.10255 0.08303 0.18472 -1.45618 D40 -0.77126 0.00014 0.02018 -0.05483 -0.03311 -0.80437 D41 2.26486 -0.00176 -0.05659 -0.13675 -0.19969 2.06517 D42 1.36202 0.00043 0.01292 -0.06705 -0.05013 1.31189 D43 -1.88505 -0.00147 -0.06385 -0.14896 -0.21671 -2.10176 D44 -2.93633 0.00086 0.03786 -0.06071 -0.01954 -2.95587 D45 0.09978 -0.00103 -0.03891 -0.14263 -0.18612 -0.08633 D46 0.17135 -0.00081 -0.08619 -0.01653 -0.09928 0.07207 D47 -2.62615 0.00230 0.15530 0.22589 0.36971 -2.25644 Item Value Threshold Converged? Maximum Force 0.006876 0.000450 NO RMS Force 0.001321 0.000300 NO Maximum Displacement 0.438195 0.001800 NO RMS Displacement 0.087265 0.001200 NO Predicted change in Energy=-1.837557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.206732 0.202339 0.327053 2 6 0 -2.213767 1.158367 0.115085 3 6 0 -0.901979 0.760855 -0.171312 4 6 0 -0.580638 -0.608732 -0.249650 5 6 0 -1.581965 -1.561671 -0.007351 6 6 0 -2.886808 -1.158384 0.271970 7 1 0 -0.060455 2.760466 0.077097 8 1 0 -4.227406 0.513340 0.544800 9 1 0 -2.458732 2.217426 0.179726 10 6 0 0.181251 1.768441 -0.354560 11 6 0 0.789354 -1.029291 -0.575507 12 1 0 -1.336178 -2.621398 -0.041896 13 1 0 -3.660216 -1.905269 0.448795 14 1 0 1.065094 -0.781231 -1.628102 15 8 0 1.367924 1.357090 0.348779 16 8 0 2.582176 -1.225224 1.207274 17 16 0 2.016547 -0.095408 0.534907 18 1 0 0.470840 1.885079 -1.420393 19 1 0 0.954816 -2.118616 -0.428929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394596 0.000000 3 C 2.423261 1.400296 0.000000 4 C 2.808343 2.433677 1.408959 0.000000 5 C 2.421451 2.795134 2.425570 1.403374 0.000000 6 C 1.398911 2.417630 2.796341 2.427473 1.394014 7 H 4.062703 2.684198 2.183648 3.424741 4.582903 8 H 1.088995 2.157650 3.410651 3.897321 3.407183 9 H 2.154481 1.088941 2.160627 3.420347 3.883979 10 C 3.794167 2.515725 1.490704 2.498486 3.784063 11 C 4.277877 3.779088 2.495717 1.469670 2.495873 12 H 3.407137 3.883482 3.412464 2.159821 1.088405 13 H 2.159278 3.404327 3.885951 3.413596 2.155286 14 H 4.799848 4.189472 2.893034 2.153676 3.200445 15 O 4.718199 3.594805 2.403842 2.831867 4.165074 16 O 6.026955 5.465845 4.240796 3.536394 4.350699 17 S 5.235886 4.432128 3.122455 2.761231 3.923424 18 H 4.405646 3.176936 2.169958 2.948786 4.253326 19 H 4.824606 4.590696 3.435900 2.160905 2.631192 6 7 8 9 10 6 C 0.000000 7 H 4.835663 0.000000 8 H 2.160162 4.757290 0.000000 9 H 3.404094 2.461129 2.483022 0.000000 10 C 4.286238 1.108541 4.671230 2.730670 0.000000 11 C 3.774791 3.938316 5.366812 4.654204 2.871570 12 H 2.154849 5.532277 4.304647 4.972269 4.655216 13 H 1.089616 5.904704 2.486079 4.302625 5.375723 14 H 4.401142 4.088787 5.865831 4.967649 2.983943 15 O 4.943305 2.020778 5.661984 3.925819 1.439475 16 O 5.548788 4.913912 7.059170 6.190190 4.143163 17 S 5.024136 3.560835 6.273565 5.050096 2.762860 18 H 4.837413 1.814126 5.274198 3.354583 1.110615 19 H 4.021366 5.009220 5.893281 5.551940 3.963982 11 12 13 14 15 11 C 0.000000 12 H 2.708769 0.000000 13 H 4.649215 2.480881 0.000000 14 H 1.116031 3.415900 5.282568 0.000000 15 O 2.623712 4.826299 5.994596 2.927829 0.000000 16 O 2.535924 4.343182 6.324967 3.246233 2.979894 17 S 1.900305 4.237226 5.958913 2.460533 1.601595 18 H 3.051039 5.047168 5.909842 2.739615 2.052682 19 H 1.111527 2.377233 4.702599 1.799661 3.585530 16 17 18 19 16 O 0.000000 17 S 1.431258 0.000000 18 H 4.586541 3.183510 0.000000 19 H 2.474593 2.479843 4.152928 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097434 0.156393 -0.432470 2 6 0 2.139411 1.149228 -0.229078 3 6 0 0.850305 0.808096 0.198311 4 6 0 0.516805 -0.541440 0.427866 5 6 0 1.480688 -1.534121 0.193408 6 6 0 2.763545 -1.186448 -0.226924 7 1 0 0.020067 2.795124 -0.163276 8 1 0 4.100907 0.423977 -0.760115 9 1 0 2.393452 2.192493 -0.410333 10 6 0 -0.199302 1.851658 0.375809 11 6 0 -0.827357 -0.900679 0.901265 12 1 0 1.223320 -2.580749 0.344922 13 1 0 3.508731 -1.963051 -0.396775 14 1 0 -1.011181 -0.552627 1.945580 15 8 0 -1.446071 1.404666 -0.187974 16 8 0 -2.764585 -1.217300 -0.704290 17 16 0 -2.128834 -0.044105 -0.186667 18 1 0 -0.397726 2.070354 1.446447 19 1 0 -1.020144 -1.994889 0.869207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0526389 0.7399929 0.5885441 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2592627722 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011210 0.003122 -0.000299 Ang= 1.33 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) = -0.536370301971E-01 A.U. after 18 cycles NFock= 17 Conv=0.65D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001393946 0.000937270 0.000437743 2 6 -0.000920434 0.001085393 0.000879131 3 6 -0.002603141 -0.001115965 0.000059693 4 6 -0.002095393 0.000575707 -0.000251725 5 6 -0.002215982 -0.002366530 0.000358301 6 6 -0.000719630 -0.001541500 0.000209128 7 1 0.000282407 -0.000917730 -0.000905072 8 1 0.000338940 -0.000037384 -0.000241229 9 1 -0.000110548 0.000181460 -0.000203423 10 6 0.000856948 0.001754271 -0.000058288 11 6 0.007115817 0.001540216 -0.005921960 12 1 -0.000234091 -0.000541559 -0.000119190 13 1 0.000121655 0.000061237 0.000006601 14 1 -0.001922294 -0.002752778 0.006443603 15 8 0.003232207 0.002180082 0.003185608 16 8 -0.000646302 -0.000175455 0.009645331 17 16 0.000802987 -0.003451268 -0.013700390 18 1 -0.000429607 0.000210995 0.001858482 19 1 0.000540406 0.004373539 -0.001682344 ------------------------------------------------------------------- Cartesian Forces: Max 0.013700390 RMS 0.003032821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008518994 RMS 0.001950975 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.46D-03 DEPred=-1.84D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 1.0671D+00 2.1897D+00 Trust test= 1.34D+00 RLast= 7.30D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.00970 0.01333 0.01591 0.01660 Eigenvalues --- 0.01987 0.02038 0.02067 0.02121 0.02124 Eigenvalues --- 0.02133 0.02185 0.04712 0.06186 0.06799 Eigenvalues --- 0.07214 0.09525 0.09872 0.11857 0.12117 Eigenvalues --- 0.15223 0.15999 0.16001 0.16025 0.16031 Eigenvalues --- 0.19151 0.21997 0.22159 0.22516 0.22965 Eigenvalues --- 0.24029 0.24643 0.30263 0.31332 0.31662 Eigenvalues --- 0.32053 0.34821 0.34860 0.34890 0.34910 Eigenvalues --- 0.35833 0.38535 0.39331 0.40803 0.42490 Eigenvalues --- 0.44284 0.45801 0.46745 0.53954 0.81743 Eigenvalues --- 1.02315 RFO step: Lambda=-2.13394629D-03 EMin= 2.10238750D-03 Quartic linear search produced a step of 0.25285. Iteration 1 RMS(Cart)= 0.05660283 RMS(Int)= 0.01568675 Iteration 2 RMS(Cart)= 0.01396916 RMS(Int)= 0.00402140 Iteration 3 RMS(Cart)= 0.00071168 RMS(Int)= 0.00397157 Iteration 4 RMS(Cart)= 0.00000678 RMS(Int)= 0.00397156 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00397156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63541 0.00112 0.00028 0.00142 0.00165 2.63705 R2 2.64356 0.00181 -0.00122 -0.00020 -0.00120 2.64236 R3 2.05790 -0.00038 0.00063 0.00087 0.00150 2.05940 R4 2.64618 0.00190 -0.00255 -0.00384 -0.00667 2.63950 R5 2.05780 0.00019 -0.00012 -0.00007 -0.00020 2.05760 R6 2.66255 0.00096 -0.00141 -0.00378 -0.00839 2.65416 R7 2.81702 0.00355 -0.00457 -0.00259 -0.01130 2.80572 R8 2.65199 0.00429 -0.00357 -0.00409 -0.00760 2.64439 R9 2.77727 0.00580 -0.00789 -0.01340 -0.02014 2.75713 R10 2.63431 0.00103 0.00009 0.00042 0.00078 2.63509 R11 2.05679 0.00048 -0.00026 0.00001 -0.00025 2.05653 R12 2.05908 -0.00013 0.00028 0.00040 0.00068 2.05975 R13 2.09484 -0.00124 0.00177 0.00169 0.00346 2.09830 R14 2.72021 0.00224 0.00078 0.00232 0.00186 2.72207 R15 2.09876 -0.00187 0.00360 0.00582 0.00942 2.10817 R16 2.10899 -0.00716 0.00985 0.01201 0.02186 2.13085 R17 3.59106 -0.00106 0.00271 -0.00160 0.00471 3.59576 R18 2.10048 -0.00443 0.00695 0.00935 0.01631 2.11679 R19 3.02658 0.00110 0.00428 0.00744 0.01395 3.04053 R20 2.70468 0.00441 0.00112 0.00693 0.00805 2.71273 A1 2.09208 0.00022 -0.00022 -0.00038 -0.00094 2.09114 A2 2.09665 -0.00019 -0.00038 -0.00091 -0.00112 2.09553 A3 2.09441 -0.00003 0.00058 0.00131 0.00206 2.09646 A4 2.09843 0.00000 -0.00071 -0.00114 -0.00273 2.09570 A5 2.09153 -0.00002 0.00012 0.00060 0.00114 2.09267 A6 2.09320 0.00002 0.00060 0.00054 0.00155 2.09475 A7 2.09552 0.00048 0.00074 0.00124 0.00371 2.09923 A8 2.11063 0.00091 0.00543 0.00753 0.01642 2.12705 A9 2.07654 -0.00139 -0.00626 -0.00863 -0.02010 2.05645 A10 2.08028 -0.00067 0.00041 0.00136 0.00122 2.08150 A11 2.09797 -0.00025 -0.00090 0.00004 -0.00078 2.09719 A12 2.10492 0.00091 0.00049 -0.00141 -0.00045 2.10447 A13 2.10137 -0.00011 -0.00025 -0.00076 -0.00116 2.10020 A14 2.08810 0.00038 -0.00015 -0.00003 -0.00011 2.08799 A15 2.09372 -0.00027 0.00041 0.00079 0.00128 2.09499 A16 2.09828 0.00008 -0.00007 -0.00059 -0.00068 2.09759 A17 2.09212 0.00000 0.00070 0.00171 0.00242 2.09454 A18 2.09279 -0.00008 -0.00062 -0.00112 -0.00174 2.09105 A19 1.98075 -0.00006 0.00504 0.00850 0.01491 1.99566 A20 1.92391 0.00211 -0.00763 -0.00315 -0.01108 1.91283 A21 1.95889 -0.00051 0.00082 -0.00090 -0.00146 1.95743 A22 1.81854 -0.00034 -0.00018 -0.00422 -0.00342 1.81512 A23 1.91406 -0.00024 0.00152 0.00020 0.00161 1.91567 A24 1.85872 -0.00099 0.00007 -0.00128 -0.00197 1.85675 A25 1.95609 0.00134 0.00176 0.00555 0.00797 1.96405 A26 1.90901 0.00113 -0.00908 -0.01009 -0.01625 1.89276 A27 1.97139 -0.00109 0.00012 -0.00390 -0.00609 1.96531 A28 1.85702 -0.00053 -0.00187 0.00303 0.00141 1.85844 A29 1.88118 -0.00080 0.00618 0.00392 0.01037 1.89156 A30 1.88434 -0.00010 0.00323 0.00194 0.00295 1.88729 A31 2.27813 -0.00117 -0.00673 -0.01584 -0.01639 2.26174 A32 1.68731 0.00084 -0.00297 -0.00012 -0.01424 1.67306 A33 1.71306 0.00541 -0.00611 0.00695 -0.03009 1.68296 A34 2.76669 -0.00852 -0.01569 -0.09201 -0.11266 2.65403 D1 0.01580 0.00013 0.00255 0.00326 0.00576 0.02156 D2 -3.11816 -0.00001 0.00631 0.00414 0.00998 -3.10818 D3 -3.13630 0.00015 0.00025 0.00480 0.00524 -3.13106 D4 0.01293 0.00001 0.00401 0.00568 0.00945 0.02238 D5 -0.01132 -0.00003 -0.00231 -0.00273 -0.00473 -0.01604 D6 3.12946 -0.00007 -0.00302 -0.00184 -0.00476 3.12469 D7 3.14077 -0.00005 -0.00001 -0.00426 -0.00418 3.13659 D8 -0.00164 -0.00009 -0.00072 -0.00337 -0.00422 -0.00586 D9 0.00264 -0.00007 0.00232 0.00261 0.00442 0.00707 D10 -3.10481 0.00017 0.00655 -0.00207 0.00344 -3.10137 D11 3.13659 0.00008 -0.00144 0.00173 0.00020 3.13679 D12 0.02914 0.00032 0.00278 -0.00295 -0.00079 0.02836 D13 -0.02534 -0.00006 -0.00737 -0.00897 -0.01559 -0.04093 D14 3.12103 0.00051 -0.00714 -0.00762 -0.01359 3.10744 D15 3.08277 -0.00025 -0.01139 -0.00407 -0.01395 3.06882 D16 -0.05404 0.00032 -0.01116 -0.00272 -0.01195 -0.06599 D17 0.33572 -0.00050 -0.02467 -0.01947 -0.04360 0.29212 D18 2.36783 0.00045 -0.02673 -0.02155 -0.04608 2.32175 D19 -1.84660 0.00029 -0.03128 -0.02583 -0.05675 -1.90335 D20 -2.77209 -0.00030 -0.02056 -0.02429 -0.04500 -2.81710 D21 -0.73999 0.00065 -0.02262 -0.02637 -0.04748 -0.78746 D22 1.32877 0.00049 -0.02717 -0.03065 -0.05815 1.27062 D23 0.02991 0.00015 0.00764 0.00951 0.01660 0.04650 D24 -3.11552 0.00009 0.00942 0.01290 0.02220 -3.09332 D25 -3.11649 -0.00042 0.00740 0.00816 0.01459 -3.10190 D26 0.02127 -0.00048 0.00919 0.01155 0.02019 0.04146 D27 -1.19176 -0.00174 0.03360 0.02257 0.05586 -1.13590 D28 0.86336 -0.00084 0.02639 0.02324 0.05196 0.91532 D29 2.96241 -0.00090 0.02416 0.01614 0.04071 3.00312 D30 1.95469 -0.00115 0.03383 0.02393 0.05788 2.01257 D31 -2.27338 -0.00026 0.02662 0.02460 0.05398 -2.21940 D32 -0.17434 -0.00031 0.02439 0.01749 0.04273 -0.13160 D33 -0.01174 -0.00011 -0.00284 -0.00370 -0.00654 -0.01828 D34 3.13068 -0.00008 -0.00212 -0.00459 -0.00651 3.12417 D35 3.13370 -0.00006 -0.00463 -0.00710 -0.01216 3.12154 D36 -0.00707 -0.00002 -0.00391 -0.00799 -0.01213 -0.01920 D37 0.67295 -0.00064 0.04322 0.02665 0.06673 0.73968 D38 2.80397 0.00021 0.04505 0.03259 0.07658 2.88055 D39 -1.45618 -0.00063 0.04670 0.03036 0.07602 -1.38016 D40 -0.80437 0.00020 -0.00837 -0.01792 -0.02756 -0.83193 D41 2.06517 -0.00567 -0.05049 -0.13897 -0.19424 1.87094 D42 1.31189 0.00213 -0.01268 -0.01510 -0.02623 1.28566 D43 -2.10176 -0.00374 -0.05479 -0.13615 -0.19290 -2.29466 D44 -2.95587 0.00090 -0.00494 -0.00813 -0.01206 -2.96794 D45 -0.08633 -0.00497 -0.04706 -0.12918 -0.17874 -0.26507 D46 0.07207 0.00093 -0.02510 -0.00500 -0.02513 0.04695 D47 -2.25644 -0.00054 0.09348 0.20544 0.28397 -1.97247 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.001951 0.000300 NO Maximum Displacement 0.433521 0.001800 NO RMS Displacement 0.062193 0.001200 NO Predicted change in Energy=-1.535857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189903 0.191658 0.347596 2 6 0 -2.206833 1.156450 0.123805 3 6 0 -0.899714 0.767091 -0.177510 4 6 0 -0.569037 -0.595118 -0.265369 5 6 0 -1.551027 -1.555895 0.000698 6 6 0 -2.856932 -1.165369 0.294858 7 1 0 -0.040715 2.772219 0.017413 8 1 0 -4.211889 0.495603 0.572992 9 1 0 -2.457571 2.213610 0.195289 10 6 0 0.188143 1.758371 -0.373304 11 6 0 0.786883 -0.998766 -0.622109 12 1 0 -1.290257 -2.612232 -0.021325 13 1 0 -3.618803 -1.921378 0.484723 14 1 0 1.065767 -0.696002 -1.671888 15 8 0 1.351854 1.352154 0.372138 16 8 0 2.352766 -1.261342 1.320028 17 16 0 2.004821 -0.109001 0.537881 18 1 0 0.506487 1.828337 -1.440224 19 1 0 0.949084 -2.102208 -0.517908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395468 0.000000 3 C 2.419054 1.396765 0.000000 4 C 2.804225 2.429367 1.404521 0.000000 5 C 2.420783 2.793215 2.419138 1.399352 0.000000 6 C 1.398275 2.417174 2.790741 2.423531 1.394428 7 H 4.084813 2.704459 2.190072 3.420242 4.584091 8 H 1.089790 2.158410 3.406972 3.893955 3.408276 9 H 2.155875 1.088837 2.158312 3.415804 3.881862 10 C 3.792819 2.518996 1.484724 2.474648 3.761509 11 C 4.262893 3.763467 2.482042 1.459012 2.482761 12 H 3.406839 3.881255 3.405399 2.156030 1.088271 13 H 2.160482 3.405429 3.880704 3.409205 2.154892 14 H 4.793431 4.167254 2.870004 2.158948 3.222509 15 O 4.687740 3.572705 2.390391 2.808577 4.125704 16 O 5.811886 5.297794 4.115312 3.390321 4.131222 17 S 5.206895 4.417110 3.116993 2.739757 3.876355 18 H 4.420217 3.203081 2.167508 2.900030 4.214575 19 H 4.810627 4.581535 3.430278 2.154017 2.611124 6 7 8 9 10 6 C 0.000000 7 H 4.848985 0.000000 8 H 2.161503 4.784385 0.000000 9 H 3.403954 2.486941 2.484319 0.000000 10 C 4.274012 1.110371 4.674435 2.744147 0.000000 11 C 3.761113 3.913341 5.352488 4.638316 2.832349 12 H 2.155888 5.527673 4.306714 4.969737 4.627281 13 H 1.089975 5.920384 2.490248 4.304690 5.363730 14 H 4.413158 4.013303 5.857735 4.936203 2.912128 15 O 4.904872 2.020313 5.632872 3.909616 1.440458 16 O 5.310475 4.867770 6.836638 6.039840 4.083091 17 S 4.981126 3.571630 6.246140 5.042304 2.760010 18 H 4.825493 1.820728 5.300217 3.407195 1.115598 19 H 4.003001 5.002631 5.879994 5.544387 3.937513 11 12 13 14 15 11 C 0.000000 12 H 2.697911 0.000000 13 H 4.635338 2.481027 0.000000 14 H 1.127598 3.456464 5.300728 0.000000 15 O 2.614296 4.780368 5.952824 2.907719 0.000000 16 O 2.508552 4.110444 6.065726 3.305683 2.954773 17 S 1.902796 4.175694 5.908696 2.471735 1.608978 18 H 2.956425 4.996020 5.897780 2.595910 2.055736 19 H 1.120157 2.349759 4.680125 1.822827 3.589850 16 17 18 19 16 O 0.000000 17 S 1.435517 0.000000 18 H 4.535841 3.148203 0.000000 19 H 2.460770 2.490411 4.061495 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.063089 0.149330 -0.446614 2 6 0 2.113396 1.153172 -0.252408 3 6 0 0.831779 0.826793 0.196909 4 6 0 0.494027 -0.510153 0.463702 5 6 0 1.439144 -1.514663 0.227269 6 6 0 2.720165 -1.186307 -0.214993 7 1 0 -0.017475 2.815417 -0.150300 8 1 0 4.065986 0.405165 -0.787772 9 1 0 2.369369 2.190483 -0.462241 10 6 0 -0.224371 1.856030 0.369021 11 6 0 -0.831731 -0.843581 0.973513 12 1 0 1.169034 -2.556424 0.388852 13 1 0 3.454696 -1.974345 -0.380840 14 1 0 -1.018075 -0.420731 2.002081 15 8 0 -1.451098 1.394034 -0.228154 16 8 0 -2.557927 -1.286986 -0.791840 17 16 0 -2.132394 -0.062611 -0.174962 18 1 0 -0.451267 2.050281 1.443890 19 1 0 -1.014755 -1.948169 1.007283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0082248 0.7636900 0.6069050 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5635634485 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.008762 0.003593 -0.004294 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) = -0.556066609954E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002014730 0.001541793 0.000468234 2 6 -0.003477999 0.002114656 0.001936259 3 6 -0.004194048 0.001798778 -0.000729509 4 6 -0.005770251 -0.001634892 -0.000084939 5 6 -0.005625208 -0.005214577 0.001342508 6 6 -0.001157073 -0.002096437 0.000395810 7 1 0.000285318 -0.002196766 -0.000963298 8 1 0.000745986 -0.000277922 -0.000230870 9 1 -0.000242427 0.000241994 -0.000314188 10 6 0.003556644 0.004397710 -0.001228162 11 6 0.017814789 -0.000843713 -0.013343982 12 1 -0.000534216 -0.000945115 -0.000405871 13 1 0.000114684 0.000324916 0.000080196 14 1 -0.003517555 -0.005368043 0.011188533 15 8 0.005574631 0.006501482 0.004993113 16 8 0.000519629 0.001779170 0.014307095 17 16 -0.002130206 -0.009407313 -0.018861664 18 1 -0.001042538 0.000807330 0.003700007 19 1 0.001094571 0.008476952 -0.002249273 ------------------------------------------------------------------- Cartesian Forces: Max 0.018861664 RMS 0.005467286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015284435 RMS 0.003521062 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.97D-03 DEPred=-1.54D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 1.7946D+00 1.5200D+00 Trust test= 1.28D+00 RLast= 5.07D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00749 0.01409 0.01625 0.01783 Eigenvalues --- 0.01973 0.02039 0.02061 0.02078 0.02121 Eigenvalues --- 0.02126 0.02163 0.04807 0.06252 0.06761 Eigenvalues --- 0.07195 0.09422 0.09780 0.11693 0.11880 Eigenvalues --- 0.13705 0.15999 0.16000 0.16018 0.16025 Eigenvalues --- 0.18941 0.21981 0.22019 0.22430 0.22954 Eigenvalues --- 0.23794 0.24658 0.30223 0.31355 0.31667 Eigenvalues --- 0.32054 0.34823 0.34859 0.34893 0.34911 Eigenvalues --- 0.35508 0.38256 0.38630 0.40596 0.42723 Eigenvalues --- 0.44060 0.45796 0.46762 0.53715 0.87154 Eigenvalues --- 1.01699 RFO step: Lambda=-4.68594348D-03 EMin= 2.47377612D-03 Quartic linear search produced a step of 0.19921. Iteration 1 RMS(Cart)= 0.05492095 RMS(Int)= 0.01177401 Iteration 2 RMS(Cart)= 0.01268487 RMS(Int)= 0.00375275 Iteration 3 RMS(Cart)= 0.00035552 RMS(Int)= 0.00373446 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00373446 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00373446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63705 0.00148 0.00033 0.00122 0.00141 2.63847 R2 2.64236 0.00277 -0.00024 0.00098 0.00078 2.64314 R3 2.05940 -0.00082 0.00030 0.00058 0.00088 2.06028 R4 2.63950 0.00474 -0.00133 -0.00358 -0.00510 2.63441 R5 2.05760 0.00027 -0.00004 0.00002 -0.00002 2.05758 R6 2.65416 0.00648 -0.00167 -0.00952 -0.01336 2.64080 R7 2.80572 0.00678 -0.00225 -0.00159 -0.00745 2.79827 R8 2.64439 0.00936 -0.00151 -0.00224 -0.00360 2.64079 R9 2.75713 0.01528 -0.00401 -0.01202 -0.01458 2.74256 R10 2.63509 0.00192 0.00016 -0.00020 0.00014 2.63523 R11 2.05653 0.00080 -0.00005 0.00041 0.00036 2.05689 R12 2.05975 -0.00029 0.00014 0.00017 0.00030 2.06006 R13 2.09830 -0.00240 0.00069 0.00206 0.00275 2.10105 R14 2.72207 0.00312 0.00037 0.00102 0.00034 2.72241 R15 2.10817 -0.00379 0.00188 0.00721 0.00909 2.11726 R16 2.13085 -0.01273 0.00435 0.00788 0.01223 2.14308 R17 3.59576 -0.00045 0.00094 -0.00881 -0.00522 3.59054 R18 2.11679 -0.00840 0.00325 0.01031 0.01356 2.13035 R19 3.04053 0.00443 0.00278 0.01231 0.01673 3.05726 R20 2.71273 0.00649 0.00160 0.01628 0.01788 2.73062 A1 2.09114 0.00113 -0.00019 -0.00142 -0.00192 2.08922 A2 2.09553 -0.00052 -0.00022 -0.00100 -0.00107 2.09446 A3 2.09646 -0.00062 0.00041 0.00244 0.00301 2.09947 A4 2.09570 0.00003 -0.00054 -0.00069 -0.00179 2.09391 A5 2.09267 -0.00012 0.00023 0.00049 0.00101 2.09368 A6 2.09475 0.00009 0.00031 0.00019 0.00077 2.09553 A7 2.09923 0.00032 0.00074 0.00263 0.00480 2.10403 A8 2.12705 0.00147 0.00327 0.00389 0.00941 2.13646 A9 2.05645 -0.00181 -0.00400 -0.00612 -0.01388 2.04256 A10 2.08150 -0.00216 0.00024 0.00031 -0.00019 2.08131 A11 2.09719 -0.00112 -0.00015 0.01068 0.01184 2.10903 A12 2.10447 0.00327 -0.00009 -0.01102 -0.01169 2.09278 A13 2.10020 -0.00029 -0.00023 0.00051 0.00041 2.10061 A14 2.08799 0.00080 -0.00002 -0.00052 -0.00062 2.08737 A15 2.09499 -0.00051 0.00025 0.00001 0.00018 2.09517 A16 2.09759 0.00096 -0.00014 -0.00162 -0.00175 2.09584 A17 2.09454 -0.00065 0.00048 0.00286 0.00334 2.09787 A18 2.09105 -0.00031 -0.00035 -0.00123 -0.00158 2.08947 A19 1.99566 -0.00018 0.00297 0.00923 0.01352 2.00918 A20 1.91283 0.00368 -0.00221 0.01484 0.01395 1.92678 A21 1.95743 -0.00101 -0.00029 -0.00630 -0.00844 1.94899 A22 1.81512 -0.00057 -0.00068 -0.01074 -0.01138 1.80374 A23 1.91567 -0.00022 0.00032 -0.00341 -0.00301 1.91266 A24 1.85675 -0.00170 -0.00039 -0.00452 -0.00593 1.85083 A25 1.96405 0.00229 0.00159 0.01136 0.01418 1.97824 A26 1.89276 0.00061 -0.00324 0.00109 -0.00039 1.89236 A27 1.96531 -0.00107 -0.00121 -0.01505 -0.01854 1.94677 A28 1.85844 -0.00056 0.00028 0.01160 0.01230 1.87074 A29 1.89156 -0.00140 0.00207 -0.00319 -0.00085 1.89070 A30 1.88729 0.00009 0.00059 -0.00489 -0.00607 1.88122 A31 2.26174 -0.00121 -0.00326 -0.01500 -0.01237 2.24937 A32 1.67306 0.00225 -0.00284 0.00605 -0.00497 1.66810 A33 1.68296 0.00702 -0.00600 0.00615 -0.02784 1.65513 A34 2.65403 -0.01109 -0.02244 -0.18244 -0.20613 2.44790 D1 0.02156 0.00023 0.00115 0.00226 0.00332 0.02489 D2 -3.10818 0.00005 0.00199 0.00246 0.00395 -3.10422 D3 -3.13106 0.00014 0.00104 0.00421 0.00540 -3.12567 D4 0.02238 -0.00003 0.00188 0.00440 0.00603 0.02841 D5 -0.01604 -0.00003 -0.00094 -0.00134 -0.00200 -0.01805 D6 3.12469 -0.00016 -0.00095 -0.00216 -0.00301 3.12169 D7 3.13659 0.00006 -0.00083 -0.00326 -0.00406 3.13253 D8 -0.00586 -0.00008 -0.00084 -0.00408 -0.00506 -0.01092 D9 0.00707 -0.00016 0.00088 0.00149 0.00202 0.00909 D10 -3.10137 0.00048 0.00068 -0.01297 -0.01350 -3.11487 D11 3.13679 0.00001 0.00004 0.00129 0.00139 3.13818 D12 0.02836 0.00065 -0.00016 -0.01317 -0.01413 0.01422 D13 -0.04093 0.00001 -0.00311 -0.00611 -0.00858 -0.04952 D14 3.10744 0.00115 -0.00271 -0.00172 -0.00327 3.10417 D15 3.06882 -0.00055 -0.00278 0.00796 0.00654 3.07536 D16 -0.06599 0.00059 -0.00238 0.01235 0.01186 -0.05413 D17 0.29212 -0.00076 -0.00869 0.00973 0.00108 0.29320 D18 2.32175 0.00092 -0.00918 0.01201 0.00490 2.32665 D19 -1.90335 0.00056 -0.01130 0.01214 0.00128 -1.90207 D20 -2.81710 -0.00017 -0.00897 -0.00455 -0.01424 -2.83134 D21 -0.78746 0.00151 -0.00946 -0.00226 -0.01043 -0.79789 D22 1.27062 0.00115 -0.01158 -0.00214 -0.01405 1.25657 D23 0.04650 0.00017 0.00331 0.00699 0.00982 0.05632 D24 -3.09332 0.00006 0.00442 0.01284 0.01718 -3.07614 D25 -3.10190 -0.00099 0.00291 0.00267 0.00465 -3.09725 D26 0.04146 -0.00110 0.00402 0.00852 0.01201 0.05347 D27 -1.13590 -0.00295 0.01113 -0.03252 -0.02180 -1.15770 D28 0.91532 -0.00190 0.01035 -0.01077 0.00181 0.91714 D29 3.00312 -0.00204 0.00811 -0.02549 -0.01721 2.98590 D30 2.01257 -0.00178 0.01153 -0.02812 -0.01650 1.99607 D31 -2.21940 -0.00073 0.01075 -0.00637 0.00712 -2.21228 D32 -0.13160 -0.00086 0.00851 -0.02109 -0.01191 -0.14351 D33 -0.01828 -0.00021 -0.00130 -0.00328 -0.00457 -0.02285 D34 3.12417 -0.00008 -0.00130 -0.00246 -0.00357 3.12060 D35 3.12154 -0.00010 -0.00242 -0.00915 -0.01196 3.10957 D36 -0.01920 0.00004 -0.00242 -0.00833 -0.01097 -0.03017 D37 0.73968 -0.00200 0.01329 -0.02788 -0.01826 0.72142 D38 2.88055 -0.00062 0.01525 -0.01543 -0.00158 2.87897 D39 -1.38016 -0.00183 0.01514 -0.02597 -0.01237 -1.39253 D40 -0.83193 -0.00016 -0.00549 -0.00587 -0.01433 -0.84626 D41 1.87094 -0.00807 -0.03869 -0.20351 -0.24604 1.62490 D42 1.28566 0.00257 -0.00523 0.01485 0.00958 1.29523 D43 -2.29466 -0.00534 -0.03843 -0.18279 -0.22214 -2.51680 D44 -2.96794 0.00070 -0.00240 0.01468 0.01185 -2.95608 D45 -0.26507 -0.00720 -0.03561 -0.18296 -0.21986 -0.48493 D46 0.04695 0.00324 -0.00501 0.02904 0.02998 0.07693 D47 -1.97247 -0.00686 0.05657 0.18791 0.22619 -1.74628 Item Value Threshold Converged? Maximum Force 0.015284 0.000450 NO RMS Force 0.003521 0.000300 NO Maximum Displacement 0.510743 0.001800 NO RMS Displacement 0.063582 0.001200 NO Predicted change in Energy=-3.520735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.170738 0.180190 0.369718 2 6 0 -2.192604 1.151820 0.149246 3 6 0 -0.890376 0.769407 -0.169170 4 6 0 -0.554289 -0.582393 -0.281207 5 6 0 -1.524185 -1.551736 -0.011890 6 6 0 -2.830241 -1.174572 0.298918 7 1 0 -0.009036 2.774037 0.007592 8 1 0 -4.192760 0.478811 0.604131 9 1 0 -2.444988 2.207297 0.237646 10 6 0 0.196216 1.752811 -0.381162 11 6 0 0.787813 -0.986618 -0.657542 12 1 0 -1.252721 -2.605490 -0.037528 13 1 0 -3.583262 -1.939836 0.487922 14 1 0 1.063290 -0.697287 -1.718917 15 8 0 1.380233 1.355372 0.336883 16 8 0 2.082493 -1.208109 1.448487 17 16 0 2.022169 -0.120810 0.498689 18 1 0 0.494020 1.814238 -1.459517 19 1 0 0.932091 -2.098952 -0.544514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396216 0.000000 3 C 2.416118 1.394068 0.000000 4 C 2.801970 2.424223 1.397451 0.000000 5 C 2.419986 2.789618 2.411256 1.397446 0.000000 6 C 1.398689 2.416833 2.785899 2.422225 1.394503 7 H 4.105550 2.723899 2.196941 3.412672 4.583489 8 H 1.090254 2.158816 3.404141 3.892100 3.409384 9 H 2.157155 1.088827 2.156350 3.409739 3.878206 10 C 3.791218 2.519719 1.480779 2.454878 3.743818 11 C 4.252861 3.755890 2.477590 1.451298 2.466081 12 H 3.406560 3.877582 3.396844 2.154091 1.088460 13 H 2.163021 3.406900 3.876003 3.407182 2.154120 14 H 4.802016 4.184504 2.893047 2.167205 3.215439 15 O 4.700368 3.583546 2.398981 2.807017 4.124144 16 O 5.539634 5.053092 3.919863 3.214962 3.906264 17 S 5.203222 4.416561 3.117923 2.731196 3.858091 18 H 4.409837 3.200760 2.161763 2.869008 4.183128 19 H 4.781580 4.562076 3.419027 2.139768 2.572240 6 7 8 9 10 6 C 0.000000 7 H 4.861644 0.000000 8 H 2.164090 4.809103 0.000000 9 H 3.404293 2.511570 2.485293 0.000000 10 C 4.265152 1.111828 4.675146 2.750534 0.000000 11 C 3.747059 3.901269 5.342790 4.631788 2.816176 12 H 2.156221 5.521603 4.309114 4.965898 4.605680 13 H 1.090134 5.935184 2.496967 4.307786 5.354942 14 H 4.411240 4.022538 5.865647 4.957092 2.923079 15 O 4.912244 2.012737 5.647834 3.920196 1.440639 16 O 5.045551 4.723151 6.552665 5.799070 3.958876 17 S 4.969527 3.570309 6.244678 5.044176 2.760199 18 H 4.803727 1.823921 5.292250 3.416522 1.120406 19 H 3.964971 4.993652 5.850499 5.528129 3.924828 11 12 13 14 15 11 C 0.000000 12 H 2.677488 0.000000 13 H 4.618118 2.480043 0.000000 14 H 1.134071 3.439798 5.291929 0.000000 15 O 2.612424 4.770855 5.959655 2.922358 0.000000 16 O 2.482058 3.909548 5.793004 3.366327 2.881018 17 S 1.900034 4.145608 5.893202 2.483859 1.617831 18 H 2.928186 4.960560 5.874506 2.588265 2.054990 19 H 1.127332 2.299352 4.634615 1.833330 3.593055 16 17 18 19 16 O 0.000000 17 S 1.444982 0.000000 18 H 4.484898 3.148686 0.000000 19 H 2.467605 2.487888 4.042548 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031692 0.185529 -0.452145 2 6 0 2.066517 1.179851 -0.281322 3 6 0 0.795340 0.844238 0.182251 4 6 0 0.478448 -0.481657 0.489579 5 6 0 1.431641 -1.479861 0.270795 6 6 0 2.707256 -1.148504 -0.184886 7 1 0 -0.111169 2.812810 -0.177631 8 1 0 4.030545 0.449389 -0.800461 9 1 0 2.303873 2.215012 -0.521421 10 6 0 -0.278705 1.849458 0.351563 11 6 0 -0.827881 -0.831480 1.016262 12 1 0 1.170429 -2.521193 0.450076 13 1 0 3.448944 -1.933534 -0.333279 14 1 0 -1.023061 -0.409591 2.050685 15 8 0 -1.511530 1.367633 -0.217144 16 8 0 -2.278903 -1.313889 -0.938841 17 16 0 -2.153513 -0.115436 -0.141370 18 1 0 -0.493225 2.047477 1.433265 19 1 0 -0.972522 -1.948788 1.055989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9802374 0.7842973 0.6254948 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 343.8428998464 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.002473 0.004970 -0.011443 Ang= 1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.597079436227E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9983 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 -0.001980615 0.001824328 0.000255835 2 6 -0.006364014 0.002836519 0.002939790 3 6 -0.003422585 0.006376089 -0.001014832 4 6 -0.009047094 -0.005709832 0.000744381 5 6 -0.008726579 -0.007488875 0.002347122 6 6 -0.001318507 -0.001956876 0.000458918 7 1 -0.000232846 -0.002994526 -0.000710896 8 1 0.001064426 -0.000571846 -0.000127343 9 1 -0.000352856 0.000248823 -0.000282264 10 6 0.006630733 0.007016306 -0.003528111 11 6 0.028595021 -0.004272533 -0.020246682 12 1 -0.000825022 -0.001134037 -0.000601605 13 1 0.000016227 0.000639622 0.000156928 14 1 -0.004963769 -0.005718254 0.014204180 15 8 0.006071499 0.011205822 0.006349001 16 8 0.003065783 0.005910733 0.016799526 17 16 -0.009041766 -0.018087263 -0.019802613 18 1 -0.001246917 0.001089244 0.005131466 19 1 0.002078880 0.010786556 -0.003072800 ------------------------------------------------------------------- Cartesian Forces: Max 0.028595021 RMS 0.007825508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023589315 RMS 0.004990024 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.10D-03 DEPred=-3.52D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.11D-01 DXNew= 2.5563D+00 1.5344D+00 Trust test= 1.16D+00 RLast= 5.11D-01 DXMaxT set to 1.53D+00 ITU= 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00340 0.00592 0.01385 0.01626 0.01705 Eigenvalues --- 0.01992 0.02039 0.02075 0.02121 0.02123 Eigenvalues --- 0.02155 0.02485 0.04826 0.06188 0.06673 Eigenvalues --- 0.07161 0.09444 0.10325 0.11555 0.11976 Eigenvalues --- 0.14029 0.15998 0.16000 0.16018 0.16029 Eigenvalues --- 0.18763 0.21920 0.22002 0.22354 0.22946 Eigenvalues --- 0.23885 0.24711 0.30125 0.31351 0.31676 Eigenvalues --- 0.32052 0.34203 0.34830 0.34891 0.34914 Eigenvalues --- 0.34922 0.36773 0.38886 0.40605 0.42930 Eigenvalues --- 0.43842 0.45793 0.46571 0.53530 0.70374 Eigenvalues --- 0.99071 RFO step: Lambda=-1.14806476D-02 EMin= 3.39994416D-03 Quartic linear search produced a step of 0.33520. Iteration 1 RMS(Cart)= 0.06745198 RMS(Int)= 0.01526778 Iteration 2 RMS(Cart)= 0.02037031 RMS(Int)= 0.00091542 Iteration 3 RMS(Cart)= 0.00076465 RMS(Int)= 0.00047545 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00047545 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63847 0.00130 0.00047 0.00084 0.00131 2.63978 R2 2.64314 0.00297 0.00026 0.00613 0.00642 2.64956 R3 2.06028 -0.00118 0.00029 -0.00218 -0.00189 2.05839 R4 2.63441 0.00749 -0.00171 0.00514 0.00341 2.63782 R5 2.05758 0.00030 -0.00001 0.00036 0.00036 2.05794 R6 2.64080 0.01386 -0.00448 -0.00045 -0.00538 2.63542 R7 2.79827 0.00893 -0.00250 0.01662 0.01374 2.81201 R8 2.64079 0.01338 -0.00121 0.01307 0.01186 2.65265 R9 2.74256 0.02359 -0.00489 0.02488 0.01995 2.76250 R10 2.63523 0.00246 0.00005 0.00009 0.00016 2.63539 R11 2.05689 0.00091 0.00012 0.00167 0.00179 2.05868 R12 2.06006 -0.00043 0.00010 -0.00112 -0.00102 2.05904 R13 2.10105 -0.00296 0.00092 -0.00459 -0.00367 2.09738 R14 2.72241 0.00271 0.00012 0.00079 0.00076 2.72317 R15 2.11726 -0.00521 0.00305 -0.00473 -0.00169 2.11557 R16 2.14308 -0.01596 0.00410 -0.03292 -0.02882 2.11427 R17 3.59054 -0.00107 -0.00175 -0.02412 -0.02539 3.56516 R18 2.13035 -0.01069 0.00455 -0.01336 -0.00882 2.12153 R19 3.05726 0.00798 0.00561 0.01622 0.02216 3.07941 R20 2.73062 0.00672 0.00600 0.02507 0.03107 2.76169 A1 2.08922 0.00230 -0.00064 0.00020 -0.00048 2.08873 A2 2.09446 -0.00088 -0.00036 -0.00071 -0.00104 2.09342 A3 2.09947 -0.00142 0.00101 0.00050 0.00153 2.10100 A4 2.09391 0.00019 -0.00060 0.00030 -0.00040 2.09351 A5 2.09368 -0.00031 0.00034 0.00048 0.00087 2.09455 A6 2.09553 0.00013 0.00026 -0.00073 -0.00043 2.09510 A7 2.10403 -0.00054 0.00161 0.00211 0.00391 2.10794 A8 2.13646 0.00099 0.00315 -0.00765 -0.00409 2.13237 A9 2.04256 -0.00046 -0.00465 0.00548 0.00020 2.04276 A10 2.08131 -0.00354 -0.00006 -0.00278 -0.00287 2.07844 A11 2.10903 -0.00277 0.00397 0.01218 0.01587 2.12490 A12 2.09278 0.00630 -0.00392 -0.00961 -0.01344 2.07934 A13 2.10061 -0.00050 0.00014 0.00060 0.00070 2.10131 A14 2.08737 0.00119 -0.00021 0.00138 0.00118 2.08854 A15 2.09517 -0.00069 0.00006 -0.00195 -0.00188 2.09329 A16 2.09584 0.00209 -0.00059 -0.00017 -0.00077 2.09507 A17 2.09787 -0.00153 0.00112 0.00025 0.00137 2.09925 A18 2.08947 -0.00056 -0.00053 -0.00009 -0.00061 2.08886 A19 2.00918 -0.00023 0.00453 0.00095 0.00527 2.01445 A20 1.92678 0.00369 0.00468 0.04049 0.04496 1.97175 A21 1.94899 -0.00132 -0.00283 -0.01209 -0.01473 1.93426 A22 1.80374 -0.00045 -0.00382 -0.01393 -0.01742 1.78633 A23 1.91266 -0.00005 -0.00101 -0.00755 -0.00871 1.90395 A24 1.85083 -0.00164 -0.00199 -0.00794 -0.01049 1.84033 A25 1.97824 0.00268 0.00475 0.01899 0.02396 2.00220 A26 1.89236 -0.00201 -0.00013 0.00508 0.00359 1.89596 A27 1.94677 0.00015 -0.00621 -0.01785 -0.02424 1.92252 A28 1.87074 0.00018 0.00412 0.02111 0.02494 1.89567 A29 1.89070 -0.00182 -0.00029 -0.02292 -0.02309 1.86762 A30 1.88122 0.00077 -0.00204 -0.00363 -0.00538 1.87584 A31 2.24937 -0.00217 -0.00415 -0.03272 -0.03773 2.21163 A32 1.66810 0.00549 -0.00166 0.03856 0.03582 1.70392 A33 1.65513 0.01209 -0.00933 0.08276 0.07141 1.72654 A34 2.44790 -0.01019 -0.06910 -0.22096 -0.29083 2.15707 D1 0.02489 0.00024 0.00111 0.00165 0.00281 0.02770 D2 -3.10422 0.00015 0.00133 -0.00270 -0.00143 -3.10565 D3 -3.12567 0.00002 0.00181 0.00112 0.00299 -3.12267 D4 0.02841 -0.00007 0.00202 -0.00323 -0.00124 0.02717 D5 -0.01805 -0.00007 -0.00067 0.00247 0.00187 -0.01618 D6 3.12169 -0.00024 -0.00101 -0.00020 -0.00122 3.12046 D7 3.13253 0.00015 -0.00136 0.00301 0.00170 3.13423 D8 -0.01092 -0.00002 -0.00170 0.00033 -0.00139 -0.01231 D9 0.00909 -0.00011 0.00068 -0.00696 -0.00649 0.00259 D10 -3.11487 0.00066 -0.00453 -0.00289 -0.00749 -3.12236 D11 3.13818 -0.00002 0.00047 -0.00260 -0.00225 3.13593 D12 0.01422 0.00075 -0.00474 0.00147 -0.00325 0.01098 D13 -0.04952 0.00000 -0.00288 0.00830 0.00563 -0.04388 D14 3.10417 0.00132 -0.00110 0.02819 0.02794 3.13212 D15 3.07536 -0.00072 0.00219 0.00431 0.00654 3.08190 D16 -0.05413 0.00061 0.00397 0.02420 0.02885 -0.02528 D17 0.29320 -0.00100 0.00036 0.00743 0.00797 0.30118 D18 2.32665 0.00089 0.00164 0.01892 0.02180 2.34845 D19 -1.90207 0.00039 0.00043 0.02751 0.02819 -1.87388 D20 -2.83134 -0.00025 -0.00477 0.01139 0.00697 -2.82437 D21 -0.79789 0.00163 -0.00350 0.02288 0.02080 -0.77710 D22 1.25657 0.00114 -0.00471 0.03147 0.02719 1.28376 D23 0.05632 0.00018 0.00329 -0.00419 -0.00098 0.05534 D24 -3.07614 -0.00001 0.00576 -0.00695 -0.00119 -3.07733 D25 -3.09725 -0.00120 0.00156 -0.02373 -0.02250 -3.11975 D26 0.05347 -0.00139 0.00402 -0.02650 -0.02270 0.03077 D27 -1.15770 -0.00313 -0.00731 -0.09714 -0.10495 -1.26265 D28 0.91714 -0.00261 0.00061 -0.05552 -0.05510 0.86204 D29 2.98590 -0.00284 -0.00577 -0.06738 -0.07357 2.91233 D30 1.99607 -0.00173 -0.00553 -0.07717 -0.08270 1.91337 D31 -2.21228 -0.00121 0.00239 -0.03555 -0.03285 -2.24513 D32 -0.14351 -0.00144 -0.00399 -0.04741 -0.05132 -0.19484 D33 -0.02285 -0.00026 -0.00153 -0.00119 -0.00277 -0.02562 D34 3.12060 -0.00009 -0.00120 0.00147 0.00030 3.12090 D35 3.10957 -0.00005 -0.00401 0.00161 -0.00255 3.10702 D36 -0.03017 0.00012 -0.00368 0.00427 0.00052 -0.02964 D37 0.72142 -0.00356 -0.00612 -0.08296 -0.08872 0.63271 D38 2.87897 -0.00214 -0.00053 -0.06870 -0.06888 2.81009 D39 -1.39253 -0.00304 -0.00415 -0.08625 -0.08973 -1.48227 D40 -0.84626 -0.00163 -0.00480 0.00798 0.00187 -0.84439 D41 1.62490 -0.00758 -0.08247 -0.18947 -0.27229 1.35260 D42 1.29523 0.00054 0.00321 0.04634 0.04889 1.34412 D43 -2.51680 -0.00542 -0.07446 -0.15112 -0.22527 -2.74207 D44 -2.95608 -0.00110 0.00397 0.02860 0.03188 -2.92420 D45 -0.48493 -0.00706 -0.07370 -0.16886 -0.24228 -0.72721 D46 0.07693 0.00605 0.01005 0.06254 0.07298 0.14991 D47 -1.74628 -0.01628 0.07582 -0.02934 0.04492 -1.70136 Item Value Threshold Converged? Maximum Force 0.023589 0.000450 NO RMS Force 0.004990 0.000300 NO Maximum Displacement 0.473276 0.001800 NO RMS Displacement 0.083803 0.001200 NO Predicted change in Energy=-8.421199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155560 0.171863 0.397102 2 6 0 -2.172261 1.142357 0.190648 3 6 0 -0.877504 0.758454 -0.162457 4 6 0 -0.549429 -0.588261 -0.316236 5 6 0 -1.526873 -1.562383 -0.059085 6 6 0 -2.826050 -1.185955 0.280501 7 1 0 0.028098 2.757913 0.052065 8 1 0 -4.170229 0.472254 0.655336 9 1 0 -2.413968 2.197174 0.312682 10 6 0 0.213587 1.748619 -0.370744 11 6 0 0.796439 -1.013491 -0.696805 12 1 0 -1.264474 -2.618093 -0.117645 13 1 0 -3.580496 -1.951629 0.458754 14 1 0 1.067708 -0.809155 -1.762836 15 8 0 1.447666 1.368545 0.268932 16 8 0 1.881028 -0.957662 1.620713 17 16 0 2.042334 -0.141146 0.419450 18 1 0 0.459564 1.846893 -1.458470 19 1 0 0.913545 -2.118117 -0.534119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396910 0.000000 3 C 2.418002 1.395873 0.000000 4 C 2.806878 2.426016 1.394604 0.000000 5 C 2.422465 2.791865 2.412187 1.403723 0.000000 6 C 1.402086 2.420031 2.788148 2.428238 1.394589 7 H 4.116113 2.733278 2.205442 3.415562 4.592956 8 H 1.089254 2.157974 3.404811 3.896003 3.411375 9 H 2.158465 1.089015 2.157868 3.410380 3.880646 10 C 3.798276 2.524873 1.488049 2.458897 3.753541 11 C 4.268489 3.774710 2.495476 1.461853 2.470981 12 H 3.409549 3.880735 3.398944 2.161237 1.089406 13 H 2.166470 3.409950 3.877708 3.412734 2.153379 14 H 4.843936 4.256982 2.966894 2.180957 3.194052 15 O 4.757958 3.627831 2.442278 2.856553 4.188772 16 O 5.304741 4.783755 3.705974 3.129752 3.847232 17 S 5.207358 4.411636 3.110200 2.731003 3.871452 18 H 4.395224 3.184724 2.156873 2.872758 4.186570 19 H 4.761177 4.547327 3.408908 2.127963 2.547575 6 7 8 9 10 6 C 0.000000 7 H 4.873648 0.000000 8 H 2.167251 4.818104 0.000000 9 H 3.408286 2.519134 2.485400 0.000000 10 C 4.274955 1.109886 4.679721 2.751784 0.000000 11 C 3.755969 3.921052 5.357567 4.651253 2.841705 12 H 2.155935 5.531816 4.311747 4.969237 4.617022 13 H 1.089596 5.947028 2.502327 4.312157 5.364231 14 H 4.413451 4.135049 5.909784 5.046569 3.034741 15 O 4.978981 1.998137 5.702051 3.949780 1.441039 16 O 4.899477 4.438412 6.292402 5.487343 3.751029 17 S 4.981174 3.549178 6.247227 5.033663 2.745894 18 H 4.797650 1.815995 5.271887 3.393650 1.119514 19 H 3.939176 4.990321 5.828344 5.514631 3.932974 11 12 13 14 15 11 C 0.000000 12 H 2.675357 0.000000 13 H 4.623093 2.477977 0.000000 14 H 1.118821 3.379050 5.276979 0.000000 15 O 2.651573 4.837191 6.028433 3.002470 0.000000 16 O 2.559363 3.958927 5.671540 3.483095 2.725133 17 S 1.886601 4.166379 5.907251 2.481633 1.629555 18 H 2.979164 4.970535 5.867419 2.741728 2.046725 19 H 1.122666 2.273146 4.605424 1.801914 3.617594 16 17 18 19 16 O 0.000000 17 S 1.461421 0.000000 18 H 4.400848 3.159754 0.000000 19 H 2.631726 2.468172 4.096563 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.005826 0.283319 -0.460783 2 6 0 1.996262 1.234168 -0.293372 3 6 0 0.745923 0.845255 0.190216 4 6 0 0.488712 -0.486685 0.513788 5 6 0 1.489253 -1.447063 0.296926 6 6 0 2.745223 -1.063888 -0.172750 7 1 0 -0.259572 2.773250 -0.178282 8 1 0 3.986927 0.589722 -0.821382 9 1 0 2.182409 2.276675 -0.547307 10 6 0 -0.371842 1.811890 0.364887 11 6 0 -0.808933 -0.915415 1.032752 12 1 0 1.278330 -2.498365 0.489487 13 1 0 3.519443 -1.816577 -0.318564 14 1 0 -1.018031 -0.602378 2.086340 15 8 0 -1.627396 1.317166 -0.140508 16 8 0 -2.045537 -1.160834 -1.194561 17 16 0 -2.163220 -0.220661 -0.081917 18 1 0 -0.549596 2.022984 1.449854 19 1 0 -0.887459 -2.034884 1.001088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9717987 0.7858242 0.6401250 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 344.0933326509 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 -0.018639 0.004340 -0.017635 Ang= -2.98 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) = -0.698102722238E-01 A.U. after 18 cycles NFock= 17 Conv=0.92D-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 0.000430551 0.000582012 -0.000432508 2 6 -0.006233939 0.001233503 0.002285886 3 6 0.003530688 0.008745625 0.000676910 4 6 -0.008298556 -0.010522055 0.000799552 5 6 -0.006636932 -0.004021086 0.000874052 6 6 -0.000103342 0.000523281 0.000155811 7 1 -0.001736133 -0.002079672 0.000290514 8 1 0.000703196 -0.000719309 0.000048275 9 1 -0.000247207 0.000052233 -0.000112584 10 6 0.005409017 0.006088410 -0.005060675 11 6 0.023772227 -0.005555522 -0.008279689 12 1 -0.000791110 -0.000188358 -0.000512617 13 1 -0.000202911 0.000755196 0.000255403 14 1 -0.004306761 -0.000789886 0.009060273 15 8 0.000484373 0.012037351 0.002073359 16 8 0.002983297 0.009407143 0.002741307 17 16 -0.010860132 -0.023425177 -0.005786958 18 1 -0.000869531 0.000771413 0.003927672 19 1 0.002973205 0.007104898 -0.003003984 ------------------------------------------------------------------- Cartesian Forces: Max 0.023772227 RMS 0.006331098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016169052 RMS 0.003777962 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.01D-02 DEPred=-8.42D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.94D-01 DXNew= 2.5805D+00 1.7806D+00 Trust test= 1.20D+00 RLast= 5.94D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00841 0.01380 0.01614 0.01736 Eigenvalues --- 0.01988 0.02040 0.02074 0.02121 0.02124 Eigenvalues --- 0.02154 0.02709 0.04699 0.05998 0.06461 Eigenvalues --- 0.07096 0.08138 0.09506 0.10581 0.12196 Eigenvalues --- 0.12734 0.15999 0.16000 0.16008 0.16026 Eigenvalues --- 0.19192 0.21716 0.21996 0.22363 0.22910 Eigenvalues --- 0.24485 0.25058 0.29852 0.30918 0.31664 Eigenvalues --- 0.32055 0.33243 0.34829 0.34889 0.34911 Eigenvalues --- 0.34928 0.36327 0.39181 0.40729 0.42629 Eigenvalues --- 0.43849 0.45808 0.46114 0.54561 0.57025 Eigenvalues --- 1.00343 RFO step: Lambda=-6.87986815D-03 EMin= 3.41164015D-03 Quartic linear search produced a step of 0.62153. Iteration 1 RMS(Cart)= 0.06471296 RMS(Int)= 0.00625287 Iteration 2 RMS(Cart)= 0.00590537 RMS(Int)= 0.00216470 Iteration 3 RMS(Cart)= 0.00005731 RMS(Int)= 0.00216439 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00216439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63978 -0.00085 0.00082 -0.00533 -0.00435 2.63543 R2 2.64956 -0.00014 0.00399 -0.00202 0.00207 2.65162 R3 2.05839 -0.00084 -0.00117 -0.00344 -0.00461 2.05378 R4 2.63782 0.00577 0.00212 0.01251 0.01470 2.65251 R5 2.05794 0.00009 0.00022 -0.00019 0.00003 2.05797 R6 2.63542 0.01448 -0.00334 0.03318 0.02937 2.66479 R7 2.81201 0.00442 0.00854 0.01817 0.02806 2.84006 R8 2.65265 0.00765 0.00737 0.01231 0.01952 2.67217 R9 2.76250 0.01617 0.01240 0.04463 0.05535 2.81785 R10 2.63539 0.00068 0.00010 -0.00226 -0.00222 2.63317 R11 2.05868 0.00002 0.00111 -0.00123 -0.00012 2.05856 R12 2.05904 -0.00035 -0.00063 -0.00165 -0.00229 2.05675 R13 2.09738 -0.00149 -0.00228 -0.00714 -0.00942 2.08796 R14 2.72317 -0.00043 0.00047 -0.00286 -0.00227 2.72090 R15 2.11557 -0.00394 -0.00105 -0.01832 -0.01937 2.09621 R16 2.11427 -0.00982 -0.01791 -0.04416 -0.06207 2.05219 R17 3.56516 -0.00620 -0.01578 -0.04749 -0.06287 3.50228 R18 2.12153 -0.00712 -0.00548 -0.03114 -0.03662 2.08491 R19 3.07941 0.01060 0.01377 0.01796 0.03179 3.11120 R20 2.76169 -0.00333 0.01931 -0.00822 0.01109 2.77277 A1 2.08873 0.00238 -0.00030 0.00630 0.00608 2.09482 A2 2.09342 -0.00068 -0.00065 0.00145 0.00076 2.09418 A3 2.10100 -0.00170 0.00095 -0.00776 -0.00685 2.09415 A4 2.09351 0.00045 -0.00025 0.00169 0.00148 2.09499 A5 2.09455 -0.00042 0.00054 -0.00093 -0.00043 2.09412 A6 2.09510 -0.00003 -0.00027 -0.00073 -0.00103 2.09407 A7 2.10794 -0.00219 0.00243 -0.00935 -0.00752 2.10042 A8 2.13237 -0.00186 -0.00254 -0.01957 -0.02235 2.11003 A9 2.04276 0.00405 0.00012 0.02881 0.02974 2.07250 A10 2.07844 -0.00249 -0.00178 -0.00033 -0.00141 2.07703 A11 2.12490 -0.00448 0.00986 -0.02996 -0.02229 2.10261 A12 2.07934 0.00696 -0.00835 0.03043 0.02341 2.10275 A13 2.10131 -0.00041 0.00044 -0.00322 -0.00319 2.09812 A14 2.08854 0.00089 0.00073 0.00427 0.00520 2.09375 A15 2.09329 -0.00048 -0.00117 -0.00102 -0.00199 2.09130 A16 2.09507 0.00227 -0.00048 0.00610 0.00547 2.10054 A17 2.09925 -0.00188 0.00085 -0.00930 -0.00837 2.09087 A18 2.08886 -0.00039 -0.00038 0.00320 0.00289 2.09175 A19 2.01445 -0.00133 0.00328 -0.02646 -0.02475 1.98969 A20 1.97175 -0.00043 0.02794 -0.01023 0.01691 1.98865 A21 1.93426 0.00013 -0.00915 0.01024 0.00274 1.93700 A22 1.78633 0.00164 -0.01082 0.01369 0.00367 1.79000 A23 1.90395 0.00028 -0.00541 0.00573 0.00006 1.90401 A24 1.84033 -0.00011 -0.00652 0.01022 0.00324 1.84357 A25 2.00220 0.00039 0.01489 -0.02321 -0.00967 1.99253 A26 1.89596 -0.00268 0.00223 -0.01597 -0.01432 1.88163 A27 1.92252 0.00219 -0.01507 0.04039 0.02662 1.94915 A28 1.89567 0.00056 0.01550 -0.01088 0.00446 1.90014 A29 1.86762 -0.00091 -0.01435 -0.00580 -0.02001 1.84761 A30 1.87584 0.00051 -0.00334 0.01786 0.01444 1.89028 A31 2.21163 -0.00286 -0.02345 -0.03515 -0.06021 2.15143 A32 1.70392 0.00693 0.02227 0.04636 0.06931 1.77323 A33 1.72654 0.00899 0.04438 0.09991 0.15454 1.88107 A34 2.15707 -0.00568 -0.18076 0.02149 -0.16744 1.98963 D1 0.02770 0.00003 0.00175 -0.00703 -0.00521 0.02249 D2 -3.10565 -0.00008 -0.00089 -0.01077 -0.01174 -3.11738 D3 -3.12267 -0.00008 0.00186 -0.00790 -0.00591 -3.12859 D4 0.02717 -0.00020 -0.00077 -0.01164 -0.01244 0.01473 D5 -0.01618 0.00004 0.00116 0.00542 0.00674 -0.00944 D6 3.12046 -0.00011 -0.00076 0.00487 0.00417 3.12464 D7 3.13423 0.00014 0.00106 0.00625 0.00740 -3.14155 D8 -0.01231 0.00000 -0.00087 0.00570 0.00484 -0.00748 D9 0.00259 -0.00016 -0.00404 -0.00766 -0.01203 -0.00943 D10 -3.12236 -0.00004 -0.00466 0.00008 -0.00466 -3.12702 D11 3.13593 -0.00005 -0.00140 -0.00392 -0.00550 3.13044 D12 0.01098 0.00008 -0.00202 0.00382 0.00187 0.01285 D13 -0.04388 0.00033 0.00350 0.02366 0.02750 -0.01638 D14 3.13212 0.00087 0.01737 0.01803 0.03577 -3.11530 D15 3.08190 0.00016 0.00406 0.01588 0.01982 3.10172 D16 -0.02528 0.00070 0.01793 0.01026 0.02809 0.00280 D17 0.30118 -0.00018 0.00496 -0.01807 -0.01235 0.28883 D18 2.34845 0.00070 0.01355 -0.02680 -0.01293 2.33552 D19 -1.87388 0.00037 0.01752 -0.01355 0.00449 -1.86939 D20 -2.82437 0.00000 0.00433 -0.01028 -0.00477 -2.82914 D21 -0.77710 0.00088 0.01293 -0.01901 -0.00535 -0.78245 D22 1.28376 0.00055 0.01690 -0.00577 0.01207 1.29583 D23 0.05534 -0.00024 -0.00061 -0.02512 -0.02593 0.02940 D24 -3.07733 -0.00022 -0.00074 -0.02910 -0.02989 -3.10722 D25 -3.11975 -0.00099 -0.01398 -0.02083 -0.03511 3.12832 D26 0.03077 -0.00098 -0.01411 -0.02481 -0.03907 -0.00831 D27 -1.26265 -0.00114 -0.06523 0.03383 -0.03120 -1.29385 D28 0.86204 -0.00216 -0.03424 -0.00804 -0.04239 0.81965 D29 2.91233 -0.00188 -0.04573 0.02720 -0.01817 2.89417 D30 1.91337 -0.00041 -0.05140 0.02879 -0.02232 1.89105 D31 -2.24513 -0.00143 -0.02042 -0.01308 -0.03351 -2.27864 D32 -0.19484 -0.00115 -0.03190 0.02216 -0.00929 -0.20412 D33 -0.02562 -0.00005 -0.00172 0.01060 0.00889 -0.01673 D34 3.12090 0.00010 0.00019 0.01119 0.01149 3.13239 D35 3.10702 -0.00005 -0.00158 0.01462 0.01288 3.11991 D36 -0.02964 0.00010 0.00033 0.01521 0.01548 -0.01416 D37 0.63271 -0.00202 -0.05514 0.00599 -0.04520 0.58751 D38 2.81009 -0.00279 -0.04281 -0.02295 -0.06357 2.74652 D39 -1.48227 -0.00186 -0.05577 -0.00746 -0.06084 -1.54310 D40 -0.84439 -0.00129 0.00116 -0.01546 -0.01537 -0.85976 D41 1.35260 -0.00273 -0.16924 0.04843 -0.11588 1.23672 D42 1.34412 -0.00218 0.03039 -0.06179 -0.03366 1.31046 D43 -2.74207 -0.00363 -0.14001 0.00211 -0.13417 -2.87624 D44 -2.92420 -0.00271 0.01982 -0.06478 -0.04728 -2.97148 D45 -0.72721 -0.00415 -0.15058 -0.00088 -0.14779 -0.87500 D46 0.14991 0.00301 0.04536 0.00418 0.04670 0.19660 D47 -1.70136 -0.01136 0.02792 -0.16116 -0.12015 -1.82151 Item Value Threshold Converged? Maximum Force 0.016169 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.453860 0.001800 NO RMS Displacement 0.065786 0.001200 NO Predicted change in Energy=-6.519701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145671 0.174595 0.418350 2 6 0 -2.151509 1.131644 0.216771 3 6 0 -0.861139 0.734181 -0.166902 4 6 0 -0.558445 -0.632208 -0.339724 5 6 0 -1.567676 -1.593546 -0.101345 6 6 0 -2.849799 -1.188337 0.264121 7 1 0 0.014219 2.735748 0.073621 8 1 0 -4.147693 0.484004 0.703614 9 1 0 -2.375984 2.187800 0.358662 10 6 0 0.229692 1.747597 -0.371280 11 6 0 0.820000 -1.059787 -0.714648 12 1 0 -1.342114 -2.654804 -0.198902 13 1 0 -3.624353 -1.932978 0.437792 14 1 0 1.080269 -0.862791 -1.750404 15 8 0 1.480707 1.392125 0.246568 16 8 0 1.882156 -0.717489 1.735452 17 16 0 2.011039 -0.160412 0.384161 18 1 0 0.455024 1.876602 -1.449729 19 1 0 0.964402 -2.143762 -0.568390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394609 0.000000 3 C 2.423786 1.403650 0.000000 4 C 2.814133 2.441047 1.410146 0.000000 5 C 2.426205 2.805124 2.433476 1.414052 0.000000 6 C 1.403179 2.423254 2.799397 2.433970 1.393412 7 H 4.082064 2.698893 2.197811 3.441210 4.612569 8 H 1.086812 2.154346 3.409079 3.900921 3.408909 9 H 2.156148 1.089031 2.164250 3.426899 3.894040 10 C 3.806694 2.528897 1.502896 2.507115 3.803503 11 C 4.305105 3.807857 2.518845 1.491141 2.522308 12 H 3.411644 3.894238 3.423096 2.173675 1.089341 13 H 2.161337 3.407348 3.887768 3.419989 2.153092 14 H 4.861916 4.276907 2.971005 2.174528 3.203906 15 O 4.786988 3.641666 2.467405 2.932541 4.281111 16 O 5.273482 4.690004 3.640325 3.204709 4.005326 17 S 5.167693 4.361677 3.058328 2.710875 3.885458 18 H 4.399039 3.182169 2.164037 2.924612 4.236907 19 H 4.820905 4.588427 3.431669 2.157810 2.632924 6 7 8 9 10 6 C 0.000000 7 H 4.861824 0.000000 8 H 2.162038 4.773757 0.000000 9 H 3.410534 2.468718 2.482109 0.000000 10 C 4.301942 1.104902 4.681193 2.741558 0.000000 11 C 3.800255 3.959386 5.391914 4.681146 2.889251 12 H 2.153608 5.565246 4.305569 4.983029 4.677759 13 H 1.088387 5.930331 2.487236 4.306448 5.390259 14 H 4.428287 4.172890 5.930232 5.069512 3.072392 15 O 5.041068 1.996452 5.719481 3.939508 1.439839 16 O 4.977741 4.263299 6.234369 5.335542 3.639452 17 S 4.969786 3.531496 6.200589 4.976014 2.717423 18 H 4.822135 1.803618 5.268892 3.373682 1.109265 19 H 4.019208 5.012449 5.886991 5.547975 3.965013 11 12 13 14 15 11 C 0.000000 12 H 2.735838 0.000000 13 H 4.673634 2.476899 0.000000 14 H 1.085974 3.389161 5.297827 0.000000 15 O 2.715205 4.954230 6.095450 3.038567 0.000000 16 O 2.692273 4.229755 5.786447 3.579850 2.613122 17 S 1.853329 4.219667 5.907834 2.432290 1.646376 18 H 3.048923 5.032685 5.892109 2.825882 2.040629 19 H 1.103288 2.391171 4.702500 1.746845 3.665136 16 17 18 19 16 O 0.000000 17 S 1.467288 0.000000 18 H 4.348723 3.151786 0.000000 19 H 2.860807 2.436489 4.147234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.982823 0.372152 -0.478720 2 6 0 1.938613 1.274245 -0.276759 3 6 0 0.708081 0.823416 0.226013 4 6 0 0.515535 -0.542467 0.518929 5 6 0 1.572610 -1.450683 0.279595 6 6 0 2.795589 -0.991282 -0.205040 7 1 0 -0.321539 2.738197 -0.096272 8 1 0 3.939165 0.723980 -0.856592 9 1 0 2.077443 2.328740 -0.510756 10 6 0 -0.436167 1.775420 0.433566 11 6 0 -0.801091 -1.029746 1.021481 12 1 0 1.430122 -2.513760 0.469936 13 1 0 3.607964 -1.694398 -0.378995 14 1 0 -1.005500 -0.770714 2.056110 15 8 0 -1.696898 1.291380 -0.065829 16 8 0 -2.044964 -0.949108 -1.364857 17 16 0 -2.123327 -0.298752 -0.051910 18 1 0 -0.598136 1.972426 1.513115 19 1 0 -0.877345 -2.128952 0.965131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542440 0.7762095 0.6437074 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 343.1786867846 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.028036 -0.000871 -0.010587 Ang= -3.44 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) = -0.744244878168E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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 0.001229325 -0.001110594 -0.000570076 2 6 0.001751387 -0.001338982 -0.001133413 3 6 0.006363557 -0.001561133 0.001073992 4 6 -0.004073495 -0.004400640 0.000193285 5 6 0.004717319 0.004457837 -0.002022777 6 6 0.000479917 0.001883782 0.000062086 7 1 -0.001666183 0.000785385 0.001234145 8 1 -0.000744230 -0.000001749 0.000357637 9 1 0.000140932 0.000011196 0.000027181 10 6 -0.000948373 -0.001637810 -0.000948756 11 6 -0.006097988 0.003611040 0.014274955 12 1 0.000281376 0.000824488 -0.000309441 13 1 -0.000458878 -0.000224176 0.000139771 14 1 -0.000282583 0.003400759 -0.006936111 15 8 -0.007355277 0.007408972 -0.003662207 16 8 -0.003603597 0.003668324 -0.010040016 17 16 0.010302308 -0.014685088 0.008697414 18 1 -0.000465492 0.000456006 -0.000435414 19 1 0.000429973 -0.001547618 -0.000002256 ------------------------------------------------------------------- Cartesian Forces: Max 0.014685088 RMS 0.004421962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010322503 RMS 0.002374395 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.61D-03 DEPred=-6.52D-03 R= 7.08D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-01 DXNew= 2.9946D+00 1.2701D+00 Trust test= 7.08D-01 RLast= 4.23D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00336 0.00833 0.01383 0.01619 0.01754 Eigenvalues --- 0.01989 0.02039 0.02074 0.02122 0.02124 Eigenvalues --- 0.02155 0.02670 0.04614 0.05998 0.06640 Eigenvalues --- 0.07126 0.09424 0.10203 0.10698 0.12234 Eigenvalues --- 0.13351 0.15999 0.16000 0.16004 0.16029 Eigenvalues --- 0.19453 0.21700 0.21997 0.22420 0.23121 Eigenvalues --- 0.24407 0.24744 0.30138 0.30753 0.31659 Eigenvalues --- 0.32055 0.33643 0.34829 0.34893 0.34924 Eigenvalues --- 0.34935 0.36421 0.39344 0.40709 0.42835 Eigenvalues --- 0.43902 0.45808 0.46495 0.54022 0.60548 Eigenvalues --- 1.00544 RFO step: Lambda=-2.92925187D-03 EMin= 3.36041129D-03 Quartic linear search produced a step of -0.13961. Iteration 1 RMS(Cart)= 0.05244737 RMS(Int)= 0.00480835 Iteration 2 RMS(Cart)= 0.00455219 RMS(Int)= 0.00080892 Iteration 3 RMS(Cart)= 0.00003525 RMS(Int)= 0.00080828 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00080828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00084 0.00061 -0.00158 -0.00098 2.63445 R2 2.65162 -0.00225 -0.00029 -0.00457 -0.00484 2.64678 R3 2.05378 0.00078 0.00064 0.00152 0.00216 2.05594 R4 2.65251 -0.00222 -0.00205 -0.00232 -0.00440 2.64812 R5 2.05797 -0.00001 0.00000 -0.00008 -0.00009 2.05788 R6 2.66479 -0.00395 -0.00410 -0.00034 -0.00441 2.66038 R7 2.84006 -0.00436 -0.00392 -0.00959 -0.01391 2.82615 R8 2.67217 -0.00745 -0.00273 -0.01092 -0.01363 2.65854 R9 2.81785 -0.00603 -0.00773 -0.00770 -0.01499 2.80286 R10 2.63317 -0.00052 0.00031 -0.00065 -0.00031 2.63286 R11 2.05856 -0.00072 0.00002 -0.00177 -0.00175 2.05681 R12 2.05675 0.00050 0.00032 0.00099 0.00131 2.05806 R13 2.08796 0.00152 0.00132 0.00435 0.00566 2.09363 R14 2.72090 -0.00232 0.00032 -0.00417 -0.00405 2.71685 R15 2.09621 0.00038 0.00270 0.00241 0.00511 2.10132 R16 2.05219 0.00716 0.00867 0.01855 0.02722 2.07941 R17 3.50228 -0.00232 0.00878 -0.02664 -0.01774 3.48454 R18 2.08491 0.00158 0.00511 0.00614 0.01125 2.09617 R19 3.11120 0.00972 -0.00444 0.03545 0.03101 3.14220 R20 2.77277 -0.01032 -0.00155 0.00078 -0.00077 2.77200 A1 2.09482 -0.00090 -0.00085 0.00010 -0.00077 2.09404 A2 2.09418 0.00068 -0.00011 0.00143 0.00133 2.09551 A3 2.09415 0.00022 0.00096 -0.00149 -0.00052 2.09363 A4 2.09499 0.00027 -0.00021 0.00065 0.00038 2.09537 A5 2.09412 0.00000 0.00006 -0.00016 -0.00007 2.09405 A6 2.09407 -0.00027 0.00014 -0.00049 -0.00031 2.09376 A7 2.10042 -0.00093 0.00105 -0.00409 -0.00291 2.09751 A8 2.11003 -0.00240 0.00312 -0.00391 -0.00055 2.10948 A9 2.07250 0.00335 -0.00415 0.00864 0.00367 2.07616 A10 2.07703 0.00189 0.00020 0.00491 0.00498 2.08201 A11 2.10261 -0.00125 0.00311 -0.01339 -0.01012 2.09249 A12 2.10275 -0.00063 -0.00327 0.00892 0.00555 2.10830 A13 2.09812 0.00034 0.00045 -0.00128 -0.00082 2.09730 A14 2.09375 -0.00071 -0.00073 -0.00082 -0.00157 2.09218 A15 2.09130 0.00037 0.00028 0.00206 0.00232 2.09362 A16 2.10054 -0.00066 -0.00076 0.00017 -0.00057 2.09997 A17 2.09087 0.00016 0.00117 -0.00158 -0.00042 2.09045 A18 2.09175 0.00050 -0.00040 0.00141 0.00100 2.09275 A19 1.98969 -0.00125 0.00346 -0.00965 -0.00569 1.98400 A20 1.98865 -0.00180 -0.00236 -0.00523 -0.00738 1.98128 A21 1.93700 0.00050 -0.00038 0.00321 0.00224 1.93924 A22 1.79000 0.00163 -0.00051 0.00094 0.00030 1.79030 A23 1.90401 0.00029 -0.00001 0.00351 0.00354 1.90755 A24 1.84357 0.00086 -0.00045 0.00851 0.00799 1.85156 A25 1.99253 -0.00276 0.00135 -0.02191 -0.02021 1.97232 A26 1.88163 0.00373 0.00200 -0.00332 -0.00180 1.87984 A27 1.94915 -0.00060 -0.00372 0.01162 0.00779 1.95694 A28 1.90014 -0.00012 -0.00062 0.00269 0.00232 1.90245 A29 1.84761 0.00119 0.00279 0.00771 0.01047 1.85808 A30 1.89028 -0.00151 -0.00202 0.00435 0.00224 1.89252 A31 2.15143 0.00100 0.00841 -0.01360 -0.00509 2.14633 A32 1.77323 -0.00414 -0.00968 -0.00716 -0.01808 1.75515 A33 1.88107 -0.00469 -0.02158 -0.01072 -0.03765 1.84342 A34 1.98963 0.00077 0.02338 -0.13955 -0.11770 1.87193 D1 0.02249 -0.00024 0.00073 -0.00765 -0.00694 0.01555 D2 -3.11738 -0.00046 0.00164 -0.00967 -0.00808 -3.12547 D3 -3.12859 -0.00003 0.00083 -0.00303 -0.00220 -3.13078 D4 0.01473 -0.00025 0.00174 -0.00505 -0.00334 0.01138 D5 -0.00944 0.00023 -0.00094 0.00457 0.00365 -0.00579 D6 3.12464 0.00020 -0.00058 0.00502 0.00444 3.12908 D7 -3.14155 0.00002 -0.00103 -0.00006 -0.00110 3.14054 D8 -0.00748 -0.00001 -0.00068 0.00039 -0.00030 -0.00778 D9 -0.00943 -0.00022 0.00168 -0.00206 -0.00039 -0.00983 D10 -3.12702 -0.00103 0.00065 -0.03369 -0.03318 3.12298 D11 3.13044 0.00000 0.00077 -0.00004 0.00076 3.13119 D12 0.01285 -0.00081 -0.00026 -0.03167 -0.03203 -0.01919 D13 -0.01638 0.00062 -0.00384 0.01453 0.01079 -0.00559 D14 -3.11530 0.00041 -0.00499 0.00250 -0.00228 -3.11758 D15 3.10172 0.00134 -0.00277 0.04532 0.04290 -3.13856 D16 0.00280 0.00113 -0.00392 0.03329 0.02983 0.03263 D17 0.28883 0.00067 0.00172 0.01529 0.01693 0.30576 D18 2.33552 0.00060 0.00180 0.00568 0.00792 2.34344 D19 -1.86939 0.00084 -0.00063 0.01540 0.01477 -1.85462 D20 -2.82914 -0.00007 0.00067 -0.01567 -0.01538 -2.84451 D21 -0.78245 -0.00014 0.00075 -0.02528 -0.02439 -0.80683 D22 1.29583 0.00009 -0.00168 -0.01557 -0.01753 1.27829 D23 0.02940 -0.00061 0.00362 -0.01760 -0.01407 0.01534 D24 -3.10722 -0.00035 0.00417 -0.00953 -0.00542 -3.11264 D25 3.12832 -0.00042 0.00490 -0.00613 -0.00127 3.12706 D26 -0.00831 -0.00016 0.00545 0.00194 0.00738 -0.00092 D27 -1.29385 0.00016 0.00436 0.02051 0.02487 -1.26897 D28 0.81965 0.00090 0.00592 0.00740 0.01375 0.83340 D29 2.89417 0.00104 0.00254 0.01745 0.01996 2.91412 D30 1.89105 -0.00011 0.00312 0.00841 0.01162 1.90267 D31 -2.27864 0.00062 0.00468 -0.00469 0.00050 -2.27814 D32 -0.20412 0.00077 0.00130 0.00535 0.00671 -0.19742 D33 -0.01673 0.00022 -0.00124 0.00822 0.00698 -0.00975 D34 3.13239 0.00025 -0.00160 0.00778 0.00619 3.13858 D35 3.11991 -0.00005 -0.00180 0.00016 -0.00168 3.11822 D36 -0.01416 -0.00001 -0.00216 -0.00028 -0.00248 -0.01664 D37 0.58751 0.00023 0.00631 -0.02998 -0.02506 0.56245 D38 2.74652 -0.00121 0.00888 -0.04417 -0.03595 2.71057 D39 -1.54310 0.00010 0.00849 -0.03676 -0.02893 -1.57203 D40 -0.85976 0.00152 0.00215 -0.04698 -0.04552 -0.90528 D41 1.23672 -0.00162 0.01618 -0.21303 -0.19712 1.03961 D42 1.31046 0.00041 0.00470 -0.07428 -0.06992 1.24054 D43 -2.87624 -0.00272 0.01873 -0.24033 -0.22152 -3.09776 D44 -2.97148 0.00095 0.00660 -0.06149 -0.05512 -3.02660 D45 -0.87500 -0.00218 0.02063 -0.22754 -0.20672 -1.08172 D46 0.19660 -0.00297 -0.00652 0.05297 0.04794 0.24454 D47 -1.82151 0.00467 0.01677 0.13144 0.14331 -1.67820 Item Value Threshold Converged? Maximum Force 0.010323 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.430412 0.001800 NO RMS Displacement 0.053937 0.001200 NO Predicted change in Energy=-1.875164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120502 0.169460 0.440278 2 6 0 -2.122518 1.122741 0.243382 3 6 0 -0.837585 0.723157 -0.147751 4 6 0 -0.546274 -0.641835 -0.331774 5 6 0 -1.555805 -1.596750 -0.112266 6 6 0 -2.833873 -1.190288 0.265194 7 1 0 0.026966 2.724468 0.057224 8 1 0 -4.120820 0.480337 0.734157 9 1 0 -2.341376 2.178800 0.394139 10 6 0 0.240072 1.732141 -0.386974 11 6 0 0.823903 -1.059946 -0.716105 12 1 0 -1.333720 -2.656237 -0.225453 13 1 0 -3.612935 -1.932966 0.431276 14 1 0 1.070055 -0.818358 -1.761034 15 8 0 1.497407 1.382621 0.216273 16 8 0 1.654392 -0.608772 1.756791 17 16 0 2.008786 -0.189265 0.396585 18 1 0 0.442480 1.851891 -1.473789 19 1 0 0.974474 -2.153021 -0.602367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394088 0.000000 3 C 2.421584 1.401323 0.000000 4 C 2.807296 2.434970 1.407810 0.000000 5 C 2.423443 2.800585 2.428799 1.406840 0.000000 6 C 1.400616 2.420041 2.795883 2.426990 1.393250 7 H 4.072020 2.687093 2.189683 3.436848 4.605086 8 H 1.087955 2.155633 3.408278 3.895235 3.407348 9 H 2.155601 1.088985 2.161927 3.421304 3.889517 10 C 3.797338 2.520030 1.495534 2.501430 3.792381 11 C 4.290336 3.790268 2.502603 1.483210 2.513123 12 H 3.408864 3.888789 3.416503 2.165454 1.088415 13 H 2.159344 3.404994 3.884949 3.413747 2.154127 14 H 4.835527 4.240056 2.935650 2.164824 3.196790 15 O 4.779855 3.629343 2.453486 2.928380 4.278632 16 O 5.013827 4.421944 3.407530 3.034160 3.843805 17 S 5.142002 4.337339 3.038198 2.695118 3.866038 18 H 4.380532 3.171680 2.161246 2.915562 4.211889 19 H 4.821810 4.586640 3.429670 2.160921 2.636655 6 7 8 9 10 6 C 0.000000 7 H 4.853140 0.000000 8 H 2.160358 4.764294 0.000000 9 H 3.407335 2.453631 2.483307 0.000000 10 C 4.291276 1.107899 4.673471 2.733773 0.000000 11 C 3.789361 3.943975 5.378291 4.662736 2.871399 12 H 2.154113 5.557280 4.304286 4.977635 4.664844 13 H 1.089078 5.922878 2.484696 4.304052 5.380353 14 H 4.414135 4.116518 5.904047 5.026489 3.013629 15 O 5.038079 1.997010 5.713737 3.924511 1.437694 16 O 4.765243 4.080139 5.965317 5.059005 3.475040 17 S 4.946783 3.540144 6.175305 4.952943 2.726558 18 H 4.797228 1.810537 5.251656 3.368364 1.111969 19 H 4.022813 5.012259 5.889218 5.545499 3.959827 11 12 13 14 15 11 C 0.000000 12 H 2.728410 0.000000 13 H 4.665209 2.479765 0.000000 14 H 1.100378 3.393220 5.289515 0.000000 15 O 2.699828 4.952048 6.095484 2.989428 0.000000 16 O 2.647354 4.129191 5.590635 3.572179 2.522595 17 S 1.843939 4.200622 5.886038 2.435630 1.662783 18 H 3.032881 5.003644 5.865220 2.758005 2.046802 19 H 1.109244 2.392289 4.707564 1.770019 3.666660 16 17 18 19 16 O 0.000000 17 S 1.466881 0.000000 18 H 4.237952 3.180870 0.000000 19 H 2.900452 2.433936 4.133004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945185 0.420094 -0.460269 2 6 0 1.880149 1.297168 -0.260466 3 6 0 0.658838 0.817601 0.231591 4 6 0 0.498717 -0.552129 0.514662 5 6 0 1.574124 -1.431332 0.291722 6 6 0 2.788766 -0.944611 -0.186705 7 1 0 -0.387499 2.721832 -0.040065 8 1 0 3.896582 0.793930 -0.832744 9 1 0 1.997076 2.355802 -0.487425 10 6 0 -0.487961 1.746141 0.475081 11 6 0 -0.806136 -1.057705 1.006252 12 1 0 1.452197 -2.496089 0.481652 13 1 0 3.619353 -1.628614 -0.355101 14 1 0 -1.013981 -0.770135 2.047855 15 8 0 -1.741502 1.253981 -0.028283 16 8 0 -1.809140 -0.839544 -1.434008 17 16 0 -2.122672 -0.363620 -0.082367 18 1 0 -0.639311 1.918953 1.563063 19 1 0 -0.866617 -2.164630 0.967745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9668973 0.7954177 0.6633902 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 344.9625844984 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999850 -0.012275 0.007807 -0.009353 Ang= -1.98 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) = -0.753784679413E-01 A.U. after 18 cycles NFock= 17 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 -0.000919025 -0.000512005 -0.000098912 2 6 0.000658550 0.000556173 -0.000396785 3 6 0.000946190 -0.001037275 -0.000904751 4 6 -0.004315521 -0.002717272 -0.000329200 5 6 0.002230703 0.000278302 -0.000263382 6 6 -0.001297538 0.000192411 0.000338951 7 1 -0.000556514 0.000204886 0.000545701 8 1 -0.000184504 0.000026316 0.000322373 9 1 -0.000005187 0.000138005 0.000191553 10 6 0.002913715 0.000974451 -0.000491999 11 6 0.003454700 -0.000274194 0.002555728 12 1 -0.000112547 0.000039465 -0.000336250 13 1 -0.000144421 -0.000147965 0.000019940 14 1 -0.001094149 0.000550097 -0.001296909 15 8 -0.000800724 0.008375016 -0.007097919 16 8 0.004720035 -0.001959682 -0.003888778 17 16 -0.004917715 -0.006753993 0.011043937 18 1 -0.000373835 0.000440712 0.001025262 19 1 -0.000202214 0.001626552 -0.000938560 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043937 RMS 0.002744774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007830614 RMS 0.001435241 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -9.54D-04 DEPred=-1.88D-03 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.9946D+00 1.3225D+00 Trust test= 5.09D-01 RLast= 4.41D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00376 0.01117 0.01464 0.01619 0.01750 Eigenvalues --- 0.01991 0.02041 0.02074 0.02122 0.02124 Eigenvalues --- 0.02154 0.03708 0.04588 0.06053 0.06810 Eigenvalues --- 0.07146 0.09317 0.10350 0.11113 0.12127 Eigenvalues --- 0.13695 0.15987 0.16000 0.16000 0.16026 Eigenvalues --- 0.17897 0.21316 0.21997 0.22258 0.22722 Eigenvalues --- 0.24333 0.24666 0.29892 0.30552 0.31653 Eigenvalues --- 0.32048 0.33841 0.34827 0.34885 0.34909 Eigenvalues --- 0.34939 0.36578 0.39281 0.40683 0.42527 Eigenvalues --- 0.43885 0.45645 0.45921 0.49775 0.60263 Eigenvalues --- 0.97510 RFO step: Lambda=-1.43953648D-03 EMin= 3.75672181D-03 Quartic linear search produced a step of -0.29040. Iteration 1 RMS(Cart)= 0.02494505 RMS(Int)= 0.00075364 Iteration 2 RMS(Cart)= 0.00071957 RMS(Int)= 0.00020024 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00020024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63445 0.00141 0.00029 0.00219 0.00248 2.63693 R2 2.64678 0.00030 0.00141 -0.00191 -0.00050 2.64628 R3 2.05594 0.00026 -0.00063 0.00191 0.00128 2.05722 R4 2.64812 0.00043 0.00128 -0.00205 -0.00077 2.64735 R5 2.05788 0.00016 0.00003 0.00027 0.00030 2.05818 R6 2.66038 0.00064 0.00128 -0.00161 -0.00030 2.66007 R7 2.82615 0.00245 0.00404 -0.00023 0.00390 2.83005 R8 2.65854 -0.00102 0.00396 -0.01180 -0.00785 2.65069 R9 2.80286 0.00113 0.00435 -0.00735 -0.00305 2.79981 R10 2.63286 0.00148 0.00009 0.00264 0.00273 2.63559 R11 2.05681 -0.00003 0.00051 -0.00122 -0.00071 2.05609 R12 2.05806 0.00021 -0.00038 0.00138 0.00100 2.05906 R13 2.09363 0.00051 -0.00164 0.00319 0.00155 2.09517 R14 2.71685 -0.00156 0.00118 -0.00164 -0.00041 2.71644 R15 2.10132 -0.00102 -0.00148 -0.00290 -0.00438 2.09693 R16 2.07941 0.00111 -0.00791 0.01772 0.00981 2.08923 R17 3.48454 0.00037 0.00515 0.00174 0.00682 3.49136 R18 2.09617 -0.00173 -0.00327 -0.00271 -0.00598 2.09019 R19 3.14220 0.00783 -0.00900 0.02036 0.01133 3.15354 R20 2.77200 -0.00419 0.00022 -0.01360 -0.01338 2.75862 A1 2.09404 -0.00008 0.00022 -0.00022 0.00000 2.09405 A2 2.09551 0.00007 -0.00039 0.00132 0.00093 2.09644 A3 2.09363 0.00001 0.00015 -0.00109 -0.00093 2.09269 A4 2.09537 0.00025 -0.00011 0.00114 0.00102 2.09639 A5 2.09405 -0.00014 0.00002 -0.00039 -0.00037 2.09369 A6 2.09376 -0.00010 0.00009 -0.00075 -0.00065 2.09311 A7 2.09751 -0.00082 0.00084 -0.00554 -0.00471 2.09280 A8 2.10948 -0.00050 0.00016 -0.00029 -0.00012 2.10936 A9 2.07616 0.00132 -0.00106 0.00573 0.00479 2.08095 A10 2.08201 0.00108 -0.00145 0.00812 0.00668 2.08869 A11 2.09249 -0.00227 0.00294 -0.02174 -0.01886 2.07363 A12 2.10830 0.00120 -0.00161 0.01387 0.01232 2.12062 A13 2.09730 -0.00015 0.00024 -0.00220 -0.00198 2.09532 A14 2.09218 0.00009 0.00046 -0.00061 -0.00014 2.09204 A15 2.09362 0.00006 -0.00067 0.00282 0.00216 2.09579 A16 2.09997 -0.00027 0.00017 -0.00108 -0.00092 2.09905 A17 2.09045 0.00015 0.00012 -0.00027 -0.00014 2.09031 A18 2.09275 0.00012 -0.00029 0.00134 0.00106 2.09381 A19 1.98400 -0.00010 0.00165 -0.01087 -0.00926 1.97474 A20 1.98128 0.00069 0.00214 -0.00897 -0.00693 1.97435 A21 1.93924 -0.00056 -0.00065 0.00536 0.00479 1.94403 A22 1.79030 -0.00004 -0.00009 0.00461 0.00449 1.79478 A23 1.90755 0.00006 -0.00103 0.00111 0.00007 1.90761 A24 1.85156 -0.00001 -0.00232 0.01006 0.00779 1.85935 A25 1.97232 -0.00215 0.00587 -0.02816 -0.02232 1.95000 A26 1.87984 0.00221 0.00052 0.00608 0.00651 1.88635 A27 1.95694 0.00005 -0.00226 0.01173 0.00944 1.96638 A28 1.90245 0.00067 -0.00067 -0.00080 -0.00151 1.90094 A29 1.85808 0.00019 -0.00304 0.00481 0.00178 1.85987 A30 1.89252 -0.00098 -0.00065 0.00721 0.00653 1.89905 A31 2.14633 -0.00048 0.00148 0.00731 0.00862 2.15495 A32 1.75515 -0.00195 0.00525 -0.03048 -0.02494 1.73022 A33 1.84342 0.00204 0.01093 -0.01366 -0.00147 1.84195 A34 1.87193 0.00467 0.03418 0.06440 0.09939 1.97132 D1 0.01555 -0.00013 0.00201 -0.00746 -0.00544 0.01011 D2 -3.12547 -0.00017 0.00235 -0.00670 -0.00431 -3.12978 D3 -3.13078 -0.00009 0.00064 -0.00606 -0.00543 -3.13621 D4 0.01138 -0.00013 0.00097 -0.00530 -0.00431 0.00708 D5 -0.00579 0.00019 -0.00106 0.00626 0.00518 -0.00061 D6 3.12908 0.00013 -0.00129 0.00663 0.00533 3.13441 D7 3.14054 0.00015 0.00032 0.00485 0.00517 -3.13748 D8 -0.00778 0.00009 0.00009 0.00522 0.00532 -0.00246 D9 -0.00983 -0.00017 0.00011 -0.00335 -0.00319 -0.01302 D10 3.12298 -0.00052 0.00964 -0.01701 -0.00730 3.11568 D11 3.13119 -0.00013 -0.00022 -0.00411 -0.00431 3.12688 D12 -0.01919 -0.00048 0.00930 -0.01777 -0.00842 -0.02760 D13 -0.00559 0.00040 -0.00313 0.01519 0.01203 0.00644 D14 -3.11758 0.00022 0.00066 0.00519 0.00584 -3.11174 D15 -3.13856 0.00075 -0.01246 0.02861 0.01609 -3.12247 D16 0.03263 0.00058 -0.00866 0.01862 0.00990 0.04254 D17 0.30576 -0.00006 -0.00492 0.00679 0.00185 0.30762 D18 2.34344 0.00032 -0.00230 -0.00129 -0.00366 2.33978 D19 -1.85462 0.00037 -0.00429 0.00935 0.00504 -1.84958 D20 -2.84451 -0.00041 0.00447 -0.00676 -0.00227 -2.84678 D21 -0.80683 -0.00004 0.00708 -0.01484 -0.00778 -0.81462 D22 1.27829 0.00002 0.00509 -0.00420 0.00091 1.27920 D23 0.01534 -0.00035 0.00408 -0.01641 -0.01232 0.00302 D24 -3.11264 -0.00032 0.00157 -0.01727 -0.01571 -3.12836 D25 3.12706 -0.00023 0.00037 -0.00695 -0.00651 3.12055 D26 -0.00092 -0.00020 -0.00214 -0.00780 -0.00990 -0.01082 D27 -1.26897 -0.00004 -0.00722 0.03938 0.03215 -1.23682 D28 0.83340 0.00097 -0.00399 0.02506 0.02092 0.85433 D29 2.91412 0.00122 -0.00580 0.04482 0.03905 2.95317 D30 1.90267 -0.00022 -0.00338 0.02935 0.02596 1.92863 D31 -2.27814 0.00079 -0.00015 0.01502 0.01473 -2.26341 D32 -0.19742 0.00104 -0.00195 0.03479 0.03285 -0.16456 D33 -0.00975 0.00006 -0.00203 0.00583 0.00379 -0.00595 D34 3.13858 0.00012 -0.00180 0.00547 0.00365 -3.14096 D35 3.11822 0.00003 0.00049 0.00666 0.00717 3.12539 D36 -0.01664 0.00009 0.00072 0.00630 0.00703 -0.00961 D37 0.56245 -0.00158 0.00728 -0.02603 -0.01861 0.54384 D38 2.71057 -0.00134 0.01044 -0.04118 -0.03072 2.67985 D39 -1.57203 -0.00129 0.00840 -0.03422 -0.02575 -1.59777 D40 -0.90528 -0.00177 0.01322 -0.05095 -0.03741 -0.94269 D41 1.03961 0.00319 0.05724 0.00322 0.06041 1.10001 D42 1.24054 -0.00262 0.02031 -0.08197 -0.06146 1.17908 D43 -3.09776 0.00234 0.06433 -0.02780 0.03635 -3.06141 D44 -3.02660 -0.00256 0.01601 -0.07280 -0.05661 -3.08322 D45 -1.08172 0.00240 0.06003 -0.01863 0.04120 -1.04052 D46 0.24454 0.00107 -0.01392 0.04350 0.02901 0.27356 D47 -1.67820 -0.00184 -0.04162 0.05046 0.00982 -1.66838 Item Value Threshold Converged? Maximum Force 0.007831 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.153767 0.001800 NO RMS Displacement 0.024758 0.001200 NO Predicted change in Energy=-9.527818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.121410 0.170724 0.441334 2 6 0 -2.121991 1.122908 0.237247 3 6 0 -0.837620 0.721383 -0.152281 4 6 0 -0.551284 -0.646265 -0.322662 5 6 0 -1.558557 -1.598591 -0.108174 6 6 0 -2.837643 -1.189639 0.268476 7 1 0 0.015887 2.725302 0.029718 8 1 0 -4.120841 0.483064 0.739161 9 1 0 -2.340109 2.180055 0.382498 10 6 0 0.238371 1.731188 -0.407881 11 6 0 0.825102 -1.046244 -0.697767 12 1 0 -1.337398 -2.657273 -0.226946 13 1 0 -3.618873 -1.930646 0.435299 14 1 0 1.062955 -0.765931 -1.740426 15 8 0 1.492749 1.386574 0.203776 16 8 0 1.696825 -0.690142 1.772564 17 16 0 2.001736 -0.185461 0.437144 18 1 0 0.437127 1.844627 -1.493675 19 1 0 0.988099 -2.137454 -0.619620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395402 0.000000 3 C 2.423077 1.400915 0.000000 4 C 2.802983 2.431172 1.407651 0.000000 5 C 2.423828 2.800595 2.429810 1.402686 0.000000 6 C 1.400354 2.420952 2.798059 2.423250 1.394693 7 H 4.066685 2.679786 2.185700 3.437051 4.603687 8 H 1.088632 2.157944 3.410426 3.891606 3.408308 9 H 2.156689 1.089143 2.161293 3.418367 3.889698 10 C 3.800572 2.521409 1.497596 2.506612 3.795551 11 C 4.284100 3.776881 2.487308 1.481594 2.516850 12 H 3.409818 3.888551 3.416236 2.161316 1.088037 13 H 2.159458 3.406475 3.887657 3.410901 2.156508 14 H 4.811062 4.197951 2.889031 2.151777 3.198421 15 O 4.777571 3.624498 2.449464 2.930468 4.280069 16 O 5.072342 4.497522 3.481500 3.073417 3.867812 17 S 5.135515 4.330925 3.038376 2.703249 3.869108 18 H 4.382853 3.172705 2.164716 2.924512 4.214038 19 H 4.831291 4.586594 3.424121 2.163683 2.652811 6 7 8 9 10 6 C 0.000000 7 H 4.850402 0.000000 8 H 2.160110 4.758514 0.000000 9 H 3.408134 2.443862 2.485557 0.000000 10 C 4.295411 1.108717 4.677206 2.733997 0.000000 11 C 3.790763 3.925381 5.372699 4.646992 2.853492 12 H 2.156415 5.556021 4.306116 4.977609 4.666302 13 H 1.089606 5.920627 2.484009 4.305333 5.385008 14 H 4.407934 4.051971 5.880484 4.976594 2.948088 15 O 5.039182 2.000902 5.710986 3.918208 1.437479 16 O 4.803455 4.186684 6.024083 5.144624 3.569911 17 S 4.945343 3.547130 6.166368 4.944722 2.738077 18 H 4.799590 1.809352 5.254949 3.368320 1.109649 19 H 4.040219 5.001323 5.900395 5.542751 3.946304 11 12 13 14 15 11 C 0.000000 12 H 2.737424 0.000000 13 H 4.670644 2.484287 0.000000 14 H 1.105572 3.410204 5.292434 0.000000 15 O 2.679017 4.954589 6.098051 2.932222 0.000000 16 O 2.643718 4.132088 5.619944 3.570524 2.610650 17 S 1.847549 4.207218 5.885314 2.441325 1.668779 18 H 3.023430 5.002064 5.867262 2.695841 2.050728 19 H 1.106081 2.415023 4.730730 1.772819 3.653960 16 17 18 19 16 O 0.000000 17 S 1.459801 0.000000 18 H 4.322061 3.208944 0.000000 19 H 2.884363 2.440182 4.113941 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946946 0.392406 -0.484814 2 6 0 1.888583 1.282034 -0.296202 3 6 0 0.667704 0.823584 0.215504 4 6 0 0.503998 -0.539838 0.524956 5 6 0 1.569535 -1.429987 0.325475 6 6 0 2.785361 -0.963360 -0.173721 7 1 0 -0.354598 2.732403 -0.082140 8 1 0 3.897309 0.749534 -0.877739 9 1 0 2.011082 2.334413 -0.548641 10 6 0 -0.468267 1.769488 0.455566 11 6 0 -0.809440 -1.004976 1.028595 12 1 0 1.442480 -2.486582 0.551947 13 1 0 3.611944 -1.656170 -0.328692 14 1 0 -1.003544 -0.647418 2.056586 15 8 0 -1.726465 1.276608 -0.034690 16 8 0 -1.859732 -0.946519 -1.396836 17 16 0 -2.120375 -0.343966 -0.092990 18 1 0 -0.607301 1.968305 1.538369 19 1 0 -0.888314 -2.107844 1.058204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9493360 0.7933018 0.6595569 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 344.5304122121 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014664 -0.001882 0.002752 Ang= 1.72 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) = -0.762572861581E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580466 -0.000486262 -0.000043295 2 6 0.000224110 0.000610837 -0.000132853 3 6 -0.001018874 0.000781847 -0.000963215 4 6 -0.000800397 -0.000273468 -0.000281991 5 6 0.000024099 -0.001081804 0.000386839 6 6 -0.001112712 0.000242309 0.000281227 7 1 0.000001704 0.000172270 0.000167947 8 1 0.000212067 0.000087313 0.000086759 9 1 -0.000166568 0.000048972 0.000127374 10 6 0.000649498 -0.000285061 0.002577676 11 6 0.003695131 -0.000557663 -0.000869738 12 1 -0.000202798 -0.000298288 -0.000005688 13 1 0.000179313 -0.000017646 -0.000092367 14 1 -0.000008513 -0.000346068 0.000616647 15 8 0.000288025 0.003818859 -0.003044359 16 8 0.001053104 0.001473660 -0.000960190 17 16 -0.002557052 -0.004672567 0.001916102 18 1 0.000285245 -0.000026470 0.000599455 19 1 -0.000164913 0.000809230 -0.000366331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672567 RMS 0.001265100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002843403 RMS 0.000674556 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 Update second derivatives using D2CorX and points 11 12 13 DE= -8.79D-04 DEPred=-9.53D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.9946D+00 5.7934D-01 Trust test= 9.22D-01 RLast= 1.93D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00888 0.01451 0.01617 0.01719 Eigenvalues --- 0.01999 0.02040 0.02074 0.02121 0.02124 Eigenvalues --- 0.02154 0.04320 0.04638 0.06111 0.06839 Eigenvalues --- 0.07175 0.09374 0.10699 0.11087 0.12155 Eigenvalues --- 0.14191 0.15996 0.16000 0.16019 0.16056 Eigenvalues --- 0.18513 0.21713 0.21999 0.22201 0.22686 Eigenvalues --- 0.24382 0.24676 0.29692 0.30387 0.31638 Eigenvalues --- 0.32023 0.33831 0.34826 0.34893 0.34916 Eigenvalues --- 0.34939 0.36447 0.39470 0.40741 0.42303 Eigenvalues --- 0.43868 0.44812 0.45828 0.48143 0.62332 Eigenvalues --- 0.96481 RFO step: Lambda=-3.64860657D-04 EMin= 3.88913401D-03 Quartic linear search produced a step of -0.02329. Iteration 1 RMS(Cart)= 0.01520085 RMS(Int)= 0.00026283 Iteration 2 RMS(Cart)= 0.00025446 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63693 0.00070 -0.00006 0.00154 0.00150 2.63842 R2 2.64628 0.00015 0.00001 -0.00060 -0.00057 2.64572 R3 2.05722 -0.00015 -0.00003 0.00022 0.00019 2.05741 R4 2.64735 0.00039 0.00002 0.00017 0.00018 2.64752 R5 2.05818 0.00010 -0.00001 0.00039 0.00038 2.05857 R6 2.66007 0.00168 0.00001 0.00093 0.00091 2.66098 R7 2.83005 0.00096 -0.00009 0.00311 0.00299 2.83304 R8 2.65069 0.00151 0.00018 -0.00131 -0.00113 2.64956 R9 2.79981 0.00238 0.00007 0.00261 0.00269 2.80250 R10 2.63559 0.00096 -0.00006 0.00210 0.00204 2.63763 R11 2.05609 0.00025 0.00002 0.00015 0.00017 2.05626 R12 2.05906 -0.00013 -0.00002 0.00009 0.00006 2.05912 R13 2.09517 0.00022 -0.00004 0.00202 0.00199 2.09716 R14 2.71644 -0.00106 0.00001 -0.00413 -0.00419 2.71225 R15 2.09693 -0.00054 0.00010 -0.00237 -0.00227 2.09467 R16 2.08923 -0.00067 -0.00023 0.00266 0.00243 2.09166 R17 3.49136 -0.00092 -0.00016 -0.01313 -0.01319 3.47817 R18 2.09019 -0.00085 0.00014 -0.00353 -0.00339 2.08680 R19 3.15354 0.00284 -0.00026 0.01402 0.01374 3.16728 R20 2.75862 -0.00161 0.00031 -0.00345 -0.00313 2.75549 A1 2.09405 0.00029 0.00000 0.00003 0.00003 2.09408 A2 2.09644 -0.00029 -0.00002 -0.00043 -0.00046 2.09598 A3 2.09269 0.00000 0.00002 0.00039 0.00041 2.09310 A4 2.09639 0.00006 -0.00002 0.00162 0.00157 2.09796 A5 2.09369 -0.00021 0.00001 -0.00158 -0.00156 2.09213 A6 2.09311 0.00015 0.00002 -0.00005 -0.00002 2.09309 A7 2.09280 -0.00001 0.00011 -0.00287 -0.00274 2.09006 A8 2.10936 0.00015 0.00000 -0.00635 -0.00624 2.10312 A9 2.08095 -0.00014 -0.00011 0.00919 0.00895 2.08990 A10 2.08869 -0.00030 -0.00016 0.00235 0.00220 2.09090 A11 2.07363 -0.00011 0.00044 -0.00303 -0.00270 2.07092 A12 2.12062 0.00041 -0.00029 0.00061 0.00041 2.12103 A13 2.09532 -0.00015 0.00005 -0.00022 -0.00019 2.09512 A14 2.09204 0.00034 0.00000 0.00083 0.00084 2.09288 A15 2.09579 -0.00019 -0.00005 -0.00058 -0.00062 2.09516 A16 2.09905 0.00011 0.00002 -0.00093 -0.00090 2.09815 A17 2.09031 0.00010 0.00000 0.00101 0.00101 2.09132 A18 2.09381 -0.00021 -0.00002 -0.00010 -0.00012 2.09368 A19 1.97474 0.00027 0.00022 -0.00368 -0.00346 1.97128 A20 1.97435 0.00130 0.00016 0.01108 0.01098 1.98533 A21 1.94403 -0.00052 -0.00011 -0.00316 -0.00318 1.94085 A22 1.79478 -0.00028 -0.00010 0.00174 0.00180 1.79659 A23 1.90761 0.00009 0.00000 -0.00059 -0.00063 1.90699 A24 1.85935 -0.00091 -0.00018 -0.00526 -0.00544 1.85391 A25 1.95000 0.00033 0.00052 -0.00848 -0.00794 1.94206 A26 1.88635 -0.00021 -0.00015 0.00636 0.00611 1.89246 A27 1.96638 -0.00014 -0.00022 0.00069 0.00047 1.96685 A28 1.90094 -0.00024 0.00004 -0.00064 -0.00057 1.90037 A29 1.85987 -0.00020 -0.00004 -0.00247 -0.00253 1.85734 A30 1.89905 0.00046 -0.00015 0.00466 0.00453 1.90358 A31 2.15495 -0.00099 -0.00020 -0.00292 -0.00360 2.15136 A32 1.73022 0.00080 0.00058 0.00088 0.00127 1.73149 A33 1.84195 0.00210 0.00003 0.01708 0.01720 1.85916 A34 1.97132 -0.00079 -0.00231 -0.01266 -0.01496 1.95636 D1 0.01011 0.00006 0.00013 -0.00109 -0.00094 0.00917 D2 -3.12978 0.00015 0.00010 0.00120 0.00130 -3.12849 D3 -3.13621 -0.00006 0.00013 -0.00462 -0.00448 -3.14069 D4 0.00708 0.00002 0.00010 -0.00234 -0.00224 0.00484 D5 -0.00061 -0.00001 -0.00012 0.00290 0.00279 0.00218 D6 3.13441 -0.00005 -0.00012 0.00139 0.00126 3.13566 D7 -3.13748 0.00012 -0.00012 0.00642 0.00632 -3.13116 D8 -0.00246 0.00008 -0.00012 0.00491 0.00479 0.00232 D9 -0.01302 0.00001 0.00007 -0.00199 -0.00195 -0.01497 D10 3.11568 0.00020 0.00017 -0.00445 -0.00428 3.11140 D11 3.12688 -0.00008 0.00010 -0.00427 -0.00419 3.12269 D12 -0.02760 0.00012 0.00020 -0.00673 -0.00652 -0.03412 D13 0.00644 -0.00012 -0.00028 0.00328 0.00304 0.00948 D14 -3.11174 0.00008 -0.00014 0.00683 0.00677 -3.10497 D15 -3.12247 -0.00031 -0.00037 0.00582 0.00546 -3.11701 D16 0.04254 -0.00012 -0.00023 0.00937 0.00919 0.05172 D17 0.30762 -0.00025 -0.00004 0.01966 0.01970 0.32732 D18 2.33978 0.00047 0.00009 0.02700 0.02723 2.36701 D19 -1.84958 -0.00017 -0.00012 0.02566 0.02555 -1.82403 D20 -2.84678 -0.00006 0.00005 0.01712 0.01729 -2.82950 D21 -0.81462 0.00067 0.00018 0.02446 0.02481 -0.78980 D22 1.27920 0.00003 -0.00002 0.02312 0.02314 1.30234 D23 0.00302 0.00017 0.00029 -0.00151 -0.00124 0.00178 D24 -3.12836 0.00008 0.00037 -0.00481 -0.00444 -3.13279 D25 3.12055 -0.00005 0.00015 -0.00520 -0.00512 3.11543 D26 -0.01082 -0.00014 0.00023 -0.00850 -0.00832 -0.01914 D27 -1.23682 -0.00028 -0.00075 -0.01210 -0.01285 -1.24967 D28 0.85433 -0.00051 -0.00049 -0.01391 -0.01444 0.83989 D29 2.95317 -0.00017 -0.00091 -0.00337 -0.00432 2.94885 D30 1.92863 -0.00007 -0.00060 -0.00851 -0.00908 1.91955 D31 -2.26341 -0.00030 -0.00034 -0.01032 -0.01067 -2.27407 D32 -0.16456 0.00005 -0.00077 0.00022 -0.00054 -0.16511 D33 -0.00595 -0.00010 -0.00009 -0.00158 -0.00168 -0.00764 D34 -3.14096 -0.00007 -0.00009 -0.00007 -0.00015 -3.14111 D35 3.12539 -0.00001 -0.00017 0.00173 0.00153 3.12693 D36 -0.00961 0.00003 -0.00016 0.00324 0.00306 -0.00655 D37 0.54384 -0.00128 0.00043 -0.05525 -0.05476 0.48908 D38 2.67985 -0.00043 0.00072 -0.05260 -0.05179 2.62806 D39 -1.59777 -0.00081 0.00060 -0.05455 -0.05383 -1.65160 D40 -0.94269 -0.00028 0.00087 -0.01131 -0.01040 -0.95309 D41 1.10001 -0.00015 -0.00141 -0.01921 -0.02059 1.07942 D42 1.17908 -0.00015 0.00143 -0.01813 -0.01670 1.16239 D43 -3.06141 -0.00002 -0.00085 -0.02603 -0.02689 -3.08829 D44 -3.08322 -0.00026 0.00132 -0.01887 -0.01755 -3.10077 D45 -1.04052 -0.00013 -0.00096 -0.02678 -0.02774 -1.06826 D46 0.27356 0.00148 -0.00068 0.04303 0.04236 0.31592 D47 -1.66838 -0.00106 -0.00023 0.02741 0.02726 -1.64111 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.085268 0.001800 NO RMS Displacement 0.015215 0.001200 NO Predicted change in Energy=-1.872870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.120505 0.169991 0.439265 2 6 0 -2.116525 1.119425 0.239376 3 6 0 -0.832622 0.716213 -0.150286 4 6 0 -0.552361 -0.652961 -0.322473 5 6 0 -1.562614 -1.602586 -0.114030 6 6 0 -2.842380 -1.190519 0.260917 7 1 0 0.018303 2.718881 0.053748 8 1 0 -4.117814 0.485457 0.741247 9 1 0 -2.331655 2.176563 0.390548 10 6 0 0.239795 1.732574 -0.404209 11 6 0 0.826896 -1.055888 -0.689410 12 1 0 -1.345926 -2.661623 -0.238567 13 1 0 -3.626374 -1.929705 0.422999 14 1 0 1.060712 -0.780677 -1.735701 15 8 0 1.509352 1.389265 0.170536 16 8 0 1.698402 -0.645019 1.782832 17 16 0 2.003332 -0.190992 0.431145 18 1 0 0.417301 1.865269 -1.490277 19 1 0 0.987807 -2.145489 -0.609874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396193 0.000000 3 C 2.424940 1.401008 0.000000 4 C 2.802295 2.429740 1.408130 0.000000 5 C 2.423879 2.800189 2.431261 1.402087 0.000000 6 C 1.400053 2.421399 2.800686 2.423531 1.395774 7 H 4.061720 2.673987 2.185493 3.440424 4.604620 8 H 1.088732 2.158460 3.411827 3.891009 3.408880 9 H 2.156615 1.089346 2.161533 3.417674 3.889472 10 C 3.800621 2.518411 1.499181 2.514948 3.802127 11 C 4.284701 3.776024 2.486965 1.483018 2.517877 12 H 3.409784 3.888261 3.417755 2.161367 1.088128 13 H 2.159837 3.407427 3.890320 3.411065 2.157431 14 H 4.807995 4.195968 2.887721 2.148378 3.191738 15 O 4.795249 3.636555 2.457797 2.943535 4.297572 16 O 5.068657 4.477632 3.463522 3.081933 3.892204 17 S 5.136543 4.327492 3.033763 2.704242 3.873730 18 H 4.371861 3.157255 2.162918 2.940322 4.223759 19 H 4.831186 4.584514 3.422648 2.163875 2.654289 6 7 8 9 10 6 C 0.000000 7 H 4.848694 0.000000 8 H 2.160172 4.750610 0.000000 9 H 3.408062 2.435127 2.484592 0.000000 10 C 4.299612 1.109768 4.675053 2.727841 0.000000 11 C 3.792735 3.931283 5.373330 4.646665 2.863834 12 H 2.157083 5.558452 4.306682 4.977499 4.674495 13 H 1.089639 5.918561 2.485116 4.305670 5.389232 14 H 4.403247 4.066405 5.878392 4.977384 2.960271 15 O 5.059745 2.001186 5.727789 3.927031 1.435259 16 O 4.820010 4.138634 6.015916 5.112841 3.544522 17 S 4.950652 3.542616 6.166212 4.939542 2.740071 18 H 4.798963 1.808830 5.239356 3.345320 1.108449 19 H 4.042348 5.004241 5.900404 5.540741 3.954895 11 12 13 14 15 11 C 0.000000 12 H 2.739124 0.000000 13 H 4.672540 2.484716 0.000000 14 H 1.106859 3.401657 5.286684 0.000000 15 O 2.680302 4.972893 6.120047 2.922955 0.000000 16 O 2.653359 4.173808 5.643829 3.578425 2.602604 17 S 1.840567 4.215455 5.892095 2.435464 1.676050 18 H 3.056520 5.016822 5.866325 2.734089 2.043883 19 H 1.104287 2.418795 4.733292 1.770739 3.657258 16 17 18 19 16 O 0.000000 17 S 1.458143 0.000000 18 H 4.319261 3.230413 0.000000 19 H 2.912284 2.436200 4.145693 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.946412 0.406630 -0.482634 2 6 0 1.879335 1.286904 -0.293368 3 6 0 0.661084 0.818557 0.215885 4 6 0 0.509897 -0.548052 0.519780 5 6 0 1.582700 -1.428771 0.321593 6 6 0 2.796991 -0.950663 -0.173480 7 1 0 -0.368658 2.721150 -0.094199 8 1 0 3.892574 0.772737 -0.877704 9 1 0 1.993687 2.340354 -0.546039 10 6 0 -0.476421 1.764593 0.458043 11 6 0 -0.804606 -1.025725 1.012986 12 1 0 1.465313 -2.486580 0.548048 13 1 0 3.629697 -1.636388 -0.327414 14 1 0 -0.995942 -0.678784 2.046504 15 8 0 -1.745128 1.271765 0.002552 16 8 0 -1.859136 -0.905430 -1.418847 17 16 0 -2.117577 -0.359663 -0.091621 18 1 0 -0.597138 1.978031 1.539030 19 1 0 -0.876529 -2.127443 1.035245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9517486 0.7910319 0.6589083 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 344.4246589524 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005155 -0.000308 -0.001939 Ang= -0.63 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) = -0.765257094867E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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 -0.000135161 -0.000428455 0.000066141 2 6 -0.000047790 0.000369550 -0.000020405 3 6 -0.001151023 0.000917730 -0.000533091 4 6 0.000359874 0.000420747 0.000231220 5 6 -0.000671833 -0.000835038 0.000225408 6 6 -0.000452266 0.000250884 0.000172073 7 1 0.000041310 -0.000152094 0.000060863 8 1 0.000232430 0.000085213 -0.000093862 9 1 -0.000171665 -0.000006750 0.000026745 10 6 -0.000123879 -0.000430087 0.002507483 11 6 0.001605207 -0.000177083 -0.001904116 12 1 -0.000170018 -0.000195008 0.000122475 13 1 0.000239843 0.000048382 -0.000116329 14 1 0.000296417 -0.000382175 0.000738747 15 8 0.000691443 0.001041733 -0.002396013 16 8 0.000250146 0.000238604 -0.000222804 17 16 -0.000929329 -0.000774058 0.001529740 18 1 0.000188515 0.000103330 -0.000267694 19 1 -0.000052223 -0.000095422 -0.000126580 ------------------------------------------------------------------- Cartesian Forces: Max 0.002507483 RMS 0.000723789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696135 RMS 0.000375611 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 11 12 13 14 DE= -2.68D-04 DEPred=-1.87D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.9946D+00 4.1849D-01 Trust test= 1.43D+00 RLast= 1.39D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00388 0.00497 0.01468 0.01601 0.01625 Eigenvalues --- 0.01999 0.02046 0.02075 0.02121 0.02124 Eigenvalues --- 0.02162 0.04352 0.04706 0.05976 0.06835 Eigenvalues --- 0.07180 0.09530 0.10773 0.11308 0.12195 Eigenvalues --- 0.13960 0.15973 0.16000 0.16001 0.16026 Eigenvalues --- 0.18915 0.21750 0.21999 0.22070 0.22877 Eigenvalues --- 0.24605 0.24747 0.30150 0.30287 0.31799 Eigenvalues --- 0.32208 0.33999 0.34828 0.34894 0.34924 Eigenvalues --- 0.34984 0.36079 0.39365 0.40691 0.43027 Eigenvalues --- 0.43860 0.45791 0.45831 0.48134 0.60252 Eigenvalues --- 0.96797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.23406730D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.88718 -0.88718 Iteration 1 RMS(Cart)= 0.01888460 RMS(Int)= 0.00052434 Iteration 2 RMS(Cart)= 0.00051799 RMS(Int)= 0.00025220 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00025220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63842 0.00013 0.00133 -0.00044 0.00091 2.63934 R2 2.64572 -0.00011 -0.00050 -0.00154 -0.00197 2.64374 R3 2.05741 -0.00021 0.00017 -0.00054 -0.00037 2.05703 R4 2.64752 0.00020 0.00016 -0.00063 -0.00052 2.64700 R5 2.05857 0.00003 0.00034 0.00001 0.00035 2.05891 R6 2.66098 0.00106 0.00080 0.00100 0.00175 2.66273 R7 2.83304 0.00014 0.00266 -0.00200 0.00058 2.83362 R8 2.64956 0.00134 -0.00100 0.00087 -0.00016 2.64940 R9 2.80250 0.00170 0.00239 0.00115 0.00364 2.80614 R10 2.63763 0.00021 0.00181 -0.00043 0.00142 2.63905 R11 2.05626 0.00014 0.00015 0.00005 0.00020 2.05647 R12 2.05912 -0.00022 0.00006 -0.00078 -0.00072 2.05840 R13 2.09716 -0.00012 0.00176 -0.00013 0.00163 2.09879 R14 2.71225 -0.00033 -0.00372 -0.00091 -0.00488 2.70737 R15 2.09467 0.00030 -0.00201 0.00305 0.00104 2.09571 R16 2.09166 -0.00073 0.00216 0.00111 0.00327 2.09493 R17 3.47817 0.00010 -0.01171 0.00038 -0.01107 3.46710 R18 2.08680 0.00008 -0.00301 0.00314 0.00013 2.08693 R19 3.16728 0.00072 0.01219 0.00232 0.01441 3.18169 R20 2.75549 -0.00033 -0.00278 -0.00139 -0.00417 2.75132 A1 2.09408 0.00027 0.00003 0.00049 0.00053 2.09461 A2 2.09598 -0.00029 -0.00041 -0.00146 -0.00187 2.09411 A3 2.09310 0.00002 0.00036 0.00099 0.00134 2.09444 A4 2.09796 -0.00010 0.00140 -0.00050 0.00080 2.09876 A5 2.09213 -0.00013 -0.00138 -0.00106 -0.00240 2.08973 A6 2.09309 0.00022 -0.00002 0.00157 0.00160 2.09469 A7 2.09006 0.00022 -0.00243 0.00076 -0.00157 2.08849 A8 2.10312 0.00038 -0.00553 -0.00054 -0.00572 2.09740 A9 2.08990 -0.00060 0.00794 -0.00023 0.00725 2.09715 A10 2.09090 -0.00051 0.00195 -0.00117 0.00080 2.09170 A11 2.07092 0.00032 -0.00240 0.00233 -0.00037 2.07055 A12 2.12103 0.00019 0.00037 -0.00114 -0.00050 2.12054 A13 2.09512 -0.00010 -0.00017 -0.00001 -0.00025 2.09487 A14 2.09288 0.00029 0.00075 0.00138 0.00216 2.09503 A15 2.09516 -0.00019 -0.00055 -0.00138 -0.00190 2.09326 A16 2.09815 0.00021 -0.00080 0.00044 -0.00033 2.09782 A17 2.09132 0.00004 0.00090 0.00103 0.00191 2.09324 A18 2.09368 -0.00025 -0.00011 -0.00146 -0.00158 2.09210 A19 1.97128 0.00008 -0.00307 -0.00110 -0.00410 1.96718 A20 1.98533 0.00084 0.00974 0.00652 0.01533 2.00065 A21 1.94085 -0.00033 -0.00282 -0.00282 -0.00535 1.93550 A22 1.79659 -0.00020 0.00160 0.00038 0.00250 1.79909 A23 1.90699 0.00007 -0.00055 -0.00028 -0.00094 1.90605 A24 1.85391 -0.00049 -0.00483 -0.00265 -0.00740 1.84651 A25 1.94206 0.00056 -0.00705 0.00487 -0.00215 1.93991 A26 1.89246 -0.00047 0.00542 -0.00373 0.00140 1.89386 A27 1.96685 -0.00002 0.00041 -0.00113 -0.00064 1.96621 A28 1.90037 -0.00020 -0.00051 -0.00183 -0.00228 1.89809 A29 1.85734 -0.00020 -0.00225 -0.00013 -0.00242 1.85492 A30 1.90358 0.00033 0.00402 0.00199 0.00610 1.90968 A31 2.15136 -0.00023 -0.00319 0.00223 -0.00260 2.14875 A32 1.73149 0.00021 0.00113 -0.00584 -0.00550 1.72599 A33 1.85916 0.00082 0.01526 -0.00139 0.01406 1.87322 A34 1.95636 -0.00017 -0.01327 0.00889 -0.00423 1.95213 D1 0.00917 0.00003 -0.00084 0.00034 -0.00046 0.00871 D2 -3.12849 0.00004 0.00115 -0.00106 0.00008 -3.12841 D3 -3.14069 0.00003 -0.00397 0.00274 -0.00120 3.14130 D4 0.00484 0.00003 -0.00199 0.00133 -0.00066 0.00418 D5 0.00218 -0.00002 0.00247 -0.00057 0.00194 0.00412 D6 3.13566 -0.00001 0.00111 0.00127 0.00237 3.13803 D7 -3.13116 -0.00001 0.00561 -0.00295 0.00269 -3.12847 D8 0.00232 0.00001 0.00425 -0.00111 0.00313 0.00545 D9 -0.01497 0.00001 -0.00173 0.00085 -0.00097 -0.01594 D10 3.11140 0.00011 -0.00380 -0.00011 -0.00389 3.10751 D11 3.12269 0.00001 -0.00372 0.00225 -0.00152 3.12117 D12 -0.03412 0.00010 -0.00578 0.00129 -0.00444 -0.03857 D13 0.00948 -0.00007 0.00269 -0.00183 0.00096 0.01044 D14 -3.10497 -0.00002 0.00600 -0.00251 0.00370 -3.10128 D15 -3.11701 -0.00018 0.00484 -0.00087 0.00399 -3.11302 D16 0.05172 -0.00013 0.00815 -0.00155 0.00673 0.05845 D17 0.32732 -0.00011 0.01748 0.01543 0.03316 0.36048 D18 2.36701 0.00027 0.02416 0.01969 0.04425 2.41126 D19 -1.82403 -0.00001 0.02267 0.01876 0.04142 -1.78261 D20 -2.82950 -0.00001 0.01534 0.01448 0.03015 -2.79934 D21 -0.78980 0.00038 0.02201 0.01874 0.04124 -0.74856 D22 1.30234 0.00009 0.02053 0.01781 0.03841 1.34075 D23 0.00178 0.00009 -0.00110 0.00161 0.00049 0.00227 D24 -3.13279 0.00007 -0.00393 0.00332 -0.00060 -3.13339 D25 3.11543 0.00004 -0.00454 0.00237 -0.00233 3.11311 D26 -0.01914 0.00002 -0.00738 0.00408 -0.00342 -0.02255 D27 -1.24967 0.00003 -0.01140 0.00422 -0.00721 -1.25688 D28 0.83989 -0.00018 -0.01281 0.00253 -0.01041 0.82947 D29 2.94885 -0.00011 -0.00383 0.00175 -0.00218 2.94668 D30 1.91955 0.00009 -0.00805 0.00352 -0.00444 1.91510 D31 -2.27407 -0.00012 -0.00946 0.00183 -0.00765 -2.28173 D32 -0.16511 -0.00004 -0.00048 0.00105 0.00058 -0.16452 D33 -0.00764 -0.00004 -0.00149 -0.00041 -0.00194 -0.00958 D34 -3.14111 -0.00006 -0.00013 -0.00227 -0.00239 3.13969 D35 3.12693 -0.00002 0.00136 -0.00212 -0.00084 3.12609 D36 -0.00655 -0.00004 0.00272 -0.00397 -0.00129 -0.00783 D37 0.48908 -0.00070 -0.04859 -0.03918 -0.08770 0.40138 D38 2.62806 -0.00027 -0.04595 -0.03666 -0.08241 2.54565 D39 -1.65160 -0.00047 -0.04775 -0.03784 -0.08525 -1.73685 D40 -0.95309 -0.00022 -0.00923 -0.01617 -0.02524 -0.97833 D41 1.07942 -0.00005 -0.01827 -0.00931 -0.02756 1.05186 D42 1.16239 0.00006 -0.01481 -0.01360 -0.02836 1.13402 D43 -3.08829 0.00023 -0.02386 -0.00674 -0.03068 -3.11897 D44 -3.10077 -0.00010 -0.01557 -0.01368 -0.02917 -3.12994 D45 -1.06826 0.00006 -0.02461 -0.00682 -0.03148 -1.09975 D46 0.31592 0.00117 0.03758 0.03731 0.07482 0.39074 D47 -1.64111 0.00020 0.02419 0.03880 0.06313 -1.57799 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.098259 0.001800 NO RMS Displacement 0.018888 0.001200 NO Predicted change in Energy=-1.473608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.118513 0.169242 0.436778 2 6 0 -2.111076 1.116633 0.241264 3 6 0 -0.827560 0.711922 -0.147135 4 6 0 -0.551483 -0.658802 -0.321314 5 6 0 -1.564764 -1.606046 -0.117344 6 6 0 -2.845065 -1.190677 0.254929 7 1 0 0.026570 2.707470 0.089855 8 1 0 -4.114346 0.488559 0.738872 9 1 0 -2.325778 2.173512 0.396136 10 6 0 0.240818 1.733493 -0.398989 11 6 0 0.830020 -1.066133 -0.682688 12 1 0 -1.352991 -2.665990 -0.243552 13 1 0 -3.630838 -1.928706 0.410986 14 1 0 1.065773 -0.794382 -1.731280 15 8 0 1.531275 1.387874 0.118540 16 8 0 1.686314 -0.600279 1.792547 17 16 0 2.002956 -0.198180 0.429535 18 1 0 0.385100 1.895056 -1.486630 19 1 0 0.986713 -2.156387 -0.602725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.425679 1.400734 0.000000 4 C 2.801785 2.429196 1.409057 0.000000 5 C 2.423393 2.800007 2.432557 1.402004 0.000000 6 C 1.399009 2.421283 2.802118 2.423936 1.396527 7 H 4.056414 2.668935 2.183555 3.440202 4.602358 8 H 1.088535 2.157588 3.411431 3.890299 3.408936 9 H 2.155731 1.089530 2.162417 3.418312 3.889456 10 C 3.798748 2.514327 1.499489 2.521279 3.806832 11 C 4.286055 3.777327 2.489150 1.484945 2.519149 12 H 3.408586 3.888184 3.419893 2.162699 1.088236 13 H 2.159752 3.407723 3.891373 3.410476 2.156827 14 H 4.810124 4.199437 2.891916 2.149861 3.191130 15 O 4.817350 3.654497 2.468116 2.953004 4.313312 16 O 5.051399 4.446846 3.435666 3.078891 3.902405 17 S 5.134637 4.323128 3.028640 2.702056 3.874248 18 H 4.353531 3.134079 2.159767 2.959280 4.234930 19 H 4.831356 4.584896 3.424376 2.165179 2.654903 6 7 8 9 10 6 C 0.000000 7 H 4.844491 0.000000 8 H 2.159887 4.742571 0.000000 9 H 3.406959 2.431555 2.481030 0.000000 10 C 4.301285 1.110632 4.670337 2.722730 0.000000 11 C 3.794850 3.934772 5.374445 4.649540 2.874986 12 H 2.156691 5.557735 4.305975 4.977579 4.681862 13 H 1.089256 5.913872 2.486857 4.304834 5.390499 14 H 4.404171 4.081598 5.880580 4.983665 2.974172 15 O 5.081327 2.001573 5.750358 3.946029 1.432678 16 O 4.821435 4.073710 5.995287 5.073536 3.512660 17 S 4.951651 3.530480 6.163497 4.935988 2.742799 18 H 4.794658 1.809382 5.213071 3.312281 1.109000 19 H 4.043599 5.005861 5.900545 5.542414 3.965984 11 12 13 14 15 11 C 0.000000 12 H 2.741883 0.000000 13 H 4.673266 2.482055 0.000000 14 H 1.108590 3.400980 5.285276 0.000000 15 O 2.675046 4.988377 6.142689 2.898408 0.000000 16 O 2.660272 4.201219 5.652038 3.583309 2.603669 17 S 1.834710 4.219658 5.893615 2.429587 1.683677 18 H 3.100471 5.036799 5.860875 2.785005 2.036546 19 H 1.104355 2.421346 4.732994 1.770577 3.657671 16 17 18 19 16 O 0.000000 17 S 1.455935 0.000000 18 H 4.321210 3.266617 0.000000 19 H 2.940789 2.435752 4.190157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.944852 0.419133 -0.477857 2 6 0 1.870136 1.291568 -0.291984 3 6 0 0.653635 0.815084 0.213134 4 6 0 0.512397 -0.553932 0.515276 5 6 0 1.592403 -1.426457 0.320589 6 6 0 2.805720 -0.938275 -0.169133 7 1 0 -0.388487 2.703737 -0.125812 8 1 0 3.888170 0.794032 -0.870933 9 1 0 1.979629 2.345513 -0.545531 10 6 0 -0.484934 1.760872 0.453159 11 6 0 -0.802906 -1.043600 1.000315 12 1 0 1.484379 -2.485665 0.545680 13 1 0 3.643673 -1.618153 -0.317725 14 1 0 -0.998772 -0.703441 2.037089 15 8 0 -1.767935 1.264493 0.053055 16 8 0 -1.844319 -0.866330 -1.441218 17 16 0 -2.113432 -0.376525 -0.096816 18 1 0 -0.577651 2.002715 1.531490 19 1 0 -0.865814 -2.146002 1.019109 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533584 0.7900886 0.6592422 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 344.3874544560 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004503 0.000323 -0.002052 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767262469449E-01 A.U. after 17 cycles NFock= 16 Conv=0.22D-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 -0.000130919 0.000058246 0.000130984 2 6 -0.000292409 0.000295057 0.000060080 3 6 -0.000765248 0.000039492 -0.000153393 4 6 0.001135868 0.000640656 0.000301673 5 6 -0.000627487 -0.000396048 0.000074197 6 6 0.000087088 -0.000216376 -0.000037056 7 1 0.000032544 -0.000300014 -0.000048683 8 1 0.000041556 0.000028147 -0.000101079 9 1 -0.000021631 -0.000029273 -0.000047334 10 6 -0.000688277 0.000481619 0.001459302 11 6 -0.000395302 -0.000442808 -0.002471699 12 1 -0.000005447 -0.000031530 0.000091807 13 1 0.000041838 0.000003623 0.000001297 14 1 0.000113849 -0.000461426 0.001226547 15 8 0.001431133 -0.002399121 -0.001032242 16 8 -0.000617720 -0.000627262 0.001134772 17 16 0.000578364 0.003140574 -0.000165757 18 1 0.000112253 0.000220174 -0.000445697 19 1 -0.000030052 -0.000003732 0.000022281 ------------------------------------------------------------------- Cartesian Forces: Max 0.003140574 RMS 0.000792450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893427 RMS 0.000359832 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 12 13 14 15 DE= -2.01D-04 DEPred=-1.47D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.9946D+00 6.4879D-01 Trust test= 1.36D+00 RLast= 2.16D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00264 0.00419 0.01477 0.01563 0.01625 Eigenvalues --- 0.01996 0.02047 0.02075 0.02122 0.02124 Eigenvalues --- 0.02162 0.04300 0.04612 0.05971 0.06860 Eigenvalues --- 0.07192 0.09526 0.10764 0.11682 0.12263 Eigenvalues --- 0.14965 0.15996 0.16000 0.16004 0.16034 Eigenvalues --- 0.19083 0.21670 0.21999 0.22440 0.23097 Eigenvalues --- 0.24603 0.24749 0.30151 0.30765 0.31854 Eigenvalues --- 0.32424 0.33967 0.34829 0.34893 0.34918 Eigenvalues --- 0.34981 0.36654 0.39506 0.40728 0.42944 Eigenvalues --- 0.43955 0.45801 0.46433 0.54352 0.59356 Eigenvalues --- 0.98859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.68118678D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74467 -0.89762 0.15296 Iteration 1 RMS(Cart)= 0.02116383 RMS(Int)= 0.00059169 Iteration 2 RMS(Cart)= 0.00061530 RMS(Int)= 0.00028451 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00028451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63934 0.00009 0.00045 0.00067 0.00116 2.64049 R2 2.64374 0.00023 -0.00138 0.00062 -0.00068 2.64306 R3 2.05703 -0.00006 -0.00031 0.00030 -0.00001 2.05702 R4 2.64700 0.00033 -0.00041 0.00078 0.00032 2.64733 R5 2.05891 -0.00003 0.00020 -0.00005 0.00015 2.05906 R6 2.66273 0.00024 0.00117 -0.00071 0.00043 2.66316 R7 2.83362 0.00018 -0.00002 0.00126 0.00113 2.83475 R8 2.64940 0.00074 0.00006 0.00004 0.00006 2.64946 R9 2.80614 0.00037 0.00230 -0.00220 0.00027 2.80641 R10 2.63905 -0.00003 0.00075 0.00023 0.00103 2.64009 R11 2.05647 0.00002 0.00013 -0.00008 0.00004 2.05651 R12 2.05840 -0.00003 -0.00055 0.00031 -0.00024 2.05816 R13 2.09879 -0.00029 0.00091 0.00001 0.00092 2.09971 R14 2.70737 0.00069 -0.00299 0.00098 -0.00228 2.70509 R15 2.09571 0.00048 0.00112 0.00159 0.00271 2.09842 R16 2.09493 -0.00125 0.00206 -0.00246 -0.00040 2.09454 R17 3.46710 0.00098 -0.00622 0.00250 -0.00350 3.46360 R18 2.08693 0.00000 0.00061 -0.00007 0.00054 2.08747 R19 3.18169 -0.00189 0.00863 -0.00364 0.00486 3.18655 R20 2.75132 0.00137 -0.00263 0.00101 -0.00162 2.74970 A1 2.09461 0.00004 0.00039 -0.00069 -0.00028 2.09433 A2 2.09411 -0.00006 -0.00133 0.00027 -0.00107 2.09304 A3 2.09444 0.00002 0.00093 0.00042 0.00134 2.09578 A4 2.09876 -0.00012 0.00036 0.00064 0.00088 2.09964 A5 2.08973 0.00004 -0.00155 -0.00008 -0.00157 2.08816 A6 2.09469 0.00008 0.00119 -0.00056 0.00069 2.09538 A7 2.08849 0.00027 -0.00075 -0.00007 -0.00070 2.08779 A8 2.09740 0.00037 -0.00330 -0.00283 -0.00566 2.09174 A9 2.09715 -0.00064 0.00403 0.00288 0.00630 2.10345 A10 2.09170 -0.00036 0.00026 -0.00052 -0.00024 2.09146 A11 2.07055 0.00048 0.00013 0.00475 0.00453 2.07508 A12 2.12054 -0.00013 -0.00043 -0.00417 -0.00427 2.11627 A13 2.09487 0.00007 -0.00016 0.00117 0.00093 2.09580 A14 2.09503 0.00000 0.00148 -0.00100 0.00052 2.09555 A15 2.09326 -0.00007 -0.00132 -0.00017 -0.00145 2.09181 A16 2.09782 0.00010 -0.00011 -0.00052 -0.00059 2.09723 A17 2.09324 -0.00003 0.00127 0.00029 0.00154 2.09478 A18 2.09210 -0.00008 -0.00116 0.00023 -0.00095 2.09116 A19 1.96718 0.00004 -0.00252 -0.00106 -0.00338 1.96379 A20 2.00065 0.00004 0.00973 0.00413 0.01264 2.01330 A21 1.93550 0.00000 -0.00350 -0.00076 -0.00396 1.93154 A22 1.79909 0.00006 0.00159 0.00100 0.00312 1.80221 A23 1.90605 -0.00002 -0.00060 -0.00070 -0.00141 1.90464 A24 1.84651 -0.00013 -0.00468 -0.00273 -0.00715 1.83936 A25 1.93991 0.00047 -0.00038 0.00101 0.00059 1.94050 A26 1.89386 -0.00042 0.00011 0.00184 0.00176 1.89562 A27 1.96621 0.00002 -0.00055 -0.00169 -0.00210 1.96411 A28 1.89809 -0.00012 -0.00161 -0.00055 -0.00214 1.89595 A29 1.85492 -0.00012 -0.00141 -0.00057 -0.00200 1.85292 A30 1.90968 0.00018 0.00385 -0.00010 0.00385 1.91353 A31 2.14875 0.00048 -0.00139 0.00504 0.00178 2.15054 A32 1.72599 -0.00006 -0.00429 -0.00166 -0.00687 1.71912 A33 1.87322 -0.00028 0.00784 -0.00217 0.00582 1.87903 A34 1.95213 0.00013 -0.00086 0.00388 0.00317 1.95530 D1 0.00871 0.00003 -0.00020 0.00062 0.00045 0.00916 D2 -3.12841 0.00001 -0.00014 0.00041 0.00028 -3.12812 D3 3.14130 0.00004 -0.00021 0.00037 0.00018 3.14148 D4 0.00418 0.00003 -0.00015 0.00016 0.00001 0.00419 D5 0.00412 -0.00004 0.00102 -0.00108 -0.00005 0.00407 D6 3.13803 -0.00002 0.00157 -0.00122 0.00034 3.13838 D7 -3.12847 -0.00005 0.00104 -0.00083 0.00023 -3.12823 D8 0.00545 -0.00004 0.00160 -0.00097 0.00062 0.00608 D9 -0.01594 0.00002 -0.00043 0.00066 0.00017 -0.01577 D10 3.10751 0.00008 -0.00224 -0.00092 -0.00313 3.10439 D11 3.12117 0.00004 -0.00049 0.00087 0.00033 3.12150 D12 -0.03857 0.00009 -0.00231 -0.00071 -0.00297 -0.04153 D13 0.01044 -0.00006 0.00025 -0.00150 -0.00120 0.00924 D14 -3.10128 -0.00007 0.00172 -0.00356 -0.00174 -3.10302 D15 -3.11302 -0.00012 0.00214 0.00015 0.00225 -3.11077 D16 0.05845 -0.00013 0.00360 -0.00192 0.00171 0.06016 D17 0.36048 0.00002 0.02168 0.02331 0.04520 0.40568 D18 2.41126 0.00016 0.02879 0.02678 0.05584 2.46710 D19 -1.78261 0.00002 0.02693 0.02556 0.05238 -1.73023 D20 -2.79934 0.00008 0.01981 0.02169 0.04180 -2.75754 D21 -0.74856 0.00022 0.02692 0.02516 0.05244 -0.69612 D22 1.34075 0.00008 0.02506 0.02393 0.04897 1.38973 D23 0.00227 0.00005 0.00055 0.00105 0.00159 0.00386 D24 -3.13339 0.00006 0.00023 0.00111 0.00135 -3.13205 D25 3.11311 0.00007 -0.00095 0.00333 0.00230 3.11541 D26 -0.02255 0.00007 -0.00127 0.00339 0.00206 -0.02050 D27 -1.25688 0.00008 -0.00340 -0.00962 -0.01303 -1.26991 D28 0.82947 -0.00006 -0.00555 -0.00852 -0.01419 0.81528 D29 2.94668 -0.00011 -0.00096 -0.00846 -0.00947 2.93720 D30 1.91510 0.00007 -0.00192 -0.01179 -0.01366 1.90145 D31 -2.28173 -0.00007 -0.00407 -0.01069 -0.01482 -2.29655 D32 -0.16452 -0.00012 0.00052 -0.01063 -0.01010 -0.17462 D33 -0.00958 0.00000 -0.00119 0.00024 -0.00097 -0.01055 D34 3.13969 -0.00002 -0.00176 0.00038 -0.00138 3.13831 D35 3.12609 -0.00001 -0.00086 0.00018 -0.00072 3.12537 D36 -0.00783 -0.00002 -0.00143 0.00032 -0.00112 -0.00896 D37 0.40138 -0.00031 -0.05693 -0.03631 -0.09330 0.30808 D38 2.54565 -0.00019 -0.05345 -0.03456 -0.08796 2.45769 D39 -1.73685 -0.00024 -0.05525 -0.03598 -0.09098 -1.82783 D40 -0.97833 -0.00011 -0.01721 0.00038 -0.01654 -0.99487 D41 1.05186 -0.00008 -0.01737 0.00322 -0.01409 1.03777 D42 1.13402 0.00013 -0.01857 0.00238 -0.01605 1.11798 D43 -3.11897 0.00016 -0.01873 0.00522 -0.01360 -3.13257 D44 -3.12994 0.00002 -0.01904 0.00135 -0.01752 3.13573 D45 -1.09975 0.00005 -0.01920 0.00419 -0.01508 -1.11482 D46 0.39074 0.00055 0.04923 0.02325 0.07235 0.46309 D47 -1.57799 0.00085 0.04284 0.02522 0.06817 -1.50982 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.105832 0.001800 NO RMS Displacement 0.021128 0.001200 NO Predicted change in Energy=-8.193826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119401 0.168934 0.430033 2 6 0 -2.108725 1.114956 0.240315 3 6 0 -0.823713 0.709278 -0.142702 4 6 0 -0.549359 -0.661927 -0.317645 5 6 0 -1.565242 -1.607427 -0.118369 6 6 0 -2.847413 -1.190907 0.248187 7 1 0 0.039250 2.693826 0.137140 8 1 0 -4.115661 0.490989 0.727761 9 1 0 -2.323690 2.171769 0.395816 10 6 0 0.240850 1.736776 -0.390112 11 6 0 0.830739 -1.077639 -0.675418 12 1 0 -1.355332 -2.667866 -0.243737 13 1 0 -3.634106 -1.928887 0.398876 14 1 0 1.066822 -0.819498 -1.727149 15 8 0 1.551816 1.382391 0.062536 16 8 0 1.688170 -0.563556 1.793462 17 16 0 2.008659 -0.200654 0.421294 18 1 0 0.348310 1.935892 -1.477251 19 1 0 0.981152 -2.168271 -0.585251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397289 0.000000 3 C 2.426970 1.400905 0.000000 4 C 2.802582 2.429044 1.409282 0.000000 5 C 2.423141 2.799179 2.432608 1.402034 0.000000 6 C 1.398647 2.421307 2.803366 2.425085 1.397074 7 H 4.054374 2.667822 2.182075 3.437204 4.597876 8 H 1.088529 2.157482 3.412079 3.891092 3.409388 9 H 2.155383 1.089607 2.163057 3.418642 3.888696 10 C 3.797638 2.510897 1.500086 2.526551 3.810448 11 C 4.287141 3.779748 2.492804 1.485089 2.516289 12 H 3.407835 3.887370 3.420223 2.163064 1.088259 13 H 2.160265 3.408358 3.892496 3.410902 2.156635 14 H 4.811953 4.206796 2.902025 2.150249 3.183829 15 O 4.840228 3.674601 2.477568 2.956131 4.322938 16 O 5.050567 4.432391 3.417366 3.077822 3.915285 17 S 5.141369 4.326250 3.027936 2.702270 3.878533 18 H 4.334154 3.108214 2.158528 2.983146 4.250101 19 H 4.827822 4.583501 3.425445 2.164059 2.648895 6 7 8 9 10 6 C 0.000000 7 H 4.841106 0.000000 8 H 2.160375 4.739685 0.000000 9 H 3.406417 2.433710 2.479188 0.000000 10 C 4.303037 1.111118 4.666992 2.717309 0.000000 11 C 3.794033 3.938357 5.375536 4.653667 2.889689 12 H 2.156317 5.553168 4.305994 4.976828 4.687227 13 H 1.089131 5.910290 2.489148 4.304948 5.392112 14 H 4.400129 4.107910 5.882354 4.995021 3.000739 15 O 5.099956 2.003319 5.775589 3.969099 1.431472 16 O 4.832490 4.009100 5.994351 5.052766 3.486296 17 S 4.959033 3.512453 6.170867 4.939462 2.745390 18 H 4.792354 1.810039 5.184290 3.271636 1.110435 19 H 4.038288 5.004900 5.896878 5.542601 3.979387 11 12 13 14 15 11 C 0.000000 12 H 2.737532 0.000000 13 H 4.670500 2.480292 0.000000 14 H 1.108381 3.388776 5.277257 0.000000 15 O 2.667634 4.994987 6.162100 2.878629 0.000000 16 O 2.663614 4.223885 5.668829 3.584170 2.607951 17 S 1.832860 4.224434 5.901533 2.426073 1.686251 18 H 3.155478 5.061476 5.857987 2.858476 2.031191 19 H 1.104641 2.413583 4.725083 1.769310 3.654105 16 17 18 19 16 O 0.000000 17 S 1.455079 0.000000 18 H 4.328976 3.305459 0.000000 19 H 2.955209 2.437298 4.247388 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948768 0.427426 -0.469696 2 6 0 1.867825 1.294348 -0.289636 3 6 0 0.649925 0.811883 0.206835 4 6 0 0.513692 -0.558412 0.506517 5 6 0 1.599212 -1.425167 0.316567 6 6 0 2.814237 -0.930802 -0.164195 7 1 0 -0.407004 2.683041 -0.171474 8 1 0 3.892257 0.808892 -0.855972 9 1 0 1.975124 2.349027 -0.541396 10 6 0 -0.488768 1.759840 0.441385 11 6 0 -0.799261 -1.061250 0.984846 12 1 0 1.495533 -2.485540 0.538310 13 1 0 3.655600 -1.607454 -0.307225 14 1 0 -0.997066 -0.737082 2.026142 15 8 0 -1.785405 1.255702 0.104206 16 8 0 -1.841426 -0.833460 -1.455818 17 16 0 -2.114307 -0.385692 -0.098506 18 1 0 -0.551229 2.039609 1.514182 19 1 0 -0.853446 -2.164546 0.990683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9582616 0.7878673 0.6579733 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 344.2988847887 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003864 -0.000073 -0.001123 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768632555328E-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 0.000247088 0.000380057 0.000092046 2 6 -0.000556974 -0.000060309 0.000126440 3 6 -0.000170534 -0.000197162 -0.000052631 4 6 0.000930470 0.000761075 0.000389860 5 6 -0.001077768 -0.000194765 0.000173077 6 6 0.000506803 -0.000300502 -0.000161154 7 1 0.000001742 -0.000411238 -0.000071786 8 1 0.000029176 -0.000056892 -0.000119511 9 1 0.000057942 -0.000056512 -0.000080699 10 6 -0.001115020 0.001012393 0.000571550 11 6 -0.000651283 -0.000701756 -0.002130977 12 1 0.000040662 0.000002076 0.000039729 13 1 -0.000032943 0.000060800 0.000051393 14 1 0.000049739 -0.000250843 0.001000835 15 8 0.001613442 -0.004067667 -0.000125805 16 8 -0.001027732 -0.000788152 0.001688668 17 16 0.000913676 0.004638732 -0.001460570 18 1 0.000109855 0.000119637 -0.000069130 19 1 0.000131661 0.000111027 0.000138663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004638732 RMS 0.001037964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003267962 RMS 0.000470223 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.37D-04 DEPred=-8.19D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 2.9946D+00 6.8690D-01 Trust test= 1.67D+00 RLast= 2.29D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00126 0.00419 0.01474 0.01541 0.01623 Eigenvalues --- 0.01994 0.02045 0.02075 0.02123 0.02124 Eigenvalues --- 0.02161 0.04126 0.04553 0.05948 0.06899 Eigenvalues --- 0.07212 0.09525 0.10853 0.11748 0.12313 Eigenvalues --- 0.15395 0.15998 0.16000 0.16027 0.16274 Eigenvalues --- 0.18796 0.21626 0.21999 0.22571 0.23091 Eigenvalues --- 0.24520 0.24922 0.30030 0.30700 0.31840 Eigenvalues --- 0.32220 0.33954 0.34832 0.34894 0.34915 Eigenvalues --- 0.34987 0.36738 0.39550 0.40725 0.43047 Eigenvalues --- 0.43996 0.45792 0.46653 0.56557 0.64160 Eigenvalues --- 1.00981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-3.61582012D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55653 -1.54375 -0.23138 0.21860 Iteration 1 RMS(Cart)= 0.03664034 RMS(Int)= 0.00177735 Iteration 2 RMS(Cart)= 0.00191107 RMS(Int)= 0.00079866 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00079866 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64049 -0.00039 0.00149 -0.00154 0.00004 2.64054 R2 2.64306 0.00012 -0.00096 -0.00037 -0.00108 2.64197 R3 2.05702 -0.00008 -0.00006 -0.00026 -0.00032 2.05670 R4 2.64733 0.00018 0.00046 -0.00013 0.00018 2.64751 R5 2.05906 -0.00008 0.00015 -0.00028 -0.00013 2.05893 R6 2.66316 -0.00012 0.00049 -0.00025 0.00020 2.66335 R7 2.83475 -0.00013 0.00111 -0.00027 0.00053 2.83529 R8 2.64946 0.00068 0.00034 0.00143 0.00167 2.65113 R9 2.80641 0.00028 -0.00012 0.00107 0.00149 2.80790 R10 2.64009 -0.00044 0.00118 -0.00126 0.00007 2.64016 R11 2.05651 0.00000 0.00003 0.00009 0.00012 2.05664 R12 2.05816 -0.00001 -0.00039 -0.00001 -0.00040 2.05776 R13 2.09971 -0.00039 0.00102 -0.00068 0.00033 2.10004 R14 2.70509 0.00097 -0.00269 0.00097 -0.00241 2.70268 R15 2.09842 0.00010 0.00473 -0.00139 0.00334 2.10176 R16 2.09454 -0.00100 -0.00111 -0.00067 -0.00178 2.09276 R17 3.46360 0.00091 -0.00270 0.00063 -0.00156 3.46204 R18 2.08747 -0.00008 0.00158 -0.00073 0.00086 2.08833 R19 3.18655 -0.00327 0.00475 -0.00586 -0.00147 3.18509 R20 2.74970 0.00202 -0.00188 0.00181 -0.00008 2.74963 A1 2.09433 0.00005 -0.00043 0.00013 -0.00024 2.09409 A2 2.09304 0.00002 -0.00158 0.00050 -0.00112 2.09192 A3 2.09578 -0.00007 0.00202 -0.00062 0.00137 2.09714 A4 2.09964 -0.00006 0.00103 0.00063 0.00132 2.10096 A5 2.08816 0.00009 -0.00213 0.00027 -0.00169 2.08647 A6 2.09538 -0.00003 0.00110 -0.00090 0.00037 2.09575 A7 2.08779 0.00021 -0.00051 -0.00029 -0.00042 2.08737 A8 2.09174 0.00013 -0.00752 -0.00356 -0.00966 2.08208 A9 2.10345 -0.00034 0.00795 0.00388 0.01002 2.11347 A10 2.09146 -0.00033 -0.00085 -0.00067 -0.00150 2.08995 A11 2.07508 0.00025 0.00764 0.00100 0.00763 2.08271 A12 2.11627 0.00008 -0.00674 -0.00033 -0.00609 2.11018 A13 2.09580 0.00004 0.00149 0.00036 0.00161 2.09742 A14 2.09555 -0.00005 0.00065 -0.00046 0.00031 2.09586 A15 2.09181 0.00001 -0.00214 0.00010 -0.00192 2.08989 A16 2.09723 0.00009 -0.00073 -0.00015 -0.00076 2.09646 A17 2.09478 -0.00012 0.00220 -0.00076 0.00139 2.09617 A18 2.09116 0.00003 -0.00147 0.00091 -0.00062 2.09054 A19 1.96379 -0.00001 -0.00456 -0.00079 -0.00462 1.95917 A20 2.01330 -0.00041 0.01747 0.00081 0.01459 2.02788 A21 1.93154 0.00022 -0.00554 0.00070 -0.00398 1.92755 A22 1.80221 0.00021 0.00449 0.00161 0.00745 1.80966 A23 1.90464 -0.00001 -0.00207 0.00137 -0.00095 1.90369 A24 1.83936 0.00001 -0.01004 -0.00376 -0.01281 1.82654 A25 1.94050 0.00037 0.00263 0.00042 0.00276 1.94326 A26 1.89562 -0.00046 0.00142 -0.00274 -0.00152 1.89410 A27 1.96411 0.00017 -0.00338 0.00222 -0.00074 1.96336 A28 1.89595 -0.00008 -0.00324 -0.00036 -0.00367 1.89228 A29 1.85292 -0.00004 -0.00259 0.00180 -0.00080 1.85212 A30 1.91353 0.00004 0.00508 -0.00134 0.00394 1.91747 A31 2.15054 0.00078 0.00352 0.00211 0.00045 2.15099 A32 1.71912 0.00003 -0.01104 -0.00146 -0.01497 1.70414 A33 1.87903 -0.00075 0.00548 -0.00260 0.00331 1.88234 A34 1.95530 0.00014 0.00815 -0.00050 0.00787 1.96317 D1 0.00916 0.00001 0.00090 -0.00017 0.00077 0.00994 D2 -3.12812 0.00001 0.00016 0.00047 0.00069 -3.12744 D3 3.14148 0.00004 0.00124 0.00028 0.00153 -3.14017 D4 0.00419 0.00003 0.00050 0.00092 0.00144 0.00564 D5 0.00407 -0.00004 -0.00066 -0.00019 -0.00085 0.00321 D6 3.13838 -0.00002 0.00029 -0.00068 -0.00041 3.13797 D7 -3.12823 -0.00007 -0.00099 -0.00064 -0.00160 -3.12983 D8 0.00608 -0.00005 -0.00003 -0.00113 -0.00115 0.00492 D9 -0.01577 0.00004 0.00068 0.00041 0.00103 -0.01474 D10 3.10439 0.00010 -0.00398 0.00231 -0.00151 3.10287 D11 3.12150 0.00004 0.00142 -0.00023 0.00111 3.12261 D12 -0.04153 0.00010 -0.00325 0.00167 -0.00143 -0.04296 D13 0.00924 -0.00006 -0.00251 -0.00028 -0.00276 0.00649 D14 -3.10302 -0.00009 -0.00414 0.00013 -0.00398 -3.10700 D15 -3.11077 -0.00013 0.00237 -0.00211 0.00008 -3.11069 D16 0.06016 -0.00016 0.00074 -0.00170 -0.00114 0.05902 D17 0.40568 0.00008 0.06648 0.01494 0.08188 0.48756 D18 2.46710 0.00004 0.08153 0.01705 0.09888 2.56599 D19 -1.73023 -0.00007 0.07647 0.01321 0.08923 -1.64100 D20 -2.75754 0.00015 0.06166 0.01681 0.07916 -2.67838 D21 -0.69612 0.00011 0.07672 0.01891 0.09617 -0.59995 D22 1.38973 0.00001 0.07166 0.01508 0.08652 1.47624 D23 0.00386 0.00003 0.00275 -0.00008 0.00269 0.00654 D24 -3.13205 0.00003 0.00306 -0.00043 0.00263 -3.12942 D25 3.11541 0.00007 0.00467 -0.00048 0.00417 3.11958 D26 -0.02050 0.00007 0.00498 -0.00083 0.00411 -0.01639 D27 -1.26991 0.00011 -0.01757 -0.00099 -0.01852 -1.28843 D28 0.81528 -0.00006 -0.01907 -0.00292 -0.02234 0.79294 D29 2.93720 -0.00021 -0.01383 -0.00507 -0.01890 2.91830 D30 1.90145 0.00009 -0.01933 -0.00057 -0.01984 1.88160 D31 -2.29655 -0.00008 -0.02083 -0.00250 -0.02366 -2.32021 D32 -0.17462 -0.00023 -0.01559 -0.00465 -0.02022 -0.19484 D33 -0.01055 0.00002 -0.00117 0.00032 -0.00089 -0.01144 D34 3.13831 0.00000 -0.00214 0.00081 -0.00134 3.13697 D35 3.12537 0.00002 -0.00147 0.00067 -0.00082 3.12454 D36 -0.00896 0.00000 -0.00244 0.00116 -0.00128 -0.01023 D37 0.30808 -0.00007 -0.13437 -0.03252 -0.16706 0.14101 D38 2.45769 -0.00018 -0.12664 -0.03188 -0.15860 2.29909 D39 -1.82783 -0.00010 -0.13094 -0.03114 -0.16158 -1.98941 D40 -0.99487 -0.00003 -0.02379 -0.00716 -0.02994 -1.02481 D41 1.03777 -0.00012 -0.01779 -0.00918 -0.02667 1.01109 D42 1.11798 0.00009 -0.02169 -0.00849 -0.02969 1.08829 D43 -3.13257 0.00001 -0.01569 -0.01051 -0.02642 3.12419 D44 3.13573 0.00003 -0.02381 -0.00728 -0.03055 3.10518 D45 -1.11482 -0.00006 -0.01781 -0.00930 -0.02728 -1.14211 D46 0.46309 0.00023 0.10432 0.02592 0.12981 0.59291 D47 -1.50982 0.00102 0.10095 0.02976 0.13106 -1.37876 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.186789 0.001800 NO RMS Displacement 0.036494 0.001200 NO Predicted change in Energy=-1.023477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.119397 0.168914 0.418991 2 6 0 -2.104562 1.112015 0.236916 3 6 0 -0.817481 0.704421 -0.137373 4 6 0 -0.545139 -0.667238 -0.312740 5 6 0 -1.565897 -1.609904 -0.118810 6 6 0 -2.849792 -1.191075 0.239127 7 1 0 0.067466 2.663518 0.219956 8 1 0 -4.116573 0.495022 0.708507 9 1 0 -2.319179 2.168906 0.391887 10 6 0 0.240801 1.741077 -0.375050 11 6 0 0.832781 -1.096303 -0.666399 12 1 0 -1.358860 -2.671269 -0.241665 13 1 0 -3.638349 -1.927956 0.383806 14 1 0 1.070165 -0.859614 -1.721884 15 8 0 1.578821 1.366349 -0.036309 16 8 0 1.677635 -0.500384 1.790998 17 16 0 2.015324 -0.199827 0.407968 18 1 0 0.287876 2.007874 -1.453753 19 1 0 0.977484 -2.186345 -0.556389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397312 0.000000 3 C 2.427988 1.401001 0.000000 4 C 2.803816 2.428922 1.409387 0.000000 5 C 2.422145 2.797417 2.432401 1.402917 0.000000 6 C 1.398073 2.420659 2.804450 2.427012 1.397113 7 H 4.052006 2.669298 2.179191 3.428262 4.587458 8 H 1.088360 2.156680 3.412239 3.892164 3.408976 9 H 2.154309 1.089539 2.163315 3.418688 3.886856 10 C 3.793827 2.504186 1.500369 2.534080 3.815611 11 C 4.289353 3.784260 2.499167 1.485878 2.513423 12 H 3.406259 3.885659 3.420416 2.164101 1.088325 13 H 2.160420 3.408152 3.893371 3.412117 2.156117 14 H 4.815978 4.219373 2.918919 2.152185 3.175154 15 O 4.869743 3.702249 2.488097 2.953488 4.330605 16 O 5.034071 4.395454 3.375762 3.065008 3.924143 17 S 5.147956 4.327083 3.023218 2.700715 3.884708 18 H 4.300982 3.063443 2.157234 3.025235 4.278652 19 H 4.825250 4.583395 3.428410 2.164586 2.644342 6 7 8 9 10 6 C 0.000000 7 H 4.834112 0.000000 8 H 2.160550 4.737852 0.000000 9 H 3.405048 2.443415 2.476441 0.000000 10 C 4.304240 1.111295 4.659770 2.706423 0.000000 11 C 3.793455 3.937967 5.377619 4.660087 2.913082 12 H 2.155230 5.541430 4.305021 4.975027 4.695264 13 H 1.088921 5.902672 2.490974 4.304016 5.393095 14 H 4.395622 4.145914 5.885923 5.012745 3.043911 15 O 5.121415 2.008112 5.809602 4.002731 1.430198 16 O 4.835592 3.882150 5.977915 5.005711 3.432260 17 S 4.967940 3.468176 6.178455 4.939542 2.743932 18 H 4.789997 1.811008 5.134517 3.198289 1.112203 19 H 4.033788 4.995199 5.893989 5.543954 4.000029 11 12 13 14 15 11 C 0.000000 12 H 2.732070 0.000000 13 H 4.667503 2.477862 0.000000 14 H 1.107439 3.372433 5.267390 0.000000 15 O 2.649196 4.997449 6.184481 2.838098 0.000000 16 O 2.666027 4.250266 5.681359 3.583072 2.614098 17 S 1.832032 4.232631 5.911940 2.421759 1.685475 18 H 3.248502 5.106396 5.855137 2.984352 2.021693 19 H 1.105094 2.406803 4.717695 1.768385 3.640566 16 17 18 19 16 O 0.000000 17 S 1.455040 0.000000 18 H 4.330265 3.365120 0.000000 19 H 2.973702 2.439949 4.344226 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.952032 0.442897 -0.453507 2 6 0 1.861455 1.299544 -0.282405 3 6 0 0.641565 0.806077 0.198388 4 6 0 0.513305 -0.566213 0.492901 5 6 0 1.609101 -1.422841 0.309611 6 6 0 2.825596 -0.917196 -0.155564 7 1 0 -0.447004 2.639409 -0.251929 8 1 0 3.896174 0.835494 -0.826321 9 1 0 1.963979 2.355759 -0.529376 10 6 0 -0.498342 1.756043 0.420383 11 6 0 -0.795871 -1.091073 0.960251 12 1 0 1.512852 -2.485391 0.524496 13 1 0 3.673233 -1.587129 -0.291395 14 1 0 -0.999110 -0.792795 2.007220 15 8 0 -1.809658 1.232796 0.192064 16 8 0 -1.823018 -0.776729 -1.479802 17 16 0 -2.114873 -0.397867 -0.105602 18 1 0 -0.514136 2.103709 1.476733 19 1 0 -0.839666 -2.195144 0.941772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9681845 0.7860588 0.6577299 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 344.3313069269 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006837 0.000497 -0.002055 Ang= -0.82 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) = -0.770546815950E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 0.000274839 0.000799041 0.000083249 2 6 -0.000912067 -0.000165020 0.000264901 3 6 0.000800807 -0.000883956 -0.000255044 4 6 0.000453062 0.000273502 0.000244251 5 6 -0.000854320 0.000159431 0.000118608 6 6 0.000789023 -0.000607095 -0.000248445 7 1 -0.000080199 -0.000403166 -0.000007919 8 1 -0.000088381 -0.000124475 -0.000057743 9 1 0.000105531 0.000027328 -0.000102389 10 6 -0.001476738 0.001863764 -0.000474458 11 6 -0.000960427 -0.000946160 -0.000848214 12 1 0.000146923 0.000069795 -0.000056807 13 1 -0.000144999 0.000063884 0.000096877 14 1 -0.000149643 -0.000009402 0.000476619 15 8 0.001887814 -0.004646259 0.001000210 16 8 -0.001150326 -0.000618253 0.001982254 17 16 0.001125649 0.004693351 -0.002731018 18 1 0.000127308 0.000045104 0.000330753 19 1 0.000106144 0.000408587 0.000184316 ------------------------------------------------------------------- Cartesian Forces: Max 0.004693351 RMS 0.001163238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003633081 RMS 0.000517204 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 DE= -1.91D-04 DEPred=-1.02D-04 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 2.9946D+00 1.2344D+00 Trust test= 1.87D+00 RLast= 4.11D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00059 0.00463 0.01473 0.01532 0.01627 Eigenvalues --- 0.01997 0.02044 0.02074 0.02122 0.02124 Eigenvalues --- 0.02161 0.04156 0.04536 0.05909 0.06934 Eigenvalues --- 0.07226 0.09517 0.10875 0.11854 0.12372 Eigenvalues --- 0.15223 0.16000 0.16000 0.16028 0.16266 Eigenvalues --- 0.18684 0.21599 0.22000 0.22385 0.22717 Eigenvalues --- 0.24594 0.25145 0.30210 0.30755 0.31932 Eigenvalues --- 0.32188 0.33981 0.34835 0.34894 0.34914 Eigenvalues --- 0.35016 0.36846 0.39745 0.40934 0.43071 Eigenvalues --- 0.44077 0.45792 0.46357 0.51441 0.61849 Eigenvalues --- 0.98314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.34997207D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.61938 -0.83187 -2.72690 3.09534 -1.15595 Iteration 1 RMS(Cart)= 0.06246040 RMS(Int)= 0.01032740 Iteration 2 RMS(Cart)= 0.01057774 RMS(Int)= 0.00198368 Iteration 3 RMS(Cart)= 0.00014248 RMS(Int)= 0.00197985 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00197985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64054 -0.00046 0.00094 -0.00299 -0.00180 2.63873 R2 2.64197 0.00038 0.00088 -0.00083 0.00072 2.64269 R3 2.05670 0.00003 0.00041 -0.00060 -0.00019 2.05651 R4 2.64751 0.00053 0.00175 0.00159 0.00292 2.65043 R5 2.05893 -0.00001 -0.00032 0.00039 0.00007 2.05900 R6 2.66335 -0.00037 -0.00169 -0.00061 -0.00285 2.66051 R7 2.83529 0.00010 0.00408 -0.00202 0.00090 2.83619 R8 2.65113 0.00012 0.00175 0.00125 0.00275 2.65388 R9 2.80790 -0.00033 -0.00132 0.00155 0.00157 2.80948 R10 2.64016 -0.00055 0.00053 -0.00285 -0.00189 2.63827 R11 2.05664 -0.00003 0.00004 0.00019 0.00023 2.05687 R12 2.05776 0.00007 0.00065 -0.00079 -0.00015 2.05762 R13 2.10004 -0.00033 0.00040 -0.00072 -0.00033 2.09972 R14 2.70268 0.00150 -0.00108 0.00196 -0.00063 2.70205 R15 2.10176 -0.00030 0.00290 -0.00102 0.00188 2.10364 R16 2.09276 -0.00049 -0.00673 0.00432 -0.00241 2.09035 R17 3.46204 0.00073 0.00093 -0.00162 0.00063 3.46267 R18 2.08833 -0.00037 -0.00236 0.00124 -0.00112 2.08721 R19 3.18509 -0.00363 -0.01061 -0.00625 -0.01728 3.16781 R20 2.74963 0.00228 0.00307 0.00151 0.00458 2.75421 A1 2.09409 -0.00006 -0.00160 0.00028 -0.00121 2.09288 A2 2.09192 0.00018 0.00046 0.00037 0.00077 2.09269 A3 2.09714 -0.00012 0.00114 -0.00062 0.00046 2.09760 A4 2.10096 -0.00003 0.00309 0.00033 0.00242 2.10337 A5 2.08647 0.00015 -0.00112 -0.00044 -0.00106 2.08540 A6 2.09575 -0.00012 -0.00197 0.00012 -0.00135 2.09440 A7 2.08737 -0.00001 -0.00134 -0.00067 -0.00083 2.08654 A8 2.08208 -0.00017 -0.01622 -0.00585 -0.01795 2.06414 A9 2.11347 0.00018 0.01748 0.00663 0.01882 2.13229 A10 2.08995 -0.00004 -0.00164 -0.00067 -0.00225 2.08771 A11 2.08271 -0.00003 0.01352 0.00258 0.01325 2.09596 A12 2.11018 0.00007 -0.01178 -0.00180 -0.01082 2.09936 A13 2.09742 0.00009 0.00361 0.00036 0.00332 2.10074 A14 2.09586 -0.00022 -0.00230 -0.00028 -0.00226 2.09360 A15 2.08989 0.00013 -0.00129 -0.00008 -0.00106 2.08884 A16 2.09646 0.00005 -0.00210 0.00038 -0.00142 2.09504 A17 2.09617 -0.00019 0.00092 -0.00064 0.00013 2.09630 A18 2.09054 0.00014 0.00117 0.00028 0.00130 2.09184 A19 1.95917 -0.00004 -0.00620 -0.00423 -0.00850 1.95067 A20 2.02788 -0.00085 0.01654 0.00104 0.00779 2.03567 A21 1.92755 0.00041 -0.00287 0.00199 0.00159 1.92915 A22 1.80966 0.00039 0.01175 0.00148 0.01656 1.82622 A23 1.90369 -0.00001 -0.00157 0.00229 0.00016 1.90384 A24 1.82654 0.00013 -0.01832 -0.00235 -0.01776 1.80878 A25 1.94326 0.00002 -0.00009 -0.00152 -0.00243 1.94083 A26 1.89410 -0.00014 0.00327 0.00373 0.00697 1.90107 A27 1.96336 0.00013 -0.00107 0.00032 -0.00002 1.96334 A28 1.89228 -0.00004 -0.00388 -0.00130 -0.00564 1.88664 A29 1.85212 0.00008 -0.00111 0.00173 0.00059 1.85271 A30 1.91747 -0.00004 0.00282 -0.00319 0.00005 1.91752 A31 2.15099 0.00079 0.00303 0.00420 -0.00479 2.14620 A32 1.70414 0.00024 -0.01751 0.00107 -0.02159 1.68255 A33 1.88234 -0.00095 0.00256 -0.00442 -0.00102 1.88132 A34 1.96317 -0.00002 0.00615 -0.00037 0.00596 1.96913 D1 0.00994 0.00001 0.00141 -0.00133 0.00017 0.01011 D2 -3.12744 0.00001 0.00267 -0.00418 -0.00131 -3.12875 D3 -3.14017 0.00002 -0.00022 0.00363 0.00339 -3.13678 D4 0.00564 0.00002 0.00104 0.00077 0.00191 0.00755 D5 0.00321 -0.00004 -0.00195 0.00059 -0.00144 0.00178 D6 3.13797 -0.00002 -0.00354 0.00337 -0.00024 3.13773 D7 -3.12983 -0.00005 -0.00033 -0.00439 -0.00467 -3.13450 D8 0.00492 -0.00003 -0.00191 -0.00160 -0.00347 0.00145 D9 -0.01474 0.00003 0.00143 -0.00079 0.00064 -0.01410 D10 3.10287 0.00014 -0.00232 0.00441 0.00263 3.10550 D11 3.12261 0.00003 0.00017 0.00208 0.00214 3.12475 D12 -0.04296 0.00014 -0.00357 0.00728 0.00412 -0.03884 D13 0.00649 -0.00004 -0.00375 0.00365 -0.00023 0.00626 D14 -3.10700 -0.00006 -0.00716 -0.00125 -0.00879 -3.11579 D15 -3.11069 -0.00015 0.00048 -0.00147 -0.00176 -3.11245 D16 0.05902 -0.00017 -0.00293 -0.00637 -0.01033 0.04869 D17 0.48756 0.00013 0.12665 0.02752 0.15526 0.64282 D18 2.56599 -0.00002 0.14975 0.02694 0.17653 2.74252 D19 -1.64100 -0.00013 0.13497 0.02610 0.15980 -1.48120 D20 -2.67838 0.00024 0.12262 0.03270 0.15700 -2.52138 D21 -0.59995 0.00010 0.14572 0.03211 0.17827 -0.42168 D22 1.47624 -0.00002 0.13094 0.03128 0.16155 1.63779 D23 0.00654 0.00002 0.00323 -0.00441 -0.00103 0.00551 D24 -3.12942 0.00000 0.00136 -0.00276 -0.00136 -3.13078 D25 3.11958 0.00003 0.00716 0.00063 0.00794 3.12752 D26 -0.01639 0.00002 0.00529 0.00228 0.00762 -0.00877 D27 -1.28843 -0.00001 -0.04114 -0.01105 -0.05213 -1.34056 D28 0.79294 -0.00014 -0.04385 -0.01120 -0.05612 0.73682 D29 2.91830 -0.00022 -0.03883 -0.01242 -0.05120 2.86711 D30 1.88160 -0.00003 -0.04477 -0.01602 -0.06090 1.82071 D31 -2.32021 -0.00016 -0.04748 -0.01617 -0.06489 -2.38510 D32 -0.19484 -0.00023 -0.04246 -0.01739 -0.05996 -0.25481 D33 -0.01144 0.00002 -0.00038 0.00229 0.00186 -0.00958 D34 3.13697 0.00001 0.00121 -0.00048 0.00067 3.13764 D35 3.12454 0.00004 0.00149 0.00064 0.00218 3.12672 D36 -0.01023 0.00002 0.00308 -0.00212 0.00099 -0.00924 D37 0.14101 0.00004 -0.23725 -0.03681 -0.27357 -0.13256 D38 2.29909 -0.00025 -0.22614 -0.04044 -0.26684 2.03225 D39 -1.98941 -0.00006 -0.23019 -0.03824 -0.26714 -2.25655 D40 -1.02481 0.00011 -0.02458 0.00779 -0.01438 -1.03919 D41 1.01109 -0.00011 -0.02466 0.00647 -0.01726 0.99384 D42 1.08829 0.00002 -0.02501 0.00739 -0.01656 1.07173 D43 3.12419 -0.00020 -0.02508 0.00607 -0.01944 3.10475 D44 3.10518 0.00007 -0.02699 0.00700 -0.01897 3.08621 D45 -1.14211 -0.00015 -0.02707 0.00568 -0.02185 -1.16395 D46 0.59291 -0.00024 0.17107 0.01777 0.18791 0.78082 D47 -1.37876 0.00071 0.17501 0.02233 0.19810 -1.18066 Item Value Threshold Converged? Maximum Force 0.003633 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.311875 0.001800 NO RMS Displacement 0.068844 0.001200 NO Predicted change in Energy=-9.672041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.123809 0.170704 0.393405 2 6 0 -2.101914 1.107387 0.225563 3 6 0 -0.809117 0.695063 -0.129121 4 6 0 -0.540005 -0.676293 -0.299669 5 6 0 -1.570491 -1.613369 -0.120079 6 6 0 -2.857212 -1.190999 0.219157 7 1 0 0.126682 2.591815 0.371325 8 1 0 -4.124368 0.502064 0.664313 9 1 0 -2.314520 2.165542 0.374831 10 6 0 0.239191 1.747720 -0.342425 11 6 0 0.833702 -1.129193 -0.643355 12 1 0 -1.366178 -2.675647 -0.240651 13 1 0 -3.650820 -1.924425 0.352769 14 1 0 1.058865 -0.949046 -1.711272 15 8 0 1.600712 1.334362 -0.201346 16 8 0 1.706152 -0.384336 1.764515 17 16 0 2.039908 -0.182841 0.360163 18 1 0 0.190960 2.141671 -1.382467 19 1 0 0.975386 -2.211997 -0.477869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396358 0.000000 3 C 2.430181 1.402546 0.000000 4 C 2.806029 2.428363 1.407879 0.000000 5 C 2.420615 2.793634 2.430767 1.404374 0.000000 6 C 1.398454 2.419317 2.805925 2.429723 1.396112 7 H 4.053142 2.681681 2.173439 3.402239 4.561298 8 H 1.088260 2.156209 3.414333 3.894284 3.407729 9 H 2.152829 1.089575 2.163912 3.417584 3.883128 10 C 3.786581 2.492672 1.500846 2.546530 3.823782 11 C 4.292609 3.791458 2.508227 1.486710 2.507665 12 H 3.404851 3.882011 3.418251 2.164131 1.088447 13 H 2.160777 3.406931 3.894767 3.414774 2.155948 14 H 4.814381 4.239195 2.948839 2.150210 3.144318 15 O 4.901931 3.734061 2.494233 2.938548 4.330386 16 O 5.051389 4.369780 3.328294 3.064526 3.974746 17 S 5.175912 4.340218 3.021102 2.708287 3.913057 18 H 4.245719 2.985428 2.159562 3.106072 4.335512 19 H 4.820766 4.580710 3.428859 2.164845 2.639670 6 7 8 9 10 6 C 0.000000 7 H 4.820421 0.000000 8 H 2.161090 4.745980 0.000000 9 H 3.403692 2.478142 2.475179 0.000000 10 C 4.305713 1.111122 4.648207 2.685232 0.000000 11 C 3.790856 3.921142 5.380841 4.669399 2.953072 12 H 2.153783 5.509020 4.304000 4.971447 4.706777 13 H 1.088843 5.887809 2.491818 4.302792 5.394454 14 H 4.372728 4.212347 5.883454 5.043036 3.133394 15 O 5.140754 2.020372 5.849669 4.043746 1.429862 16 O 4.884990 3.645981 5.999259 4.959728 3.337190 17 S 5.001804 3.370351 6.209661 4.947338 2.731899 18 H 4.791998 1.811781 5.049720 3.060408 1.113199 19 H 4.027044 4.951569 5.888820 5.541970 4.029850 11 12 13 14 15 11 C 0.000000 12 H 2.719037 0.000000 13 H 4.662144 2.477109 0.000000 14 H 1.106164 3.320349 5.233809 0.000000 15 O 2.617782 4.988402 6.205266 2.790596 0.000000 16 O 2.667175 4.325507 5.749961 3.580360 2.613360 17 S 1.832366 4.263389 5.951264 2.416683 1.676332 18 H 3.414375 5.189892 5.856915 3.227058 2.008531 19 H 1.104502 2.398784 4.708974 1.767286 3.611670 16 17 18 19 16 O 0.000000 17 S 1.457463 0.000000 18 H 4.310455 3.443650 0.000000 19 H 2.983732 2.439873 4.515313 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965004 0.469033 -0.420881 2 6 0 1.859213 1.306557 -0.260898 3 6 0 0.633515 0.790486 0.184604 4 6 0 0.517002 -0.586221 0.455207 5 6 0 1.630852 -1.424067 0.283101 6 6 0 2.850145 -0.897587 -0.147329 7 1 0 -0.516580 2.543971 -0.386719 8 1 0 3.912511 0.880841 -0.762864 9 1 0 1.953259 2.368137 -0.487562 10 6 0 -0.508634 1.743542 0.383894 11 6 0 -0.785327 -1.151518 0.896440 12 1 0 1.544210 -2.490859 0.481005 13 1 0 3.709389 -1.554184 -0.274447 14 1 0 -0.980730 -0.922618 1.960874 15 8 0 -1.824385 1.185622 0.338840 16 8 0 -1.836273 -0.665127 -1.506217 17 16 0 -2.126950 -0.403074 -0.102282 18 1 0 -0.455985 2.210454 1.393069 19 1 0 -0.820225 -2.251867 0.807343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9976078 0.7792942 0.6540974 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 344.3475939031 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.014561 -0.000942 -0.001860 Ang= -1.69 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) = -0.773145186413E-01 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 0.000264914 0.000773305 -0.000027290 2 6 -0.000992172 -0.000190318 0.000237749 3 6 0.000663451 -0.000751908 -0.000674032 4 6 0.000295049 -0.000480858 0.000027575 5 6 -0.000586264 0.000029559 0.000196545 6 6 0.000648522 -0.000528328 -0.000221669 7 1 0.000004809 -0.000272597 0.000169099 8 1 -0.000088600 -0.000142974 0.000064560 9 1 0.000105503 0.000049296 -0.000088705 10 6 -0.001131178 0.002055610 -0.000446792 11 6 -0.000599896 -0.000779976 0.000644563 12 1 0.000143380 0.000049794 -0.000076910 13 1 -0.000127023 0.000064103 0.000078917 14 1 -0.000131938 0.000163783 -0.000384760 15 8 0.001392709 -0.000872590 0.000616642 16 8 -0.000541597 -0.000085575 0.001135949 17 16 0.000511876 0.000926808 -0.001963151 18 1 0.000243300 -0.000145061 0.000493509 19 1 -0.000074846 0.000137927 0.000218200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055610 RMS 0.000623984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252604 RMS 0.000312846 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 DE= -2.60D-04 DEPred=-9.67D-05 R= 2.69D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 2.9946D+00 2.0793D+00 Trust test= 2.69D+00 RLast= 6.93D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00035 0.00495 0.01480 0.01532 0.01629 Eigenvalues --- 0.01997 0.02043 0.02075 0.02122 0.02124 Eigenvalues --- 0.02162 0.04226 0.04525 0.05892 0.06813 Eigenvalues --- 0.07239 0.09597 0.10847 0.11973 0.12347 Eigenvalues --- 0.15023 0.16000 0.16001 0.16021 0.16064 Eigenvalues --- 0.19043 0.21441 0.21905 0.22001 0.22677 Eigenvalues --- 0.24329 0.24661 0.30362 0.31025 0.31797 Eigenvalues --- 0.32321 0.33894 0.34836 0.34894 0.34914 Eigenvalues --- 0.35005 0.36784 0.39876 0.40887 0.43025 Eigenvalues --- 0.44144 0.45026 0.45838 0.51063 0.61500 Eigenvalues --- 0.97040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.48955014D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01196 -3.15890 4.21643 -2.00564 -0.06386 Iteration 1 RMS(Cart)= 0.04813242 RMS(Int)= 0.00193264 Iteration 2 RMS(Cart)= 0.00213764 RMS(Int)= 0.00084973 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00084973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63873 -0.00038 0.00054 -0.00292 -0.00226 2.63648 R2 2.64269 0.00038 0.00152 -0.00075 0.00110 2.64380 R3 2.05651 0.00005 0.00045 -0.00052 -0.00007 2.05644 R4 2.65043 0.00064 0.00320 -0.00019 0.00281 2.65323 R5 2.05900 0.00002 0.00067 -0.00058 0.00010 2.05909 R6 2.66051 0.00033 -0.00231 0.00097 -0.00185 2.65866 R7 2.83619 0.00087 0.00214 0.00167 0.00314 2.83933 R8 2.65388 0.00003 -0.00069 0.00335 0.00254 2.65642 R9 2.80948 -0.00060 -0.00081 0.00043 0.00014 2.80961 R10 2.63827 -0.00045 0.00016 -0.00251 -0.00215 2.63612 R11 2.05687 -0.00001 0.00007 0.00022 0.00029 2.05715 R12 2.05762 0.00006 0.00017 -0.00023 -0.00006 2.05755 R13 2.09972 -0.00010 0.00096 -0.00080 0.00016 2.09987 R14 2.70205 0.00125 -0.00050 0.00111 -0.00001 2.70204 R15 2.10364 -0.00052 0.00041 -0.00180 -0.00139 2.10225 R16 2.09035 0.00037 0.00077 0.00103 0.00180 2.09215 R17 3.46267 0.00029 -0.00395 0.00067 -0.00248 3.46019 R18 2.08721 -0.00011 -0.00184 0.00178 -0.00006 2.08715 R19 3.16781 -0.00051 -0.00335 -0.00360 -0.00701 3.16080 R20 2.75421 0.00123 0.00118 0.00247 0.00366 2.75786 A1 2.09288 0.00003 -0.00124 0.00063 -0.00056 2.09231 A2 2.09269 0.00015 0.00085 0.00065 0.00148 2.09417 A3 2.09760 -0.00018 0.00040 -0.00129 -0.00092 2.09669 A4 2.10337 0.00005 0.00149 0.00103 0.00201 2.10538 A5 2.08540 0.00011 -0.00085 0.00060 0.00000 2.08541 A6 2.09440 -0.00016 -0.00063 -0.00163 -0.00201 2.09239 A7 2.08654 -0.00032 -0.00150 -0.00071 -0.00161 2.08492 A8 2.06414 -0.00035 -0.00951 -0.00440 -0.01187 2.05227 A9 2.13229 0.00067 0.01104 0.00532 0.01364 2.14593 A10 2.08771 0.00013 0.00050 -0.00123 -0.00066 2.08705 A11 2.09596 -0.00005 0.00639 0.00374 0.00858 2.10454 A12 2.09936 -0.00008 -0.00675 -0.00248 -0.00781 2.09155 A13 2.10074 0.00003 0.00180 0.00029 0.00174 2.10248 A14 2.09360 -0.00018 -0.00173 -0.00032 -0.00188 2.09172 A15 2.08884 0.00015 -0.00006 0.00003 0.00014 2.08898 A16 2.09504 0.00008 -0.00105 0.00002 -0.00090 2.09414 A17 2.09630 -0.00019 0.00047 -0.00115 -0.00075 2.09555 A18 2.09184 0.00011 0.00058 0.00113 0.00165 2.09348 A19 1.95067 -0.00004 -0.00594 -0.00051 -0.00583 1.94484 A20 2.03567 -0.00065 0.00371 -0.00048 -0.00103 2.03464 A21 1.92915 0.00040 0.00163 0.00212 0.00496 1.93410 A22 1.82622 0.00032 0.00739 0.00049 0.00963 1.83585 A23 1.90384 0.00006 -0.00077 0.00292 0.00182 1.90566 A24 1.80878 -0.00007 -0.00575 -0.00460 -0.00938 1.79940 A25 1.94083 -0.00015 -0.00729 0.00120 -0.00595 1.93488 A26 1.90107 -0.00007 0.01405 -0.00073 0.01245 1.91352 A27 1.96334 -0.00002 -0.00282 -0.00003 -0.00256 1.96078 A28 1.88664 -0.00001 -0.00241 -0.00037 -0.00268 1.88397 A29 1.85271 0.00013 -0.00197 0.00304 0.00096 1.85367 A30 1.91752 0.00012 -0.00004 -0.00312 -0.00273 1.91479 A31 2.14620 -0.00018 -0.00230 -0.00041 -0.00690 2.13930 A32 1.68255 0.00083 -0.00427 0.00555 -0.00082 1.68173 A33 1.88132 -0.00058 0.00481 -0.00554 -0.00076 1.88056 A34 1.96913 -0.00034 -0.00458 -0.00416 -0.00814 1.96099 D1 0.01011 0.00002 -0.00059 -0.00037 -0.00089 0.00922 D2 -3.12875 0.00006 -0.00221 0.00237 0.00016 -3.12858 D3 -3.13678 -0.00004 0.00044 -0.00207 -0.00158 -3.13836 D4 0.00755 0.00000 -0.00118 0.00066 -0.00053 0.00701 D5 0.00178 -0.00002 0.00040 -0.00059 -0.00015 0.00163 D6 3.13773 -0.00004 0.00149 -0.00199 -0.00054 3.13719 D7 -3.13450 0.00004 -0.00063 0.00112 0.00054 -3.13396 D8 0.00145 0.00002 0.00046 -0.00029 0.00015 0.00160 D9 -0.01410 0.00001 -0.00126 0.00185 0.00044 -0.01366 D10 3.10550 0.00025 -0.00081 0.01204 0.01125 3.11676 D11 3.12475 -0.00003 0.00037 -0.00089 -0.00061 3.12413 D12 -0.03884 0.00021 0.00082 0.00930 0.01020 -0.02864 D13 0.00626 -0.00004 0.00328 -0.00237 0.00102 0.00729 D14 -3.11579 0.00001 -0.00371 -0.00391 -0.00736 -3.12314 D15 -3.11245 -0.00028 0.00297 -0.01284 -0.01005 -3.12250 D16 0.04869 -0.00022 -0.00402 -0.01438 -0.01843 0.03026 D17 0.64282 0.00016 0.07699 0.02058 0.09831 0.74113 D18 2.74252 0.00007 0.08473 0.02047 0.10578 2.84830 D19 -1.48120 -0.00017 0.08118 0.01571 0.09654 -1.38466 D20 -2.52138 0.00040 0.07735 0.03097 0.10931 -2.41207 D21 -0.42168 0.00030 0.08509 0.03085 0.11678 -0.30490 D22 1.63779 0.00006 0.08153 0.02610 0.10754 1.74533 D23 0.00551 0.00004 -0.00349 0.00142 -0.00208 0.00343 D24 -3.13078 0.00001 -0.00428 0.00139 -0.00283 -3.13361 D25 3.12752 -0.00002 0.00371 0.00303 0.00643 3.13395 D26 -0.00877 -0.00004 0.00292 0.00300 0.00567 -0.00310 D27 -1.34056 -0.00014 -0.04042 -0.00604 -0.04653 -1.38709 D28 0.73682 -0.00029 -0.03887 -0.00623 -0.04559 0.69123 D29 2.86711 -0.00019 -0.03098 -0.01072 -0.04199 2.82512 D30 1.82071 -0.00009 -0.04757 -0.00761 -0.05501 1.76569 D31 -2.38510 -0.00023 -0.04602 -0.00780 -0.05408 -2.43917 D32 -0.25481 -0.00014 -0.03813 -0.01229 -0.05047 -0.30528 D33 -0.00958 -0.00001 0.00165 0.00006 0.00163 -0.00795 D34 3.13764 0.00001 0.00056 0.00147 0.00203 3.13967 D35 3.12672 0.00002 0.00243 0.00009 0.00238 3.12910 D36 -0.00924 0.00004 0.00134 0.00150 0.00278 -0.00646 D37 -0.13256 0.00007 -0.11685 -0.02696 -0.14337 -0.27593 D38 2.03225 -0.00016 -0.11681 -0.02755 -0.14406 1.88819 D39 -2.25655 0.00000 -0.11716 -0.02596 -0.14213 -2.39868 D40 -1.03919 0.00017 0.01390 0.00847 0.02294 -1.01625 D41 0.99384 -0.00002 0.00887 0.00466 0.01353 1.00736 D42 1.07173 -0.00005 0.01196 0.00927 0.02144 1.09317 D43 3.10475 -0.00024 0.00694 0.00546 0.01203 3.11678 D44 3.08621 0.00016 0.00828 0.01102 0.01965 3.10586 D45 -1.16395 -0.00003 0.00325 0.00722 0.01025 -1.15371 D46 0.78082 -0.00038 0.06597 0.01015 0.07521 0.85603 D47 -1.18066 -0.00004 0.06419 0.01483 0.07884 -1.10182 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.187015 0.001800 NO RMS Displacement 0.047943 0.001200 NO Predicted change in Energy=-8.851702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.130010 0.172487 0.370487 2 6 0 -2.104686 1.105038 0.210668 3 6 0 -0.806700 0.690144 -0.127559 4 6 0 -0.538968 -0.681505 -0.289641 5 6 0 -1.575532 -1.615662 -0.119551 6 6 0 -2.864317 -1.190947 0.203869 7 1 0 0.164025 2.537482 0.470289 8 1 0 -4.132921 0.505895 0.629782 9 1 0 -2.316037 2.164327 0.353924 10 6 0 0.237355 1.754330 -0.314613 11 6 0 0.831643 -1.150238 -0.624663 12 1 0 -1.371569 -2.678558 -0.236588 13 1 0 -3.661313 -1.921638 0.331908 14 1 0 1.039615 -1.020907 -1.704352 15 8 0 1.600806 1.324429 -0.288574 16 8 0 1.764301 -0.314040 1.729634 17 16 0 2.063203 -0.167937 0.308665 18 1 0 0.142074 2.230010 -1.315726 19 1 0 0.972157 -2.224531 -0.410171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395164 0.000000 3 C 2.431828 1.404031 0.000000 4 C 2.806879 2.427657 1.406902 0.000000 5 C 2.419507 2.791282 2.430619 1.405718 0.000000 6 C 1.399038 2.418395 2.807515 2.431117 1.394973 7 H 4.056332 2.695616 2.170803 3.381357 4.541208 8 H 1.088222 2.156007 3.416323 3.895094 3.406280 9 H 2.151802 1.089626 2.164057 3.416272 3.880830 10 C 3.782953 2.486495 1.502508 2.556676 3.831638 11 C 4.293556 3.795534 2.513620 1.486784 2.503248 12 H 3.404279 3.879833 3.417473 2.164315 1.088599 13 H 2.160817 3.405665 3.896323 3.416619 2.155903 14 H 4.807798 4.251303 2.970328 2.146748 3.115176 15 O 4.913446 3.745403 2.494860 2.932986 4.331492 16 O 5.102770 4.392050 3.326800 3.085053 4.033384 17 S 5.204726 4.359056 3.027034 2.719011 3.939501 18 H 4.217018 2.939961 2.164047 3.161264 4.378378 19 H 4.814862 4.575854 3.426300 2.163090 2.635508 6 7 8 9 10 6 C 0.000000 7 H 4.810719 0.000000 8 H 2.161025 4.755684 0.000000 9 H 3.403085 2.510676 2.475391 0.000000 10 C 4.308579 1.111205 4.642175 2.671114 0.000000 11 C 3.787908 3.904346 5.381757 4.674598 2.980910 12 H 2.152972 5.483138 4.303070 4.969332 4.716484 13 H 1.088809 5.876743 2.490796 4.301786 5.397253 14 H 4.348668 4.261204 5.876601 5.063854 3.205766 15 O 5.148489 2.027735 5.864214 4.057079 1.429857 16 O 4.951871 3.503999 6.054684 4.968304 3.284610 17 S 5.033686 3.309424 6.240923 4.961779 2.723473 18 H 4.801094 1.812422 5.003314 2.972264 1.112465 19 H 4.020433 4.909690 5.882054 5.536979 4.047271 11 12 13 14 15 11 C 0.000000 12 H 2.709337 0.000000 13 H 4.657976 2.477709 0.000000 14 H 1.107117 3.273522 5.201576 0.000000 15 O 2.613149 4.986143 6.213843 2.796420 0.000000 16 O 2.666795 4.392113 5.828833 3.580097 2.604703 17 S 1.831054 4.289310 5.987161 2.414027 1.672621 18 H 3.518402 5.248780 5.866568 3.394859 2.000755 19 H 1.104471 2.393601 4.702283 1.768662 3.606259 16 17 18 19 16 O 0.000000 17 S 1.459399 0.000000 18 H 4.286961 3.475562 0.000000 19 H 2.975943 2.436532 4.620823 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.979076 0.483672 -0.397191 2 6 0 1.865860 1.309857 -0.240180 3 6 0 0.634723 0.779595 0.177464 4 6 0 0.523679 -0.601284 0.422851 5 6 0 1.647830 -1.428454 0.255170 6 6 0 2.869346 -0.888578 -0.147799 7 1 0 -0.553067 2.476724 -0.471611 8 1 0 3.929026 0.906243 -0.718523 9 1 0 1.955465 2.375734 -0.447934 10 6 0 -0.510285 1.736021 0.355616 11 6 0 -0.773895 -1.192873 0.843384 12 1 0 1.564926 -2.498617 0.436624 13 1 0 3.735140 -1.536764 -0.273342 14 1 0 -0.952104 -1.025252 1.923131 15 8 0 -1.819126 1.163252 0.413599 16 8 0 -1.883322 -0.595190 -1.506880 17 16 0 -2.140275 -0.401189 -0.083439 18 1 0 -0.427851 2.275160 1.325210 19 1 0 -0.805554 -2.286438 0.691831 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0202546 0.7723728 0.6482432 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 344.1709387135 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009563 -0.002162 -0.000143 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774731283196E-01 A.U. after 17 cycles NFock= 16 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 0.000051844 0.000475158 0.000037666 2 6 -0.000570752 0.000015970 0.000145049 3 6 0.000440192 -0.000231817 -0.000489950 4 6 0.000161907 -0.000250051 0.000031381 5 6 -0.000177943 0.000050572 0.000081876 6 6 0.000361836 -0.000381429 -0.000087651 7 1 0.000016811 -0.000261992 0.000160137 8 1 -0.000103540 -0.000062143 0.000022153 9 1 0.000033738 0.000072983 -0.000119816 10 6 -0.000753057 0.000861983 0.000134484 11 6 -0.000145469 -0.000355997 0.000257790 12 1 0.000110482 0.000066018 -0.000026120 13 1 -0.000091649 0.000019418 0.000026204 14 1 -0.000072375 0.000033189 -0.000221228 15 8 0.000678432 0.001018609 -0.000500438 16 8 -0.000142301 -0.000101111 0.000432693 17 16 0.000212632 -0.000794161 -0.000284849 18 1 0.000036787 -0.000125126 0.000210414 19 1 -0.000047576 -0.000050071 0.000190204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018609 RMS 0.000326047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139905 RMS 0.000205848 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -1.59D-04 DEPred=-8.85D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 3.4970D+00 1.1963D+00 Trust test= 1.79D+00 RLast= 3.99D-01 DXMaxT set to 2.08D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00017 0.00440 0.01416 0.01529 0.01646 Eigenvalues --- 0.01989 0.02043 0.02083 0.02120 0.02124 Eigenvalues --- 0.02161 0.03796 0.04447 0.05781 0.06666 Eigenvalues --- 0.07246 0.09625 0.10907 0.11747 0.12469 Eigenvalues --- 0.14906 0.15995 0.16001 0.16029 0.16097 Eigenvalues --- 0.19303 0.20668 0.21348 0.21998 0.22668 Eigenvalues --- 0.23459 0.24644 0.29460 0.31106 0.31680 Eigenvalues --- 0.32105 0.34166 0.34837 0.34895 0.34929 Eigenvalues --- 0.35028 0.36898 0.39986 0.40743 0.43261 Eigenvalues --- 0.44194 0.45737 0.46047 0.54116 0.61663 Eigenvalues --- 0.98422 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.78074079D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.85256 0.00000 0.00000 0.00042 0.14702 Iteration 1 RMS(Cart)= 0.11391590 RMS(Int)= 0.13060751 Iteration 2 RMS(Cart)= 0.07982306 RMS(Int)= 0.06452088 Iteration 3 RMS(Cart)= 0.06144625 RMS(Int)= 0.01610727 Iteration 4 RMS(Cart)= 0.01248624 RMS(Int)= 0.01199876 Iteration 5 RMS(Cart)= 0.00028393 RMS(Int)= 0.01199630 Iteration 6 RMS(Cart)= 0.00000428 RMS(Int)= 0.01199630 Iteration 7 RMS(Cart)= 0.00000010 RMS(Int)= 0.01199630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63648 -0.00011 0.00042 -0.01028 -0.00816 2.62832 R2 2.64380 0.00034 -0.00001 0.00789 0.01279 2.65659 R3 2.05644 0.00008 0.00009 0.00016 0.00024 2.05668 R4 2.65323 0.00050 -0.00092 0.01508 0.01100 2.66424 R5 2.05909 0.00005 -0.00003 0.00096 0.00093 2.06003 R6 2.65866 0.00026 0.00060 -0.01271 -0.01752 2.64114 R7 2.83933 0.00025 -0.00084 0.00949 -0.00169 2.83763 R8 2.65642 -0.00011 -0.00103 0.01168 0.00897 2.66539 R9 2.80961 -0.00024 -0.00051 0.00485 0.01454 2.82415 R10 2.63612 -0.00015 0.00043 -0.00965 -0.00605 2.63007 R11 2.05715 -0.00004 -0.00010 0.00110 0.00100 2.05815 R12 2.05755 0.00006 0.00012 -0.00013 0.00000 2.05755 R13 2.09987 -0.00007 -0.00016 0.00065 0.00049 2.10036 R14 2.70204 0.00076 0.00079 -0.00112 -0.01055 2.69149 R15 2.10225 -0.00025 -0.00096 -0.00525 -0.00622 2.09604 R16 2.09215 0.00021 0.00041 0.00755 0.00796 2.10011 R17 3.46019 0.00006 0.00102 -0.01418 -0.00424 3.45595 R18 2.08715 0.00008 -0.00003 0.00155 0.00152 2.08867 R19 3.16080 0.00114 0.00308 -0.02740 -0.02479 3.13601 R20 2.75786 0.00046 -0.00097 0.01798 0.01701 2.77488 A1 2.09231 -0.00004 0.00034 -0.00411 -0.00313 2.08919 A2 2.09417 0.00012 -0.00001 0.00778 0.00744 2.10161 A3 2.09669 -0.00007 -0.00033 -0.00366 -0.00432 2.09237 A4 2.10538 -0.00001 -0.00097 0.00834 -0.00017 2.10521 A5 2.08541 0.00008 0.00064 0.00068 0.00508 2.09049 A6 2.09239 -0.00007 0.00034 -0.00901 -0.00490 2.08749 A7 2.08492 -0.00012 0.00053 -0.00444 0.00538 2.09030 A8 2.05227 -0.00025 0.00665 -0.05872 -0.02171 2.03056 A9 2.14593 0.00037 -0.00719 0.06370 0.01557 2.16150 A10 2.08705 0.00003 0.00069 -0.00496 -0.00425 2.08280 A11 2.10454 0.00015 -0.00501 0.04463 0.01969 2.12422 A12 2.09155 -0.00018 0.00427 -0.03918 -0.01602 2.07553 A13 2.10248 0.00008 -0.00112 0.00959 0.00386 2.10634 A14 2.09172 -0.00017 0.00049 -0.01061 -0.00783 2.08389 A15 2.08898 0.00009 0.00063 0.00105 0.00398 2.09295 A16 2.09414 0.00006 0.00054 -0.00429 -0.00162 2.09252 A17 2.09555 -0.00011 -0.00034 -0.00370 -0.00511 2.09044 A18 2.09348 0.00005 -0.00020 0.00802 0.00675 2.10023 A19 1.94484 -0.00013 0.00329 -0.03179 -0.01999 1.92485 A20 2.03464 -0.00011 -0.00501 -0.01596 -0.08134 1.95330 A21 1.93410 0.00007 0.00020 0.02453 0.04323 1.97734 A22 1.83585 0.00014 -0.00542 0.05998 0.07119 1.90704 A23 1.90566 0.00013 0.00006 0.01305 0.00986 1.91553 A24 1.79940 -0.00008 0.00694 -0.04755 -0.01893 1.78047 A25 1.93488 -0.00007 0.00074 -0.02841 -0.02723 1.90765 A26 1.91352 -0.00013 -0.00290 0.06237 0.05041 1.96393 A27 1.96078 0.00002 0.00080 -0.01312 -0.00808 1.95270 A28 1.88397 0.00008 0.00208 -0.01456 -0.01285 1.87112 A29 1.85367 0.00006 0.00018 0.00303 0.00194 1.85561 A30 1.91479 0.00006 -0.00075 -0.01200 -0.00690 1.90789 A31 2.13930 -0.00054 0.00139 -0.06392 -0.11821 2.02109 A32 1.68173 0.00047 0.00652 -0.02365 -0.04732 1.63441 A33 1.88056 -0.00027 -0.00108 -0.00022 -0.00526 1.87530 A34 1.96099 -0.00011 -0.00130 -0.03069 -0.02720 1.93379 D1 0.00922 0.00002 -0.00007 -0.00349 -0.00348 0.00574 D2 -3.12858 -0.00001 0.00003 -0.00524 -0.00422 -3.13280 D3 -3.13836 0.00000 -0.00052 -0.00253 -0.00346 3.14136 D4 0.00701 -0.00002 -0.00042 -0.00428 -0.00420 0.00281 D5 0.00163 -0.00002 0.00037 -0.00615 -0.00643 -0.00480 D6 3.13719 -0.00001 0.00012 -0.00100 -0.00113 3.13606 D7 -3.13396 -0.00001 0.00081 -0.00715 -0.00649 -3.14045 D8 0.00160 0.00000 0.00057 -0.00200 -0.00119 0.00041 D9 -0.01366 0.00001 -0.00034 0.00870 0.00953 -0.00412 D10 3.11676 0.00013 -0.00136 0.06193 0.06270 -3.10373 D11 3.12413 0.00003 -0.00044 0.01047 0.01029 3.13443 D12 -0.02864 0.00015 -0.00146 0.06370 0.06346 0.03482 D13 0.00729 -0.00003 0.00046 -0.00438 -0.00575 0.00153 D14 -3.12314 0.00002 0.00322 -0.05550 -0.05574 3.10430 D15 -3.12250 -0.00015 0.00140 -0.05976 -0.06287 3.09782 D16 0.03026 -0.00010 0.00416 -0.11087 -0.11285 -0.08259 D17 0.74113 0.00014 -0.05610 0.57821 0.52861 1.26973 D18 2.84830 0.00015 -0.06441 0.62114 0.54833 -2.88656 D19 -1.38466 0.00001 -0.05865 0.56639 0.49957 -0.88510 D20 -2.41207 0.00026 -0.05708 0.63294 0.58409 -1.82797 D21 -0.30490 0.00027 -0.06539 0.67587 0.60381 0.29892 D22 1.74533 0.00013 -0.05963 0.62112 0.55505 2.30038 D23 0.00343 0.00003 -0.00017 -0.00522 -0.00408 -0.00064 D24 -3.13361 0.00002 0.00003 -0.01170 -0.01122 3.13835 D25 3.13395 -0.00002 -0.00307 0.04604 0.04473 -3.10450 D26 -0.00310 -0.00003 -0.00287 0.03957 0.03759 0.03449 D27 -1.38709 -0.00007 0.01919 -0.25086 -0.23107 -1.61816 D28 0.69123 -0.00010 0.02038 -0.24692 -0.23273 0.45850 D29 2.82512 -0.00011 0.01792 -0.22684 -0.21055 2.61457 D30 1.76569 -0.00002 0.02202 -0.30233 -0.28093 1.48477 D31 -2.43917 -0.00005 0.02321 -0.29839 -0.28259 -2.72176 D32 -0.30528 -0.00006 0.02075 -0.27830 -0.26041 -0.56569 D33 -0.00795 0.00000 -0.00024 0.01049 0.01021 0.00227 D34 3.13967 -0.00001 0.00000 0.00539 0.00492 -3.13859 D35 3.12910 0.00000 -0.00044 0.01693 0.01737 -3.13671 D36 -0.00646 0.00000 -0.00020 0.01183 0.01208 0.00561 D37 -0.27593 0.00002 0.09982 -0.84082 -0.72307 -0.99899 D38 1.88819 -0.00011 0.09690 -0.84562 -0.75011 1.13808 D39 -2.39868 0.00006 0.09754 -0.82771 -0.71960 -3.11828 D40 -1.01625 0.00007 0.00558 0.10910 0.12279 -0.89346 D41 1.00736 0.00007 0.00655 0.06599 0.07383 1.08120 D42 1.09317 -0.00004 0.00602 0.10254 0.11125 1.20442 D43 3.11678 -0.00004 0.00699 0.05944 0.06229 -3.10411 D44 3.10586 0.00010 0.00698 0.09180 0.10304 -3.07428 D45 -1.15371 0.00010 0.00795 0.04869 0.05409 -1.09962 D46 0.85603 -0.00013 -0.06857 0.45747 0.36909 1.22512 D47 -1.10182 -0.00003 -0.07018 0.47813 0.40331 -0.69852 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.892764 0.001800 NO RMS Displacement 0.246034 0.001200 NO Predicted change in Energy=-1.047765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168712 0.186962 0.248899 2 6 0 -2.129268 1.104013 0.134735 3 6 0 -0.810176 0.668074 -0.105356 4 6 0 -0.541958 -0.698338 -0.225149 5 6 0 -1.599985 -1.623334 -0.105289 6 6 0 -2.900687 -1.187984 0.130666 7 1 0 0.447256 2.130699 0.857480 8 1 0 -4.185723 0.527190 0.434476 9 1 0 -2.334410 2.170007 0.234413 10 6 0 0.244540 1.735442 -0.161358 11 6 0 0.831091 -1.205881 -0.526149 12 1 0 -1.392618 -2.688201 -0.201497 13 1 0 -3.712693 -1.907186 0.224994 14 1 0 0.944921 -1.327899 -1.624880 15 8 0 1.458845 1.253643 -0.728710 16 8 0 2.027430 0.068471 1.487763 17 16 0 2.140380 -0.056055 0.029017 18 1 0 -0.013190 2.571386 -0.843296 19 1 0 1.008082 -2.202828 -0.082974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390848 0.000000 3 C 2.433034 1.409854 0.000000 4 C 2.812172 2.428484 1.397631 0.000000 5 C 2.421472 2.788579 2.423705 1.410463 0.000000 6 C 1.405807 2.418337 2.805512 2.435151 1.391773 7 H 4.150145 2.866168 2.155797 3.186547 4.383022 8 H 1.088350 2.156752 3.421343 3.900519 3.406191 9 H 2.151449 1.090120 2.166688 3.413427 3.878687 10 C 3.770462 2.474133 1.501611 2.558502 3.832335 11 C 4.305709 3.812624 2.526367 1.494478 2.502303 12 H 3.409389 3.877704 3.407794 2.164194 1.089128 13 H 2.163781 3.403337 3.894316 3.423084 2.157126 14 H 4.767371 4.296635 3.061572 2.136914 2.978756 15 O 4.848486 3.693573 2.424855 2.840250 4.245244 16 O 5.343099 4.492345 3.309011 3.181795 4.307918 17 S 5.319197 4.425700 3.041085 2.769849 4.057675 18 H 4.103131 2.754544 2.191425 3.369391 4.545135 19 H 4.823572 4.563503 3.398329 2.164793 2.671764 6 7 8 9 10 6 C 0.000000 7 H 4.769763 0.000000 8 H 2.164587 4.920840 0.000000 9 H 3.406984 2.850864 2.483190 0.000000 10 C 4.303970 1.111464 4.630564 2.645083 0.000000 11 C 3.789182 3.632427 5.393956 4.689933 3.021340 12 H 2.152965 5.265773 4.306348 4.967814 4.717045 13 H 1.088808 5.831786 2.488740 4.303865 5.392374 14 H 4.229683 4.286220 5.831450 5.142599 3.466481 15 O 5.070069 2.075702 5.808777 4.019467 1.424274 16 O 5.263718 2.673386 6.318473 5.001299 2.945690 17 S 5.167587 2.887025 6.365858 5.002128 2.615322 18 H 4.839330 1.816275 4.818866 2.590487 1.109174 19 H 4.044012 4.469725 5.890362 5.513137 4.012370 11 12 13 14 15 11 C 0.000000 12 H 2.692128 0.000000 13 H 4.658542 2.484880 0.000000 14 H 1.111331 3.056228 5.044896 0.000000 15 O 2.546442 4.893560 6.135569 2.780576 0.000000 16 O 2.666653 4.706332 6.200550 3.579137 2.576951 17 S 1.828810 4.411734 6.141950 2.404597 1.659503 18 H 3.883445 5.475216 5.906368 4.090633 1.979006 19 H 1.105275 2.452141 4.740038 1.773969 3.545047 16 17 18 19 16 O 0.000000 17 S 1.468402 0.000000 18 H 3.982782 3.507455 0.000000 19 H 2.943651 2.429666 4.941074 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033115 0.557844 -0.262535 2 6 0 1.883472 1.330728 -0.138313 3 6 0 0.635823 0.726026 0.117417 4 6 0 0.550845 -0.663384 0.242687 5 6 0 1.719890 -1.441720 0.112574 6 6 0 2.949433 -0.840005 -0.138812 7 1 0 -0.813388 2.007588 -0.833816 8 1 0 3.994497 1.028149 -0.460176 9 1 0 1.945630 2.414104 -0.242216 10 6 0 -0.549351 1.645726 0.183382 11 6 0 -0.740213 -1.345960 0.560058 12 1 0 1.655341 -2.524283 0.213030 13 1 0 3.847838 -1.446578 -0.240991 14 1 0 -0.824994 -1.478287 1.660221 15 8 0 -1.683522 1.010400 0.765253 16 8 0 -2.115617 -0.246443 -1.442532 17 16 0 -2.195258 -0.379964 0.017617 18 1 0 -0.396280 2.510511 0.860865 19 1 0 -0.789478 -2.358962 0.120703 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1636728 0.7481644 0.6302980 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 344.5537056315 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998856 -0.046559 -0.010881 -0.000527 Ang= -5.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761906304082E-01 A.U. after 18 cycles NFock= 17 Conv=0.59D-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 0.000066671 -0.003514202 0.000073552 2 6 0.000427106 -0.000735923 -0.000122632 3 6 -0.008465088 0.006217860 0.002546648 4 6 0.003612805 -0.004811346 -0.002102443 5 6 0.000704866 -0.000333673 -0.000396542 6 6 -0.000204128 0.002997686 0.000202723 7 1 0.000799907 0.000897913 0.000048052 8 1 0.000232412 -0.000013517 -0.000148699 9 1 -0.000056431 -0.000383717 -0.000091040 10 6 -0.002263054 0.001144429 -0.002013329 11 6 -0.001172029 -0.003242269 0.000914157 12 1 -0.000274012 0.000215181 0.000320700 13 1 0.000316277 0.000027281 -0.000044715 14 1 -0.000037015 -0.000168367 0.000914972 15 8 0.003562934 0.015820515 -0.003341450 16 8 0.001041024 0.001043465 -0.002321963 17 16 0.004061849 -0.015455548 0.005069944 18 1 -0.001593580 0.000231562 0.000149735 19 1 -0.000760514 0.000062671 0.000342330 ------------------------------------------------------------------- Cartesian Forces: Max 0.015820515 RMS 0.003681503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015316693 RMS 0.002191145 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 1.28D-03 DEPred=-1.05D-03 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.06D+00 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 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 -0.57496. Iteration 1 RMS(Cart)= 0.09434790 RMS(Int)= 0.04670176 Iteration 2 RMS(Cart)= 0.05532213 RMS(Int)= 0.00425402 Iteration 3 RMS(Cart)= 0.00309328 RMS(Int)= 0.00330108 Iteration 4 RMS(Cart)= 0.00000642 RMS(Int)= 0.00330107 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00330107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62832 0.00061 0.00469 0.00000 0.00423 2.63255 R2 2.65659 -0.00288 -0.00736 0.00000 -0.00864 2.64795 R3 2.05668 -0.00025 -0.00014 0.00000 -0.00014 2.05654 R4 2.66424 -0.00075 -0.00633 0.00000 -0.00551 2.65872 R5 2.06003 -0.00037 -0.00054 0.00000 -0.00054 2.05949 R6 2.64114 0.00765 0.01007 0.00000 0.01157 2.65271 R7 2.83763 0.00528 0.00097 0.00000 0.00360 2.84123 R8 2.66539 -0.00083 -0.00516 0.00000 -0.00470 2.66069 R9 2.82415 -0.00052 -0.00836 0.00000 -0.01084 2.81332 R10 2.63007 -0.00051 0.00348 0.00000 0.00266 2.63272 R11 2.05815 -0.00029 -0.00057 0.00000 -0.00057 2.05758 R12 2.05755 -0.00026 0.00000 0.00000 0.00000 2.05755 R13 2.10036 0.00051 -0.00028 0.00000 -0.00028 2.10008 R14 2.69149 0.00654 0.00607 0.00000 0.00855 2.70004 R15 2.09604 0.00045 0.00358 0.00000 0.00358 2.09961 R16 2.10011 -0.00089 -0.00458 0.00000 -0.00458 2.09553 R17 3.45595 0.00117 0.00244 0.00000 0.00035 3.45630 R18 2.08867 -0.00004 -0.00087 0.00000 -0.00087 2.08779 R19 3.13601 0.01532 0.01425 0.00000 0.01409 3.15010 R20 2.77488 -0.00230 -0.00978 0.00000 -0.00978 2.76510 A1 2.08919 0.00084 0.00180 0.00000 0.00162 2.09081 A2 2.10161 -0.00048 -0.00428 0.00000 -0.00419 2.09742 A3 2.09237 -0.00036 0.00248 0.00000 0.00257 2.09494 A4 2.10521 0.00012 0.00010 0.00000 0.00206 2.10726 A5 2.09049 -0.00018 -0.00292 0.00000 -0.00390 2.08659 A6 2.08749 0.00006 0.00282 0.00000 0.00184 2.08933 A7 2.09030 -0.00127 -0.00309 0.00000 -0.00547 2.08483 A8 2.03056 0.00319 0.01248 0.00000 0.00449 2.03504 A9 2.16150 -0.00193 -0.00895 0.00000 0.00175 2.16325 A10 2.08280 -0.00107 0.00245 0.00000 0.00236 2.08516 A11 2.12422 0.00396 -0.01132 0.00000 -0.00583 2.11839 A12 2.07553 -0.00288 0.00921 0.00000 0.00407 2.07959 A13 2.10634 0.00033 -0.00222 0.00000 -0.00099 2.10536 A14 2.08389 0.00011 0.00450 0.00000 0.00389 2.08778 A15 2.09295 -0.00044 -0.00229 0.00000 -0.00290 2.09005 A16 2.09252 0.00104 0.00093 0.00000 0.00039 2.09291 A17 2.09044 -0.00033 0.00294 0.00000 0.00321 2.09365 A18 2.10023 -0.00072 -0.00388 0.00000 -0.00361 2.09662 A19 1.92485 -0.00034 0.01150 0.00000 0.00814 1.93299 A20 1.95330 0.00023 0.04676 0.00000 0.06367 2.01697 A21 1.97734 -0.00003 -0.02486 0.00000 -0.02917 1.94817 A22 1.90704 -0.00035 -0.04093 0.00000 -0.04598 1.86106 A23 1.91553 -0.00020 -0.00567 0.00000 -0.00456 1.91096 A24 1.78047 0.00074 0.01088 0.00000 0.00529 1.78576 A25 1.90765 -0.00038 0.01566 0.00000 0.01566 1.92331 A26 1.96393 0.00002 -0.02899 0.00000 -0.02680 1.93714 A27 1.95270 -0.00018 0.00464 0.00000 0.00353 1.95624 A28 1.87112 0.00019 0.00739 0.00000 0.00786 1.87898 A29 1.85561 0.00007 -0.00112 0.00000 -0.00083 1.85479 A30 1.90789 0.00029 0.00397 0.00000 0.00220 1.91009 A31 2.02109 -0.00110 0.06797 0.00000 0.08478 2.10587 A32 1.63441 0.00154 0.02721 0.00000 0.03569 1.67010 A33 1.87530 0.00038 0.00303 0.00000 0.00363 1.87893 A34 1.93379 -0.00186 0.01564 0.00000 0.01443 1.94822 D1 0.00574 0.00005 0.00200 0.00000 0.00188 0.00762 D2 -3.13280 -0.00008 0.00243 0.00000 0.00200 -3.13080 D3 3.14136 0.00012 0.00199 0.00000 0.00208 -3.13974 D4 0.00281 -0.00002 0.00242 0.00000 0.00221 0.00503 D5 -0.00480 0.00008 0.00370 0.00000 0.00390 -0.00090 D6 3.13606 -0.00005 0.00065 0.00000 0.00077 3.13684 D7 -3.14045 0.00002 0.00373 0.00000 0.00371 -3.13674 D8 0.00041 -0.00011 0.00068 0.00000 0.00059 0.00101 D9 -0.00412 -0.00020 -0.00548 0.00000 -0.00571 -0.00983 D10 -3.10373 -0.00003 -0.03605 0.00000 -0.03703 -3.14076 D11 3.13443 -0.00006 -0.00592 0.00000 -0.00585 3.12858 D12 0.03482 0.00010 -0.03649 0.00000 -0.03717 -0.00235 D13 0.00153 0.00021 0.00331 0.00000 0.00381 0.00534 D14 3.10430 0.00053 0.03205 0.00000 0.03277 3.13707 D15 3.09782 0.00016 0.03615 0.00000 0.03762 3.13544 D16 -0.08259 0.00048 0.06488 0.00000 0.06658 -0.01601 D17 1.26973 0.00053 -0.30393 0.00000 -0.30553 0.96420 D18 -2.88656 0.00001 -0.31527 0.00000 -0.31416 3.08246 D19 -0.88510 0.00108 -0.28723 0.00000 -0.28481 -1.16991 D20 -1.82797 0.00068 -0.33583 0.00000 -0.33822 -2.16620 D21 0.29892 0.00015 -0.34717 0.00000 -0.34685 -0.04794 D22 2.30038 0.00123 -0.31913 0.00000 -0.31750 1.98288 D23 -0.00064 -0.00008 0.00234 0.00000 0.00191 0.00126 D24 3.13835 0.00019 0.00645 0.00000 0.00630 -3.13854 D25 -3.10450 -0.00054 -0.02572 0.00000 -0.02619 -3.13069 D26 0.03449 -0.00028 -0.02161 0.00000 -0.02179 0.01270 D27 -1.61816 -0.00012 0.13286 0.00000 0.13296 -1.48521 D28 0.45850 -0.00012 0.13381 0.00000 0.13610 0.59459 D29 2.61457 0.00014 0.12106 0.00000 0.12169 2.73625 D30 1.48477 0.00024 0.16152 0.00000 0.16179 1.64656 D31 -2.72176 0.00024 0.16248 0.00000 0.16493 -2.55683 D32 -0.56569 0.00050 0.14972 0.00000 0.15052 -0.41517 D33 0.00227 -0.00007 -0.00587 0.00000 -0.00579 -0.00352 D34 -3.13859 0.00006 -0.00283 0.00000 -0.00267 -3.14126 D35 -3.13671 -0.00034 -0.00999 0.00000 -0.01020 3.13628 D36 0.00561 -0.00021 -0.00694 0.00000 -0.00707 -0.00146 D37 -0.99899 0.00314 0.41573 0.00000 0.41298 -0.58601 D38 1.13808 0.00262 0.43128 0.00000 0.43243 1.57051 D39 -3.11828 0.00262 0.41374 0.00000 0.41165 -2.70663 D40 -0.89346 0.00146 -0.07060 0.00000 -0.07300 -0.96647 D41 1.08120 0.00012 -0.04245 0.00000 -0.04302 1.03818 D42 1.20442 0.00113 -0.06396 0.00000 -0.06466 1.13975 D43 -3.10411 -0.00021 -0.03582 0.00000 -0.03468 -3.13879 D44 -3.07428 0.00146 -0.05925 0.00000 -0.06032 -3.13460 D45 -1.09962 0.00012 -0.03110 0.00000 -0.03034 -1.12995 D46 1.22512 -0.00246 -0.21221 0.00000 -0.20772 1.01740 D47 -0.69852 -0.00314 -0.23189 0.00000 -0.23104 -0.92955 Item Value Threshold Converged? Maximum Force 0.015317 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.560168 0.001800 NO RMS Displacement 0.143255 0.001200 NO Predicted change in Energy=-1.396588D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.145697 0.177300 0.318746 2 6 0 -2.114024 1.102620 0.176876 3 6 0 -0.805297 0.680469 -0.120599 4 6 0 -0.537907 -0.690136 -0.263642 5 6 0 -1.584870 -1.619503 -0.113522 6 6 0 -2.878998 -1.190600 0.173221 7 1 0 0.267271 2.388295 0.662069 8 1 0 -4.154999 0.514134 0.547212 9 1 0 -2.323858 2.164852 0.300879 10 6 0 0.235836 1.757178 -0.252110 11 6 0 0.829656 -1.183770 -0.583732 12 1 0 -1.379643 -2.683382 -0.221129 13 1 0 -3.682460 -1.916404 0.287941 14 1 0 0.997415 -1.163018 -1.679680 15 8 0 1.570285 1.300002 -0.479489 16 8 0 1.886566 -0.158826 1.639318 17 16 0 2.105610 -0.128309 0.192903 18 1 0 0.050837 2.399350 -1.139724 19 1 0 0.977402 -2.232072 -0.267751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393087 0.000000 3 C 2.433860 1.406936 0.000000 4 C 2.809305 2.427381 1.403752 0.000000 5 C 2.418995 2.788241 2.428509 1.407974 0.000000 6 C 1.401234 2.417448 2.808463 2.433520 1.393178 7 H 4.081020 2.749353 2.163248 3.313909 4.482679 8 H 1.088276 2.156164 3.419670 3.897578 3.405075 9 H 2.150837 1.089836 2.164962 3.414566 3.878037 10 C 3.775799 2.476756 1.503515 2.566741 3.838769 11 C 4.297721 3.804123 2.522489 1.488744 2.498179 12 H 3.404984 3.877053 3.414011 2.164106 1.088824 13 H 2.161634 3.403944 3.897271 3.419969 2.156201 14 H 4.791193 4.273286 3.013130 2.141493 3.054411 15 O 4.913057 3.747520 2.481132 2.907183 4.314214 16 O 5.213498 4.442376 3.323831 3.127557 4.154141 17 S 5.261697 4.395538 3.037398 2.740850 3.992142 18 H 4.157219 2.846325 2.173967 3.264822 4.458678 19 H 4.811340 4.568893 3.417977 2.161884 2.638989 6 7 8 9 10 6 C 0.000000 7 H 4.790247 0.000000 8 H 2.161983 4.804388 0.000000 9 H 3.403459 2.625707 2.477625 0.000000 10 C 4.309581 1.111315 4.632873 2.650288 0.000000 11 C 3.785120 3.824649 5.385972 4.684063 3.018570 12 H 2.152203 5.405023 4.303146 4.966830 4.725389 13 H 1.088809 5.854126 2.489585 4.301467 5.398139 14 H 4.296577 4.316101 5.858264 5.101782 3.338488 15 O 5.140549 2.045820 5.869462 4.064639 1.428798 16 O 5.091619 3.172532 6.176251 4.991850 3.158081 17 S 5.096583 3.151651 6.303451 4.989031 2.692424 18 H 4.816170 1.814779 4.908039 2.787383 1.111066 19 H 4.018823 4.766198 5.877700 5.527621 4.057620 11 12 13 14 15 11 C 0.000000 12 H 2.694683 0.000000 13 H 4.653574 2.479995 0.000000 14 H 1.108908 3.176362 5.132285 0.000000 15 O 2.593939 4.963484 6.206895 2.799127 0.000000 16 O 2.666368 4.527997 5.994109 3.579768 2.591825 17 S 1.828993 4.341290 6.058718 2.409416 1.666960 18 H 3.708697 5.359501 5.882301 3.725323 1.988265 19 H 1.104813 2.400315 4.703482 1.771108 3.587742 16 17 18 19 16 O 0.000000 17 S 1.463225 0.000000 18 H 4.199671 3.519523 0.000000 19 H 2.960040 2.431229 4.803013 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007343 0.513127 -0.341926 2 6 0 1.878994 1.317084 -0.196410 3 6 0 0.637252 0.756721 0.155070 4 6 0 0.535806 -0.629879 0.348897 5 6 0 1.679579 -1.436366 0.194783 6 6 0 2.906336 -0.870621 -0.145725 7 1 0 -0.648650 2.300851 -0.646029 8 1 0 3.963696 0.956502 -0.612391 9 1 0 1.959836 2.391560 -0.359840 10 6 0 -0.518455 1.709505 0.285840 11 6 0 -0.755373 -1.267235 0.727038 12 1 0 1.603048 -2.512509 0.341739 13 1 0 3.785575 -1.502017 -0.263120 14 1 0 -0.894028 -1.228292 1.826554 15 8 0 -1.783582 1.108979 0.569187 16 8 0 -1.985828 -0.448813 -1.492351 17 16 0 -2.166843 -0.394036 -0.041399 18 1 0 -0.385231 2.398987 1.146847 19 1 0 -0.788374 -2.335857 0.448527 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0748474 0.7596604 0.6379431 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 344.0415674132 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999799 -0.019484 -0.004631 0.000053 Ang= -2.30 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999622 0.026753 0.006368 0.000595 Ang= 3.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776733684984E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 -0.000049066 -0.000744775 0.000085969 2 6 0.000032318 -0.000020151 -0.000046084 3 6 -0.001919647 0.001463375 -0.000084910 4 6 0.000853954 -0.001020894 -0.000525056 5 6 0.000246112 -0.000115118 -0.000078451 6 6 -0.000064753 0.000595955 0.000058860 7 1 0.000185506 0.000064500 0.000036770 8 1 0.000009762 0.000009519 -0.000039002 9 1 -0.000023229 -0.000043383 -0.000089498 10 6 0.000275955 -0.000351602 0.000474386 11 6 -0.000003283 -0.000610108 0.000213816 12 1 -0.000037860 0.000065789 0.000106819 13 1 0.000060443 -0.000008102 -0.000014447 14 1 -0.000034597 -0.000110408 0.000170617 15 8 -0.000004429 0.006087057 -0.001993601 16 8 0.000467589 0.000142595 -0.000814659 17 16 0.000592777 -0.005272743 0.002402915 18 1 -0.000380387 0.000023411 -0.000069293 19 1 -0.000207165 -0.000154914 0.000204851 ------------------------------------------------------------------- Cartesian Forces: Max 0.006087057 RMS 0.001228076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005635234 RMS 0.000672121 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 Update second derivatives using D2CorX and points 19 21 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00031 0.00543 0.01416 0.01533 0.01655 Eigenvalues --- 0.01990 0.02044 0.02084 0.02121 0.02124 Eigenvalues --- 0.02161 0.04017 0.04411 0.05797 0.06622 Eigenvalues --- 0.07210 0.09806 0.11033 0.11737 0.12355 Eigenvalues --- 0.14623 0.15995 0.16001 0.16028 0.16107 Eigenvalues --- 0.19611 0.19856 0.20975 0.21998 0.22663 Eigenvalues --- 0.23144 0.24735 0.29536 0.31153 0.31893 Eigenvalues --- 0.32105 0.34444 0.34837 0.34896 0.34936 Eigenvalues --- 0.35058 0.36987 0.40051 0.40884 0.43745 Eigenvalues --- 0.44245 0.45748 0.46076 0.55931 0.65109 Eigenvalues --- 0.98779 RFO step: Lambda=-2.05893623D-04 EMin= 3.05146817D-04 Quartic linear search produced a step of -0.03863. Iteration 1 RMS(Cart)= 0.04247271 RMS(Int)= 0.00104551 Iteration 2 RMS(Cart)= 0.00130079 RMS(Int)= 0.00015219 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00015219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00023 0.00015 -0.00182 -0.00164 2.63092 R2 2.64795 -0.00052 -0.00016 0.00075 0.00067 2.64862 R3 2.05654 -0.00001 0.00000 0.00011 0.00010 2.05665 R4 2.65872 -0.00001 -0.00021 0.00234 0.00209 2.66081 R5 2.05949 -0.00005 -0.00002 0.00008 0.00006 2.05955 R6 2.65271 0.00172 0.00023 -0.00147 -0.00142 2.65129 R7 2.84123 0.00115 -0.00007 0.00323 0.00307 2.84430 R8 2.66069 -0.00021 -0.00016 0.00115 0.00095 2.66163 R9 2.81332 -0.00021 -0.00014 -0.00118 -0.00136 2.81196 R10 2.63272 -0.00004 0.00013 -0.00212 -0.00195 2.63078 R11 2.05758 -0.00008 -0.00002 -0.00004 -0.00006 2.05752 R12 2.05755 -0.00004 0.00000 -0.00001 -0.00001 2.05754 R13 2.10008 0.00007 -0.00001 0.00049 0.00048 2.10056 R14 2.70004 0.00090 0.00008 0.00166 0.00176 2.70180 R15 2.09961 0.00013 0.00010 -0.00185 -0.00175 2.09786 R16 2.09553 -0.00018 -0.00013 0.00228 0.00215 2.09768 R17 3.45630 0.00009 0.00015 -0.00518 -0.00498 3.45132 R18 2.08779 0.00018 -0.00002 0.00134 0.00132 2.08911 R19 3.15010 0.00564 0.00041 0.00767 0.00818 3.15828 R20 2.76510 -0.00088 -0.00028 0.00258 0.00230 2.76740 A1 2.09081 0.00015 0.00006 -0.00058 -0.00051 2.09030 A2 2.09742 -0.00009 -0.00013 0.00177 0.00164 2.09906 A3 2.09494 -0.00006 0.00007 -0.00119 -0.00113 2.09381 A4 2.10726 0.00001 -0.00007 0.00116 0.00098 2.10824 A5 2.08659 -0.00002 -0.00005 0.00076 0.00076 2.08735 A6 2.08933 0.00001 0.00012 -0.00191 -0.00174 2.08758 A7 2.08483 -0.00028 0.00000 -0.00099 -0.00090 2.08394 A8 2.03504 0.00052 0.00067 -0.00550 -0.00441 2.03063 A9 2.16325 -0.00024 -0.00067 0.00637 0.00513 2.16839 A10 2.08516 -0.00022 0.00007 -0.00050 -0.00035 2.08481 A11 2.11839 0.00095 -0.00054 0.00852 0.00749 2.12588 A12 2.07959 -0.00072 0.00046 -0.00809 -0.00722 2.07237 A13 2.10536 0.00010 -0.00011 0.00124 0.00103 2.10639 A14 2.08778 0.00000 0.00015 -0.00180 -0.00159 2.08618 A15 2.09005 -0.00009 -0.00004 0.00055 0.00056 2.09061 A16 2.09291 0.00024 0.00005 -0.00030 -0.00024 2.09267 A17 2.09365 -0.00007 0.00007 -0.00101 -0.00095 2.09270 A18 2.09662 -0.00017 -0.00012 0.00131 0.00118 2.09781 A19 1.93299 -0.00007 0.00046 -0.00540 -0.00487 1.92811 A20 2.01697 0.00047 0.00068 -0.00385 -0.00374 2.01323 A21 1.94817 -0.00029 -0.00054 0.00344 0.00309 1.95126 A22 1.86106 0.00001 -0.00097 0.00627 0.00552 1.86658 A23 1.91096 0.00006 -0.00020 0.00173 0.00149 1.91245 A24 1.78576 -0.00017 0.00053 -0.00147 -0.00082 1.78494 A25 1.92331 -0.00002 0.00045 -0.00697 -0.00641 1.91690 A26 1.93714 -0.00019 -0.00091 0.01648 0.01510 1.95223 A27 1.95624 -0.00005 0.00018 -0.00545 -0.00516 1.95108 A28 1.87898 0.00011 0.00019 -0.00093 -0.00068 1.87829 A29 1.85479 0.00001 -0.00004 0.00048 0.00036 1.85514 A30 1.91009 0.00015 0.00018 -0.00423 -0.00381 1.90628 A31 2.10587 -0.00141 0.00129 -0.01130 -0.01025 2.09562 A32 1.67010 0.00056 0.00045 0.01300 0.01301 1.68312 A33 1.87893 0.00019 0.00006 -0.00056 -0.00045 1.87848 A34 1.94822 -0.00030 0.00049 -0.01614 -0.01552 1.93270 D1 0.00762 0.00003 0.00006 -0.00184 -0.00177 0.00585 D2 -3.13080 -0.00004 0.00009 -0.00219 -0.00209 -3.13289 D3 -3.13974 0.00005 0.00005 -0.00146 -0.00140 -3.14115 D4 0.00503 -0.00001 0.00008 -0.00181 -0.00173 0.00330 D5 -0.00090 0.00003 0.00010 -0.00158 -0.00148 -0.00239 D6 3.13684 -0.00002 0.00001 -0.00044 -0.00044 3.13640 D7 -3.13674 0.00001 0.00011 -0.00197 -0.00186 -3.13859 D8 0.00101 -0.00004 0.00002 -0.00083 -0.00081 0.00020 D9 -0.00983 -0.00007 -0.00015 0.00427 0.00411 -0.00572 D10 -3.14076 0.00006 -0.00099 0.01658 0.01560 -3.12516 D11 3.12858 -0.00001 -0.00017 0.00462 0.00444 3.13302 D12 -0.00235 0.00012 -0.00102 0.01693 0.01593 0.01358 D13 0.00534 0.00007 0.00008 -0.00326 -0.00319 0.00215 D14 3.13707 0.00028 0.00089 -0.01127 -0.01035 3.12672 D15 3.13544 -0.00007 0.00098 -0.01661 -0.01572 3.11972 D16 -0.01601 0.00015 0.00179 -0.02462 -0.02288 -0.03889 D17 0.96420 0.00016 -0.00862 0.08213 0.07360 1.03780 D18 3.08246 0.00047 -0.00905 0.08336 0.07435 -3.12637 D19 -1.16991 0.00034 -0.00830 0.08134 0.07299 -1.09691 D20 -2.16620 0.00030 -0.00950 0.09511 0.08575 -2.08044 D21 -0.04794 0.00060 -0.00993 0.09634 0.08651 0.03857 D22 1.98288 0.00048 -0.00918 0.09432 0.08515 2.06803 D23 0.00126 -0.00001 0.00008 -0.00013 -0.00002 0.00124 D24 -3.13854 0.00008 0.00019 0.00029 0.00051 -3.13803 D25 -3.13069 -0.00023 -0.00072 0.00761 0.00684 -3.12385 D26 0.01270 -0.00013 -0.00061 0.00803 0.00736 0.02006 D27 -1.48521 -0.00013 0.00379 -0.05409 -0.05031 -1.53552 D28 0.59459 -0.00012 0.00373 -0.04928 -0.04573 0.54887 D29 2.73625 -0.00010 0.00343 -0.04666 -0.04337 2.69288 D30 1.64656 0.00009 0.00460 -0.06203 -0.05739 1.58917 D31 -2.55683 0.00010 0.00455 -0.05722 -0.05280 -2.60963 D32 -0.41517 0.00012 0.00425 -0.05460 -0.05045 -0.46561 D33 -0.00352 -0.00004 -0.00017 0.00257 0.00238 -0.00114 D34 -3.14126 0.00002 -0.00009 0.00143 0.00133 -3.13993 D35 3.13628 -0.00013 -0.00028 0.00215 0.00185 3.13812 D36 -0.00146 -0.00008 -0.00019 0.00101 0.00080 -0.00066 D37 -0.58601 0.00028 0.01198 -0.08112 -0.06897 -0.65498 D38 1.57051 0.00051 0.01227 -0.08590 -0.07358 1.49694 D39 -2.70663 0.00050 0.01190 -0.08224 -0.07017 -2.77680 D40 -0.96647 0.00018 -0.00192 0.05129 0.04938 -0.91709 D41 1.03818 0.00013 -0.00119 0.03887 0.03766 1.07583 D42 1.13975 0.00011 -0.00180 0.05200 0.05015 1.18990 D43 -3.13879 0.00006 -0.00107 0.03957 0.03842 -3.10037 D44 -3.13460 0.00026 -0.00165 0.04987 0.04824 -3.08636 D45 -1.12995 0.00021 -0.00092 0.03745 0.03652 -1.09344 D46 1.01740 -0.00027 -0.00623 0.01272 0.00622 1.02362 D47 -0.92955 -0.00066 -0.00666 0.01154 0.00489 -0.92466 Item Value Threshold Converged? Maximum Force 0.005635 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.152710 0.001800 NO RMS Displacement 0.042371 0.001200 NO Predicted change in Energy=-1.097529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.153811 0.178866 0.295358 2 6 0 -2.121269 1.102880 0.159946 3 6 0 -0.807424 0.680003 -0.118566 4 6 0 -0.539015 -0.690446 -0.253635 5 6 0 -1.588410 -1.619005 -0.110962 6 6 0 -2.884716 -1.190010 0.160384 7 1 0 0.296957 2.333766 0.728074 8 1 0 -4.166300 0.515245 0.510257 9 1 0 -2.332079 2.166117 0.273521 10 6 0 0.234405 1.761298 -0.222690 11 6 0 0.825456 -1.195253 -0.566061 12 1 0 -1.380925 -2.683037 -0.212218 13 1 0 -3.689627 -1.914889 0.270653 14 1 0 0.971675 -1.229340 -1.665906 15 8 0 1.556886 1.310018 -0.525214 16 8 0 1.967376 -0.118333 1.587182 17 16 0 2.125075 -0.118065 0.131254 18 1 0 0.024515 2.456522 -1.062345 19 1 0 0.974356 -2.228158 -0.201247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392222 0.000000 3 C 2.434749 1.408043 0.000000 4 C 2.809672 2.427055 1.403003 0.000000 5 C 2.418248 2.786753 2.428051 1.408476 0.000000 6 C 1.401589 2.416650 2.808897 2.433781 1.392148 7 H 4.091288 2.772304 2.161340 3.287623 4.459035 8 H 1.088331 2.156428 3.421200 3.898001 3.403888 9 H 2.150555 1.089868 2.164911 3.413638 3.876600 10 C 3.775245 2.475708 1.505141 2.571028 3.842081 11 C 4.297071 3.806795 2.526486 1.488026 2.492675 12 H 3.404593 3.875537 3.412874 2.163550 1.088791 13 H 2.161369 3.402782 3.897697 3.420598 2.155989 14 H 4.780088 4.282440 3.033982 2.137078 3.020550 15 O 4.913605 3.747156 2.480372 2.910055 4.317832 16 O 5.289962 4.499487 3.353570 3.161949 4.216553 17 S 5.289777 4.418481 3.049405 2.751933 4.012662 18 H 4.139182 2.816156 2.176893 3.297725 4.485151 19 H 4.804388 4.561707 3.411594 2.158146 2.635713 6 7 8 9 10 6 C 0.000000 7 H 4.781455 0.000000 8 H 2.161658 4.824429 0.000000 9 H 3.403204 2.673303 2.479070 0.000000 10 C 4.311135 1.111569 4.632069 2.645174 0.000000 11 C 3.780625 3.795797 5.385340 4.687615 3.034541 12 H 2.151592 5.372872 4.302243 4.965374 4.728797 13 H 1.088802 5.844070 2.488007 4.300878 5.399608 14 H 4.267158 4.345355 5.846200 5.119111 3.401522 15 O 5.142764 2.050905 5.870155 4.061395 1.429731 16 O 5.169821 3.088877 6.259646 5.042790 3.132385 17 S 5.123273 3.116037 6.334518 5.010384 2.689222 18 H 4.822436 1.815184 4.878992 2.724409 1.110140 19 H 4.012601 4.704642 5.870165 5.519743 4.057554 11 12 13 14 15 11 C 0.000000 12 H 2.684553 0.000000 13 H 4.648003 2.480588 0.000000 14 H 1.110045 3.124288 5.093915 0.000000 15 O 2.610181 4.967213 6.209616 2.844642 0.000000 16 O 2.664619 4.585485 6.079683 3.578873 2.582809 17 S 1.826360 4.357648 6.087591 2.407290 1.671290 18 H 3.771375 5.395651 5.889054 3.853178 1.987749 19 H 1.105510 2.398830 4.698251 1.772814 3.600415 16 17 18 19 16 O 0.000000 17 S 1.464443 0.000000 18 H 4.174276 3.530656 0.000000 19 H 2.938695 2.426355 4.856945 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.023335 0.518109 -0.320332 2 6 0 1.892376 1.317717 -0.179477 3 6 0 0.644589 0.751005 0.143707 4 6 0 0.543154 -0.637401 0.318227 5 6 0 1.691208 -1.439735 0.169776 6 6 0 2.921030 -0.868819 -0.145926 7 1 0 -0.666991 2.240477 -0.712225 8 1 0 3.983671 0.965248 -0.569905 9 1 0 1.973417 2.394954 -0.323721 10 6 0 -0.514900 1.704826 0.249820 11 6 0 -0.744417 -1.290490 0.678585 12 1 0 1.613272 -2.517699 0.301640 13 1 0 3.803089 -1.496811 -0.260327 14 1 0 -0.859645 -1.312232 1.782419 15 8 0 -1.767340 1.109544 0.597902 16 8 0 -2.055913 -0.412846 -1.468485 17 16 0 -2.178208 -0.392356 -0.009301 18 1 0 -0.368863 2.441991 1.066934 19 1 0 -0.778847 -2.343075 0.342383 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0951180 0.7529131 0.6306940 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 343.7375993401 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004558 -0.002849 0.000748 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778180800040E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303353 -0.000907055 0.000071504 2 6 0.000644198 0.000191087 -0.000181563 3 6 -0.001902362 0.002161311 0.000347326 4 6 0.000589136 -0.000285984 -0.000350460 5 6 0.000329531 -0.000391414 -0.000095149 6 6 -0.000581094 0.000656311 0.000125369 7 1 0.000251084 0.000107964 -0.000071162 8 1 0.000055140 0.000108897 -0.000052429 9 1 -0.000085090 -0.000048465 -0.000009653 10 6 0.000853760 -0.001803301 0.000655174 11 6 0.000597721 -0.000368096 -0.000733930 12 1 -0.000133402 -0.000045785 0.000094116 13 1 0.000081295 -0.000075950 -0.000013552 14 1 0.000141677 -0.000187088 0.000426140 15 8 -0.001167092 0.004781814 -0.002112747 16 8 0.000503860 -0.000234538 -0.001223910 17 16 0.000438989 -0.003548153 0.003204141 18 1 -0.000312263 0.000101252 -0.000254546 19 1 -0.000001736 -0.000212806 0.000175333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004781814 RMS 0.001116417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004305344 RMS 0.000542958 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 21 22 DE= -1.45D-04 DEPred=-1.10D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.7485D+00 8.6388D-01 Trust test= 1.32D+00 RLast= 2.88D-01 DXMaxT set to 1.04D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00028 0.00479 0.01388 0.01552 0.01647 Eigenvalues --- 0.01995 0.02043 0.02084 0.02121 0.02124 Eigenvalues --- 0.02161 0.04257 0.04411 0.05760 0.06597 Eigenvalues --- 0.07227 0.09957 0.11142 0.11827 0.12315 Eigenvalues --- 0.14398 0.15999 0.16001 0.16028 0.16145 Eigenvalues --- 0.19227 0.19738 0.21016 0.22000 0.22662 Eigenvalues --- 0.23360 0.24596 0.29542 0.31080 0.32050 Eigenvalues --- 0.32121 0.34035 0.34838 0.34897 0.34938 Eigenvalues --- 0.35001 0.36520 0.39407 0.40433 0.43182 Eigenvalues --- 0.44277 0.45644 0.45928 0.49120 0.59455 Eigenvalues --- 0.98463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-4.91534028D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79700 -0.79700 Iteration 1 RMS(Cart)= 0.06550065 RMS(Int)= 0.00283073 Iteration 2 RMS(Cart)= 0.00338786 RMS(Int)= 0.00083094 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00083092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63092 0.00052 -0.00130 0.00003 -0.00112 2.62980 R2 2.64862 -0.00040 0.00053 0.00021 0.00114 2.64976 R3 2.05665 -0.00003 0.00008 -0.00007 0.00002 2.05666 R4 2.66081 -0.00033 0.00167 -0.00025 0.00119 2.66200 R5 2.05955 -0.00003 0.00005 -0.00011 -0.00006 2.05949 R6 2.65129 0.00144 -0.00113 0.00037 -0.00142 2.64987 R7 2.84430 0.00005 0.00245 -0.00123 0.00058 2.84489 R8 2.66163 0.00034 0.00076 0.00184 0.00244 2.66407 R9 2.81196 0.00076 -0.00108 0.00301 0.00230 2.81426 R10 2.63078 0.00047 -0.00155 0.00025 -0.00107 2.62971 R11 2.05752 0.00001 -0.00005 0.00019 0.00014 2.05766 R12 2.05754 -0.00001 -0.00001 0.00006 0.00005 2.05758 R13 2.10056 0.00001 0.00038 0.00014 0.00052 2.10108 R14 2.70180 -0.00029 0.00140 -0.00215 -0.00114 2.70066 R15 2.09786 0.00031 -0.00139 0.00028 -0.00111 2.09675 R16 2.09768 -0.00040 0.00171 -0.00035 0.00137 2.09905 R17 3.45132 0.00001 -0.00397 -0.00087 -0.00431 3.44701 R18 2.08911 0.00026 0.00105 0.00143 0.00248 2.09159 R19 3.15828 0.00431 0.00652 0.00523 0.01198 3.17027 R20 2.76740 -0.00127 0.00183 0.00041 0.00224 2.76964 A1 2.09030 0.00014 -0.00041 -0.00015 -0.00050 2.08980 A2 2.09906 -0.00019 0.00131 -0.00013 0.00115 2.10021 A3 2.09381 0.00005 -0.00090 0.00028 -0.00065 2.09316 A4 2.10824 0.00001 0.00078 -0.00007 0.00013 2.10838 A5 2.08735 -0.00010 0.00061 0.00011 0.00101 2.08836 A6 2.08758 0.00009 -0.00139 -0.00004 -0.00114 2.08644 A7 2.08394 0.00006 -0.00071 0.00134 0.00125 2.08518 A8 2.03063 0.00065 -0.00352 0.00076 -0.00042 2.03021 A9 2.16839 -0.00071 0.00409 -0.00217 -0.00117 2.16721 A10 2.08481 -0.00037 -0.00028 -0.00180 -0.00190 2.08291 A11 2.12588 0.00068 0.00597 0.00587 0.00984 2.13572 A12 2.07237 -0.00030 -0.00576 -0.00411 -0.00809 2.06428 A13 2.10639 0.00002 0.00082 0.00066 0.00105 2.10744 A14 2.08618 0.00015 -0.00127 0.00011 -0.00094 2.08525 A15 2.09061 -0.00017 0.00045 -0.00077 -0.00011 2.09050 A16 2.09267 0.00014 -0.00019 0.00003 -0.00003 2.09264 A17 2.09270 0.00005 -0.00075 0.00006 -0.00076 2.09194 A18 2.09781 -0.00018 0.00094 -0.00009 0.00079 2.09860 A19 1.92811 0.00006 -0.00388 0.00019 -0.00303 1.92509 A20 2.01323 0.00097 -0.00298 -0.00475 -0.01178 2.00145 A21 1.95126 -0.00050 0.00246 0.00120 0.00483 1.95610 A22 1.86658 -0.00032 0.00440 0.00592 0.01164 1.87822 A23 1.91245 0.00006 0.00119 0.00068 0.00162 1.91407 A24 1.78494 -0.00031 -0.00065 -0.00308 -0.00252 1.78242 A25 1.91690 0.00017 -0.00511 -0.00044 -0.00516 1.91174 A26 1.95223 -0.00027 0.01203 0.00733 0.01777 1.97000 A27 1.95108 0.00010 -0.00411 -0.00255 -0.00623 1.94485 A28 1.87829 0.00011 -0.00054 -0.00198 -0.00235 1.87594 A29 1.85514 -0.00008 0.00029 -0.00055 -0.00049 1.85465 A30 1.90628 -0.00002 -0.00303 -0.00221 -0.00444 1.90184 A31 2.09562 -0.00100 -0.00817 -0.01557 -0.02661 2.06901 A32 1.68312 -0.00002 0.01037 -0.00223 0.00597 1.68909 A33 1.87848 0.00026 -0.00036 -0.00093 -0.00149 1.87699 A34 1.93270 0.00019 -0.01237 0.00108 -0.01072 1.92198 D1 0.00585 0.00002 -0.00141 -0.00041 -0.00176 0.00408 D2 -3.13289 -0.00005 -0.00167 0.00024 -0.00134 -3.13424 D3 -3.14115 0.00005 -0.00112 -0.00054 -0.00165 3.14038 D4 0.00330 -0.00001 -0.00138 0.00011 -0.00123 0.00206 D5 -0.00239 0.00003 -0.00118 -0.00146 -0.00266 -0.00505 D6 3.13640 -0.00001 -0.00035 -0.00212 -0.00251 3.13389 D7 -3.13859 0.00000 -0.00148 -0.00133 -0.00278 -3.14137 D8 0.00020 -0.00004 -0.00065 -0.00199 -0.00262 -0.00243 D9 -0.00572 -0.00006 0.00328 0.00322 0.00650 0.00077 D10 -3.12516 -0.00009 0.01244 0.00663 0.01925 -3.10591 D11 3.13302 0.00000 0.00354 0.00257 0.00608 3.13909 D12 0.01358 -0.00002 0.01270 0.00598 0.01883 0.03241 D13 0.00215 0.00006 -0.00254 -0.00414 -0.00675 -0.00460 D14 3.12672 0.00019 -0.00825 -0.00695 -0.01520 3.11152 D15 3.11972 0.00011 -0.01253 -0.00779 -0.02055 3.09917 D16 -0.03889 0.00024 -0.01823 -0.01060 -0.02900 -0.06789 D17 1.03780 0.00007 0.05866 0.06545 0.12462 1.16242 D18 -3.12637 0.00040 0.05926 0.06998 0.12912 -2.99725 D19 -1.09691 0.00029 0.05818 0.06362 0.12134 -0.97557 D20 -2.08044 0.00003 0.06835 0.06899 0.13800 -1.94244 D21 0.03857 0.00036 0.06895 0.07352 0.14250 0.18107 D22 2.06803 0.00025 0.06786 0.06716 0.13473 2.20275 D23 0.00124 -0.00001 -0.00002 0.00232 0.00241 0.00365 D24 -3.13803 0.00006 0.00040 0.00222 0.00269 -3.13534 D25 -3.12385 -0.00016 0.00545 0.00495 0.01034 -3.11351 D26 0.02006 -0.00009 0.00587 0.00485 0.01062 0.03068 D27 -1.53552 0.00000 -0.04010 -0.03745 -0.07757 -1.61309 D28 0.54887 0.00008 -0.03644 -0.03553 -0.07256 0.47631 D29 2.69288 -0.00007 -0.03457 -0.03491 -0.06990 2.62298 D30 1.58917 0.00014 -0.04574 -0.04023 -0.08588 1.50329 D31 -2.60963 0.00022 -0.04208 -0.03831 -0.08087 -2.69050 D32 -0.46561 0.00006 -0.04021 -0.03768 -0.07821 -0.54383 D33 -0.00114 -0.00003 0.00190 0.00050 0.00234 0.00119 D34 -3.13993 0.00001 0.00106 0.00116 0.00219 -3.13774 D35 3.13812 -0.00010 0.00147 0.00061 0.00206 3.14018 D36 -0.00066 -0.00006 0.00064 0.00127 0.00190 0.00125 D37 -0.65498 -0.00008 -0.05497 -0.08268 -0.13675 -0.79174 D38 1.49694 0.00041 -0.05864 -0.08110 -0.13979 1.35715 D39 -2.77680 0.00022 -0.05593 -0.07944 -0.13462 -2.91142 D40 -0.91709 -0.00004 0.03936 0.02370 0.06327 -0.85382 D41 1.07583 0.00022 0.03001 0.02373 0.05365 1.12948 D42 1.18990 0.00008 0.03997 0.02631 0.06619 1.25609 D43 -3.10037 0.00035 0.03062 0.02634 0.05657 -3.04380 D44 -3.08636 0.00003 0.03845 0.02347 0.06212 -3.02424 D45 -1.09344 0.00030 0.02911 0.02351 0.05250 -1.04094 D46 1.02362 0.00016 0.00495 0.03587 0.03929 1.06291 D47 -0.92466 -0.00018 0.00390 0.03761 0.04118 -0.88348 Item Value Threshold Converged? Maximum Force 0.004305 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 0.244982 0.001800 NO RMS Displacement 0.065326 0.001200 NO Predicted change in Energy=-7.813152D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.167026 0.181839 0.259851 2 6 0 -2.132588 1.104665 0.137513 3 6 0 -0.812749 0.679954 -0.111483 4 6 0 -0.541089 -0.689896 -0.238057 5 6 0 -1.594307 -1.617938 -0.108031 6 6 0 -2.894634 -1.188335 0.139143 7 1 0 0.362058 2.235058 0.818805 8 1 0 -4.183782 0.518352 0.453364 9 1 0 -2.344653 2.168894 0.238426 10 6 0 0.234533 1.759377 -0.178019 11 6 0 0.822496 -1.207854 -0.538386 12 1 0 -1.384808 -2.682485 -0.200091 13 1 0 -3.701250 -1.912490 0.241670 14 1 0 0.941964 -1.324503 -1.636532 15 8 0 1.521475 1.315991 -0.613445 16 8 0 2.074278 -0.048188 1.504960 17 16 0 2.146987 -0.095989 0.041916 18 1 0 -0.012644 2.534270 -0.932707 19 1 0 0.978863 -2.212544 -0.101112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391631 0.000000 3 C 2.434878 1.408671 0.000000 4 C 2.811295 2.427832 1.402251 0.000000 5 C 2.418259 2.786145 2.427170 1.409765 0.000000 6 C 1.402192 2.416312 2.808480 2.435138 1.391583 7 H 4.120992 2.822270 2.159620 3.238516 4.419499 8 H 1.088339 2.156600 3.421847 3.899634 3.403569 9 H 2.150615 1.089834 2.164743 3.413585 3.875971 10 C 3.775044 2.476180 1.505450 2.569850 3.841329 11 C 4.299385 3.812756 2.533790 1.489242 2.488837 12 H 3.404731 3.875004 3.411905 2.164189 1.088864 13 H 2.161466 3.402171 3.897297 3.422206 2.155982 14 H 4.769605 4.301275 3.069632 2.134925 2.975751 15 O 4.902141 3.736411 2.470852 2.901494 4.309464 16 O 5.392075 4.571291 3.387920 3.207809 4.303995 17 S 5.325731 4.445837 3.063601 2.767103 4.041794 18 H 4.111722 2.771878 2.180153 3.340215 4.519135 19 H 4.801224 4.554332 3.402429 2.155798 2.640986 6 7 8 9 10 6 C 0.000000 7 H 4.773636 0.000000 8 H 2.161809 4.872915 0.000000 9 H 3.403428 2.769026 2.480501 0.000000 10 C 4.310601 1.111842 4.632526 2.644491 0.000000 11 C 3.778423 3.729292 5.387595 4.694326 3.046314 12 H 2.151079 5.317135 4.301932 4.964824 4.727884 13 H 1.088826 5.834870 2.487296 4.300937 5.398993 14 H 4.229781 4.362963 5.834129 5.149869 3.483969 15 O 5.132256 2.059191 5.858692 4.049700 1.429128 16 O 5.277828 2.935254 6.371039 5.103578 3.079671 17 S 5.159517 3.036990 6.373802 5.034197 2.673618 18 H 4.828304 1.815963 4.835651 2.635018 1.109553 19 H 4.013814 4.583433 5.866698 5.509813 4.041794 11 12 13 14 15 11 C 0.000000 12 H 2.676036 0.000000 13 H 4.644273 2.480715 0.000000 14 H 1.110768 3.053088 5.043095 0.000000 15 O 2.619924 4.960358 6.199287 2.890459 0.000000 16 O 2.662151 4.670331 6.199052 3.574925 2.579577 17 S 1.824081 4.384302 6.127108 2.403855 1.677632 18 H 3.854406 5.443721 5.895647 4.036927 1.984856 19 H 1.106824 2.411967 4.702232 1.774118 3.606587 16 17 18 19 16 O 0.000000 17 S 1.465629 0.000000 18 H 4.119048 3.540079 0.000000 19 H 2.909267 2.421730 4.920049 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.044390 0.527088 -0.285541 2 6 0 1.907932 1.319970 -0.157336 3 6 0 0.653488 0.742904 0.121446 4 6 0 0.551842 -0.647531 0.272000 5 6 0 1.707446 -1.443444 0.135841 6 6 0 2.941961 -0.863851 -0.140834 7 1 0 -0.716040 2.129515 -0.808963 8 1 0 4.009611 0.980873 -0.502130 9 1 0 1.987865 2.400274 -0.276896 10 6 0 -0.515594 1.688769 0.191916 11 6 0 -0.733888 -1.321613 0.604193 12 1 0 1.629954 -2.523894 0.246508 13 1 0 3.828566 -1.486761 -0.247871 14 1 0 -0.820418 -1.434233 1.705844 15 8 0 -1.732085 1.100131 0.656741 16 8 0 -2.150078 -0.354631 -1.432078 17 16 0 -2.192584 -0.387417 0.032568 18 1 0 -0.351812 2.499849 0.931126 19 1 0 -0.774532 -2.344714 0.183868 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1289676 0.7441543 0.6222573 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 343.4684941925 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007196 -0.003824 0.000905 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779238485709E-01 A.U. after 17 cycles NFock= 16 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 -0.000378543 -0.001244515 0.000039929 2 6 0.000993222 0.000122934 -0.000141194 3 6 -0.002100676 0.002278383 0.000748452 4 6 0.000352939 -0.000724460 -0.000415067 5 6 0.000674327 -0.000186908 -0.000209216 6 6 -0.000708761 0.000922203 0.000220302 7 1 0.000187569 0.000239292 -0.000154561 8 1 0.000083888 0.000148843 -0.000076017 9 1 -0.000129624 -0.000054487 0.000045563 10 6 0.000939109 -0.001782287 -0.000020670 11 6 0.000345912 -0.000445125 -0.000754907 12 1 -0.000177158 -0.000020273 0.000048715 13 1 0.000119042 -0.000090404 -0.000061406 14 1 0.000118173 -0.000146171 0.000543537 15 8 -0.001046155 0.003492455 -0.001093361 16 8 0.000339286 -0.000103284 -0.001438170 17 16 0.000787671 -0.002708405 0.002838100 18 1 -0.000396959 0.000316331 -0.000235709 19 1 -0.000003263 -0.000014122 0.000115680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003492455 RMS 0.000974817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003218378 RMS 0.000458894 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 20 22 23 DE= -1.06D-04 DEPred=-7.81D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 1.7485D+00 1.4259D+00 Trust test= 1.35D+00 RLast= 4.75D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00051 0.00574 0.01376 0.01519 0.01671 Eigenvalues --- 0.01991 0.02044 0.02085 0.02121 0.02124 Eigenvalues --- 0.02163 0.04008 0.04343 0.05732 0.06538 Eigenvalues --- 0.07235 0.10084 0.11256 0.11728 0.12238 Eigenvalues --- 0.14178 0.15997 0.16000 0.16027 0.16100 Eigenvalues --- 0.19032 0.19799 0.20849 0.21999 0.22663 Eigenvalues --- 0.23004 0.24665 0.29469 0.31000 0.31879 Eigenvalues --- 0.32109 0.33940 0.34839 0.34896 0.34934 Eigenvalues --- 0.34991 0.36602 0.39891 0.40376 0.43167 Eigenvalues --- 0.44202 0.45184 0.45843 0.46118 0.59114 Eigenvalues --- 0.97838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-3.43211354D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08035 0.18934 -0.26969 Iteration 1 RMS(Cart)= 0.01826225 RMS(Int)= 0.00040243 Iteration 2 RMS(Cart)= 0.00023809 RMS(Int)= 0.00035476 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62980 0.00062 -0.00053 0.00121 0.00076 2.63056 R2 2.64976 -0.00065 0.00027 -0.00158 -0.00114 2.64862 R3 2.05666 -0.00005 0.00003 -0.00009 -0.00006 2.05661 R4 2.66200 -0.00055 0.00066 -0.00170 -0.00114 2.66086 R5 2.05949 -0.00002 0.00001 -0.00010 -0.00009 2.05940 R6 2.64987 0.00150 -0.00050 0.00227 0.00147 2.65134 R7 2.84489 0.00013 0.00088 -0.00071 -0.00009 2.84480 R8 2.66407 -0.00002 0.00045 -0.00048 -0.00010 2.66397 R9 2.81426 0.00065 -0.00018 0.00087 0.00080 2.81506 R10 2.62971 0.00052 -0.00061 0.00105 0.00054 2.63025 R11 2.05766 -0.00002 -0.00001 -0.00008 -0.00009 2.05757 R12 2.05758 -0.00003 0.00000 -0.00001 -0.00001 2.05757 R13 2.10108 -0.00001 0.00017 -0.00008 0.00010 2.10117 R14 2.70066 -0.00021 0.00038 -0.00123 -0.00098 2.69968 R15 2.09675 0.00047 -0.00056 0.00158 0.00102 2.09777 R16 2.09905 -0.00051 0.00069 -0.00161 -0.00092 2.09813 R17 3.44701 0.00014 -0.00169 0.00023 -0.00125 3.44576 R18 2.09159 0.00006 0.00055 0.00040 0.00096 2.09255 R19 3.17027 0.00322 0.00317 0.00556 0.00885 3.17911 R20 2.76964 -0.00146 0.00080 -0.00159 -0.00079 2.76885 A1 2.08980 0.00013 -0.00018 0.00007 -0.00008 2.08972 A2 2.10021 -0.00024 0.00054 -0.00116 -0.00064 2.09957 A3 2.09316 0.00011 -0.00036 0.00110 0.00073 2.09389 A4 2.10838 0.00002 0.00027 0.00001 0.00004 2.10842 A5 2.08836 -0.00016 0.00029 -0.00085 -0.00044 2.08792 A6 2.08644 0.00014 -0.00056 0.00085 0.00041 2.08685 A7 2.08518 0.00001 -0.00014 0.00040 0.00051 2.08569 A8 2.03021 0.00079 -0.00122 0.00292 0.00271 2.03292 A9 2.16721 -0.00080 0.00129 -0.00313 -0.00317 2.16405 A10 2.08291 -0.00032 -0.00025 -0.00090 -0.00105 2.08187 A11 2.13572 0.00059 0.00281 0.00268 0.00457 2.14029 A12 2.06428 -0.00027 -0.00260 -0.00172 -0.00351 2.06077 A13 2.10744 0.00004 0.00036 0.00028 0.00044 2.10788 A14 2.08525 0.00017 -0.00050 0.00097 0.00057 2.08581 A15 2.09050 -0.00021 0.00014 -0.00125 -0.00101 2.08949 A16 2.09264 0.00013 -0.00007 0.00014 0.00013 2.09277 A17 2.09194 0.00009 -0.00032 0.00093 0.00058 2.09252 A18 2.09860 -0.00022 0.00038 -0.00107 -0.00071 2.09789 A19 1.92509 0.00013 -0.00156 0.00194 0.00064 1.92573 A20 2.00145 0.00076 -0.00196 0.00416 0.00055 2.00199 A21 1.95610 -0.00044 0.00122 -0.00317 -0.00146 1.95464 A22 1.87822 -0.00034 0.00242 -0.00215 0.00081 1.87904 A23 1.91407 -0.00006 0.00053 -0.00186 -0.00143 1.91264 A24 1.78242 -0.00008 -0.00042 0.00077 0.00085 1.78327 A25 1.91174 0.00013 -0.00214 0.00220 0.00025 1.91200 A26 1.97000 -0.00010 0.00550 0.00133 0.00604 1.97604 A27 1.94485 0.00005 -0.00189 -0.00149 -0.00317 1.94168 A28 1.87594 0.00006 -0.00037 -0.00008 -0.00036 1.87558 A29 1.85465 -0.00006 0.00006 -0.00086 -0.00091 1.85375 A30 1.90184 -0.00007 -0.00138 -0.00119 -0.00218 1.89967 A31 2.06901 -0.00045 -0.00490 -0.00021 -0.00623 2.06278 A32 1.68909 -0.00018 0.00399 0.00088 0.00390 1.69299 A33 1.87699 0.00029 -0.00024 0.00036 0.00005 1.87704 A34 1.92198 0.00005 -0.00505 0.00165 -0.00314 1.91885 D1 0.00408 0.00002 -0.00062 0.00057 -0.00003 0.00406 D2 -3.13424 -0.00005 -0.00067 -0.00054 -0.00117 -3.13541 D3 3.14038 0.00007 -0.00051 0.00189 0.00137 -3.14143 D4 0.00206 0.00000 -0.00057 0.00078 0.00023 0.00230 D5 -0.00505 0.00003 -0.00061 0.00007 -0.00055 -0.00560 D6 3.13389 0.00002 -0.00032 0.00035 0.00002 3.13391 D7 -3.14137 -0.00002 -0.00072 -0.00123 -0.00195 3.13987 D8 -0.00243 -0.00003 -0.00043 -0.00095 -0.00138 -0.00381 D9 0.00077 -0.00008 0.00163 -0.00067 0.00097 0.00174 D10 -3.10591 -0.00016 0.00575 -0.00629 -0.00046 -3.10637 D11 3.13909 -0.00001 0.00169 0.00043 0.00211 3.14120 D12 0.03241 -0.00009 0.00581 -0.00519 0.00068 0.03309 D13 -0.00460 0.00009 -0.00140 0.00013 -0.00131 -0.00591 D14 3.11152 0.00018 -0.00401 0.00319 -0.00082 3.11070 D15 3.09917 0.00021 -0.00589 0.00636 0.00036 3.09953 D16 -0.06789 0.00031 -0.00850 0.00942 0.00085 -0.06705 D17 1.16242 0.00000 0.02986 -0.00156 0.02851 1.19094 D18 -2.99725 0.00020 0.03043 0.00010 0.03047 -2.96678 D19 -0.97557 0.00029 0.02944 0.00166 0.03091 -0.94466 D20 -1.94244 -0.00011 0.03422 -0.00756 0.02693 -1.91551 D21 0.18107 0.00009 0.03478 -0.00591 0.02889 0.20996 D22 2.20275 0.00018 0.03379 -0.00435 0.02933 2.23208 D23 0.00365 -0.00003 0.00019 0.00051 0.00074 0.00439 D24 -3.13534 0.00001 0.00035 0.00051 0.00089 -3.13446 D25 -3.11351 -0.00014 0.00268 -0.00249 0.00016 -3.11335 D26 0.03068 -0.00010 0.00284 -0.00250 0.00031 0.03099 D27 -1.61309 -0.00002 -0.01980 -0.01031 -0.03012 -1.64321 D28 0.47631 0.00008 -0.01816 -0.00804 -0.02646 0.44985 D29 2.62298 -0.00006 -0.01731 -0.00974 -0.02726 2.59573 D30 1.50329 0.00007 -0.02238 -0.00727 -0.02960 1.47368 D31 -2.69050 0.00017 -0.02074 -0.00500 -0.02594 -2.71644 D32 -0.54383 0.00003 -0.01989 -0.00670 -0.02674 -0.57057 D33 0.00119 -0.00002 0.00083 -0.00062 0.00019 0.00139 D34 -3.13774 -0.00002 0.00053 -0.00090 -0.00038 -3.13812 D35 3.14018 -0.00007 0.00066 -0.00061 0.00005 3.14023 D36 0.00125 -0.00006 0.00037 -0.00089 -0.00052 0.00072 D37 -0.79174 -0.00003 -0.02959 0.00399 -0.02520 -0.81694 D38 1.35715 0.00040 -0.03108 0.00770 -0.02338 1.33377 D39 -2.91142 0.00015 -0.02974 0.00514 -0.02428 -2.93570 D40 -0.85382 0.00003 0.01840 0.00553 0.02401 -0.82980 D41 1.12948 0.00009 0.01447 0.00777 0.02218 1.15166 D42 1.25609 0.00017 0.01884 0.00905 0.02784 1.28393 D43 -3.04380 0.00023 0.01491 0.01128 0.02601 -3.01779 D44 -3.02424 0.00010 0.01800 0.00740 0.02549 -2.99874 D45 -1.04094 0.00015 0.01407 0.00964 0.02366 -1.01728 D46 1.06291 0.00005 0.00483 -0.00447 -0.00029 1.06262 D47 -0.88348 -0.00020 0.00463 -0.00570 -0.00121 -0.88468 Item Value Threshold Converged? Maximum Force 0.003218 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.070463 0.001800 NO RMS Displacement 0.018240 0.001200 NO Predicted change in Energy=-3.783887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.171360 0.181878 0.251606 2 6 0 -2.136313 1.105473 0.135849 3 6 0 -0.815534 0.681736 -0.106319 4 6 0 -0.541985 -0.688411 -0.234226 5 6 0 -1.595889 -1.616438 -0.110383 6 6 0 -2.897826 -1.187454 0.130915 7 1 0 0.379377 2.214423 0.836562 8 1 0 -4.189239 0.518545 0.438674 9 1 0 -2.349948 2.169435 0.235748 10 6 0 0.234391 1.758852 -0.167300 11 6 0 0.821485 -1.211213 -0.528737 12 1 0 -1.386640 -2.680997 -0.202333 13 1 0 -3.704249 -1.912542 0.228155 14 1 0 0.935109 -1.356735 -1.623562 15 8 0 1.512054 1.321572 -0.633444 16 8 0 2.111565 -0.033515 1.479084 17 16 0 2.153778 -0.091607 0.015631 18 1 0 -0.024254 2.550422 -0.901345 19 1 0 0.978604 -2.205244 -0.066787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392030 0.000000 3 C 2.434725 1.408068 0.000000 4 C 2.811948 2.428345 1.403030 0.000000 5 C 2.418075 2.785945 2.427051 1.409711 0.000000 6 C 1.401591 2.416079 2.808218 2.435643 1.391867 7 H 4.132934 2.837158 2.160085 3.228303 4.412922 8 H 1.088309 2.156546 3.421335 3.900257 3.403687 9 H 2.150663 1.089787 2.164413 3.414219 3.875726 10 C 3.776436 2.477709 1.505404 2.568333 3.840019 11 C 4.300285 3.815400 2.538016 1.489667 2.486549 12 H 3.404019 3.874756 3.412236 2.164454 1.088819 13 H 2.161276 3.402257 3.897028 3.422310 2.155799 14 H 4.769348 4.311801 3.085797 2.135116 2.960255 15 O 4.900672 3.734848 2.470813 2.901462 4.308689 16 O 5.427928 4.598483 3.404849 3.225778 4.333274 17 S 5.337375 4.455596 3.070789 2.772317 4.049814 18 H 4.104092 2.761240 2.179490 3.347108 4.523094 19 H 4.798117 4.550233 3.399286 2.154300 2.641327 6 7 8 9 10 6 C 0.000000 7 H 4.776061 0.000000 8 H 2.161688 4.889434 0.000000 9 H 3.402920 2.795034 2.479840 0.000000 10 C 4.310503 1.111893 4.634012 2.647609 0.000000 11 C 3.777431 3.714092 5.388442 4.698000 3.049033 12 H 2.150676 5.306907 4.301456 4.964531 4.726651 13 H 1.088819 5.837636 2.487915 4.300782 5.398926 14 H 4.218796 4.371981 5.833390 5.165511 3.509784 15 O 5.130935 2.059383 5.856537 4.048385 1.428610 16 O 5.314427 2.909732 6.409942 5.128740 3.073588 17 S 5.170384 3.023277 6.386323 5.044236 2.672398 18 H 4.826458 1.815525 4.824031 2.616674 1.110091 19 H 4.012692 4.550667 5.863542 5.505325 4.034602 11 12 13 14 15 11 C 0.000000 12 H 2.672569 0.000000 13 H 4.641877 2.479345 0.000000 14 H 1.110283 3.027224 5.026074 0.000000 15 O 2.627327 4.960730 6.197714 2.913164 0.000000 16 O 2.661320 4.698273 6.238530 3.572306 2.580397 17 S 1.823419 4.391698 6.138196 2.402635 1.682315 18 H 3.873500 5.450914 5.893741 4.087523 1.985468 19 H 1.107331 2.416422 4.701253 1.773530 3.611662 16 17 18 19 16 O 0.000000 17 S 1.465214 0.000000 18 H 4.111556 3.544712 0.000000 19 H 2.896502 2.419770 4.931386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.051791 0.526949 -0.277475 2 6 0 1.914139 1.319806 -0.155517 3 6 0 0.658127 0.742382 0.112198 4 6 0 0.554648 -0.649050 0.259509 5 6 0 1.711437 -1.444127 0.129217 6 6 0 2.948124 -0.863765 -0.137388 7 1 0 -0.727301 2.106828 -0.828463 8 1 0 4.018524 0.981977 -0.484343 9 1 0 1.995691 2.400437 -0.270503 10 6 0 -0.513701 1.685112 0.177935 11 6 0 -0.730967 -1.329299 0.581325 12 1 0 1.634196 -2.524921 0.236193 13 1 0 3.835054 -1.487043 -0.239397 14 1 0 -0.810336 -1.473424 1.679349 15 8 0 -1.722053 1.102346 0.669050 16 8 0 -2.183121 -0.342416 -1.418659 17 16 0 -2.196912 -0.386374 0.045831 18 1 0 -0.342437 2.511550 0.899024 19 1 0 -0.772994 -2.340898 0.132901 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1375562 0.7409955 0.6191602 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 343.3089497041 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001443 -0.001256 0.000468 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779758674606E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342173 -0.000908035 0.000004419 2 6 0.000865433 0.000127687 -0.000138244 3 6 -0.001239505 0.001383656 0.000434915 4 6 0.000088775 -0.000526924 -0.000223294 5 6 0.000618063 -0.000095743 -0.000178548 6 6 -0.000639246 0.000665347 0.000173286 7 1 0.000048282 0.000222504 -0.000079310 8 1 0.000059718 0.000122990 -0.000017370 9 1 -0.000097632 -0.000020979 0.000086191 10 6 0.000721760 -0.001120684 -0.000037911 11 6 0.000236937 -0.000201933 -0.000471125 12 1 -0.000134814 -0.000041174 0.000011844 13 1 0.000081765 -0.000080291 -0.000046389 14 1 0.000074498 -0.000077387 0.000285149 15 8 -0.000819305 0.001785483 -0.000572706 16 8 0.000195452 -0.000073821 -0.001057471 17 16 0.000442168 -0.001343460 0.001849504 18 1 -0.000184740 0.000183824 -0.000133746 19 1 0.000024565 -0.000001060 0.000110806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849504 RMS 0.000595223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652776 RMS 0.000268014 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 20 22 23 24 DE= -5.20D-05 DEPred=-3.78D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.3980D+00 3.7378D-01 Trust test= 1.37D+00 RLast= 1.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00056 0.00563 0.01426 0.01550 0.01725 Eigenvalues --- 0.01991 0.02050 0.02087 0.02122 0.02124 Eigenvalues --- 0.02165 0.04321 0.04397 0.05703 0.06553 Eigenvalues --- 0.07101 0.10131 0.11300 0.11392 0.12242 Eigenvalues --- 0.14087 0.15657 0.16001 0.16004 0.16029 Eigenvalues --- 0.19249 0.19794 0.20724 0.21997 0.22028 Eigenvalues --- 0.22707 0.24521 0.29654 0.30372 0.31251 Eigenvalues --- 0.32071 0.32123 0.34820 0.34840 0.34900 Eigenvalues --- 0.34936 0.35374 0.37254 0.40332 0.41410 Eigenvalues --- 0.44073 0.44888 0.45817 0.46897 0.57813 Eigenvalues --- 0.96732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.53777184D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36048 -1.42243 -0.11484 0.17679 Iteration 1 RMS(Cart)= 0.01635849 RMS(Int)= 0.00024383 Iteration 2 RMS(Cart)= 0.00018398 RMS(Int)= 0.00019191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63056 0.00052 0.00139 0.00072 0.00207 2.63263 R2 2.64862 -0.00044 -0.00173 -0.00041 -0.00224 2.64639 R3 2.05661 -0.00002 -0.00010 0.00005 -0.00004 2.05656 R4 2.66086 -0.00045 -0.00199 -0.00063 -0.00257 2.65830 R5 2.05940 0.00001 -0.00013 0.00012 -0.00001 2.05939 R6 2.65134 0.00089 0.00234 0.00033 0.00283 2.65417 R7 2.84480 0.00003 -0.00070 0.00012 -0.00041 2.84440 R8 2.66397 -0.00003 -0.00046 -0.00032 -0.00074 2.66323 R9 2.81506 0.00042 0.00119 0.00004 0.00113 2.81619 R10 2.63025 0.00050 0.00114 0.00085 0.00193 2.63218 R11 2.05757 0.00001 -0.00012 0.00010 -0.00002 2.05755 R12 2.05757 -0.00001 -0.00002 0.00005 0.00003 2.05760 R13 2.10117 0.00003 0.00001 0.00031 0.00032 2.10150 R14 2.69968 -0.00032 -0.00157 -0.00078 -0.00224 2.69744 R15 2.09777 0.00026 0.00176 -0.00011 0.00165 2.09942 R16 2.09813 -0.00026 -0.00171 0.00038 -0.00134 2.09679 R17 3.44576 0.00007 -0.00056 -0.00011 -0.00082 3.44494 R18 2.09255 0.00005 0.00092 0.00026 0.00117 2.09373 R19 3.17911 0.00165 0.00985 0.00070 0.01050 3.18962 R20 2.76885 -0.00106 -0.00161 -0.00053 -0.00214 2.76671 A1 2.08972 0.00006 0.00001 -0.00012 -0.00012 2.08960 A2 2.09957 -0.00017 -0.00123 -0.00041 -0.00163 2.09794 A3 2.09389 0.00011 0.00123 0.00052 0.00176 2.09564 A4 2.10842 0.00004 -0.00013 0.00028 0.00029 2.10870 A5 2.08792 -0.00013 -0.00080 -0.00048 -0.00134 2.08657 A6 2.08685 0.00010 0.00093 0.00019 0.00106 2.08791 A7 2.08569 0.00002 0.00078 -0.00009 0.00053 2.08622 A8 2.03292 0.00041 0.00449 -0.00038 0.00356 2.03648 A9 2.16405 -0.00042 -0.00514 0.00043 -0.00398 2.16007 A10 2.08187 -0.00017 -0.00125 0.00001 -0.00126 2.08061 A11 2.14029 0.00024 0.00428 -0.00012 0.00460 2.14489 A12 2.06077 -0.00006 -0.00300 0.00010 -0.00329 2.05748 A13 2.10788 0.00002 0.00036 0.00012 0.00057 2.10845 A14 2.08581 0.00014 0.00111 0.00037 0.00143 2.08725 A15 2.08949 -0.00015 -0.00147 -0.00049 -0.00200 2.08748 A16 2.09277 0.00004 0.00022 -0.00018 0.00001 2.09278 A17 2.09252 0.00010 0.00101 0.00049 0.00152 2.09404 A18 2.09789 -0.00014 -0.00123 -0.00031 -0.00152 2.09636 A19 1.92573 0.00011 0.00192 0.00046 0.00223 1.92797 A20 2.00199 0.00041 0.00213 -0.00108 0.00201 2.00401 A21 1.95464 -0.00025 -0.00283 -0.00006 -0.00319 1.95145 A22 1.87904 -0.00015 -0.00059 0.00228 0.00138 1.88042 A23 1.91264 -0.00007 -0.00231 -0.00084 -0.00310 1.90954 A24 1.78327 -0.00007 0.00146 -0.00079 0.00038 1.78365 A25 1.91200 0.00008 0.00180 -0.00025 0.00147 1.91347 A26 1.97604 -0.00004 0.00445 0.00102 0.00574 1.98178 A27 1.94168 0.00003 -0.00302 -0.00056 -0.00364 1.93804 A28 1.87558 0.00002 -0.00023 0.00001 -0.00026 1.87533 A29 1.85375 -0.00002 -0.00127 0.00056 -0.00067 1.85308 A30 1.89967 -0.00007 -0.00202 -0.00079 -0.00295 1.89672 A31 2.06278 -0.00018 -0.00501 -0.00064 -0.00494 2.05784 A32 1.69299 -0.00014 0.00264 -0.00002 0.00306 1.69605 A33 1.87704 0.00022 0.00024 0.00042 0.00068 1.87772 A34 1.91885 0.00004 -0.00086 -0.00055 -0.00152 1.91733 D1 0.00406 0.00001 0.00039 -0.00071 -0.00034 0.00372 D2 -3.13541 -0.00001 -0.00114 0.00131 0.00014 -3.13527 D3 -3.14143 0.00003 0.00222 -0.00138 0.00084 -3.14059 D4 0.00230 0.00001 0.00070 0.00063 0.00132 0.00361 D5 -0.00560 0.00003 -0.00032 0.00187 0.00155 -0.00406 D6 3.13391 0.00002 0.00025 0.00082 0.00109 3.13500 D7 3.13987 0.00001 -0.00215 0.00254 0.00038 3.14025 D8 -0.00381 0.00000 -0.00157 0.00149 -0.00008 -0.00388 D9 0.00174 -0.00006 0.00018 -0.00206 -0.00187 -0.00014 D10 -3.10637 -0.00011 -0.00457 -0.00100 -0.00563 -3.11200 D11 3.14120 -0.00004 0.00170 -0.00407 -0.00236 3.13884 D12 0.03309 -0.00009 -0.00305 -0.00301 -0.00611 0.02698 D13 -0.00591 0.00007 -0.00080 0.00363 0.00285 -0.00306 D14 3.11070 0.00012 0.00166 0.00370 0.00539 3.11608 D15 3.09953 0.00014 0.00454 0.00247 0.00705 3.10658 D16 -0.06705 0.00019 0.00699 0.00254 0.00958 -0.05746 D17 1.19094 -0.00007 0.01806 -0.00097 0.01697 1.20790 D18 -2.96678 0.00011 0.02031 0.00161 0.02198 -2.94480 D19 -0.94466 0.00012 0.02163 -0.00017 0.02156 -0.92310 D20 -1.91551 -0.00013 0.01293 0.00016 0.01293 -1.90257 D21 0.20996 0.00004 0.01518 0.00274 0.01795 0.22791 D22 2.23208 0.00006 0.01650 0.00096 0.01753 2.24961 D23 0.00439 -0.00004 0.00086 -0.00251 -0.00167 0.00272 D24 -3.13446 -0.00001 0.00095 -0.00194 -0.00101 -3.13547 D25 -3.11335 -0.00008 -0.00163 -0.00258 -0.00419 -3.11754 D26 0.03099 -0.00006 -0.00154 -0.00201 -0.00353 0.02746 D27 -1.64321 -0.00002 -0.02728 -0.00574 -0.03302 -1.67623 D28 0.44985 0.00004 -0.02342 -0.00523 -0.02852 0.42133 D29 2.59573 -0.00006 -0.02508 -0.00593 -0.03094 2.56479 D30 1.47368 0.00003 -0.02481 -0.00567 -0.03050 1.44319 D31 -2.71644 0.00008 -0.02095 -0.00515 -0.02599 -2.74243 D32 -0.57057 -0.00002 -0.02262 -0.00586 -0.02841 -0.59898 D33 0.00139 -0.00002 -0.00030 -0.00025 -0.00054 0.00085 D34 -3.13812 -0.00001 -0.00089 0.00079 -0.00009 -3.13821 D35 3.14023 -0.00004 -0.00039 -0.00082 -0.00120 3.13903 D36 0.00072 -0.00003 -0.00097 0.00023 -0.00074 -0.00002 D37 -0.81694 -0.00009 -0.01362 -0.00450 -0.01837 -0.83531 D38 1.33377 0.00021 -0.01014 -0.00290 -0.01304 1.32073 D39 -2.93570 0.00004 -0.01229 -0.00332 -0.01580 -2.95150 D40 -0.82980 0.00001 0.02002 0.00317 0.02314 -0.80667 D41 1.15166 0.00005 0.02020 0.00268 0.02289 1.17456 D42 1.28393 0.00010 0.02491 0.00350 0.02843 1.31236 D43 -3.01779 0.00014 0.02509 0.00302 0.02819 -2.98960 D44 -2.99874 0.00005 0.02230 0.00377 0.02604 -2.97271 D45 -1.01728 0.00009 0.02248 0.00328 0.02580 -0.99148 D46 1.06262 0.00010 -0.00393 0.00171 -0.00194 1.06068 D47 -0.88468 -0.00009 -0.00506 0.00141 -0.00360 -0.88828 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.069537 0.001800 NO RMS Displacement 0.016347 0.001200 NO Predicted change in Energy=-2.495900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175177 0.181313 0.247112 2 6 0 -2.138759 1.105969 0.139202 3 6 0 -0.818414 0.683929 -0.100386 4 6 0 -0.542941 -0.687008 -0.232082 5 6 0 -1.597750 -1.614590 -0.117415 6 6 0 -2.901642 -1.186259 0.120362 7 1 0 0.393095 2.203940 0.845414 8 1 0 -4.193150 0.519009 0.431660 9 1 0 -2.353863 2.169136 0.244213 10 6 0 0.234092 1.758247 -0.160946 11 6 0 0.821198 -1.214598 -0.517840 12 1 0 -1.390269 -2.679190 -0.212739 13 1 0 -3.707541 -1.912916 0.210112 14 1 0 0.932482 -1.389570 -1.607867 15 8 0 1.503397 1.326630 -0.650957 16 8 0 2.145841 -0.020720 1.456875 17 16 0 2.159820 -0.088121 -0.005585 18 1 0 -0.035345 2.559901 -0.881358 19 1 0 0.978051 -2.196921 -0.029989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.434690 1.406710 0.000000 4 C 2.812877 2.428838 1.404527 0.000000 5 C 2.417938 2.785675 2.427107 1.409319 0.000000 6 C 1.400407 2.415917 2.808233 2.436583 1.392889 7 H 4.145064 2.848606 2.161649 3.224088 4.412673 8 H 1.088286 2.156520 3.420398 3.901161 3.404384 9 H 2.150815 1.089780 2.163837 3.415238 3.875444 10 C 3.778406 2.479108 1.505189 2.566732 3.838434 11 C 4.301713 3.818125 2.543029 1.490263 2.484279 12 H 3.402916 3.874472 3.413241 2.164978 1.088810 13 H 2.161151 3.402907 3.897059 3.422438 2.155804 14 H 4.772996 4.325793 3.104438 2.136177 2.945192 15 O 4.899728 3.733408 2.471234 2.901326 4.307268 16 O 5.460548 4.622065 3.421754 3.244389 4.362716 17 S 5.347771 4.463697 3.078137 2.777568 4.057333 18 H 4.097521 2.753146 2.177702 3.349871 4.522289 19 H 4.793964 4.544471 3.395812 2.152695 2.642254 6 7 8 9 10 6 C 0.000000 7 H 4.782723 0.000000 8 H 2.161675 4.903451 0.000000 9 H 3.402069 2.812193 2.478111 0.000000 10 C 4.310693 1.112064 4.635447 2.651508 0.000000 11 C 3.777253 3.705150 5.389864 4.702275 3.051209 12 H 2.150360 5.305189 4.301148 4.964230 4.725683 13 H 1.088834 5.845283 2.489811 4.300785 5.399221 14 H 4.210537 4.384386 5.837333 5.186005 3.534131 15 O 5.129708 2.059507 5.854482 4.048407 1.427424 16 O 5.349937 2.897433 6.444004 5.149112 3.071947 17 S 5.180749 3.016465 6.396876 5.052815 2.672385 18 H 4.822117 1.814390 4.814209 2.606748 1.110963 19 H 4.011990 4.525051 5.859242 5.499026 4.026659 11 12 13 14 15 11 C 0.000000 12 H 2.669963 0.000000 13 H 4.639724 2.477040 0.000000 14 H 1.109575 3.000779 5.010864 0.000000 15 O 2.634569 4.961041 6.195964 2.935875 0.000000 16 O 2.660738 4.728546 6.276695 3.569122 2.582836 17 S 1.822983 4.399964 6.148360 2.401549 1.687873 18 H 3.887500 5.452609 5.889179 4.130718 1.985389 19 H 1.107953 2.423823 4.700328 1.773017 3.616213 16 17 18 19 16 O 0.000000 17 S 1.464079 0.000000 18 H 4.109077 3.549331 0.000000 19 H 2.882768 2.417480 4.937526 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058351 0.526206 -0.273211 2 6 0 1.918862 1.319336 -0.157846 3 6 0 0.662716 0.742555 0.103404 4 6 0 0.557390 -0.650390 0.249374 5 6 0 1.715399 -1.444257 0.127019 6 6 0 2.954475 -0.863210 -0.132239 7 1 0 -0.736473 2.095643 -0.836889 8 1 0 4.025336 0.983115 -0.474553 9 1 0 2.001969 2.399722 -0.273946 10 6 0 -0.511516 1.681848 0.170511 11 6 0 -0.728814 -1.336819 0.558205 12 1 0 1.639907 -2.525231 0.233337 13 1 0 3.841374 -1.487592 -0.227726 14 1 0 -0.803895 -1.513899 1.650983 15 8 0 -1.712594 1.104067 0.681510 16 8 0 -2.214057 -0.330684 -1.406807 17 16 0 -2.200784 -0.385746 0.056176 18 1 0 -0.332041 2.516888 0.880958 19 1 0 -0.771606 -2.335385 0.080089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1443130 0.7379098 0.6163005 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 343.1345315686 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001501 -0.001153 0.000422 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780050133902E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106255 -0.000226138 -0.000043635 2 6 0.000254923 0.000054598 0.000017952 3 6 0.000043941 -0.000063333 0.000028590 4 6 -0.000243280 -0.000212386 -0.000041811 5 6 0.000277930 0.000110233 -0.000044547 6 6 -0.000181269 0.000172585 0.000085572 7 1 -0.000054104 0.000022682 -0.000045037 8 1 0.000024856 0.000040733 0.000018935 9 1 -0.000048971 0.000014866 0.000031202 10 6 0.000206556 -0.000000555 0.000023721 11 6 0.000053847 0.000099176 -0.000002147 12 1 -0.000039119 -0.000011881 -0.000028545 13 1 0.000034533 -0.000021654 -0.000044586 14 1 -0.000004421 -0.000000048 -0.000022078 15 8 -0.000162082 -0.000305311 0.000081690 16 8 0.000014440 0.000013999 -0.000195581 17 16 -0.000107038 0.000250540 0.000154307 18 1 0.000026084 0.000048328 -0.000023176 19 1 0.000009431 0.000013565 0.000049174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305311 RMS 0.000114721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283010 RMS 0.000060084 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 23 24 25 DE= -2.91D-05 DEPred=-2.50D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 2.3980D+00 3.3872D-01 Trust test= 1.17D+00 RLast= 1.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00071 0.00599 0.01387 0.01500 0.01655 Eigenvalues --- 0.01991 0.02039 0.02084 0.02123 0.02124 Eigenvalues --- 0.02165 0.04310 0.04556 0.05666 0.06539 Eigenvalues --- 0.07041 0.10172 0.11343 0.11529 0.12253 Eigenvalues --- 0.14040 0.15364 0.16001 0.16002 0.16030 Eigenvalues --- 0.19276 0.19857 0.20680 0.21999 0.22405 Eigenvalues --- 0.22844 0.24632 0.29633 0.30548 0.31291 Eigenvalues --- 0.32150 0.32171 0.34828 0.34860 0.34898 Eigenvalues --- 0.34939 0.35540 0.37308 0.40474 0.41496 Eigenvalues --- 0.44193 0.45146 0.45792 0.46987 0.58109 Eigenvalues --- 0.95878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.50263464D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38114 -0.85562 0.52738 -0.05351 0.00061 Iteration 1 RMS(Cart)= 0.00381137 RMS(Int)= 0.00003031 Iteration 2 RMS(Cart)= 0.00000903 RMS(Int)= 0.00002941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 0.00012 0.00037 0.00009 0.00047 2.63309 R2 2.64639 -0.00012 -0.00025 -0.00028 -0.00052 2.64586 R3 2.05656 -0.00001 0.00001 -0.00005 -0.00004 2.05652 R4 2.65830 -0.00009 -0.00038 -0.00006 -0.00044 2.65785 R5 2.05939 0.00003 0.00003 0.00005 0.00009 2.05947 R6 2.65417 -0.00002 0.00031 -0.00009 0.00019 2.65436 R7 2.84440 0.00000 -0.00008 0.00020 0.00008 2.84448 R8 2.66323 -0.00017 -0.00011 -0.00052 -0.00063 2.66260 R9 2.81619 -0.00001 0.00017 0.00005 0.00024 2.81643 R10 2.63218 0.00013 0.00043 0.00003 0.00047 2.63264 R11 2.05755 0.00001 0.00004 -0.00004 0.00000 2.05756 R12 2.05760 -0.00001 0.00002 -0.00009 -0.00007 2.05753 R13 2.10150 -0.00004 0.00011 -0.00024 -0.00013 2.10136 R14 2.69744 -0.00020 -0.00045 -0.00031 -0.00079 2.69666 R15 2.09942 0.00004 0.00009 0.00026 0.00035 2.09976 R16 2.09679 0.00002 0.00000 -0.00009 -0.00009 2.09670 R17 3.44494 -0.00003 0.00005 -0.00020 -0.00011 3.44483 R18 2.09373 0.00001 0.00012 -0.00001 0.00011 2.09384 R19 3.18962 -0.00028 0.00043 -0.00007 0.00037 3.18999 R20 2.76671 -0.00019 -0.00033 -0.00003 -0.00035 2.76635 A1 2.08960 -0.00002 -0.00003 -0.00007 -0.00010 2.08950 A2 2.09794 -0.00004 -0.00026 -0.00019 -0.00045 2.09749 A3 2.09564 0.00006 0.00029 0.00026 0.00055 2.09619 A4 2.10870 0.00001 0.00010 -0.00005 0.00003 2.10873 A5 2.08657 -0.00005 -0.00025 -0.00027 -0.00050 2.08607 A6 2.08791 0.00005 0.00015 0.00032 0.00048 2.08838 A7 2.08622 0.00000 0.00003 0.00001 0.00006 2.08628 A8 2.03648 -0.00006 0.00005 0.00000 0.00013 2.03662 A9 2.16007 0.00007 -0.00008 0.00003 -0.00015 2.15991 A10 2.08061 0.00003 -0.00008 0.00002 -0.00007 2.08054 A11 2.14489 -0.00013 0.00010 -0.00002 0.00004 2.14492 A12 2.05748 0.00010 -0.00001 0.00001 0.00004 2.05753 A13 2.10845 0.00001 0.00006 0.00007 0.00012 2.10857 A14 2.08725 0.00003 0.00023 0.00013 0.00036 2.08761 A15 2.08748 -0.00004 -0.00029 -0.00020 -0.00048 2.08700 A16 2.09278 -0.00002 -0.00006 0.00002 -0.00003 2.09275 A17 2.09404 0.00006 0.00026 0.00024 0.00050 2.09454 A18 2.09636 -0.00004 -0.00020 -0.00026 -0.00047 2.09589 A19 1.92797 0.00003 0.00039 -0.00025 0.00017 1.92813 A20 2.00401 -0.00006 -0.00011 -0.00085 -0.00112 2.00288 A21 1.95145 0.00002 -0.00027 0.00051 0.00029 1.95174 A22 1.88042 0.00004 0.00075 0.00039 0.00119 1.88161 A23 1.90954 -0.00003 -0.00042 -0.00021 -0.00064 1.90890 A24 1.78365 0.00001 -0.00039 0.00046 0.00012 1.78376 A25 1.91347 0.00000 0.00017 -0.00018 0.00000 1.91346 A26 1.98178 0.00003 0.00025 0.00075 0.00100 1.98278 A27 1.93804 -0.00002 -0.00021 -0.00042 -0.00063 1.93741 A28 1.87533 -0.00002 -0.00005 -0.00006 -0.00010 1.87522 A29 1.85308 0.00002 0.00015 0.00002 0.00017 1.85325 A30 1.89672 -0.00001 -0.00032 -0.00015 -0.00046 1.89625 A31 2.05784 0.00006 -0.00033 -0.00092 -0.00138 2.05646 A32 1.69605 -0.00001 -0.00038 -0.00024 -0.00067 1.69538 A33 1.87772 0.00007 0.00016 0.00045 0.00060 1.87832 A34 1.91733 -0.00001 0.00035 -0.00079 -0.00043 1.91690 D1 0.00372 0.00001 -0.00021 0.00055 0.00034 0.00406 D2 -3.13527 0.00000 0.00054 -0.00106 -0.00052 -3.13578 D3 -3.14059 0.00000 -0.00042 0.00095 0.00054 -3.14005 D4 0.00361 0.00000 0.00033 -0.00066 -0.00032 0.00329 D5 -0.00406 0.00001 0.00071 0.00011 0.00082 -0.00324 D6 3.13500 0.00002 0.00028 0.00121 0.00148 3.13648 D7 3.14025 0.00001 0.00092 -0.00030 0.00063 3.14087 D8 -0.00388 0.00002 0.00049 0.00080 0.00129 -0.00260 D9 -0.00014 -0.00002 -0.00083 -0.00108 -0.00191 -0.00205 D10 -3.11200 -0.00003 -0.00092 -0.00232 -0.00323 -3.11522 D11 3.13884 -0.00002 -0.00158 0.00053 -0.00105 3.13779 D12 0.02698 -0.00003 -0.00167 -0.00071 -0.00236 0.02462 D13 -0.00306 0.00002 0.00135 0.00094 0.00229 -0.00077 D14 3.11608 0.00003 0.00164 0.00130 0.00293 3.11902 D15 3.10658 0.00003 0.00144 0.00227 0.00371 3.11029 D16 -0.05746 0.00004 0.00173 0.00263 0.00435 -0.05311 D17 1.20790 -0.00004 -0.00052 0.00373 0.00323 1.21113 D18 -2.94480 -0.00001 0.00070 0.00343 0.00412 -2.94068 D19 -0.92310 -0.00003 -0.00007 0.00382 0.00373 -0.91938 D20 -1.90257 -0.00005 -0.00060 0.00243 0.00185 -1.90072 D21 0.22791 -0.00002 0.00062 0.00213 0.00274 0.23065 D22 2.24961 -0.00004 -0.00016 0.00252 0.00234 2.25195 D23 0.00272 -0.00001 -0.00086 -0.00030 -0.00116 0.00156 D24 -3.13547 -0.00003 -0.00066 -0.00120 -0.00186 -3.13733 D25 -3.11754 -0.00001 -0.00113 -0.00064 -0.00177 -3.11931 D26 0.02746 -0.00003 -0.00093 -0.00154 -0.00247 0.02498 D27 -1.67623 -0.00002 -0.00237 -0.00484 -0.00721 -1.68344 D28 0.42133 -0.00003 -0.00213 -0.00454 -0.00668 0.41466 D29 2.56479 -0.00004 -0.00253 -0.00450 -0.00704 2.55775 D30 1.44319 -0.00002 -0.00208 -0.00449 -0.00657 1.43661 D31 -2.74243 -0.00003 -0.00184 -0.00419 -0.00604 -2.74848 D32 -0.59898 -0.00004 -0.00225 -0.00415 -0.00640 -0.60538 D33 0.00085 -0.00001 -0.00017 -0.00023 -0.00041 0.00044 D34 -3.13821 -0.00002 0.00026 -0.00133 -0.00107 -3.13928 D35 3.13903 0.00001 -0.00037 0.00067 0.00030 3.13933 D36 -0.00002 0.00000 0.00007 -0.00043 -0.00036 -0.00038 D37 -0.83531 -0.00007 -0.00224 -0.00431 -0.00651 -0.84182 D38 1.32073 -0.00004 -0.00123 -0.00492 -0.00616 1.31457 D39 -2.95150 -0.00006 -0.00158 -0.00480 -0.00635 -2.95785 D40 -0.80667 -0.00002 0.00074 0.00217 0.00292 -0.80375 D41 1.17456 -0.00001 0.00102 0.00134 0.00236 1.17691 D42 1.31236 -0.00001 0.00110 0.00238 0.00347 1.31584 D43 -2.98960 -0.00001 0.00137 0.00155 0.00291 -2.98669 D44 -2.97271 -0.00001 0.00109 0.00230 0.00339 -2.96932 D45 -0.99148 0.00000 0.00136 0.00147 0.00282 -0.98866 D46 1.06068 0.00008 0.00148 0.00211 0.00355 1.06423 D47 -0.88828 0.00001 0.00138 0.00194 0.00330 -0.88498 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.015797 0.001800 NO RMS Displacement 0.003811 0.001200 NO Predicted change in Energy=-1.203922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175479 0.181204 0.247348 2 6 0 -2.138323 1.105677 0.141794 3 6 0 -0.818420 0.683565 -0.098725 4 6 0 -0.543243 -0.687427 -0.231554 5 6 0 -1.598430 -1.614429 -0.119809 6 6 0 -2.902595 -1.185934 0.117618 7 1 0 0.396703 2.201737 0.845636 8 1 0 -4.193168 0.519528 0.432180 9 1 0 -2.353476 2.168690 0.248726 10 6 0 0.234215 1.757727 -0.160835 11 6 0 0.821424 -1.215370 -0.514803 12 1 0 -1.391937 -2.678991 -0.217689 13 1 0 -3.708702 -1.912714 0.204027 14 1 0 0.932641 -1.396021 -1.603859 15 8 0 1.500538 1.325504 -0.656780 16 8 0 2.149800 -0.014119 1.453438 17 16 0 2.160362 -0.086620 -0.008619 18 1 0 -0.037324 2.561230 -0.878676 19 1 0 0.978538 -2.195058 -0.021630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393372 0.000000 3 C 2.434720 1.406475 0.000000 4 C 2.812923 2.428763 1.404629 0.000000 5 C 2.417888 2.785479 2.426857 1.408985 0.000000 6 C 1.400129 2.415819 2.808135 2.436591 1.393135 7 H 4.147407 2.850104 2.161756 3.223524 4.413135 8 H 1.088264 2.156452 3.420190 3.901184 3.404575 9 H 2.150765 1.089827 2.163959 3.415409 3.875294 10 C 3.778631 2.479050 1.505232 2.566753 3.838191 11 C 4.301921 3.818177 2.543258 1.490392 2.484141 12 H 3.402646 3.874278 3.413188 2.164902 1.088813 13 H 2.161179 3.403035 3.896929 3.422162 2.155712 14 H 4.774019 4.328581 3.107462 2.136249 2.942181 15 O 4.898164 3.731937 2.470036 2.899957 4.305247 16 O 5.463644 4.621942 3.421447 3.247310 4.368676 17 S 5.348686 4.463506 3.078058 2.778515 4.058950 18 H 4.096398 2.752125 2.178087 3.350894 4.522064 19 H 4.793206 4.542728 3.394329 2.152403 2.643395 6 7 8 9 10 6 C 0.000000 7 H 4.784527 0.000000 8 H 2.161742 4.905883 0.000000 9 H 3.401798 2.814405 2.477470 0.000000 10 C 4.310715 1.111994 4.635356 2.651938 0.000000 11 C 3.777452 3.702405 5.390063 4.702641 3.051134 12 H 2.150288 5.305789 4.301134 4.964082 4.725682 13 H 1.088799 5.847625 2.490495 4.300755 5.399246 14 H 4.209116 4.385330 5.838553 5.190164 3.537831 15 O 5.127826 2.059973 5.852668 4.047756 1.427009 16 O 5.355770 2.890120 6.446782 5.147377 3.068352 17 S 5.182467 3.012777 6.397583 5.052463 2.671110 18 H 4.821165 1.814074 4.812270 2.605702 1.111146 19 H 4.012595 4.519125 5.858453 5.497063 4.024662 11 12 13 14 15 11 C 0.000000 12 H 2.670098 0.000000 13 H 4.639509 2.476374 0.000000 14 H 1.109526 2.995186 5.007743 0.000000 15 O 2.633894 4.959354 6.193806 2.937034 0.000000 16 O 2.661120 4.736888 6.283927 3.569061 2.582470 17 S 1.822925 4.402604 6.150264 2.401379 1.688069 18 H 3.890060 5.452688 5.887907 4.138425 1.985265 19 H 1.108013 2.427299 4.701155 1.773137 3.615281 16 17 18 19 16 O 0.000000 17 S 1.463891 0.000000 18 H 4.105447 3.549357 0.000000 19 H 2.881696 2.417102 4.938500 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058641 0.527433 -0.272843 2 6 0 1.917987 1.319555 -0.159109 3 6 0 0.662501 0.741795 0.101884 4 6 0 0.558127 -0.651408 0.247060 5 6 0 1.716906 -1.443895 0.126907 6 6 0 2.956035 -0.861691 -0.130822 7 1 0 -0.740399 2.093217 -0.835516 8 1 0 4.025104 0.985676 -0.473543 9 1 0 2.000643 2.399977 -0.275637 10 6 0 -0.512303 1.680261 0.171445 11 6 0 -0.728350 -1.339322 0.552050 12 1 0 1.642919 -2.524871 0.234277 13 1 0 3.843533 -1.485578 -0.223537 14 1 0 -0.802943 -1.523558 1.643627 15 8 0 -1.710151 1.101007 0.687176 16 8 0 -2.217985 -0.324333 -1.405588 17 16 0 -2.201141 -0.386025 0.056906 18 1 0 -0.331635 2.516495 0.880472 19 1 0 -0.771147 -2.334716 0.067230 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462644 0.7375620 0.6161349 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 343.1399390228 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000872 -0.000179 -0.000073 Ang= -0.10 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) = -0.780073648869E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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 -0.000041408 -0.000069453 -0.000004424 2 6 0.000079772 0.000037767 -0.000030837 3 6 0.000023703 0.000023971 -0.000007055 4 6 -0.000045146 -0.000113372 -0.000026357 5 6 0.000082774 0.000001131 -0.000040716 6 6 -0.000083836 0.000053887 0.000015461 7 1 -0.000015223 0.000017610 -0.000007093 8 1 0.000006349 0.000011009 0.000022902 9 1 -0.000007088 -0.000001987 0.000029033 10 6 -0.000027273 0.000107645 0.000046158 11 6 0.000010924 0.000021332 0.000060768 12 1 -0.000009961 -0.000013809 -0.000000388 13 1 0.000006782 -0.000011837 -0.000006340 14 1 0.000003036 0.000002576 -0.000038565 15 8 0.000100800 -0.000260953 0.000067044 16 8 -0.000010633 0.000008072 -0.000013547 17 16 -0.000089384 0.000219666 -0.000104263 18 1 0.000019449 -0.000030124 0.000008373 19 1 -0.000003637 -0.000003130 0.000029847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260953 RMS 0.000062992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242356 RMS 0.000031962 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 23 24 25 26 DE= -2.35D-06 DEPred=-1.20D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 2.3980D+00 7.4897D-02 Trust test= 1.95D+00 RLast= 2.50D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00070 0.00590 0.00988 0.01439 0.01620 Eigenvalues --- 0.01992 0.02035 0.02103 0.02115 0.02133 Eigenvalues --- 0.02221 0.04310 0.04496 0.05676 0.06540 Eigenvalues --- 0.07118 0.10182 0.11352 0.11490 0.12246 Eigenvalues --- 0.14020 0.15394 0.16000 0.16002 0.16028 Eigenvalues --- 0.18962 0.19666 0.20870 0.21999 0.22125 Eigenvalues --- 0.22659 0.24578 0.29659 0.31171 0.31837 Eigenvalues --- 0.32071 0.32389 0.34845 0.34856 0.34903 Eigenvalues --- 0.34938 0.35519 0.37259 0.39900 0.41128 Eigenvalues --- 0.43545 0.44508 0.45726 0.46334 0.58501 Eigenvalues --- 0.95753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.35233924D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31827 -0.14756 -0.43812 0.29817 -0.03077 Iteration 1 RMS(Cart)= 0.00218487 RMS(Int)= 0.00001767 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00001753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 0.00006 0.00027 0.00005 0.00032 2.63341 R2 2.64586 -0.00002 -0.00021 -0.00002 -0.00022 2.64564 R3 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R4 2.65785 -0.00002 -0.00024 0.00002 -0.00022 2.65763 R5 2.05947 0.00000 0.00005 -0.00001 0.00003 2.05951 R6 2.65436 0.00005 0.00011 0.00013 0.00023 2.65459 R7 2.84448 0.00002 0.00000 0.00009 0.00007 2.84455 R8 2.66260 -0.00001 -0.00022 -0.00001 -0.00024 2.66236 R9 2.81643 -0.00002 0.00013 -0.00007 0.00007 2.81651 R10 2.63264 0.00007 0.00030 0.00003 0.00034 2.63298 R11 2.05756 0.00001 0.00003 0.00001 0.00004 2.05760 R12 2.05753 0.00000 -0.00001 0.00000 -0.00002 2.05752 R13 2.10136 0.00000 0.00000 -0.00005 -0.00005 2.10131 R14 2.69666 0.00003 -0.00041 0.00026 -0.00016 2.69649 R15 2.09976 -0.00003 0.00009 -0.00006 0.00003 2.09979 R16 2.09670 0.00004 0.00003 0.00006 0.00009 2.09679 R17 3.44483 0.00000 0.00003 -0.00006 -0.00002 3.44481 R18 2.09384 0.00002 0.00006 0.00009 0.00014 2.09398 R19 3.18999 -0.00024 -0.00009 -0.00027 -0.00036 3.18963 R20 2.76635 -0.00001 -0.00020 0.00009 -0.00011 2.76624 A1 2.08950 0.00000 -0.00005 0.00002 -0.00003 2.08947 A2 2.09749 -0.00001 -0.00021 -0.00004 -0.00025 2.09724 A3 2.09619 0.00001 0.00026 0.00002 0.00028 2.09647 A4 2.10873 0.00001 0.00005 0.00000 0.00004 2.10877 A5 2.08607 -0.00002 -0.00024 -0.00003 -0.00027 2.08580 A6 2.08838 0.00001 0.00019 0.00004 0.00023 2.08861 A7 2.08628 -0.00001 0.00001 -0.00004 -0.00001 2.08626 A8 2.03662 -0.00002 -0.00009 -0.00001 -0.00005 2.03657 A9 2.15991 0.00003 0.00008 0.00005 0.00007 2.15998 A10 2.08054 0.00002 -0.00002 0.00002 0.00000 2.08054 A11 2.14492 -0.00006 -0.00012 0.00011 -0.00004 2.14489 A12 2.05753 0.00004 0.00014 -0.00012 0.00005 2.05758 A13 2.10857 -0.00001 0.00005 -0.00001 0.00003 2.10861 A14 2.08761 0.00002 0.00018 0.00004 0.00022 2.08782 A15 2.08700 -0.00001 -0.00023 -0.00003 -0.00025 2.08675 A16 2.09275 -0.00001 -0.00005 0.00001 -0.00003 2.09272 A17 2.09454 0.00002 0.00024 0.00006 0.00029 2.09484 A18 2.09589 -0.00001 -0.00019 -0.00007 -0.00026 2.09563 A19 1.92813 0.00002 0.00017 0.00010 0.00029 1.92842 A20 2.00288 -0.00005 -0.00052 -0.00018 -0.00079 2.00209 A21 1.95174 0.00000 0.00009 -0.00011 0.00000 1.95175 A22 1.88161 0.00002 0.00076 -0.00001 0.00078 1.88239 A23 1.90890 -0.00001 -0.00030 0.00009 -0.00021 1.90869 A24 1.78376 0.00001 -0.00020 0.00011 -0.00006 1.78370 A25 1.91346 0.00000 0.00002 0.00000 0.00003 1.91349 A26 1.98278 0.00001 0.00023 0.00024 0.00047 1.98325 A27 1.93741 -0.00001 -0.00017 -0.00024 -0.00041 1.93700 A28 1.87522 -0.00002 -0.00005 -0.00009 -0.00014 1.87508 A29 1.85325 0.00001 0.00017 0.00008 0.00024 1.85349 A30 1.89625 0.00002 -0.00021 0.00001 -0.00019 1.89606 A31 2.05646 0.00003 -0.00044 -0.00023 -0.00075 2.05570 A32 1.69538 0.00004 -0.00055 0.00041 -0.00017 1.69521 A33 1.87832 0.00000 0.00025 -0.00004 0.00021 1.87852 A34 1.91690 -0.00002 0.00011 -0.00039 -0.00027 1.91663 D1 0.00406 -0.00001 0.00000 -0.00045 -0.00044 0.00362 D2 -3.13578 0.00001 0.00013 0.00002 0.00015 -3.13563 D3 -3.14005 -0.00002 -0.00010 -0.00050 -0.00060 -3.14065 D4 0.00329 0.00000 0.00002 -0.00003 -0.00001 0.00328 D5 -0.00324 0.00001 0.00059 0.00040 0.00099 -0.00225 D6 3.13648 0.00000 0.00058 0.00016 0.00074 3.13722 D7 3.14087 0.00002 0.00070 0.00045 0.00115 -3.14116 D8 -0.00260 0.00001 0.00068 0.00021 0.00090 -0.00170 D9 -0.00205 0.00000 -0.00099 0.00006 -0.00093 -0.00297 D10 -3.11522 0.00001 -0.00127 0.00004 -0.00123 -3.11645 D11 3.13779 -0.00002 -0.00111 -0.00041 -0.00152 3.13627 D12 0.02462 -0.00001 -0.00140 -0.00043 -0.00183 0.02279 D13 -0.00077 0.00001 0.00136 0.00036 0.00172 0.00095 D14 3.11902 0.00001 0.00160 0.00087 0.00247 3.12149 D15 3.11029 0.00000 0.00166 0.00039 0.00204 3.11234 D16 -0.05311 0.00000 0.00190 0.00090 0.00279 -0.05032 D17 1.21113 -0.00002 0.00013 0.00070 0.00085 1.21198 D18 -2.94068 -0.00002 0.00089 0.00064 0.00152 -2.93916 D19 -0.91938 -0.00003 0.00033 0.00059 0.00092 -0.91846 D20 -1.90072 -0.00001 -0.00016 0.00068 0.00053 -1.90019 D21 0.23065 -0.00001 0.00059 0.00062 0.00121 0.23185 D22 2.25195 -0.00002 0.00004 0.00057 0.00060 2.25255 D23 0.00156 -0.00001 -0.00078 -0.00041 -0.00118 0.00038 D24 -3.13733 0.00000 -0.00092 0.00014 -0.00078 -3.13811 D25 -3.11931 -0.00001 -0.00100 -0.00089 -0.00190 -3.12121 D26 0.02498 -0.00001 -0.00114 -0.00035 -0.00149 0.02349 D27 -1.68344 -0.00002 -0.00226 -0.00198 -0.00424 -1.68768 D28 0.41466 -0.00004 -0.00215 -0.00193 -0.00409 0.41057 D29 2.55775 -0.00002 -0.00238 -0.00192 -0.00431 2.55344 D30 1.43661 -0.00001 -0.00202 -0.00147 -0.00350 1.43312 D31 -2.74848 -0.00003 -0.00191 -0.00143 -0.00335 -2.75182 D32 -0.60538 -0.00002 -0.00214 -0.00142 -0.00357 -0.60895 D33 0.00044 0.00000 -0.00020 0.00003 -0.00018 0.00026 D34 -3.13928 0.00001 -0.00019 0.00026 0.00008 -3.13920 D35 3.13933 -0.00001 -0.00006 -0.00052 -0.00058 3.13875 D36 -0.00038 0.00000 -0.00004 -0.00028 -0.00033 -0.00071 D37 -0.84182 -0.00002 -0.00268 -0.00083 -0.00349 -0.84531 D38 1.31457 -0.00001 -0.00223 -0.00083 -0.00307 1.31151 D39 -2.95785 -0.00001 -0.00237 -0.00068 -0.00303 -2.96087 D40 -0.80375 0.00000 0.00040 0.00129 0.00170 -0.80205 D41 1.17691 0.00000 0.00038 0.00102 0.00140 1.17831 D42 1.31584 -0.00001 0.00055 0.00138 0.00194 1.31777 D43 -2.98669 -0.00001 0.00052 0.00112 0.00163 -2.98505 D44 -2.96932 0.00000 0.00062 0.00143 0.00205 -2.96727 D45 -0.98866 0.00000 0.00059 0.00116 0.00175 -0.98691 D46 1.06423 0.00003 0.00209 -0.00005 0.00201 1.06625 D47 -0.88498 0.00001 0.00203 -0.00008 0.00193 -0.88305 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009493 0.001800 NO RMS Displacement 0.002185 0.001200 NO Predicted change in Energy=-5.141187D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175517 0.181141 0.247811 2 6 0 -2.137974 1.105527 0.143082 3 6 0 -0.818370 0.683382 -0.098331 4 6 0 -0.543429 -0.687713 -0.231844 5 6 0 -1.598918 -1.614398 -0.121935 6 6 0 -2.903176 -1.185765 0.115783 7 1 0 0.398276 2.201041 0.845396 8 1 0 -4.192862 0.519782 0.433924 9 1 0 -2.352956 2.168393 0.251995 10 6 0 0.234272 1.757554 -0.161030 11 6 0 0.821616 -1.215879 -0.513047 12 1 0 -1.392973 -2.678974 -0.221041 13 1 0 -3.709366 -1.912607 0.200788 14 1 0 0.933319 -1.399779 -1.601559 15 8 0 1.499204 1.324781 -0.659789 16 8 0 2.151065 -0.010254 1.451989 17 16 0 2.160431 -0.085654 -0.009871 18 1 0 -0.038159 2.561618 -0.877929 19 1 0 0.978642 -2.194015 -0.016606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393540 0.000000 3 C 2.434789 1.406357 0.000000 4 C 2.812981 2.428756 1.404749 0.000000 5 C 2.417920 2.785464 2.426851 1.408858 0.000000 6 C 1.400012 2.415844 2.808197 2.436658 1.393314 7 H 4.148385 2.850607 2.161975 3.223687 4.413852 8 H 1.088259 2.156444 3.420125 3.901237 3.404739 9 H 2.150766 1.089845 2.164010 3.415527 3.875294 10 C 3.778742 2.478947 1.505269 2.566938 3.838252 11 C 4.302051 3.818195 2.543371 1.490431 2.484104 12 H 3.402579 3.874282 3.413307 2.164939 1.088833 13 H 2.161246 3.403195 3.896984 3.422088 2.155706 14 H 4.775144 4.330493 3.109288 2.136338 2.940675 15 O 4.897414 3.731185 2.469368 2.899245 4.304233 16 O 5.464352 4.621045 3.420843 3.248776 4.371829 17 S 5.348824 4.463025 3.077743 2.778958 4.059843 18 H 4.095970 2.751706 2.178135 3.351250 4.521792 19 H 4.792527 4.541561 3.393427 2.152202 2.644025 6 7 8 9 10 6 C 0.000000 7 H 4.785643 0.000000 8 H 2.161804 4.906576 0.000000 9 H 3.401716 2.814687 2.477150 0.000000 10 C 4.310840 1.111967 4.635253 2.652004 0.000000 11 C 3.777620 3.701341 5.390201 4.702818 3.051261 12 H 2.150311 5.306638 4.301209 4.964101 4.725919 13 H 1.088791 5.848960 2.490910 4.300817 5.399377 14 H 4.208771 4.386316 5.840003 5.192987 3.540133 15 O 5.126919 2.060451 5.851824 4.047489 1.426922 16 O 5.358416 2.886183 6.446922 5.145162 3.066117 17 S 5.183257 3.010922 6.397487 5.051729 2.670272 18 H 4.820650 1.813929 4.811612 2.605693 1.111162 19 H 4.012806 4.516236 5.857656 5.495661 4.023661 11 12 13 14 15 11 C 0.000000 12 H 2.670266 0.000000 13 H 4.639481 2.476073 0.000000 14 H 1.109574 2.992290 5.006592 0.000000 15 O 2.633555 4.958552 6.192776 2.937752 0.000000 16 O 2.661265 4.741445 6.287217 3.569011 2.582023 17 S 1.822915 4.404155 6.151150 2.401291 1.687880 18 H 3.891252 5.452598 5.887281 4.142473 1.985155 19 H 1.108088 2.429308 4.701476 1.773398 3.614774 16 17 18 19 16 O 0.000000 17 S 1.463833 0.000000 18 H 4.103138 3.548996 0.000000 19 H 2.880999 2.416993 4.938806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058525 0.528354 -0.273108 2 6 0 1.917192 1.319829 -0.159631 3 6 0 0.662196 0.741400 0.101613 4 6 0 0.558563 -0.652035 0.246247 5 6 0 1.717923 -1.443636 0.127363 6 6 0 2.956943 -0.860617 -0.130016 7 1 0 -0.742527 2.092441 -0.834110 8 1 0 4.024450 0.987382 -0.474581 9 1 0 1.999295 2.400199 -0.277188 10 6 0 -0.512955 1.679396 0.172449 11 6 0 -0.728075 -1.340958 0.548458 12 1 0 1.644875 -2.524670 0.235004 13 1 0 3.844783 -1.484144 -0.221772 14 1 0 -0.802813 -1.529457 1.639346 15 8 0 -1.709167 1.098907 0.690342 16 8 0 -2.219419 -0.320571 -1.405265 17 16 0 -2.201174 -0.386260 0.056979 18 1 0 -0.331858 2.515737 0.881265 19 1 0 -0.770604 -2.334418 0.059492 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1471171 0.7374317 0.6161073 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 343.1443339109 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000071 -0.000082 Ang= -0.06 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) = -0.780079424285E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018263 0.000000428 -0.000009403 2 6 -0.000017223 -0.000012843 0.000009860 3 6 -0.000005895 0.000022941 0.000004711 4 6 0.000008173 -0.000029479 -0.000016069 5 6 -0.000019218 -0.000004783 0.000004451 6 6 0.000013210 0.000010615 -0.000001129 7 1 0.000015554 -0.000005919 -0.000006484 8 1 -0.000000660 -0.000005513 0.000005593 9 1 0.000005715 -0.000007153 -0.000003156 10 6 -0.000114101 0.000100841 0.000011382 11 6 -0.000007807 -0.000031677 0.000049344 12 1 0.000001377 0.000002957 -0.000006126 13 1 -0.000004335 0.000002136 -0.000002283 14 1 0.000002438 -0.000001161 -0.000007282 15 8 0.000150834 -0.000136451 0.000066545 16 8 -0.000017823 0.000001128 0.000068309 17 16 -0.000029235 0.000115806 -0.000179226 18 1 0.000006880 -0.000030638 0.000009510 19 1 -0.000006148 0.000008763 0.000001450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179226 RMS 0.000047619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129018 RMS 0.000020479 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 23 24 25 26 27 DE= -5.78D-07 DEPred=-5.14D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.41D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00067 0.00524 0.01085 0.01447 0.01611 Eigenvalues --- 0.01994 0.02031 0.02106 0.02115 0.02138 Eigenvalues --- 0.02257 0.04317 0.04560 0.05691 0.06514 Eigenvalues --- 0.07127 0.10174 0.11359 0.11480 0.12246 Eigenvalues --- 0.14092 0.15556 0.15997 0.16003 0.16027 Eigenvalues --- 0.18711 0.19482 0.20664 0.21597 0.22000 Eigenvalues --- 0.22671 0.24562 0.29627 0.30004 0.31268 Eigenvalues --- 0.32121 0.32250 0.34826 0.34851 0.34904 Eigenvalues --- 0.34942 0.35305 0.37320 0.39846 0.41091 Eigenvalues --- 0.42577 0.44501 0.45746 0.47319 0.58813 Eigenvalues --- 0.96557 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.24135531D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12855 -0.15292 0.02282 -0.01284 0.01439 Iteration 1 RMS(Cart)= 0.00049994 RMS(Int)= 0.00000181 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00001 0.00002 -0.00001 0.00000 2.63341 R2 2.64564 -0.00001 0.00000 -0.00006 -0.00005 2.64559 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05651 R4 2.65763 0.00000 0.00000 -0.00004 -0.00003 2.65760 R5 2.05951 -0.00001 0.00000 -0.00001 -0.00001 2.05950 R6 2.65459 0.00003 0.00000 0.00001 0.00001 2.65460 R7 2.84455 0.00002 0.00001 -0.00002 -0.00001 2.84454 R8 2.66236 0.00000 -0.00001 -0.00002 -0.00003 2.66232 R9 2.81651 0.00000 -0.00001 -0.00002 -0.00003 2.81647 R10 2.63298 -0.00001 0.00002 -0.00001 0.00001 2.63300 R11 2.05760 0.00000 0.00001 0.00000 0.00000 2.05760 R12 2.05752 0.00000 0.00000 0.00000 0.00000 2.05752 R13 2.10131 -0.00001 -0.00001 -0.00003 -0.00004 2.10128 R14 2.69649 0.00010 0.00002 0.00015 0.00016 2.69665 R15 2.09979 -0.00003 -0.00002 -0.00005 -0.00008 2.09972 R16 2.09679 0.00001 0.00003 0.00001 0.00004 2.09683 R17 3.44481 0.00001 0.00002 -0.00002 0.00000 3.44481 R18 2.09398 -0.00001 0.00000 0.00001 0.00001 2.09400 R19 3.18963 -0.00013 -0.00020 -0.00031 -0.00051 3.18913 R20 2.76624 0.00007 0.00001 0.00005 0.00006 2.76631 A1 2.08947 0.00001 0.00000 0.00000 0.00000 2.08947 A2 2.09724 0.00000 -0.00001 0.00000 -0.00001 2.09722 A3 2.09647 -0.00001 0.00001 0.00000 0.00001 2.09649 A4 2.10877 0.00000 0.00000 0.00002 0.00002 2.10879 A5 2.08580 0.00000 -0.00001 -0.00001 -0.00003 2.08578 A6 2.08861 -0.00001 0.00001 0.00000 0.00000 2.08862 A7 2.08626 -0.00001 -0.00001 -0.00001 -0.00003 2.08624 A8 2.03657 0.00001 -0.00005 -0.00003 -0.00009 2.03648 A9 2.15998 0.00000 0.00006 0.00005 0.00012 2.16010 A10 2.08054 0.00000 0.00002 -0.00001 0.00001 2.08055 A11 2.14489 0.00000 -0.00008 0.00009 0.00001 2.14490 A12 2.05758 0.00000 0.00006 -0.00008 -0.00002 2.05756 A13 2.10861 0.00000 -0.00001 0.00001 0.00001 2.10861 A14 2.08782 0.00000 0.00001 0.00000 0.00001 2.08783 A15 2.08675 0.00000 0.00000 -0.00001 -0.00001 2.08674 A16 2.09272 0.00001 -0.00001 -0.00001 -0.00001 2.09270 A17 2.09484 -0.00001 0.00001 0.00001 0.00003 2.09487 A18 2.09563 0.00000 -0.00001 -0.00001 -0.00002 2.09561 A19 1.92842 0.00001 0.00002 0.00012 0.00014 1.92856 A20 2.00209 -0.00002 -0.00009 0.00004 -0.00003 2.00205 A21 1.95175 0.00001 0.00002 -0.00007 -0.00006 1.95169 A22 1.88239 -0.00001 0.00006 -0.00017 -0.00012 1.88227 A23 1.90869 0.00001 0.00001 0.00010 0.00011 1.90880 A24 1.78370 0.00001 -0.00002 -0.00002 -0.00005 1.78366 A25 1.91349 0.00000 0.00000 0.00004 0.00003 1.91352 A26 1.98325 0.00000 -0.00006 0.00016 0.00011 1.98336 A27 1.93700 0.00000 0.00001 -0.00010 -0.00009 1.93691 A28 1.87508 -0.00001 -0.00001 -0.00004 -0.00005 1.87503 A29 1.85349 0.00000 0.00004 -0.00001 0.00003 1.85352 A30 1.89606 0.00001 0.00002 -0.00006 -0.00004 1.89602 A31 2.05570 0.00002 0.00003 0.00024 0.00028 2.05599 A32 1.69521 0.00003 -0.00007 0.00031 0.00025 1.69547 A33 1.87852 -0.00003 0.00001 -0.00014 -0.00013 1.87839 A34 1.91663 -0.00001 0.00002 -0.00002 0.00000 1.91663 D1 0.00362 0.00000 -0.00006 0.00004 -0.00002 0.00360 D2 -3.13563 0.00000 0.00005 -0.00023 -0.00018 -3.13581 D3 -3.14065 0.00000 -0.00011 0.00007 -0.00004 -3.14070 D4 0.00328 0.00000 0.00000 -0.00021 -0.00021 0.00308 D5 -0.00225 0.00000 0.00011 0.00012 0.00023 -0.00202 D6 3.13722 0.00000 0.00006 0.00025 0.00030 3.13752 D7 -3.14116 0.00000 0.00016 0.00010 0.00026 -3.14090 D8 -0.00170 0.00000 0.00010 0.00022 0.00033 -0.00137 D9 -0.00297 0.00000 -0.00008 -0.00022 -0.00030 -0.00328 D10 -3.11645 0.00000 -0.00006 -0.00054 -0.00061 -3.11706 D11 3.13627 0.00000 -0.00020 0.00006 -0.00014 3.13613 D12 0.02279 0.00000 -0.00018 -0.00027 -0.00044 0.02235 D13 0.00095 0.00000 0.00018 0.00023 0.00041 0.00137 D14 3.12149 0.00000 0.00025 0.00027 0.00052 3.12200 D15 3.11234 -0.00001 0.00016 0.00058 0.00073 3.11307 D16 -0.05032 -0.00001 0.00023 0.00061 0.00084 -0.04948 D17 1.21198 0.00001 -0.00041 0.00008 -0.00033 1.21165 D18 -2.93916 -0.00001 -0.00038 -0.00003 -0.00041 -2.93957 D19 -0.91846 -0.00001 -0.00045 -0.00008 -0.00053 -0.91899 D20 -1.90019 0.00001 -0.00038 -0.00026 -0.00064 -1.90083 D21 0.23185 -0.00001 -0.00036 -0.00037 -0.00072 0.23113 D22 2.25255 -0.00001 -0.00043 -0.00041 -0.00084 2.25171 D23 0.00038 0.00000 -0.00013 -0.00007 -0.00020 0.00017 D24 -3.13811 0.00000 -0.00007 -0.00031 -0.00038 -3.13849 D25 -3.12121 0.00000 -0.00020 -0.00011 -0.00030 -3.12151 D26 0.02349 0.00000 -0.00013 -0.00035 -0.00048 0.02301 D27 -1.68768 -0.00001 0.00012 -0.00102 -0.00090 -1.68858 D28 0.41057 -0.00002 0.00006 -0.00094 -0.00087 0.40970 D29 2.55344 -0.00001 0.00006 -0.00097 -0.00091 2.55253 D30 1.43312 -0.00001 0.00018 -0.00098 -0.00080 1.43232 D31 -2.75182 -0.00002 0.00013 -0.00090 -0.00077 -2.75259 D32 -0.60895 -0.00001 0.00013 -0.00093 -0.00080 -0.60975 D33 0.00026 0.00000 -0.00001 -0.00011 -0.00012 0.00014 D34 -3.13920 0.00000 0.00004 -0.00023 -0.00019 -3.13939 D35 3.13875 0.00000 -0.00008 0.00013 0.00005 3.13881 D36 -0.00071 0.00000 -0.00002 0.00001 -0.00002 -0.00073 D37 -0.84531 0.00002 0.00010 0.00047 0.00057 -0.84474 D38 1.31151 0.00001 0.00011 0.00051 0.00063 1.31214 D39 -2.96087 0.00001 0.00014 0.00055 0.00069 -2.96019 D40 -0.80205 0.00001 -0.00023 0.00086 0.00063 -0.80142 D41 1.17831 0.00000 -0.00023 0.00092 0.00069 1.17901 D42 1.31777 0.00000 -0.00028 0.00098 0.00070 1.31847 D43 -2.98505 -0.00001 -0.00028 0.00104 0.00077 -2.98429 D44 -2.96727 0.00001 -0.00023 0.00092 0.00069 -2.96658 D45 -0.98691 0.00000 -0.00022 0.00098 0.00076 -0.98615 D46 1.06625 -0.00002 0.00018 -0.00068 -0.00050 1.06575 D47 -0.88305 0.00001 0.00019 -0.00066 -0.00047 -0.88351 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.012200D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175491 0.181113 0.248034 2 6 0 -2.137884 1.105465 0.143609 3 6 0 -0.818338 0.683353 -0.098073 4 6 0 -0.543457 -0.687736 -0.231804 5 6 0 -1.599014 -1.614370 -0.122339 6 6 0 -2.903274 -1.185731 0.115401 7 1 0 0.398193 2.201622 0.845000 8 1 0 -4.192785 0.519766 0.434404 9 1 0 -2.352828 2.168301 0.252827 10 6 0 0.234142 1.757653 -0.161184 11 6 0 0.821620 -1.215955 -0.512660 12 1 0 -1.393173 -2.678918 -0.221968 13 1 0 -3.709538 -1.912551 0.199880 14 1 0 0.933393 -1.400516 -1.601073 15 8 0 1.499220 1.324786 -0.659738 16 8 0 2.151601 -0.010097 1.451733 17 16 0 2.160474 -0.085474 -0.010165 18 1 0 -0.038365 2.561248 -0.878516 19 1 0 0.978627 -2.193778 -0.015583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393542 0.000000 3 C 2.434791 1.406340 0.000000 4 C 2.812961 2.428725 1.404752 0.000000 5 C 2.417895 2.785429 2.426845 1.408841 0.000000 6 C 1.399984 2.415822 2.808203 2.436655 1.393322 7 H 4.148499 2.850473 2.162053 3.224066 4.414337 8 H 1.088259 2.156438 3.420115 3.901217 3.404724 9 H 2.150747 1.089839 2.163992 3.415500 3.875253 10 C 3.778695 2.478862 1.505263 2.567017 3.838295 11 C 4.302017 3.818160 2.543367 1.490413 2.484060 12 H 3.402548 3.874248 3.413305 2.164930 1.088834 13 H 2.161239 3.403187 3.896990 3.422074 2.155702 14 H 4.775319 4.330889 3.109675 2.136360 2.940318 15 O 4.897444 3.731219 2.469408 2.899293 4.304241 16 O 5.464738 4.621185 3.421010 3.249128 4.372472 17 S 5.348856 4.462944 3.077685 2.779044 4.060031 18 H 4.095817 2.751731 2.178059 3.351008 4.521417 19 H 4.792316 4.541254 3.393194 2.152127 2.644115 6 7 8 9 10 6 C 0.000000 7 H 4.786038 0.000000 8 H 2.161786 4.906558 0.000000 9 H 3.401677 2.814231 2.477111 0.000000 10 C 4.310845 1.111947 4.635167 2.651877 0.000000 11 C 3.777593 3.701671 5.390168 4.702795 3.051395 12 H 2.150309 5.307267 4.301189 4.964061 4.725994 13 H 1.088791 5.849449 2.490922 4.300792 5.399387 14 H 4.208613 4.386925 5.840235 5.193520 3.540659 15 O 5.126937 2.060422 5.851848 4.047538 1.427008 16 O 5.359073 2.886913 6.447244 5.145160 3.066446 17 S 5.183423 3.011271 6.397489 5.051590 2.670333 18 H 4.820314 1.813952 4.811509 2.605971 1.111122 19 H 4.012789 4.516309 5.857415 5.495304 4.023588 11 12 13 14 15 11 C 0.000000 12 H 2.670219 0.000000 13 H 4.639434 2.476049 0.000000 14 H 1.109593 2.991513 5.006238 0.000000 15 O 2.633655 4.958551 6.192774 2.938289 0.000000 16 O 2.661163 4.742289 6.288038 3.568882 2.581826 17 S 1.822915 4.404455 6.151371 2.401261 1.687613 18 H 3.891104 5.452147 5.886878 4.142702 1.985162 19 H 1.108095 2.429690 4.701532 1.773439 3.614726 16 17 18 19 16 O 0.000000 17 S 1.463867 0.000000 18 H 4.103392 3.548812 0.000000 19 H 2.880511 2.416968 4.938542 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058530 0.528437 -0.273237 2 6 0 1.917104 1.319810 -0.159952 3 6 0 0.662181 0.741337 0.101447 4 6 0 0.558656 -0.652110 0.246072 5 6 0 1.718113 -1.443589 0.127521 6 6 0 2.957117 -0.860479 -0.129768 7 1 0 -0.742528 2.093103 -0.833431 8 1 0 4.024386 0.987535 -0.474878 9 1 0 1.999133 2.400166 -0.277639 10 6 0 -0.512853 1.679430 0.172825 11 6 0 -0.727991 -1.341185 0.547807 12 1 0 1.645207 -2.524599 0.235508 13 1 0 3.845058 -1.483927 -0.221087 14 1 0 -0.802730 -1.530529 1.638568 15 8 0 -1.709189 1.098703 0.690404 16 8 0 -2.219890 -0.320366 -1.405128 17 16 0 -2.201179 -0.386206 0.057138 18 1 0 -0.331659 2.515210 0.882213 19 1 0 -0.770506 -2.334259 0.058041 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1472687 0.7373897 0.6160717 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 343.1429613954 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000017 -0.000009 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) = -0.780081001692E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010879 0.000015319 0.000001251 2 6 -0.000032277 -0.000006059 0.000000219 3 6 -0.000003576 0.000027203 0.000000613 4 6 0.000021017 -0.000013379 -0.000010146 5 6 -0.000030317 -0.000012661 -0.000003920 6 6 0.000018385 -0.000009245 -0.000005682 7 1 0.000012186 -0.000005233 -0.000003238 8 1 -0.000002798 -0.000004905 0.000002191 9 1 0.000005235 -0.000002256 0.000000571 10 6 -0.000067965 0.000057302 0.000011969 11 6 -0.000003115 -0.000037486 0.000022074 12 1 0.000003327 0.000002338 0.000001241 13 1 -0.000004896 0.000001918 0.000003374 14 1 -0.000000568 -0.000003056 0.000002921 15 8 0.000089909 -0.000065424 0.000037160 16 8 -0.000012963 -0.000003889 0.000051587 17 16 -0.000002658 0.000066417 -0.000114387 18 1 0.000003412 -0.000013997 0.000002170 19 1 -0.000003218 0.000007093 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114387 RMS 0.000029351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066018 RMS 0.000013297 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 23 24 25 26 27 28 DE= -1.58D-07 DEPred=-1.01D-07 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.87D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00068 0.00380 0.01182 0.01455 0.01609 Eigenvalues --- 0.01988 0.02046 0.02102 0.02122 0.02142 Eigenvalues --- 0.02365 0.04313 0.04450 0.05687 0.06342 Eigenvalues --- 0.06781 0.10173 0.11376 0.11509 0.12226 Eigenvalues --- 0.13507 0.15298 0.16001 0.16003 0.16028 Eigenvalues --- 0.18495 0.19318 0.19940 0.21913 0.22013 Eigenvalues --- 0.22725 0.24584 0.26539 0.29638 0.31230 Eigenvalues --- 0.32107 0.32245 0.34700 0.34856 0.34899 Eigenvalues --- 0.34946 0.35188 0.37182 0.39725 0.41072 Eigenvalues --- 0.41451 0.44253 0.45753 0.46200 0.59028 Eigenvalues --- 0.95643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.84483207D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.13747 -1.00257 -0.30261 0.18458 -0.01687 Iteration 1 RMS(Cart)= 0.00106972 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63341 -0.00001 0.00000 -0.00001 -0.00001 2.63340 R2 2.64559 0.00001 -0.00004 0.00003 -0.00001 2.64558 R3 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R4 2.65760 0.00002 -0.00004 0.00007 0.00003 2.65763 R5 2.05950 0.00000 -0.00002 0.00002 -0.00001 2.05949 R6 2.65460 0.00004 0.00005 -0.00002 0.00003 2.65463 R7 2.84454 0.00002 -0.00002 0.00002 0.00000 2.84454 R8 2.66232 0.00002 0.00002 0.00000 0.00003 2.66235 R9 2.81647 0.00001 -0.00005 0.00003 -0.00002 2.81645 R10 2.63300 -0.00001 0.00002 -0.00003 -0.00001 2.63298 R11 2.05760 0.00000 0.00001 -0.00001 0.00000 2.05760 R12 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R13 2.10128 0.00000 -0.00002 -0.00002 -0.00005 2.10123 R14 2.69665 0.00007 0.00026 -0.00001 0.00024 2.69690 R15 2.09972 -0.00001 -0.00011 0.00003 -0.00008 2.09963 R16 2.09683 0.00000 0.00005 -0.00002 0.00003 2.09686 R17 3.44481 0.00002 0.00000 0.00002 0.00002 3.44483 R18 2.09400 -0.00001 0.00003 0.00001 0.00004 2.09404 R19 3.18913 -0.00006 -0.00051 -0.00004 -0.00055 3.18858 R20 2.76631 0.00005 0.00008 0.00005 0.00013 2.76644 A1 2.08947 0.00001 0.00001 -0.00002 -0.00001 2.08947 A2 2.09722 0.00000 0.00000 0.00002 0.00002 2.09724 A3 2.09649 -0.00001 -0.00001 0.00000 -0.00001 2.09647 A4 2.10879 0.00000 0.00003 0.00000 0.00003 2.10882 A5 2.08578 0.00000 0.00000 0.00000 0.00000 2.08578 A6 2.08862 0.00000 -0.00003 0.00000 -0.00003 2.08859 A7 2.08624 -0.00001 -0.00003 0.00001 -0.00002 2.08622 A8 2.03648 0.00001 -0.00007 0.00001 -0.00006 2.03643 A9 2.16010 -0.00001 0.00010 -0.00002 0.00008 2.16018 A10 2.08055 0.00000 0.00000 -0.00002 -0.00002 2.08052 A11 2.14490 0.00001 0.00008 0.00013 0.00021 2.14511 A12 2.05756 0.00000 -0.00008 -0.00011 -0.00018 2.05737 A13 2.10861 0.00000 0.00000 0.00003 0.00003 2.10864 A14 2.08783 0.00000 0.00000 -0.00003 -0.00003 2.08780 A15 2.08674 0.00000 0.00000 0.00000 0.00000 2.08674 A16 2.09270 0.00001 -0.00001 0.00001 0.00000 2.09270 A17 2.09487 -0.00001 0.00001 -0.00002 -0.00001 2.09486 A18 2.09561 0.00000 0.00000 0.00001 0.00001 2.09562 A19 1.92856 0.00001 0.00020 -0.00004 0.00016 1.92872 A20 2.00205 -0.00001 0.00008 -0.00019 -0.00012 2.00194 A21 1.95169 0.00000 -0.00017 0.00016 -0.00001 1.95168 A22 1.88227 -0.00001 -0.00021 0.00005 -0.00016 1.88211 A23 1.90880 0.00000 0.00015 0.00004 0.00020 1.90900 A24 1.78366 0.00000 -0.00007 -0.00001 -0.00009 1.78357 A25 1.91352 0.00000 0.00007 -0.00006 0.00001 1.91353 A26 1.98336 -0.00001 0.00012 0.00025 0.00037 1.98373 A27 1.93691 0.00000 -0.00011 -0.00011 -0.00022 1.93669 A28 1.87503 0.00000 -0.00007 0.00005 -0.00001 1.87501 A29 1.85352 0.00000 0.00003 -0.00001 0.00001 1.85354 A30 1.89602 0.00001 -0.00004 -0.00013 -0.00017 1.89585 A31 2.05599 0.00001 0.00037 -0.00008 0.00029 2.05628 A32 1.69547 0.00002 0.00043 0.00020 0.00062 1.69609 A33 1.87839 -0.00003 -0.00021 -0.00014 -0.00036 1.87803 A34 1.91663 -0.00001 0.00001 -0.00009 -0.00008 1.91655 D1 0.00360 0.00000 -0.00015 -0.00002 -0.00016 0.00344 D2 -3.13581 0.00000 -0.00010 0.00000 -0.00010 -3.13591 D3 -3.14070 0.00000 -0.00021 0.00000 -0.00021 -3.14091 D4 0.00308 0.00000 -0.00016 0.00001 -0.00015 0.00293 D5 -0.00202 0.00000 0.00029 -0.00005 0.00024 -0.00178 D6 3.13752 0.00000 0.00021 0.00000 0.00021 3.13773 D7 -3.14090 0.00000 0.00035 -0.00006 0.00029 -3.14062 D8 -0.00137 0.00000 0.00028 -0.00002 0.00026 -0.00111 D9 -0.00328 0.00000 -0.00018 0.00002 -0.00016 -0.00344 D10 -3.11706 0.00001 -0.00041 0.00014 -0.00027 -3.11733 D11 3.13613 0.00000 -0.00023 0.00001 -0.00022 3.13591 D12 0.02235 0.00000 -0.00046 0.00013 -0.00033 0.02202 D13 0.00137 0.00000 0.00036 0.00004 0.00041 0.00177 D14 3.12200 0.00000 0.00052 0.00005 0.00057 3.12258 D15 3.11307 -0.00001 0.00061 -0.00008 0.00052 3.11359 D16 -0.04948 -0.00001 0.00076 -0.00008 0.00069 -0.04879 D17 1.21165 0.00001 -0.00052 0.00132 0.00081 1.21246 D18 -2.93957 -0.00001 -0.00058 0.00122 0.00064 -2.93892 D19 -0.91899 -0.00001 -0.00074 0.00119 0.00045 -0.91855 D20 -1.90083 0.00001 -0.00075 0.00145 0.00070 -1.90013 D21 0.23113 -0.00001 -0.00081 0.00134 0.00053 0.23166 D22 2.25171 0.00000 -0.00098 0.00131 0.00034 2.25204 D23 0.00017 0.00000 -0.00023 -0.00011 -0.00034 -0.00016 D24 -3.13849 0.00000 -0.00024 0.00002 -0.00022 -3.13871 D25 -3.12151 0.00000 -0.00038 -0.00012 -0.00050 -3.12201 D26 0.02301 0.00000 -0.00039 0.00001 -0.00038 0.02263 D27 -1.68858 0.00000 -0.00095 -0.00145 -0.00240 -1.69098 D28 0.40970 -0.00001 -0.00091 -0.00126 -0.00217 0.40753 D29 2.55253 0.00000 -0.00096 -0.00133 -0.00229 2.55024 D30 1.43232 0.00000 -0.00079 -0.00144 -0.00223 1.43008 D31 -2.75259 -0.00001 -0.00075 -0.00125 -0.00200 -2.75459 D32 -0.60975 0.00000 -0.00080 -0.00132 -0.00212 -0.61188 D33 0.00014 0.00000 -0.00010 0.00011 0.00001 0.00015 D34 -3.13939 0.00000 -0.00003 0.00007 0.00004 -3.13935 D35 3.13881 0.00000 -0.00009 -0.00001 -0.00010 3.13870 D36 -0.00073 0.00000 -0.00002 -0.00006 -0.00008 -0.00080 D37 -0.84474 0.00001 0.00096 -0.00114 -0.00019 -0.84493 D38 1.31214 0.00001 0.00111 -0.00129 -0.00018 1.31196 D39 -2.96019 0.00001 0.00117 -0.00122 -0.00005 -2.96024 D40 -0.80142 0.00001 0.00084 0.00124 0.00208 -0.79934 D41 1.17901 0.00000 0.00097 0.00118 0.00214 1.18115 D42 1.31847 0.00000 0.00095 0.00136 0.00231 1.32078 D43 -2.98429 0.00000 0.00108 0.00130 0.00238 -2.98191 D44 -2.96658 0.00001 0.00093 0.00130 0.00224 -2.96434 D45 -0.98615 0.00000 0.00106 0.00124 0.00230 -0.98385 D46 1.06575 -0.00001 -0.00093 -0.00007 -0.00100 1.06475 D47 -0.88351 0.00001 -0.00088 0.00003 -0.00086 -0.88437 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005083 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-9.720289D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175668 0.181106 0.247869 2 6 0 -2.138031 1.105462 0.143846 3 6 0 -0.818440 0.683422 -0.097814 4 6 0 -0.543534 -0.687660 -0.231735 5 6 0 -1.599201 -1.614272 -0.122970 6 6 0 -2.903490 -1.185683 0.114655 7 1 0 0.398609 2.201286 0.845471 8 1 0 -4.192956 0.519693 0.434420 9 1 0 -2.352952 2.168263 0.253418 10 6 0 0.233930 1.757837 -0.160813 11 6 0 0.821570 -1.216157 -0.511870 12 1 0 -1.393373 -2.678788 -0.222957 13 1 0 -3.709815 -1.912503 0.198623 14 1 0 0.933131 -1.402846 -1.599956 15 8 0 1.498888 1.325129 -0.660181 16 8 0 2.153884 -0.009696 1.450198 17 16 0 2.160791 -0.085022 -0.011783 18 1 0 -0.038843 2.561639 -0.877742 19 1 0 0.978624 -2.193030 -0.012893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393537 0.000000 3 C 2.434819 1.406357 0.000000 4 C 2.812988 2.428739 1.404768 0.000000 5 C 2.417881 2.785405 2.426853 1.408854 0.000000 6 C 1.399978 2.415808 2.808226 2.436679 1.393314 7 H 4.148941 2.850904 2.162153 3.223976 4.414477 8 H 1.088264 2.156449 3.420152 3.901249 3.404711 9 H 2.150740 1.089836 2.163988 3.415503 3.875226 10 C 3.778685 2.478833 1.505264 2.567087 3.838348 11 C 4.302029 3.818261 2.543516 1.490400 2.483922 12 H 3.402535 3.874223 3.413306 2.164923 1.088833 13 H 2.161234 3.403177 3.897018 3.422102 2.155703 14 H 4.775519 4.331800 3.110779 2.136365 2.939199 15 O 4.897429 3.731205 2.469423 2.899375 4.304280 16 O 5.466820 4.622842 3.422201 3.250323 4.374375 17 S 5.349396 4.463334 3.077941 2.779375 4.060604 18 H 4.095559 2.751488 2.178017 3.351117 4.521352 19 H 4.791936 4.540722 3.392731 2.151975 2.644288 6 7 8 9 10 6 C 0.000000 7 H 4.786388 0.000000 8 H 2.161777 4.907055 0.000000 9 H 3.401661 2.814730 2.477127 0.000000 10 C 4.310870 1.111923 4.635151 2.651791 0.000000 11 C 3.777504 3.701376 5.390186 4.702930 3.051753 12 H 2.150301 5.307340 4.301173 4.964033 4.726057 13 H 1.088796 5.849857 2.490904 4.300782 5.399418 14 H 4.207934 4.388120 5.840514 5.194820 3.542588 15 O 5.126937 2.060401 5.851834 4.047494 1.427138 16 O 5.361310 2.887062 6.449375 5.146587 3.066880 17 S 5.184051 3.011208 6.398037 5.051881 2.670418 18 H 4.820112 1.814024 4.811233 2.605642 1.111077 19 H 4.012708 4.514778 5.856978 5.494651 4.023157 11 12 13 14 15 11 C 0.000000 12 H 2.669969 0.000000 13 H 4.639305 2.476051 0.000000 14 H 1.109608 2.989443 5.005155 0.000000 15 O 2.634177 4.958597 6.192769 2.940256 0.000000 16 O 2.660886 4.744104 6.290475 3.568549 2.581565 17 S 1.822928 4.405031 6.152071 2.401271 1.687324 18 H 3.891775 5.452116 5.886641 4.145295 1.985172 19 H 1.108118 2.430320 4.701584 1.773480 3.614844 16 17 18 19 16 O 0.000000 17 S 1.463937 0.000000 18 H 4.103550 3.548675 0.000000 19 H 2.879030 2.416861 4.938631 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058876 0.528475 -0.273058 2 6 0 1.917381 1.319783 -0.160073 3 6 0 0.662395 0.741272 0.101026 4 6 0 0.558871 -0.652212 0.245457 5 6 0 1.718476 -1.443587 0.127504 6 6 0 2.957526 -0.860420 -0.129392 7 1 0 -0.742727 2.092784 -0.833828 8 1 0 4.024738 0.987586 -0.474662 9 1 0 1.999369 2.400134 -0.277815 10 6 0 -0.512578 1.679440 0.172428 11 6 0 -0.727789 -1.341687 0.546161 12 1 0 1.645603 -2.524592 0.235552 13 1 0 3.845560 -1.483807 -0.220280 14 1 0 -0.802161 -1.533414 1.636547 15 8 0 -1.708839 1.098719 0.690545 16 8 0 -2.221884 -0.320056 -1.404291 17 16 0 -2.201368 -0.385997 0.058016 18 1 0 -0.331242 2.515269 0.881651 19 1 0 -0.770414 -2.333707 0.054222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477833 0.7372070 0.6158836 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 343.1332132539 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000071 0.000016 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) = -0.780082267194E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008923 0.000022207 0.000004262 2 6 -0.000022935 -0.000009056 0.000000808 3 6 -0.000001688 0.000013779 0.000002701 4 6 0.000015635 0.000019277 -0.000002852 5 6 -0.000031099 -0.000010508 0.000004694 6 6 0.000017252 -0.000016909 -0.000007582 7 1 0.000000882 -0.000000434 0.000000207 8 1 -0.000001053 -0.000003175 -0.000003573 9 1 0.000003417 0.000000160 -0.000001561 10 6 -0.000000980 -0.000005282 0.000002869 11 6 0.000002354 -0.000026257 -0.000012965 12 1 0.000002077 0.000000174 0.000000364 13 1 -0.000003039 0.000002330 0.000004231 14 1 -0.000001462 -0.000002255 0.000012640 15 8 0.000003165 -0.000006528 0.000005952 16 8 -0.000005026 -0.000006734 0.000015972 17 16 0.000012417 0.000022155 -0.000023902 18 1 -0.000000471 0.000003357 -0.000001094 19 1 0.000001632 0.000003699 -0.000001172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031099 RMS 0.000010735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021801 RMS 0.000005267 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 26 27 28 29 DE= -1.27D-07 DEPred=-9.72D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 8.20D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00419 0.01054 0.01461 0.01628 Eigenvalues --- 0.01991 0.02045 0.02116 0.02127 0.02143 Eigenvalues --- 0.02394 0.04312 0.04526 0.05701 0.06326 Eigenvalues --- 0.06720 0.10170 0.11308 0.11415 0.12197 Eigenvalues --- 0.12966 0.15166 0.16001 0.16004 0.16030 Eigenvalues --- 0.18332 0.19185 0.19797 0.21892 0.22010 Eigenvalues --- 0.22672 0.24582 0.26706 0.29780 0.31367 Eigenvalues --- 0.32098 0.32285 0.34698 0.34861 0.34897 Eigenvalues --- 0.34941 0.35203 0.37107 0.39800 0.41204 Eigenvalues --- 0.42139 0.44220 0.45620 0.45885 0.58255 Eigenvalues --- 0.94958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.73726322D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68917 -1.20799 0.41857 0.17033 -0.07008 Iteration 1 RMS(Cart)= 0.00109927 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63340 -0.00001 -0.00001 -0.00003 -0.00004 2.63336 R2 2.64558 0.00001 0.00001 0.00002 0.00003 2.64560 R3 2.05652 0.00000 0.00000 -0.00001 0.00000 2.05652 R4 2.65763 0.00001 0.00003 -0.00002 0.00001 2.65764 R5 2.05949 0.00000 0.00000 -0.00001 0.00000 2.05949 R6 2.65463 0.00001 0.00001 -0.00002 -0.00002 2.65461 R7 2.84454 0.00000 0.00000 -0.00003 -0.00003 2.84451 R8 2.66235 0.00002 0.00001 0.00006 0.00007 2.66242 R9 2.81645 0.00001 0.00001 0.00003 0.00004 2.81649 R10 2.63298 -0.00001 -0.00002 -0.00002 -0.00004 2.63294 R11 2.05760 0.00000 -0.00001 0.00001 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10123 0.00000 -0.00002 0.00001 0.00000 2.10123 R14 2.69690 0.00000 0.00005 -0.00001 0.00004 2.69694 R15 2.09963 0.00000 0.00000 -0.00002 -0.00001 2.09962 R16 2.09686 -0.00001 -0.00001 -0.00002 -0.00003 2.09682 R17 3.44483 0.00001 0.00001 0.00002 0.00003 3.44487 R18 2.09404 0.00000 0.00002 0.00002 0.00003 2.09407 R19 3.18858 -0.00001 -0.00005 -0.00005 -0.00010 3.18848 R20 2.76644 0.00002 0.00004 0.00003 0.00007 2.76651 A1 2.08947 0.00000 -0.00001 0.00000 -0.00001 2.08946 A2 2.09724 0.00000 0.00002 0.00001 0.00003 2.09727 A3 2.09647 0.00000 -0.00001 -0.00002 -0.00002 2.09645 A4 2.10882 0.00000 0.00001 0.00001 0.00001 2.10883 A5 2.08578 0.00000 0.00001 0.00002 0.00003 2.08580 A6 2.08859 0.00000 -0.00001 -0.00003 -0.00004 2.08855 A7 2.08622 0.00000 0.00000 0.00002 0.00002 2.08624 A8 2.03643 0.00001 0.00002 0.00000 0.00002 2.03645 A9 2.16018 -0.00001 -0.00002 -0.00002 -0.00004 2.16014 A10 2.08052 -0.00001 -0.00003 -0.00002 -0.00004 2.08048 A11 2.14511 0.00001 0.00015 0.00007 0.00021 2.14532 A12 2.05737 0.00000 -0.00012 -0.00005 -0.00017 2.05721 A13 2.10864 0.00000 0.00002 0.00000 0.00002 2.10866 A14 2.08780 0.00000 -0.00002 0.00000 -0.00002 2.08778 A15 2.08674 0.00000 0.00000 0.00001 0.00001 2.08674 A16 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A17 2.09486 -0.00001 -0.00001 -0.00002 -0.00003 2.09483 A18 2.09562 0.00000 0.00001 0.00002 0.00003 2.09565 A19 1.92872 0.00000 0.00003 0.00000 0.00003 1.92874 A20 2.00194 0.00000 -0.00006 -0.00011 -0.00018 2.00176 A21 1.95168 0.00000 0.00004 0.00001 0.00006 1.95174 A22 1.88211 0.00000 -0.00004 0.00014 0.00010 1.88222 A23 1.90900 0.00000 0.00006 -0.00003 0.00003 1.90903 A24 1.78357 0.00000 -0.00002 -0.00001 -0.00003 1.78354 A25 1.91353 0.00000 -0.00002 -0.00001 -0.00003 1.91350 A26 1.98373 -0.00001 0.00022 0.00010 0.00031 1.98404 A27 1.93669 0.00001 -0.00011 -0.00003 -0.00015 1.93654 A28 1.87501 0.00000 0.00003 -0.00001 0.00002 1.87503 A29 1.85354 0.00000 -0.00002 0.00000 -0.00002 1.85352 A30 1.89585 0.00000 -0.00011 -0.00005 -0.00016 1.89569 A31 2.05628 0.00000 0.00003 -0.00009 -0.00006 2.05621 A32 1.69609 0.00000 0.00027 0.00007 0.00034 1.69643 A33 1.87803 -0.00001 -0.00015 -0.00007 -0.00023 1.87781 A34 1.91655 0.00000 -0.00006 -0.00003 -0.00009 1.91647 D1 0.00344 0.00000 -0.00003 0.00000 -0.00004 0.00340 D2 -3.13591 0.00000 -0.00003 -0.00003 -0.00006 -3.13597 D3 -3.14091 0.00000 -0.00002 0.00003 0.00001 -3.14090 D4 0.00293 0.00000 -0.00002 0.00001 -0.00001 0.00292 D5 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00177 D6 3.13773 0.00000 0.00002 -0.00004 -0.00002 3.13771 D7 -3.14062 0.00000 -0.00001 -0.00004 -0.00004 -3.14066 D8 -0.00111 0.00000 0.00001 -0.00008 -0.00007 -0.00118 D9 -0.00344 0.00000 0.00000 0.00005 0.00005 -0.00339 D10 -3.11733 0.00000 0.00002 0.00003 0.00005 -3.11728 D11 3.13591 0.00000 0.00000 0.00007 0.00007 3.13598 D12 0.02202 0.00000 0.00002 0.00005 0.00007 0.02209 D13 0.00177 0.00000 0.00006 -0.00009 -0.00003 0.00174 D14 3.12258 0.00000 0.00008 -0.00013 -0.00005 3.12253 D15 3.11359 0.00000 0.00003 -0.00006 -0.00003 3.11356 D16 -0.04879 0.00000 0.00006 -0.00011 -0.00005 -0.04884 D17 1.21246 0.00000 0.00087 0.00073 0.00160 1.21406 D18 -2.93892 0.00000 0.00079 0.00083 0.00162 -2.93730 D19 -0.91855 0.00000 0.00075 0.00075 0.00151 -0.91704 D20 -1.90013 0.00000 0.00089 0.00070 0.00160 -1.89854 D21 0.23166 0.00000 0.00081 0.00081 0.00162 0.23328 D22 2.25204 0.00000 0.00077 0.00073 0.00150 2.25354 D23 -0.00016 0.00000 -0.00009 0.00009 0.00000 -0.00016 D24 -3.13871 0.00000 -0.00001 -0.00002 -0.00003 -3.13874 D25 -3.12201 0.00000 -0.00012 0.00013 0.00001 -3.12200 D26 0.02263 0.00000 -0.00004 0.00003 -0.00002 0.02261 D27 -1.69098 0.00000 -0.00127 -0.00065 -0.00192 -1.69289 D28 0.40753 0.00000 -0.00110 -0.00061 -0.00170 0.40583 D29 2.55024 0.00000 -0.00117 -0.00062 -0.00179 2.54846 D30 1.43008 0.00000 -0.00124 -0.00069 -0.00193 1.42815 D31 -2.75459 0.00000 -0.00107 -0.00065 -0.00172 -2.75631 D32 -0.61188 0.00000 -0.00114 -0.00067 -0.00180 -0.61368 D33 0.00015 0.00000 0.00006 -0.00004 0.00002 0.00017 D34 -3.13935 0.00000 0.00004 0.00000 0.00004 -3.13931 D35 3.13870 0.00000 -0.00002 0.00006 0.00004 3.13875 D36 -0.00080 0.00000 -0.00004 0.00010 0.00007 -0.00074 D37 -0.84493 0.00000 -0.00053 -0.00074 -0.00127 -0.84619 D38 1.31196 0.00000 -0.00057 -0.00071 -0.00128 1.31068 D39 -2.96024 0.00000 -0.00053 -0.00069 -0.00122 -2.96146 D40 -0.79934 0.00001 0.00114 0.00057 0.00172 -0.79763 D41 1.18115 0.00000 0.00114 0.00056 0.00170 1.18285 D42 1.32078 0.00000 0.00128 0.00061 0.00189 1.32268 D43 -2.98191 0.00000 0.00128 0.00060 0.00188 -2.98003 D44 -2.96434 0.00000 0.00122 0.00059 0.00180 -2.96254 D45 -0.98385 0.00000 0.00122 0.00057 0.00178 -0.98206 D46 1.06475 0.00000 -0.00038 0.00008 -0.00030 1.06445 D47 -0.88437 0.00001 -0.00031 0.00013 -0.00018 -0.88455 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004330 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.686254D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.175899 0.181146 0.247363 2 6 0 -2.138248 1.105492 0.143699 3 6 0 -0.818568 0.683474 -0.097555 4 6 0 -0.543587 -0.687582 -0.231501 5 6 0 -1.599330 -1.614209 -0.123114 6 6 0 -2.903672 -1.185648 0.114147 7 1 0 0.399385 2.200113 0.846545 8 1 0 -4.193258 0.519695 0.433592 9 1 0 -2.353177 2.168295 0.253213 10 6 0 0.233833 1.757863 -0.160123 11 6 0 0.821517 -1.216320 -0.511285 12 1 0 -1.393467 -2.678716 -0.223144 13 1 0 -3.710039 -1.912455 0.197859 14 1 0 0.932641 -1.404844 -1.599083 15 8 0 1.498266 1.325411 -0.661099 16 8 0 2.156175 -0.009077 1.448473 17 16 0 2.161144 -0.084604 -0.013543 18 1 0 -0.039350 2.562522 -0.875923 19 1 0 0.978757 -2.192378 -0.010733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393515 0.000000 3 C 2.434813 1.406363 0.000000 4 C 2.813017 2.428751 1.404760 0.000000 5 C 2.417876 2.785390 2.426848 1.408893 0.000000 6 C 1.399993 2.415796 2.808220 2.436708 1.393293 7 H 4.149447 2.851626 2.162158 3.223377 4.414086 8 H 1.088263 2.156447 3.420157 3.901278 3.404693 9 H 2.150737 1.089834 2.163968 3.415494 3.875209 10 C 3.778672 2.478843 1.505249 2.567037 3.838324 11 C 4.302069 3.818380 2.543672 1.490420 2.483846 12 H 3.402536 3.874210 3.413298 2.164944 1.088834 13 H 2.161231 3.403155 3.897014 3.422146 2.155706 14 H 4.775440 4.332370 3.111654 2.136350 2.938229 15 O 4.897190 3.730991 2.469288 2.899285 4.304171 16 O 5.468992 4.624583 3.423292 3.251368 4.376089 17 S 5.350021 4.463835 3.078260 2.779686 4.061140 18 H 4.095200 2.750988 2.178040 3.351523 4.521652 19 H 4.791805 4.540431 3.392409 2.151902 2.644511 6 7 8 9 10 6 C 0.000000 7 H 4.786437 0.000000 8 H 2.161775 4.907821 0.000000 9 H 3.401664 2.815964 2.477159 0.000000 10 C 4.310850 1.111923 4.635159 2.651778 0.000000 11 C 3.777452 3.700529 5.390224 4.703059 3.051959 12 H 2.150287 5.306744 4.301159 4.964018 4.726025 13 H 1.088799 5.849904 2.490868 4.300774 5.399399 14 H 4.207196 4.388755 5.840416 5.195664 3.544243 15 O 5.126742 2.060493 5.851579 4.047226 1.427159 16 O 5.363469 2.886027 6.451735 5.148190 3.066767 17 S 5.184686 3.010561 6.398714 5.052307 2.670337 18 H 4.820099 1.814035 4.810709 2.604641 1.111069 19 H 4.012774 4.512713 5.856834 5.494263 4.022640 11 12 13 14 15 11 C 0.000000 12 H 2.669790 0.000000 13 H 4.639233 2.476066 0.000000 14 H 1.109592 2.987764 5.004112 0.000000 15 O 2.634546 4.958523 6.192578 2.941775 0.000000 16 O 2.660714 4.745654 6.292801 3.568305 2.581472 17 S 1.822945 4.405520 6.152765 2.401289 1.687269 18 H 3.892776 5.452552 5.886627 4.148219 1.985159 19 H 1.108136 2.430862 4.701773 1.773469 3.614928 16 17 18 19 16 O 0.000000 17 S 1.463974 0.000000 18 H 4.103203 3.548683 0.000000 19 H 2.877916 2.416766 4.939045 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059278 0.528501 -0.272548 2 6 0 1.917739 1.319759 -0.159925 3 6 0 0.662632 0.741190 0.100502 4 6 0 0.559031 -0.652304 0.244689 5 6 0 1.718745 -1.443645 0.127119 6 6 0 2.957880 -0.860432 -0.129147 7 1 0 -0.743146 2.091523 -0.835083 8 1 0 4.025238 0.987636 -0.473622 9 1 0 1.999736 2.400136 -0.277400 10 6 0 -0.512396 1.679297 0.171493 11 6 0 -0.727633 -1.342095 0.544752 12 1 0 1.645837 -2.524666 0.235002 13 1 0 3.845977 -1.483771 -0.219780 14 1 0 -0.801489 -1.535792 1.634807 15 8 0 -1.708207 1.098792 0.690950 16 8 0 -2.223884 -0.319621 -1.403370 17 16 0 -2.201607 -0.385793 0.058938 18 1 0 -0.330876 2.515891 0.879754 19 1 0 -0.770484 -2.333248 0.051048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483858 0.7370333 0.6157047 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 343.1256765075 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000074 0.000028 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) = -0.780082607331E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001706 0.000013269 0.000002614 2 6 -0.000017596 -0.000002300 0.000001096 3 6 0.000005667 -0.000001214 -0.000000395 4 6 0.000006323 0.000010078 0.000000092 5 6 -0.000014759 -0.000003117 -0.000000436 6 6 0.000010557 -0.000011981 -0.000002671 7 1 0.000000980 0.000000579 -0.000001015 8 1 -0.000001030 -0.000001707 -0.000002328 9 1 0.000000718 0.000001530 -0.000000008 10 6 0.000013969 -0.000009886 -0.000001220 11 6 -0.000000443 -0.000011718 -0.000009319 12 1 0.000001962 0.000000751 0.000001225 13 1 -0.000001274 0.000001485 0.000002414 14 1 -0.000000348 -0.000000472 0.000006546 15 8 -0.000010592 0.000000006 0.000002729 16 8 -0.000002181 -0.000003812 -0.000000527 17 16 0.000005983 0.000010588 0.000001893 18 1 -0.000000717 0.000006307 -0.000000358 19 1 0.000001072 0.000001613 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017596 RMS 0.000006061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013357 RMS 0.000002926 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 26 27 28 29 30 DE= -3.40D-08 DEPred=-1.69D-08 R= 2.02D+00 Trust test= 2.02D+00 RLast= 7.70D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00035 0.00476 0.00964 0.01461 0.01606 Eigenvalues --- 0.01992 0.02041 0.02101 0.02126 0.02143 Eigenvalues --- 0.02427 0.04313 0.04518 0.05723 0.06394 Eigenvalues --- 0.06819 0.10175 0.10995 0.11421 0.11980 Eigenvalues --- 0.12578 0.15113 0.15997 0.16009 0.16028 Eigenvalues --- 0.18224 0.18855 0.19456 0.21661 0.22002 Eigenvalues --- 0.22655 0.24579 0.26871 0.29658 0.31257 Eigenvalues --- 0.32155 0.32256 0.34700 0.34874 0.34901 Eigenvalues --- 0.34941 0.35207 0.37225 0.39730 0.41336 Eigenvalues --- 0.42537 0.44437 0.44892 0.45911 0.57643 Eigenvalues --- 0.95390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.81108976D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.71548 -0.74469 -0.17542 0.22961 -0.02498 Iteration 1 RMS(Cart)= 0.00082686 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 0.00000 -0.00002 -0.00001 -0.00003 2.63333 R2 2.64560 0.00001 0.00003 0.00001 0.00004 2.64564 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65764 0.00001 0.00001 0.00004 0.00005 2.65769 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65461 0.00000 -0.00001 -0.00001 -0.00002 2.65459 R7 2.84451 0.00000 -0.00002 0.00002 0.00001 2.84452 R8 2.66242 0.00001 0.00005 -0.00001 0.00005 2.66247 R9 2.81649 0.00000 0.00004 0.00000 0.00003 2.81652 R10 2.63294 -0.00001 -0.00002 -0.00002 -0.00004 2.63291 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10123 0.00000 0.00001 0.00000 0.00000 2.10123 R14 2.69694 -0.00001 -0.00002 -0.00001 -0.00003 2.69691 R15 2.09962 0.00000 0.00001 0.00000 0.00001 2.09963 R16 2.09682 -0.00001 -0.00003 0.00000 -0.00003 2.09679 R17 3.44487 0.00000 0.00002 0.00001 0.00003 3.44490 R18 2.09407 0.00000 0.00002 0.00000 0.00002 2.09410 R19 3.18848 0.00000 0.00004 -0.00004 0.00000 3.18847 R20 2.76651 0.00000 0.00003 0.00000 0.00003 2.76655 A1 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A2 2.09727 0.00000 0.00002 0.00001 0.00003 2.09731 A3 2.09645 0.00000 -0.00001 -0.00001 -0.00002 2.09643 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08580 0.00000 0.00002 0.00000 0.00002 2.08583 A6 2.08855 0.00000 -0.00002 0.00000 -0.00002 2.08853 A7 2.08624 0.00000 0.00002 0.00000 0.00002 2.08625 A8 2.03645 0.00000 0.00003 0.00002 0.00005 2.03650 A9 2.16014 0.00000 -0.00006 -0.00001 -0.00007 2.16007 A10 2.08048 0.00000 -0.00003 0.00000 -0.00003 2.08045 A11 2.14532 0.00000 0.00014 0.00001 0.00015 2.14547 A12 2.05721 0.00000 -0.00011 -0.00001 -0.00012 2.05708 A13 2.10866 0.00000 0.00001 0.00000 0.00002 2.10868 A14 2.08778 0.00000 -0.00001 -0.00002 -0.00003 2.08775 A15 2.08674 0.00000 0.00000 0.00001 0.00001 2.08675 A16 2.09270 0.00000 0.00000 0.00000 0.00001 2.09271 A17 2.09483 0.00000 -0.00002 -0.00001 -0.00003 2.09480 A18 2.09565 0.00000 0.00002 0.00001 0.00003 2.09568 A19 1.92874 0.00000 -0.00001 0.00001 0.00000 1.92875 A20 2.00176 0.00000 -0.00014 -0.00003 -0.00017 2.00159 A21 1.95174 0.00000 0.00005 0.00004 0.00009 1.95183 A22 1.88222 0.00000 0.00012 -0.00002 0.00010 1.88231 A23 1.90903 0.00000 -0.00001 -0.00002 -0.00003 1.90900 A24 1.78354 0.00000 -0.00001 0.00002 0.00001 1.78355 A25 1.91350 0.00000 -0.00003 0.00001 -0.00002 1.91348 A26 1.98404 0.00000 0.00020 0.00000 0.00020 1.98425 A27 1.93654 0.00000 -0.00009 0.00000 -0.00009 1.93645 A28 1.87503 0.00000 0.00002 -0.00001 0.00001 1.87504 A29 1.85352 0.00000 -0.00001 0.00001 -0.00001 1.85351 A30 1.89569 0.00000 -0.00010 0.00000 -0.00010 1.89559 A31 2.05621 0.00000 -0.00013 -0.00003 -0.00016 2.05606 A32 1.69643 0.00000 0.00017 0.00000 0.00017 1.69660 A33 1.87781 -0.00001 -0.00012 -0.00002 -0.00014 1.87767 A34 1.91647 0.00000 -0.00007 -0.00001 -0.00007 1.91639 D1 0.00340 0.00000 -0.00003 0.00003 0.00000 0.00340 D2 -3.13597 0.00000 0.00000 0.00000 0.00000 -3.13597 D3 -3.14090 0.00000 0.00001 0.00003 0.00003 -3.14087 D4 0.00292 0.00000 0.00004 -0.00001 0.00003 0.00295 D5 -0.00177 0.00000 -0.00003 -0.00005 -0.00008 -0.00185 D6 3.13771 0.00000 -0.00006 -0.00002 -0.00008 3.13763 D7 -3.14066 0.00000 -0.00006 -0.00005 -0.00011 -3.14077 D8 -0.00118 0.00000 -0.00010 -0.00001 -0.00011 -0.00129 D9 -0.00339 0.00000 0.00008 0.00000 0.00009 -0.00330 D10 -3.11728 0.00000 0.00014 -0.00001 0.00013 -3.11715 D11 3.13598 0.00000 0.00005 0.00004 0.00009 3.13607 D12 0.02209 0.00000 0.00010 0.00003 0.00013 0.02222 D13 0.00174 0.00000 -0.00008 -0.00002 -0.00010 0.00164 D14 3.12253 0.00000 -0.00010 -0.00002 -0.00011 3.12241 D15 3.11356 0.00000 -0.00014 -0.00001 -0.00014 3.11342 D16 -0.04884 0.00000 -0.00015 0.00000 -0.00016 -0.04900 D17 1.21406 0.00000 0.00121 0.00017 0.00138 1.21544 D18 -2.93730 0.00000 0.00127 0.00013 0.00139 -2.93591 D19 -0.91704 0.00000 0.00120 0.00016 0.00136 -0.91568 D20 -1.89854 0.00000 0.00127 0.00016 0.00143 -1.89711 D21 0.23328 0.00000 0.00132 0.00012 0.00144 0.23472 D22 2.25354 0.00000 0.00125 0.00015 0.00141 2.25495 D23 -0.00016 0.00000 0.00002 0.00000 0.00002 -0.00014 D24 -3.13874 0.00000 0.00005 0.00002 0.00007 -3.13867 D25 -3.12200 0.00000 0.00004 0.00000 0.00003 -3.12196 D26 0.02261 0.00000 0.00006 0.00002 0.00008 0.02269 D27 -1.69289 0.00000 -0.00122 -0.00007 -0.00129 -1.69419 D28 0.40583 0.00000 -0.00108 -0.00008 -0.00116 0.40467 D29 2.54846 0.00000 -0.00114 -0.00008 -0.00122 2.54724 D30 1.42815 0.00000 -0.00124 -0.00007 -0.00131 1.42685 D31 -2.75631 0.00000 -0.00110 -0.00008 -0.00117 -2.75748 D32 -0.61368 0.00000 -0.00115 -0.00008 -0.00123 -0.61491 D33 0.00017 0.00000 0.00003 0.00004 0.00007 0.00024 D34 -3.13931 0.00000 0.00007 0.00000 0.00007 -3.13924 D35 3.13875 0.00000 0.00001 0.00002 0.00002 3.13877 D36 -0.00074 0.00000 0.00004 -0.00002 0.00002 -0.00071 D37 -0.84619 0.00000 -0.00110 -0.00015 -0.00125 -0.84744 D38 1.31068 0.00000 -0.00111 -0.00017 -0.00128 1.30940 D39 -2.96146 0.00000 -0.00109 -0.00019 -0.00128 -2.96274 D40 -0.79763 0.00000 0.00108 0.00004 0.00113 -0.79650 D41 1.18285 0.00000 0.00105 0.00003 0.00107 1.18392 D42 1.32268 0.00000 0.00119 0.00004 0.00124 1.32391 D43 -2.98003 0.00000 0.00116 0.00003 0.00118 -2.97885 D44 -2.96254 0.00000 0.00113 0.00005 0.00118 -2.96136 D45 -0.98206 0.00000 0.00110 0.00003 0.00113 -0.98093 D46 1.06445 0.00000 -0.00003 0.00007 0.00004 1.06449 D47 -0.88455 0.00001 0.00004 0.00010 0.00014 -0.88441 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000827 0.001200 YES Predicted change in Energy=-7.790288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176087 0.181178 0.246935 2 6 0 -2.138435 1.105525 0.143505 3 6 0 -0.818665 0.683511 -0.097403 4 6 0 -0.543627 -0.687524 -0.231338 5 6 0 -1.599412 -1.614165 -0.123167 6 6 0 -2.903790 -1.185632 0.113834 7 1 0 0.400129 2.199027 0.847433 8 1 0 -4.193514 0.519687 0.432862 9 1 0 -2.353385 2.168336 0.252925 10 6 0 0.233821 1.757846 -0.159581 11 6 0 0.821472 -1.216437 -0.510903 12 1 0 -1.393493 -2.678667 -0.223130 13 1 0 -3.710172 -1.912434 0.197445 14 1 0 0.932274 -1.406225 -1.598497 15 8 0 1.497750 1.325559 -0.661925 16 8 0 2.157699 -0.008502 1.447213 17 16 0 2.161378 -0.084302 -0.014811 18 1 0 -0.039675 2.563325 -0.874347 19 1 0 0.978856 -2.191927 -0.009264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393499 0.000000 3 C 2.434820 1.406387 0.000000 4 C 2.813047 2.428774 1.404749 0.000000 5 C 2.417878 2.785386 2.426839 1.408917 0.000000 6 C 1.400011 2.415792 2.808214 2.436724 1.393273 7 H 4.149896 2.852291 2.162166 3.222824 4.413690 8 H 1.088262 2.156452 3.420179 3.901307 3.404682 9 H 2.150738 1.089837 2.163978 3.415505 3.875208 10 C 3.778705 2.478907 1.505253 2.566984 3.838298 11 C 4.302107 3.818483 2.543784 1.490437 2.483789 12 H 3.402546 3.874206 3.413280 2.164946 1.088834 13 H 2.161228 3.403138 3.897009 3.422173 2.155705 14 H 4.775364 4.332750 3.112245 2.136338 2.937563 15 O 4.896978 3.730814 2.469147 2.899160 4.304028 16 O 5.470459 4.625741 3.423955 3.252041 4.377230 17 S 5.350470 4.464207 3.078476 2.779894 4.061498 18 H 4.094995 2.750635 2.178111 3.351932 4.521999 19 H 4.791745 4.540268 3.392196 2.151860 2.644665 6 7 8 9 10 6 C 0.000000 7 H 4.786435 0.000000 8 H 2.161778 4.908524 0.000000 9 H 3.401676 2.817129 2.477195 0.000000 10 C 4.310849 1.111924 4.635226 2.651847 0.000000 11 C 3.777410 3.699730 5.390261 4.703174 3.052068 12 H 2.150278 5.306136 4.301153 4.964017 4.725975 13 H 1.088799 5.849886 2.490834 4.300772 5.399398 14 H 4.206676 4.389031 5.840314 5.196231 3.545373 15 O 5.126542 2.060553 5.851365 4.047031 1.427144 16 O 5.364905 2.884783 6.453356 5.149255 3.066444 17 S 5.185113 3.009826 6.399208 5.052638 2.670196 18 H 4.820201 1.814019 4.810367 2.603845 1.111075 19 H 4.012820 4.511023 5.856769 5.494039 4.022235 11 12 13 14 15 11 C 0.000000 12 H 2.669644 0.000000 13 H 4.639178 2.476085 0.000000 14 H 1.109576 2.986626 5.003395 0.000000 15 O 2.634749 4.958392 6.192380 2.942716 0.000000 16 O 2.660607 4.746662 6.294346 3.568144 2.581418 17 S 1.822960 4.405818 6.153228 2.401299 1.687267 18 H 3.893619 5.453017 5.886740 4.150471 1.985161 19 H 1.108148 2.431192 4.701897 1.773460 3.614958 16 17 18 19 16 O 0.000000 17 S 1.463993 0.000000 18 H 4.102730 3.548714 0.000000 19 H 2.877211 2.416706 4.939453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059569 0.528541 -0.272118 2 6 0 1.918001 1.319764 -0.159747 3 6 0 0.662783 0.741131 0.100138 4 6 0 0.559134 -0.652369 0.244134 5 6 0 1.718920 -1.443682 0.126800 6 6 0 2.958112 -0.860437 -0.129011 7 1 0 -0.743630 2.090330 -0.836144 8 1 0 4.025617 0.987689 -0.472737 9 1 0 2.000010 2.400168 -0.276989 10 6 0 -0.512351 1.679142 0.170736 11 6 0 -0.727524 -1.342393 0.543765 12 1 0 1.645964 -2.524720 0.234477 13 1 0 3.846246 -1.483741 -0.219529 14 1 0 -0.801015 -1.537442 1.633587 15 8 0 -1.707707 1.098787 0.691363 16 8 0 -2.225220 -0.319203 -1.402725 17 16 0 -2.201775 -0.385668 0.059570 18 1 0 -0.330720 2.516499 0.878076 19 1 0 -0.770533 -2.332948 0.048847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488345 0.7369182 0.6155877 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 343.1214102711 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000051 0.000018 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) = -0.780082706102E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001871 0.000003966 0.000000765 2 6 0.000000086 -0.000002027 -0.000000771 3 6 0.000000101 0.000001013 -0.000000799 4 6 0.000001571 0.000005530 0.000001061 5 6 -0.000003860 -0.000001300 0.000000863 6 6 0.000001736 -0.000002789 -0.000001261 7 1 -0.000000948 0.000001370 0.000000297 8 1 -0.000000057 -0.000000374 -0.000000431 9 1 0.000000929 -0.000000346 0.000000178 10 6 0.000000796 -0.000004415 -0.000000950 11 6 -0.000000251 -0.000001245 -0.000001367 12 1 0.000000370 -0.000000237 -0.000000219 13 1 -0.000000353 0.000000234 0.000000484 14 1 0.000000357 0.000000303 0.000000149 15 8 -0.000001997 -0.000001466 -0.000000411 16 8 0.000000024 -0.000000149 -0.000004900 17 16 0.000000195 0.000001362 0.000005692 18 1 -0.000000741 0.000000237 0.000001619 19 1 0.000000171 0.000000334 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005692 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004901 RMS 0.000000984 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 23 24 25 26 27 28 29 30 31 DE= -9.88D-09 DEPred=-7.79D-09 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.84D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 0 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00032 0.00392 0.01017 0.01463 0.01588 Eigenvalues --- 0.01986 0.02031 0.02088 0.02125 0.02142 Eigenvalues --- 0.02455 0.04313 0.04395 0.05711 0.06362 Eigenvalues --- 0.06836 0.10182 0.11011 0.11430 0.11939 Eigenvalues --- 0.12512 0.15069 0.15996 0.16016 0.16029 Eigenvalues --- 0.18166 0.18923 0.19368 0.21628 0.22002 Eigenvalues --- 0.22665 0.24574 0.26614 0.29544 0.31160 Eigenvalues --- 0.32211 0.32287 0.34763 0.34884 0.34912 Eigenvalues --- 0.34945 0.35370 0.37204 0.39822 0.40412 Eigenvalues --- 0.41881 0.44221 0.44929 0.45899 0.58145 Eigenvalues --- 0.95767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.57088193D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01861 0.06769 -0.15622 0.10064 -0.03072 Iteration 1 RMS(Cart)= 0.00005777 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00000 0.00000 0.00000 -0.00001 2.63332 R2 2.64564 0.00000 0.00000 0.00000 0.00001 2.64564 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65769 0.00000 0.00000 0.00000 0.00000 2.65768 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65459 0.00000 0.00000 0.00000 -0.00001 2.65458 R7 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R8 2.66247 0.00000 0.00000 0.00000 0.00001 2.66248 R9 2.81652 0.00000 0.00000 0.00000 0.00001 2.81652 R10 2.63291 0.00000 0.00000 0.00000 0.00000 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R14 2.69691 0.00000 -0.00001 0.00000 -0.00001 2.69690 R15 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R16 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R17 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R18 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R19 3.18847 0.00000 0.00001 -0.00001 0.00001 3.18848 R20 2.76655 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A3 2.09643 0.00000 0.00000 0.00000 0.00000 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08583 0.00000 0.00000 0.00000 0.00001 2.08583 A6 2.08853 0.00000 0.00000 0.00000 -0.00001 2.08852 A7 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A8 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A9 2.16007 0.00000 -0.00001 0.00000 -0.00001 2.16006 A10 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A11 2.14547 0.00000 0.00001 0.00000 0.00001 2.14548 A12 2.05708 0.00000 0.00000 0.00000 -0.00001 2.05708 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08775 0.00000 0.00000 0.00000 0.00000 2.08775 A15 2.08675 0.00000 0.00000 0.00000 0.00000 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09480 0.00000 0.00000 0.00000 0.00000 2.09479 A18 2.09568 0.00000 0.00000 0.00000 0.00001 2.09568 A19 1.92875 0.00000 0.00000 0.00000 0.00000 1.92874 A20 2.00159 0.00000 -0.00001 -0.00001 -0.00002 2.00157 A21 1.95183 0.00000 0.00001 0.00000 0.00000 1.95183 A22 1.88231 0.00000 0.00002 0.00001 0.00002 1.88234 A23 1.90900 0.00000 -0.00001 -0.00001 -0.00002 1.90898 A24 1.78355 0.00000 0.00000 0.00001 0.00001 1.78356 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.98425 0.00000 0.00001 0.00000 0.00001 1.98425 A27 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A28 1.87504 0.00000 0.00000 0.00000 0.00000 1.87504 A29 1.85351 0.00000 0.00000 0.00000 0.00000 1.85351 A30 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A31 2.05606 0.00000 -0.00002 -0.00001 -0.00003 2.05603 A32 1.69660 0.00000 0.00000 0.00000 -0.00001 1.69659 A33 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A34 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91639 D1 0.00340 0.00000 0.00001 -0.00001 0.00000 0.00340 D2 -3.13597 0.00000 0.00000 0.00001 0.00001 -3.13596 D3 -3.14087 0.00000 0.00001 -0.00001 0.00001 -3.14086 D4 0.00295 0.00000 0.00000 0.00001 0.00002 0.00297 D5 -0.00185 0.00000 -0.00001 0.00001 0.00000 -0.00185 D6 3.13763 0.00000 -0.00001 0.00000 -0.00001 3.13762 D7 -3.14077 0.00000 -0.00002 0.00001 -0.00001 -3.14078 D8 -0.00129 0.00000 -0.00002 -0.00001 -0.00002 -0.00131 D9 -0.00330 0.00000 0.00001 0.00000 0.00001 -0.00329 D10 -3.11715 0.00000 0.00001 0.00001 0.00002 -3.11713 D11 3.13607 0.00000 0.00002 -0.00002 0.00000 3.13606 D12 0.02222 0.00000 0.00002 -0.00001 0.00001 0.02223 D13 0.00164 0.00000 -0.00002 0.00001 -0.00001 0.00164 D14 3.12241 0.00000 -0.00003 0.00001 -0.00002 3.12240 D15 3.11342 0.00000 -0.00002 0.00000 -0.00002 3.11339 D16 -0.04900 0.00000 -0.00003 0.00000 -0.00003 -0.04903 D17 1.21544 0.00000 0.00010 0.00000 0.00010 1.21554 D18 -2.93591 0.00000 0.00011 0.00001 0.00012 -2.93579 D19 -0.91568 0.00000 0.00011 0.00002 0.00012 -0.91556 D20 -1.89711 0.00000 0.00010 0.00002 0.00011 -1.89700 D21 0.23472 0.00000 0.00011 0.00002 0.00013 0.23485 D22 2.25495 0.00000 0.00011 0.00003 0.00014 2.25509 D23 -0.00014 0.00000 0.00002 -0.00001 0.00000 -0.00014 D24 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 D25 -3.12196 0.00000 0.00003 -0.00001 0.00001 -3.12195 D26 0.02269 0.00000 0.00001 0.00000 0.00001 0.02270 D27 -1.69419 0.00000 -0.00005 -0.00001 -0.00006 -1.69424 D28 0.40467 0.00000 -0.00004 -0.00001 -0.00006 0.40461 D29 2.54724 0.00000 -0.00004 -0.00001 -0.00006 2.54718 D30 1.42685 0.00000 -0.00006 -0.00001 -0.00007 1.42678 D31 -2.75748 0.00000 -0.00005 -0.00001 -0.00007 -2.75755 D32 -0.61491 0.00000 -0.00005 -0.00001 -0.00007 -0.61498 D33 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D34 -3.13924 0.00000 0.00000 0.00002 0.00001 -3.13923 D35 3.13877 0.00000 0.00001 -0.00001 0.00000 3.13877 D36 -0.00071 0.00000 0.00001 0.00000 0.00001 -0.00070 D37 -0.84744 0.00000 -0.00010 -0.00003 -0.00013 -0.84757 D38 1.30940 0.00000 -0.00010 -0.00003 -0.00013 1.30927 D39 -2.96274 0.00000 -0.00010 -0.00003 -0.00014 -2.96288 D40 -0.79650 0.00000 0.00004 0.00001 0.00005 -0.79645 D41 1.18392 0.00000 0.00004 0.00000 0.00004 1.18396 D42 1.32391 0.00000 0.00005 0.00001 0.00005 1.32396 D43 -2.97885 0.00000 0.00004 0.00000 0.00004 -2.97881 D44 -2.96136 0.00000 0.00004 0.00001 0.00005 -2.96131 D45 -0.98093 0.00000 0.00004 0.00000 0.00004 -0.98090 D46 1.06449 0.00000 0.00003 0.00001 0.00004 1.06453 D47 -0.88441 0.00000 0.00003 0.00002 0.00005 -0.88436 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.487017D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,17) 1.823 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7167 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1667 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8269 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5335 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.683 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7628 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.201 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9266 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8621 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8183 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6192 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5623 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.023 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5091 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.8314 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.8486 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3774 -DE/DX = 0.0 ! ! A24 A(15,10,18) 102.19 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6345 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.6889 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.9503 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.4319 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1983 -DE/DX = 0.0 ! ! A30 A(17,11,19) 108.6094 -DE/DX = 0.0 ! ! A31 A(10,15,17) 117.8033 -DE/DX = 0.0 ! ! A32 A(11,17,15) 97.2079 -DE/DX = 0.0 ! ! A33 A(11,17,16) 107.5825 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.195 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6777 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9584 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.169 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7729 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9529 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1891 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5995 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2729 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9012 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8073 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6398 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -168.2151 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -52.4646 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.6966 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 13.4485 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 129.199 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.008 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8326 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8753 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3001 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.0697 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 23.1858 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 145.9461 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7524 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -157.9921 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -35.2318 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0135 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8655 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8382 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0408 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) -48.5549 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 75.0229 -DE/DX = 0.0 ! ! D39 D(18,10,15,17) -169.7526 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) -45.6361 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) 67.8338 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 75.8546 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -170.6755 -DE/DX = 0.0 ! ! D44 D(19,11,17,15) -169.6733 -DE/DX = 0.0 ! ! D45 D(19,11,17,16) -56.2034 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.9907 -DE/DX = 0.0 ! ! D47 D(10,15,17,16) -50.6728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.176087 0.181178 0.246935 2 6 0 -2.138435 1.105525 0.143505 3 6 0 -0.818665 0.683511 -0.097403 4 6 0 -0.543627 -0.687524 -0.231338 5 6 0 -1.599412 -1.614165 -0.123167 6 6 0 -2.903790 -1.185632 0.113834 7 1 0 0.400129 2.199027 0.847433 8 1 0 -4.193514 0.519687 0.432862 9 1 0 -2.353385 2.168336 0.252925 10 6 0 0.233821 1.757846 -0.159581 11 6 0 0.821472 -1.216437 -0.510903 12 1 0 -1.393493 -2.678667 -0.223130 13 1 0 -3.710172 -1.912434 0.197445 14 1 0 0.932274 -1.406225 -1.598497 15 8 0 1.497750 1.325559 -0.661925 16 8 0 2.157699 -0.008502 1.447213 17 16 0 2.161378 -0.084302 -0.014811 18 1 0 -0.039675 2.563325 -0.874347 19 1 0 0.978856 -2.191927 -0.009264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393499 0.000000 3 C 2.434820 1.406387 0.000000 4 C 2.813047 2.428774 1.404749 0.000000 5 C 2.417878 2.785386 2.426839 1.408917 0.000000 6 C 1.400011 2.415792 2.808214 2.436724 1.393273 7 H 4.149896 2.852291 2.162166 3.222824 4.413690 8 H 1.088262 2.156452 3.420179 3.901307 3.404682 9 H 2.150738 1.089837 2.163978 3.415505 3.875208 10 C 3.778705 2.478907 1.505253 2.566984 3.838298 11 C 4.302107 3.818483 2.543784 1.490437 2.483789 12 H 3.402546 3.874206 3.413280 2.164946 1.088834 13 H 2.161228 3.403138 3.897009 3.422173 2.155705 14 H 4.775364 4.332750 3.112245 2.136338 2.937563 15 O 4.896978 3.730814 2.469147 2.899160 4.304028 16 O 5.470459 4.625741 3.423955 3.252041 4.377230 17 S 5.350470 4.464207 3.078476 2.779894 4.061498 18 H 4.094995 2.750635 2.178111 3.351932 4.521999 19 H 4.791745 4.540268 3.392196 2.151860 2.644665 6 7 8 9 10 6 C 0.000000 7 H 4.786435 0.000000 8 H 2.161778 4.908524 0.000000 9 H 3.401676 2.817129 2.477195 0.000000 10 C 4.310849 1.111924 4.635226 2.651847 0.000000 11 C 3.777410 3.699730 5.390261 4.703174 3.052068 12 H 2.150278 5.306136 4.301153 4.964017 4.725975 13 H 1.088799 5.849886 2.490834 4.300772 5.399398 14 H 4.206676 4.389031 5.840314 5.196231 3.545373 15 O 5.126542 2.060553 5.851365 4.047031 1.427144 16 O 5.364905 2.884783 6.453356 5.149255 3.066444 17 S 5.185113 3.009826 6.399208 5.052638 2.670196 18 H 4.820201 1.814019 4.810367 2.603845 1.111075 19 H 4.012820 4.511023 5.856769 5.494039 4.022235 11 12 13 14 15 11 C 0.000000 12 H 2.669644 0.000000 13 H 4.639178 2.476085 0.000000 14 H 1.109576 2.986626 5.003395 0.000000 15 O 2.634749 4.958392 6.192380 2.942716 0.000000 16 O 2.660607 4.746662 6.294346 3.568144 2.581418 17 S 1.822960 4.405818 6.153228 2.401299 1.687267 18 H 3.893619 5.453017 5.886740 4.150471 1.985161 19 H 1.108148 2.431192 4.701897 1.773460 3.614958 16 17 18 19 16 O 0.000000 17 S 1.463993 0.000000 18 H 4.102730 3.548714 0.000000 19 H 2.877211 2.416706 4.939453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059569 0.528541 -0.272118 2 6 0 1.918001 1.319764 -0.159747 3 6 0 0.662783 0.741131 0.100138 4 6 0 0.559134 -0.652369 0.244134 5 6 0 1.718920 -1.443682 0.126800 6 6 0 2.958112 -0.860437 -0.129011 7 1 0 -0.743630 2.090330 -0.836144 8 1 0 4.025617 0.987689 -0.472737 9 1 0 2.000010 2.400168 -0.276989 10 6 0 -0.512351 1.679142 0.170736 11 6 0 -0.727524 -1.342393 0.543765 12 1 0 1.645964 -2.524720 0.234477 13 1 0 3.846246 -1.483741 -0.219529 14 1 0 -0.801015 -1.537442 1.633587 15 8 0 -1.707707 1.098787 0.691363 16 8 0 -2.225220 -0.319203 -1.402725 17 16 0 -2.201775 -0.385668 0.059570 18 1 0 -0.330720 2.516499 0.878076 19 1 0 -0.770533 -2.332948 0.048847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488345 0.7369182 0.6155877 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852900 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.805161 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572253 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691596 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844778 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807116 Mulliken charges: 1 1 C -0.158020 2 C -0.142137 3 C -0.092857 4 C 0.103066 5 C -0.201230 6 C -0.119035 7 H 0.147100 8 H 0.149182 9 H 0.147640 10 C -0.019422 11 C -0.606984 12 H 0.152072 13 H 0.145599 14 H 0.194839 15 O -0.572253 16 O -0.691596 17 S 1.215931 18 H 0.155222 19 H 0.192884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008838 2 C 0.005503 3 C -0.092857 4 C 0.103066 5 C -0.049159 6 C 0.026564 10 C 0.282900 11 C -0.219261 15 O -0.572253 16 O -0.691596 17 S 1.215931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9230 Z= 2.6671 Tot= 3.1699 N-N= 3.431214102711D+02 E-N=-6.145734390256D+02 KE=-3.440781578307D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8O2S1|DR1615|29-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.1760872741,0.1811776367,0.2469350564|C,-2.1384 348163,1.105525291,0.1435052673|C,-0.818664877,0.6835110941,-0.0974031 512|C,-0.5436268753,-0.6875237616,-0.2313376104|C,-1.5994122631,-1.614 1652968,-0.1231674983|C,-2.9037897046,-1.1856323409,0.1138340833|H,0.4 001289022,2.1990267892,0.8474325197|H,-4.1935140647,0.5196874397,0.432 8620179|H,-2.3533847066,2.1683364698,0.2529252688|C,0.233820675,1.7578 461826,-0.1595806746|C,0.8214723222,-1.2164369164,-0.5109032176|H,-1.3 934927235,-2.6786672135,-0.2231297416|H,-3.7101720554,-1.9124340504,0. 1974448721|H,0.9322742447,-1.4062252305,-1.5984974368|O,1.4977497721,1 .3255592817,-0.6619253599|O,2.1576994407,-0.0085015003,1.4472134064|S, 2.1613780233,-0.0843024997,-0.01481109|H,-0.039675329,2.5633251533,-0. 8743471455|H,0.9788563095,-2.1919265281,-0.0092635662||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0780083|RMSD=9.128e-009|RMSF=1.815e-006|Dipo le=-0.5056255,-0.4348318,-1.0538703|PG=C01 [X(C8H8O2S1)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 17 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 09:54:08 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1760872741,0.1811776367,0.2469350564 C,0,-2.1384348163,1.105525291,0.1435052673 C,0,-0.818664877,0.6835110941,-0.0974031512 C,0,-0.5436268753,-0.6875237616,-0.2313376104 C,0,-1.5994122631,-1.6141652968,-0.1231674983 C,0,-2.9037897046,-1.1856323409,0.1138340833 H,0,0.4001289022,2.1990267892,0.8474325197 H,0,-4.1935140647,0.5196874397,0.4328620179 H,0,-2.3533847066,2.1683364698,0.2529252688 C,0,0.233820675,1.7578461826,-0.1595806746 C,0,0.8214723222,-1.2164369164,-0.5109032176 H,0,-1.3934927235,-2.6786672135,-0.2231297416 H,0,-3.7101720554,-1.9124340504,0.1974448721 H,0,0.9322742447,-1.4062252305,-1.5984974368 O,0,1.4977497721,1.3255592817,-0.6619253599 O,0,2.1576994407,-0.0085015003,1.4472134064 S,0,2.1613780233,-0.0843024997,-0.01481109 H,0,-0.039675329,2.5633251533,-0.8743471455 H,0,0.9788563095,-2.1919265281,-0.0092635662 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4089 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4904 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1119 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1111 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.823 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.1081 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7167 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1667 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1164 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8269 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6639 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5335 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.683 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7628 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.201 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9266 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8621 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8183 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6192 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5623 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9033 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.023 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0736 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.5091 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 114.6828 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 111.8314 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.8486 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 109.3774 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 102.19 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 109.6345 calculate D2E/DX2 analytically ! ! A26 A(4,11,17) 113.6889 calculate D2E/DX2 analytically ! ! A27 A(4,11,19) 110.9503 calculate D2E/DX2 analytically ! ! A28 A(14,11,17) 107.4319 calculate D2E/DX2 analytically ! ! A29 A(14,11,19) 106.1983 calculate D2E/DX2 analytically ! ! A30 A(17,11,19) 108.6094 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 117.8033 calculate D2E/DX2 analytically ! ! A32 A(11,17,15) 97.2079 calculate D2E/DX2 analytically ! ! A33 A(11,17,16) 107.5825 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 109.8013 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.195 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.6777 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9584 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.169 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1061 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7729 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9529 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0739 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1891 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.5995 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6833 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2729 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0941 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.9012 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.3856 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8073 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 69.6398 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -168.2151 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -52.4646 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -108.6966 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 13.4485 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 129.199 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.008 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8326 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.8753 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.3001 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -97.0697 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,17) 23.1858 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,19) 145.9461 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 81.7524 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,17) -157.9921 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,19) -35.2318 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0135 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.8655 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.8382 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0408 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,17) -48.5549 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,17) 75.0229 calculate D2E/DX2 analytically ! ! D39 D(18,10,15,17) -169.7526 calculate D2E/DX2 analytically ! ! D40 D(4,11,17,15) -45.6361 calculate D2E/DX2 analytically ! ! D41 D(4,11,17,16) 67.8338 calculate D2E/DX2 analytically ! ! D42 D(14,11,17,15) 75.8546 calculate D2E/DX2 analytically ! ! D43 D(14,11,17,16) -170.6755 calculate D2E/DX2 analytically ! ! D44 D(19,11,17,15) -169.6733 calculate D2E/DX2 analytically ! ! D45 D(19,11,17,16) -56.2034 calculate D2E/DX2 analytically ! ! D46 D(10,15,17,11) 60.9907 calculate D2E/DX2 analytically ! ! D47 D(10,15,17,16) -50.6728 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 -3.176087 0.181178 0.246935 2 6 0 -2.138435 1.105525 0.143505 3 6 0 -0.818665 0.683511 -0.097403 4 6 0 -0.543627 -0.687524 -0.231338 5 6 0 -1.599412 -1.614165 -0.123167 6 6 0 -2.903790 -1.185632 0.113834 7 1 0 0.400129 2.199027 0.847433 8 1 0 -4.193514 0.519687 0.432862 9 1 0 -2.353385 2.168336 0.252925 10 6 0 0.233821 1.757846 -0.159581 11 6 0 0.821472 -1.216437 -0.510903 12 1 0 -1.393493 -2.678667 -0.223130 13 1 0 -3.710172 -1.912434 0.197445 14 1 0 0.932274 -1.406225 -1.598497 15 8 0 1.497750 1.325559 -0.661925 16 8 0 2.157699 -0.008502 1.447213 17 16 0 2.161378 -0.084302 -0.014811 18 1 0 -0.039675 2.563325 -0.874347 19 1 0 0.978856 -2.191927 -0.009264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393499 0.000000 3 C 2.434820 1.406387 0.000000 4 C 2.813047 2.428774 1.404749 0.000000 5 C 2.417878 2.785386 2.426839 1.408917 0.000000 6 C 1.400011 2.415792 2.808214 2.436724 1.393273 7 H 4.149896 2.852291 2.162166 3.222824 4.413690 8 H 1.088262 2.156452 3.420179 3.901307 3.404682 9 H 2.150738 1.089837 2.163978 3.415505 3.875208 10 C 3.778705 2.478907 1.505253 2.566984 3.838298 11 C 4.302107 3.818483 2.543784 1.490437 2.483789 12 H 3.402546 3.874206 3.413280 2.164946 1.088834 13 H 2.161228 3.403138 3.897009 3.422173 2.155705 14 H 4.775364 4.332750 3.112245 2.136338 2.937563 15 O 4.896978 3.730814 2.469147 2.899160 4.304028 16 O 5.470459 4.625741 3.423955 3.252041 4.377230 17 S 5.350470 4.464207 3.078476 2.779894 4.061498 18 H 4.094995 2.750635 2.178111 3.351932 4.521999 19 H 4.791745 4.540268 3.392196 2.151860 2.644665 6 7 8 9 10 6 C 0.000000 7 H 4.786435 0.000000 8 H 2.161778 4.908524 0.000000 9 H 3.401676 2.817129 2.477195 0.000000 10 C 4.310849 1.111924 4.635226 2.651847 0.000000 11 C 3.777410 3.699730 5.390261 4.703174 3.052068 12 H 2.150278 5.306136 4.301153 4.964017 4.725975 13 H 1.088799 5.849886 2.490834 4.300772 5.399398 14 H 4.206676 4.389031 5.840314 5.196231 3.545373 15 O 5.126542 2.060553 5.851365 4.047031 1.427144 16 O 5.364905 2.884783 6.453356 5.149255 3.066444 17 S 5.185113 3.009826 6.399208 5.052638 2.670196 18 H 4.820201 1.814019 4.810367 2.603845 1.111075 19 H 4.012820 4.511023 5.856769 5.494039 4.022235 11 12 13 14 15 11 C 0.000000 12 H 2.669644 0.000000 13 H 4.639178 2.476085 0.000000 14 H 1.109576 2.986626 5.003395 0.000000 15 O 2.634749 4.958392 6.192380 2.942716 0.000000 16 O 2.660607 4.746662 6.294346 3.568144 2.581418 17 S 1.822960 4.405818 6.153228 2.401299 1.687267 18 H 3.893619 5.453017 5.886740 4.150471 1.985161 19 H 1.108148 2.431192 4.701897 1.773460 3.614958 16 17 18 19 16 O 0.000000 17 S 1.463993 0.000000 18 H 4.102730 3.548714 0.000000 19 H 2.877211 2.416706 4.939453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059569 0.528541 -0.272118 2 6 0 1.918001 1.319764 -0.159747 3 6 0 0.662783 0.741131 0.100138 4 6 0 0.559134 -0.652369 0.244134 5 6 0 1.718920 -1.443682 0.126800 6 6 0 2.958112 -0.860437 -0.129011 7 1 0 -0.743630 2.090330 -0.836144 8 1 0 4.025617 0.987689 -0.472737 9 1 0 2.000010 2.400168 -0.276989 10 6 0 -0.512351 1.679142 0.170736 11 6 0 -0.727524 -1.342393 0.543765 12 1 0 1.645964 -2.524720 0.234477 13 1 0 3.846246 -1.483741 -0.219529 14 1 0 -0.801015 -1.537442 1.633587 15 8 0 -1.707707 1.098787 0.691363 16 8 0 -2.225220 -0.319203 -1.402725 17 16 0 -2.201775 -0.385668 0.059570 18 1 0 -0.330720 2.516499 0.878076 19 1 0 -0.770533 -2.332948 0.048847 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488345 0.7369182 0.6155877 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 343.1214102711 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\dr1615\Y3 Comp labs\exercise 3\xylylene_so2_da_opt.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) = -0.780082706101E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092857 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201230 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119035 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852900 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852360 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019422 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606984 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847928 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.805161 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572253 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.691596 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784069 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844778 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.807116 Mulliken charges: 1 1 C -0.158020 2 C -0.142137 3 C -0.092857 4 C 0.103066 5 C -0.201230 6 C -0.119035 7 H 0.147100 8 H 0.149182 9 H 0.147640 10 C -0.019422 11 C -0.606984 12 H 0.152072 13 H 0.145599 14 H 0.194839 15 O -0.572253 16 O -0.691596 17 S 1.215931 18 H 0.155222 19 H 0.192884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008838 2 C 0.005503 3 C -0.092857 4 C 0.103066 5 C -0.049159 6 C 0.026564 10 C 0.282900 11 C -0.219261 15 O -0.572253 16 O -0.691596 17 S 1.215931 APT charges: 1 1 C -0.241855 2 C -0.124389 3 C -0.109850 4 C 0.192397 5 C -0.242703 6 C -0.133465 7 H 0.113372 8 H 0.188376 9 H 0.170478 10 C 0.083896 11 C -0.813839 12 H 0.178505 13 H 0.180705 14 H 0.200784 15 O -0.781147 16 O -0.775209 17 S 1.564378 18 H 0.131715 19 H 0.217863 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053479 2 C 0.046089 3 C -0.109850 4 C 0.192397 5 C -0.064198 6 C 0.047240 10 C 0.328983 11 C -0.395191 15 O -0.781147 16 O -0.775209 17 S 1.564378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9230 Z= 2.6671 Tot= 3.1699 N-N= 3.431214102711D+02 E-N=-6.145734390280D+02 KE=-3.440781578335D+01 Exact polarizability: 119.846 -0.596 102.528 -1.171 -0.675 50.090 Approx polarizability: 87.925 0.840 93.852 -2.989 -0.607 44.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0800 -0.4970 -0.1041 0.1941 1.1237 1.4638 Low frequencies --- 27.8989 97.2418 141.3250 Diagonal vibrational polarizability: 184.6892447 48.9297944 59.0161665 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 -- 27.8988 97.2418 141.3250 Red. masses -- 4.1160 5.3641 2.9706 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7000 9.0807 11.3934 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.14 0.06 0.00 0.14 0.02 -0.01 -0.09 2 6 0.04 0.01 0.03 0.09 0.03 0.24 0.02 -0.01 -0.09 3 6 0.02 -0.01 -0.09 0.05 0.04 0.08 0.03 0.01 0.02 4 6 0.03 -0.01 -0.09 0.01 0.03 -0.05 0.03 0.01 0.03 5 6 0.05 0.01 0.02 -0.04 -0.01 -0.22 0.04 0.02 0.12 6 6 0.07 0.03 0.13 -0.01 -0.02 -0.14 0.04 0.00 0.07 7 1 -0.09 -0.24 -0.26 0.20 0.10 -0.02 0.17 0.39 0.34 8 1 0.07 0.04 0.22 0.09 0.00 0.27 0.00 -0.02 -0.19 9 1 0.03 0.01 0.03 0.14 0.05 0.42 0.01 -0.02 -0.18 10 6 0.00 -0.04 -0.19 0.06 0.05 -0.01 0.08 0.05 0.22 11 6 0.02 -0.06 -0.21 0.01 0.07 0.06 0.01 -0.01 -0.11 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 -0.31 -0.25 0.07 0.17 0.08 -0.04 -0.16 -0.14 15 8 0.08 -0.01 0.02 -0.03 0.10 -0.19 -0.02 0.01 -0.06 16 8 -0.25 0.06 0.08 -0.14 -0.29 0.03 -0.18 -0.11 -0.03 17 16 -0.03 0.00 0.08 -0.01 0.02 0.03 -0.01 0.02 -0.03 18 1 0.01 0.11 -0.37 0.00 0.03 0.04 0.10 -0.19 0.50 19 1 0.01 0.05 -0.43 -0.02 0.02 0.16 0.03 0.06 -0.25 4 5 6 A A A Frequencies -- 225.4896 254.8674 294.3861 Red. masses -- 3.1023 3.3812 7.3356 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3586 3.3132 19.6037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 2 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 3 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 4 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 5 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 6 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 7 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 8 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 9 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 10 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 11 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 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 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 15 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 16 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 17 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 18 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.08 0.23 -0.21 19 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 7 8 9 A A A Frequencies -- 338.9694 393.0113 410.1086 Red. masses -- 5.8840 9.0045 2.4855 Frc consts -- 0.3983 0.8194 0.2463 IR Inten -- 20.3491 26.3005 12.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 2 6 -0.11 -0.02 0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 3 6 -0.01 -0.21 0.03 0.12 0.04 0.00 0.05 0.03 0.20 4 6 0.03 -0.22 0.02 0.09 0.05 -0.13 0.03 0.03 0.18 5 6 0.15 -0.05 -0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 6 6 0.09 0.14 -0.02 0.19 -0.04 0.02 0.02 0.00 0.06 7 1 0.04 -0.26 -0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 8 1 -0.08 0.26 -0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 9 1 -0.28 -0.01 0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 10 6 0.07 -0.13 -0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 11 6 -0.10 0.00 0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 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 -0.18 0.19 0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 15 8 0.10 0.02 0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 16 8 -0.02 -0.16 -0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 17 16 -0.07 0.19 -0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 18 1 0.20 -0.02 -0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 19 1 -0.26 -0.04 0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 10 11 12 A A A Frequencies -- 437.0458 454.8093 568.7217 Red. masses -- 6.2536 2.7003 6.2541 Frc consts -- 0.7038 0.3291 1.1918 IR Inten -- 21.7315 1.4292 1.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 0.05 -0.02 0.19 -0.25 0.03 0.08 2 6 0.07 0.07 -0.06 -0.01 -0.04 -0.09 -0.04 0.29 -0.06 3 6 0.11 -0.05 -0.06 -0.04 0.00 -0.12 0.14 -0.01 0.03 4 6 -0.14 -0.02 0.12 0.06 0.02 0.13 0.18 0.00 -0.05 5 6 -0.08 0.10 0.03 0.06 0.01 0.08 -0.03 -0.31 0.07 6 6 -0.11 0.14 -0.08 0.02 -0.05 -0.19 -0.22 -0.02 0.00 7 1 0.28 0.24 0.08 -0.14 0.09 0.07 0.14 -0.18 -0.01 8 1 0.15 0.09 0.24 0.10 0.04 0.56 -0.14 -0.14 0.14 9 1 -0.05 0.07 -0.12 0.00 -0.06 -0.23 -0.06 0.26 -0.17 10 6 0.21 -0.03 -0.02 -0.06 -0.01 0.00 0.08 -0.16 0.02 11 6 -0.16 -0.11 0.05 0.03 0.03 0.00 0.10 0.21 -0.10 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 -0.19 -0.27 0.01 -0.06 -0.13 -0.04 0.16 0.22 -0.09 15 8 0.22 -0.13 -0.17 -0.07 0.01 0.05 0.01 -0.06 -0.06 16 8 0.09 0.07 0.04 -0.01 -0.01 -0.02 0.03 0.00 0.03 17 16 -0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 0.01 0.03 18 1 0.16 -0.22 0.25 0.02 -0.08 0.07 0.02 -0.15 0.03 19 1 -0.08 -0.04 -0.09 0.07 0.10 -0.16 0.06 0.21 -0.12 13 14 15 A A A Frequencies -- 613.8984 639.2034 663.1830 Red. masses -- 6.2127 3.4200 5.8249 Frc consts -- 1.3795 0.8233 1.5094 IR Inten -- 36.0396 26.2245 68.2177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 0.02 -0.01 0.00 0.08 -0.05 0.02 -0.05 2 6 -0.18 -0.07 0.07 -0.05 -0.05 -0.07 0.02 0.07 0.05 3 6 -0.17 0.06 0.02 0.00 0.02 0.22 0.01 -0.04 -0.19 4 6 0.14 0.03 0.09 -0.03 -0.03 -0.19 0.08 0.00 0.19 5 6 0.15 -0.04 -0.05 0.03 0.01 0.08 0.02 -0.10 -0.06 6 6 0.20 -0.12 0.01 0.02 -0.01 -0.08 -0.02 0.00 0.06 7 1 -0.03 0.48 0.05 0.19 -0.14 -0.10 0.03 0.23 0.06 8 1 -0.30 0.09 -0.10 -0.02 0.06 0.20 -0.04 -0.04 -0.13 9 1 -0.07 -0.08 0.04 -0.10 -0.07 -0.39 0.05 0.09 0.32 10 6 -0.03 0.24 -0.07 0.06 0.12 0.04 0.08 0.08 -0.03 11 6 0.08 0.08 -0.01 -0.03 0.00 -0.10 0.01 0.03 0.02 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 0.05 0.07 -0.02 0.11 0.34 0.00 -0.12 -0.21 -0.04 15 8 0.21 -0.17 -0.10 0.07 0.14 0.04 0.03 0.32 0.17 16 8 0.05 0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.05 17 16 -0.13 0.02 0.02 -0.05 -0.10 -0.01 -0.09 -0.18 -0.05 18 1 -0.13 0.07 0.18 0.00 0.32 -0.19 0.46 0.01 -0.02 19 1 0.12 0.12 -0.07 -0.06 -0.15 0.23 0.17 0.10 -0.20 16 17 18 A A A Frequencies -- 746.9440 792.7587 828.0855 Red. masses -- 4.9302 1.2671 4.6022 Frc consts -- 1.6207 0.4692 1.8594 IR Inten -- 22.7607 47.8258 13.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 2 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 3 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 4 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 5 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 6 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 7 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 8 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 9 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 10 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 11 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 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 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 15 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 16 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 17 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 18 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 19 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 19 20 21 A A A Frequencies -- 854.8500 873.4772 897.5034 Red. masses -- 1.9677 2.7176 1.4065 Frc consts -- 0.8472 1.2216 0.6675 IR Inten -- 41.3082 16.6164 10.1541 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 -0.03 2 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 -0.02 -0.01 -0.09 3 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 4 6 0.00 0.02 -0.09 0.02 0.09 0.05 -0.01 -0.01 -0.05 5 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 0.02 -0.01 0.09 6 6 -0.06 0.04 0.02 -0.10 0.03 0.01 0.02 0.01 0.06 7 1 0.04 0.00 0.00 0.12 -0.08 -0.01 0.04 -0.19 -0.05 8 1 -0.03 0.03 -0.31 0.03 0.08 0.26 0.03 0.02 0.18 9 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.31 0.09 0.05 0.53 10 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 0.06 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 -0.02 0.02 0.05 12 1 0.00 0.02 0.20 -0.19 0.07 -0.25 -0.06 -0.06 -0.51 13 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 -0.05 -0.02 -0.43 14 1 0.38 -0.47 0.03 0.22 0.38 -0.02 0.12 -0.18 0.02 15 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 -0.02 16 8 -0.02 0.01 -0.05 0.01 0.00 0.01 -0.01 0.00 -0.02 17 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 1 0.05 -0.04 0.01 0.16 -0.12 0.01 -0.11 0.19 -0.12 19 1 0.02 0.33 -0.40 0.43 -0.16 0.22 -0.12 0.10 -0.11 22 23 24 A A A Frequencies -- 943.8506 971.1627 984.4290 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2876 8.7300 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 -0.02 -0.01 -0.15 2 6 0.02 0.02 0.05 0.00 0.00 -0.10 0.01 0.00 0.11 3 6 0.02 0.01 0.08 0.02 0.01 0.12 -0.01 0.00 -0.06 4 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.02 0.01 0.10 -0.01 -0.01 -0.09 -0.01 -0.01 -0.07 6 6 0.00 -0.01 -0.04 0.02 0.00 0.10 0.02 0.01 0.13 7 1 -0.05 0.35 0.08 -0.01 0.38 0.08 -0.01 -0.14 -0.03 8 1 0.09 0.03 0.50 0.02 -0.02 0.01 0.09 0.06 0.58 9 1 -0.03 -0.01 -0.29 0.08 0.05 0.43 -0.08 -0.05 -0.43 10 6 -0.04 -0.03 -0.11 -0.05 -0.04 -0.13 0.02 0.01 0.05 11 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 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 0.17 -0.10 0.02 -0.04 0.01 0.00 -0.06 0.02 -0.01 15 8 0.00 0.01 0.03 0.01 0.02 0.03 0.00 -0.01 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.12 -0.29 0.22 0.10 -0.33 0.25 -0.03 0.12 -0.09 19 1 -0.15 0.04 -0.05 0.01 -0.01 0.00 0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1057.9951 1070.2283 1092.8646 Red. masses -- 2.3427 5.3124 1.7052 Frc consts -- 1.5450 3.5850 1.2000 IR Inten -- 94.8679 124.8237 40.0222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.01 0.04 -0.19 0.01 0.00 0.05 0.00 2 6 0.07 -0.01 -0.01 -0.17 0.00 0.03 0.05 0.02 -0.01 3 6 -0.05 -0.05 0.03 0.12 0.16 -0.02 -0.04 -0.05 0.00 4 6 -0.06 0.07 -0.09 0.11 -0.17 -0.03 -0.02 0.04 0.07 5 6 0.08 -0.04 0.02 -0.17 0.05 0.03 0.04 0.00 -0.03 6 6 -0.02 -0.07 0.00 0.05 0.18 -0.02 -0.01 -0.05 0.01 7 1 0.03 0.01 -0.01 -0.06 0.06 0.06 -0.02 -0.01 0.00 8 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 9 1 -0.15 0.01 -0.01 0.40 -0.05 -0.06 -0.13 0.04 0.03 10 6 -0.02 0.00 0.00 -0.06 -0.08 0.02 -0.01 0.01 0.01 11 6 0.00 0.01 0.06 0.06 0.00 0.04 -0.01 -0.01 -0.03 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 -0.66 -0.12 -0.05 -0.15 -0.10 -0.02 0.71 0.06 0.04 15 8 0.01 0.00 0.00 0.06 0.05 -0.02 0.00 0.00 0.00 16 8 0.01 -0.01 0.19 0.01 -0.01 0.27 0.00 0.00 0.13 17 16 0.00 0.01 -0.09 -0.01 0.00 -0.14 0.00 0.00 -0.08 18 1 0.06 -0.01 -0.01 -0.08 -0.04 0.03 0.07 0.04 -0.05 19 1 0.58 0.05 -0.08 -0.16 0.09 -0.13 -0.59 0.01 0.02 28 29 30 A A A Frequencies -- 1114.5352 1151.5022 1155.3955 Red. masses -- 5.7756 1.2208 1.3541 Frc consts -- 4.2270 0.9537 1.0650 IR Inten -- 37.1372 4.8605 4.0874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 0.02 0.01 0.00 0.00 0.08 0.05 -0.02 2 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 0.03 0.01 0.01 4 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 0.02 0.00 -0.01 5 6 -0.02 0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 0.01 6 6 -0.02 0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 -0.01 7 1 -0.26 0.10 0.00 0.59 0.07 -0.14 -0.19 -0.01 0.04 8 1 -0.07 -0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 -0.02 9 1 0.07 -0.01 0.03 -0.28 0.07 0.01 -0.39 0.09 0.06 10 6 0.33 0.26 -0.15 0.00 0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 -0.01 0.01 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 -0.05 0.05 -0.01 -0.04 0.06 0.00 -0.09 0.00 0.00 15 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 -0.01 -0.01 -0.01 16 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.61 0.10 -0.18 -0.58 0.00 0.17 0.16 0.01 -0.04 19 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 -0.02 0.00 -0.01 31 32 33 A A A Frequencies -- 1162.5005 1204.4283 1234.9974 Red. masses -- 1.3675 1.1580 1.1517 Frc consts -- 1.0888 0.9897 1.0350 IR Inten -- 22.2014 39.4166 44.0434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 3 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 5 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 8 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 10 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 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 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 15 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 18 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 19 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 34 35 36 A A A Frequencies -- 1242.6981 1245.3257 1275.8220 Red. masses -- 1.1659 1.2197 1.4355 Frc consts -- 1.0609 1.1145 1.3767 IR Inten -- 19.1661 4.0787 45.6078 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 -0.05 -0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.08 -0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 0.01 0.07 -0.04 0.00 4 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 -0.05 0.01 0.01 5 6 -0.05 0.01 0.01 0.05 0.00 -0.01 0.01 0.03 0.00 6 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 -0.05 -0.04 0.01 7 1 -0.14 0.48 0.25 0.18 0.47 0.18 -0.48 -0.03 0.10 8 1 0.04 -0.08 0.00 -0.03 0.06 0.00 -0.22 0.35 0.00 9 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 -0.20 -0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.10 0.02 -0.02 12 1 -0.14 0.01 0.02 0.02 0.00 0.00 0.32 0.00 -0.05 13 1 0.24 0.32 -0.07 -0.21 -0.28 0.06 0.02 0.06 -0.01 14 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 -0.24 -0.11 -0.05 15 8 0.00 0.01 0.00 -0.01 -0.02 0.01 0.03 0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 -0.41 -0.01 0.14 19 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 -0.35 -0.03 0.12 37 38 39 A A A Frequencies -- 1282.1247 1304.2958 1347.7821 Red. masses -- 2.0785 1.3124 4.2163 Frc consts -- 2.0131 1.3154 4.5125 IR Inten -- 33.0263 16.4787 1.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 2 6 0.03 0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 4 6 -0.06 -0.13 0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 5 6 -0.01 0.06 0.00 -0.05 0.00 0.01 0.14 0.11 -0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 7 1 0.05 -0.01 -0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 8 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 0.03 9 1 0.65 -0.02 -0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 10 6 -0.14 0.07 0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 11 6 0.09 0.07 -0.02 0.06 0.01 -0.01 -0.17 -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 -0.01 -0.10 -0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 15 8 0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 16 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.09 0.04 -0.02 0.52 0.05 -0.20 0.14 0.07 -0.09 19 1 0.09 -0.01 0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8493 1535.3337 1645.1009 Red. masses -- 4.6884 4.9086 10.4017 Frc consts -- 6.0330 6.8173 16.5859 IR Inten -- 18.5011 35.5180 0.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 -0.01 0.04 0.22 -0.03 -0.26 0.40 0.01 2 6 0.06 0.17 -0.03 -0.20 -0.04 0.04 0.34 -0.19 -0.04 3 6 -0.26 -0.05 0.05 0.17 -0.19 -0.01 -0.11 0.32 -0.01 4 6 0.24 -0.11 -0.03 0.23 0.16 -0.05 0.17 -0.44 0.01 5 6 -0.01 0.18 -0.02 -0.20 0.08 0.03 -0.26 0.13 0.03 6 6 -0.20 -0.12 0.04 0.00 -0.23 0.02 0.08 -0.20 0.01 7 1 -0.06 -0.04 -0.01 -0.08 0.06 0.04 0.08 -0.05 -0.06 8 1 -0.17 0.52 -0.02 0.18 -0.15 -0.02 0.02 -0.14 0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 -0.07 -0.18 -0.07 0.03 10 6 0.07 -0.01 -0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 0.01 -0.07 -0.05 0.02 0.00 0.03 0.00 12 1 0.05 0.14 -0.02 0.49 0.01 -0.08 0.02 0.04 -0.01 13 1 0.22 0.47 -0.08 0.21 0.14 -0.05 0.07 -0.06 -0.01 14 1 0.03 -0.04 0.00 -0.07 -0.03 -0.01 0.07 -0.01 0.00 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.07 -0.02 0.05 -0.11 0.05 -0.02 0.12 -0.04 0.03 19 1 0.12 0.00 0.00 -0.09 -0.02 0.03 0.20 0.00 -0.04 43 44 45 A A A Frequencies -- 1647.6489 2647.9878 2663.5341 Red. masses -- 10.6704 1.0840 1.0861 Frc consts -- 17.0672 4.4783 4.5398 IR Inten -- 16.7584 51.2275 102.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 8 1 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 11 6 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 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 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 15 8 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.03 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 19 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 46 47 48 A A A Frequencies -- 2711.6243 2732.1165 2747.7578 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6022 102.8200 26.1347 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.12 -0.20 0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 8 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 9 1 0.00 0.05 -0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 10 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.05 -0.02 0.00 0.00 0.00 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 0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 15 8 0.01 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.62 -0.51 0.01 0.03 0.02 0.00 0.02 0.02 19 1 0.00 -0.03 -0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 49 50 51 A A A Frequencies -- 2752.4875 2757.7622 2767.2927 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2347 205.9940 130.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 2 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 9 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 13 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 14 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 15 8 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 19 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 839.869792449.038662931.73696 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) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14883 0.73692 0.61559 Zero-point vibrational energy 355782.6 (Joules/Mol) 85.03409 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.14 139.91 203.33 324.43 366.70 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.26 919.67 954.17 1074.68 1140.60 1191.43 1229.94 1256.74 1291.31 1357.99 1397.28 1416.37 1522.22 1539.82 1572.39 1603.57 1656.75 1662.35 1672.58 1732.90 1776.88 1787.96 1791.74 1835.62 1844.69 1876.59 1939.16 2126.29 2209.00 2366.93 2370.60 3809.86 3832.23 3901.42 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 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 25.895 Vibration 1 0.593 1.984 5.973 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137549D-45 -45.861542 -105.600102 Total V=0 0.294310D+17 16.468805 37.920825 Vib (Bot) 0.182781D-59 -59.738068 -137.551986 Vib (Bot) 1 0.742214D+01 0.870529 2.004467 Vib (Bot) 2 0.211160D+01 0.324612 0.747446 Vib (Bot) 3 0.143826D+01 0.157839 0.363437 Vib (Bot) 4 0.875179D+00 -0.057903 -0.133327 Vib (Bot) 5 0.763997D+00 -0.116908 -0.269191 Vib (Bot) 6 0.648038D+00 -0.188400 -0.433806 Vib (Bot) 7 0.548149D+00 -0.261101 -0.601207 Vib (Bot) 8 0.455822D+00 -0.341204 -0.785652 Vib (Bot) 9 0.431368D+00 -0.365152 -0.840793 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925147 Vib (Bot) 11 0.375578D+00 -0.425300 -0.979290 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305792 Vib (Bot) 13 0.239749D+00 -0.620243 -1.428163 Vib (V=0) 0.391091D+03 2.592278 5.968941 Vib (V=0) 1 0.793896D+01 0.899764 2.071782 Vib (V=0) 2 0.266999D+01 0.426510 0.982074 Vib (V=0) 3 0.202270D+01 0.305931 0.704432 Vib (V=0) 4 0.150794D+01 0.178383 0.410743 Vib (V=0) 5 0.141307D+01 0.150163 0.345763 Vib (V=0) 6 0.131851D+01 0.120082 0.276500 Vib (V=0) 7 0.124194D+01 0.094099 0.216671 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116036D+01 0.064594 0.148732 Vib (V=0) 10 0.113812D+01 0.056186 0.129373 Vib (V=0) 11 0.112535D+01 0.051286 0.118091 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023050 0.053075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879048D+06 5.944013 13.686595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001875 0.000003978 0.000000764 2 6 0.000000074 -0.000002029 -0.000000769 3 6 0.000000110 0.000001003 -0.000000799 4 6 0.000001575 0.000005542 0.000001063 5 6 -0.000003873 -0.000001303 0.000000865 6 6 0.000001745 -0.000002799 -0.000001263 7 1 -0.000000948 0.000001370 0.000000297 8 1 -0.000000057 -0.000000374 -0.000000432 9 1 0.000000929 -0.000000345 0.000000178 10 6 0.000000795 -0.000004415 -0.000000950 11 6 -0.000000250 -0.000001245 -0.000001368 12 1 0.000000370 -0.000000237 -0.000000219 13 1 -0.000000353 0.000000234 0.000000484 14 1 0.000000356 0.000000303 0.000000149 15 8 -0.000001996 -0.000001466 -0.000000411 16 8 0.000000025 -0.000000149 -0.000004903 17 16 0.000000193 0.000001362 0.000005697 18 1 -0.000000741 0.000000237 0.000001619 19 1 0.000000171 0.000000334 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005697 RMS 0.000001817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004903 RMS 0.000000985 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37866 0.40881 Eigenvalues --- 0.48202 0.49706 0.52469 0.53127 0.53995 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 80.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63333 0.00000 0.00000 -0.00001 -0.00001 2.63332 R2 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R5 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R6 2.65459 0.00000 0.00000 -0.00001 -0.00001 2.65458 R7 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R8 2.66247 0.00000 0.00000 0.00001 0.00001 2.66248 R9 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R10 2.63291 0.00000 0.00000 -0.00001 -0.00001 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.10123 0.00000 0.00000 0.00000 0.00000 2.10124 R14 2.69691 0.00000 0.00000 -0.00001 -0.00001 2.69690 R15 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R16 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R17 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R18 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R19 3.18847 0.00000 0.00000 0.00001 0.00001 3.18848 R20 2.76655 0.00000 0.00000 -0.00001 -0.00001 2.76654 A1 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A2 2.09731 0.00000 0.00000 0.00001 0.00001 2.09731 A3 2.09643 0.00000 0.00000 -0.00001 -0.00001 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08583 0.00000 0.00000 0.00001 0.00001 2.08584 A6 2.08853 0.00000 0.00000 -0.00001 -0.00001 2.08852 A7 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A8 2.03650 0.00000 0.00000 0.00000 0.00000 2.03651 A9 2.16007 0.00000 0.00000 -0.00001 -0.00001 2.16006 A10 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A11 2.14547 0.00000 0.00000 0.00001 0.00001 2.14548 A12 2.05708 0.00000 0.00000 -0.00001 -0.00001 2.05707 A13 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A14 2.08775 0.00000 0.00000 -0.00001 -0.00001 2.08774 A15 2.08675 0.00000 0.00000 0.00001 0.00001 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09480 0.00000 0.00000 -0.00001 -0.00001 2.09479 A18 2.09568 0.00000 0.00000 0.00001 0.00001 2.09569 A19 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A20 2.00159 0.00000 0.00000 -0.00002 -0.00002 2.00157 A21 1.95183 0.00000 0.00000 0.00001 0.00001 1.95183 A22 1.88231 0.00000 0.00000 0.00002 0.00002 1.88234 A23 1.90900 0.00000 0.00000 -0.00003 -0.00003 1.90897 A24 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A25 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A26 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A27 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A28 1.87504 0.00000 0.00000 -0.00001 -0.00001 1.87503 A29 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A30 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A31 2.05606 0.00000 0.00000 -0.00003 -0.00003 2.05603 A32 1.69660 0.00000 0.00000 -0.00001 -0.00001 1.69659 A33 1.87767 0.00000 0.00000 0.00000 0.00000 1.87767 A34 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91639 D1 0.00340 0.00000 0.00000 0.00000 0.00000 0.00340 D2 -3.13597 0.00000 0.00000 0.00001 0.00001 -3.13596 D3 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14086 D4 0.00295 0.00000 0.00000 0.00002 0.00002 0.00297 D5 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D6 3.13763 0.00000 0.00000 -0.00001 -0.00001 3.13762 D7 -3.14077 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D8 -0.00129 0.00000 0.00000 -0.00002 -0.00002 -0.00131 D9 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D10 -3.11715 0.00000 0.00000 0.00001 0.00001 -3.11714 D11 3.13607 0.00000 0.00000 -0.00001 -0.00001 3.13606 D12 0.02222 0.00000 0.00000 0.00000 0.00000 0.02222 D13 0.00164 0.00000 0.00000 0.00000 0.00000 0.00164 D14 3.12241 0.00000 0.00000 -0.00001 -0.00001 3.12240 D15 3.11342 0.00000 0.00000 -0.00001 -0.00001 3.11340 D16 -0.04900 0.00000 0.00000 -0.00002 -0.00002 -0.04902 D17 1.21544 0.00000 0.00000 0.00009 0.00009 1.21553 D18 -2.93591 0.00000 0.00000 0.00010 0.00010 -2.93580 D19 -0.91568 0.00000 0.00000 0.00011 0.00011 -0.91557 D20 -1.89711 0.00000 0.00000 0.00010 0.00010 -1.89702 D21 0.23472 0.00000 0.00000 0.00011 0.00011 0.23484 D22 2.25495 0.00000 0.00000 0.00012 0.00012 2.25507 D23 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D24 -3.13867 0.00000 0.00000 0.00000 0.00000 -3.13867 D25 -3.12196 0.00000 0.00000 0.00001 0.00001 -3.12195 D26 0.02269 0.00000 0.00000 0.00001 0.00001 0.02270 D27 -1.69419 0.00000 0.00000 -0.00004 -0.00004 -1.69423 D28 0.40467 0.00000 0.00000 -0.00005 -0.00005 0.40462 D29 2.54724 0.00000 0.00000 -0.00005 -0.00005 2.54719 D30 1.42685 0.00000 0.00000 -0.00005 -0.00005 1.42680 D31 -2.75748 0.00000 0.00000 -0.00006 -0.00006 -2.75754 D32 -0.61491 0.00000 0.00000 -0.00006 -0.00006 -0.61497 D33 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D34 -3.13924 0.00000 0.00000 0.00001 0.00001 -3.13924 D35 3.13877 0.00000 0.00000 0.00000 0.00000 3.13877 D36 -0.00071 0.00000 0.00000 0.00001 0.00001 -0.00070 D37 -0.84744 0.00000 0.00000 -0.00013 -0.00013 -0.84757 D38 1.30940 0.00000 0.00000 -0.00012 -0.00012 1.30928 D39 -2.96274 0.00000 0.00000 -0.00013 -0.00013 -2.96287 D40 -0.79650 0.00000 0.00000 0.00004 0.00004 -0.79646 D41 1.18392 0.00000 0.00000 0.00003 0.00003 1.18395 D42 1.32391 0.00000 0.00000 0.00003 0.00003 1.32395 D43 -2.97885 0.00000 0.00000 0.00002 0.00002 -2.97882 D44 -2.96136 0.00000 0.00000 0.00004 0.00004 -2.96132 D45 -0.98093 0.00000 0.00000 0.00002 0.00002 -0.98091 D46 1.06449 0.00000 0.00000 0.00005 0.00005 1.06454 D47 -0.88441 0.00000 0.00000 0.00005 0.00005 -0.88435 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.018457D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3935 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4089 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4904 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1119 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1111 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1096 -DE/DX = 0.0 ! ! R17 R(11,17) 1.823 -DE/DX = 0.0 ! ! R18 R(11,19) 1.1081 -DE/DX = 0.0 ! ! R19 R(15,17) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7167 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1667 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1164 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8269 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6639 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5335 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.683 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7628 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.201 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9266 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8621 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8183 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6192 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5623 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.023 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0736 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.5091 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 111.8314 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.8486 -DE/DX = 0.0 ! ! A23 A(7,10,18) 109.3774 -DE/DX = 0.0 ! ! A24 A(15,10,18) 102.19 -DE/DX = 0.0 ! ! A25 A(4,11,14) 109.6345 -DE/DX = 0.0 ! ! A26 A(4,11,17) 113.6889 -DE/DX = 0.0 ! ! A27 A(4,11,19) 110.9503 -DE/DX = 0.0 ! ! A28 A(14,11,17) 107.4319 -DE/DX = 0.0 ! ! A29 A(14,11,19) 106.1983 -DE/DX = 0.0 ! ! A30 A(17,11,19) 108.6094 -DE/DX = 0.0 ! ! A31 A(10,15,17) 117.8033 -DE/DX = 0.0 ! ! A32 A(11,17,15) 97.2079 -DE/DX = 0.0 ! ! A33 A(11,17,16) 107.5825 -DE/DX = 0.0 ! ! A34 A(15,17,16) 109.8013 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.195 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.6777 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9584 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.169 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1061 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7729 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.9529 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0739 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1891 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.5995 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.6833 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2729 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0941 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.9012 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.3856 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8073 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 69.6398 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -168.2151 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -52.4646 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -108.6966 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 13.4485 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 129.199 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.008 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8326 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.8753 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.3001 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -97.0697 -DE/DX = 0.0 ! ! D28 D(3,4,11,17) 23.1858 -DE/DX = 0.0 ! ! D29 D(3,4,11,19) 145.9461 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 81.7524 -DE/DX = 0.0 ! ! D31 D(5,4,11,17) -157.9921 -DE/DX = 0.0 ! ! D32 D(5,4,11,19) -35.2318 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0135 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.8655 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.8382 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0408 -DE/DX = 0.0 ! ! D37 D(3,10,15,17) -48.5549 -DE/DX = 0.0 ! ! D38 D(7,10,15,17) 75.0229 -DE/DX = 0.0 ! ! D39 D(18,10,15,17) -169.7526 -DE/DX = 0.0 ! ! D40 D(4,11,17,15) -45.6361 -DE/DX = 0.0 ! ! D41 D(4,11,17,16) 67.8338 -DE/DX = 0.0 ! ! D42 D(14,11,17,15) 75.8546 -DE/DX = 0.0 ! ! D43 D(14,11,17,16) -170.6755 -DE/DX = 0.0 ! ! D44 D(19,11,17,15) -169.6733 -DE/DX = 0.0 ! ! D45 D(19,11,17,16) -56.2034 -DE/DX = 0.0 ! ! D46 D(10,15,17,11) 60.9907 -DE/DX = 0.0 ! ! D47 D(10,15,17,16) -50.6728 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|DR1615|29-Nov-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-3.1760872741,0.1811776367,0.2469350564|C,-2 .1384348163,1.105525291,0.1435052673|C,-0.818664877,0.6835110941,-0.09 74031512|C,-0.5436268753,-0.6875237616,-0.2313376104|C,-1.5994122631,- 1.6141652968,-0.1231674983|C,-2.9037897046,-1.1856323409,0.1138340833| H,0.4001289022,2.1990267892,0.8474325197|H,-4.1935140647,0.5196874397, 0.4328620179|H,-2.3533847066,2.1683364698,0.2529252688|C,0.233820675,1 .7578461826,-0.1595806746|C,0.8214723222,-1.2164369164,-0.5109032176|H ,-1.3934927235,-2.6786672135,-0.2231297416|H,-3.7101720554,-1.91243405 04,0.1974448721|H,0.9322742447,-1.4062252305,-1.5984974368|O,1.4977497 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Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 09:54:57 2017.