Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11880. 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 15-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.10557 0.96783 -0.60638 C 0.34021 0.96783 -0.60638 C 1.0389 2.15827 -0.60638 C 0.31241 3.36076 -0.60625 C -1.07756 3.36076 -0.60614 C -1.80411 2.15829 -0.60613 C -1.53257 -0.42589 -0.60661 C 0.76719 -0.42573 -0.60653 H 2.13769 2.1748 -0.60653 H 0.85837 4.316 -0.60623 H -1.62356 4.31597 -0.6059 H -2.90287 2.17499 -0.60593 H -2.11527 -0.62523 0.26839 H 1.34978 -0.62507 0.26855 S -0.38295 -1.23737 -0.60671 O 0.7824 -2.32425 -0.10715 O -1.51714 -2.31283 -0.01858 H -2.11522 -0.62496 -1.48171 H 1.3499 -0.62485 -1.48157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4458 estimate D2E/DX2 ! ! R2 R(1,6) 1.3803 estimate D2E/DX2 ! ! R3 R(1,7) 1.4577 estimate D2E/DX2 ! ! R4 R(2,3) 1.3803 estimate D2E/DX2 ! ! R5 R(2,8) 1.4575 estimate D2E/DX2 ! ! R6 R(3,4) 1.4049 estimate D2E/DX2 ! ! R7 R(3,9) 1.0989 estimate D2E/DX2 ! ! R8 R(4,5) 1.39 estimate D2E/DX2 ! ! R9 R(4,10) 1.1003 estimate D2E/DX2 ! ! R10 R(5,6) 1.4049 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.0989 estimate D2E/DX2 ! ! R13 R(7,13) 1.07 estimate D2E/DX2 ! ! R14 R(7,15) 1.4072 estimate D2E/DX2 ! ! R15 R(7,18) 1.07 estimate D2E/DX2 ! ! R16 R(8,14) 1.07 estimate D2E/DX2 ! ! R17 R(8,15) 1.4077 estimate D2E/DX2 ! ! R18 R(8,19) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.67 estimate D2E/DX2 ! ! R20 R(15,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4036 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.0339 estimate D2E/DX2 ! ! A3 A(6,1,7) 132.5625 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.4093 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.0347 estimate D2E/DX2 ! ! A6 A(3,2,8) 132.5559 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.452 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.2714 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.2766 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.1386 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.1113 estimate D2E/DX2 ! ! A12 A(5,4,10) 119.7501 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.1411 estimate D2E/DX2 ! ! A14 A(4,5,11) 119.7526 estimate D2E/DX2 ! ! A15 A(6,5,11) 119.1063 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4553 estimate D2E/DX2 ! ! A17 A(1,6,12) 121.2745 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2702 estimate D2E/DX2 ! ! A19 A(1,7,13) 109.7261 estimate D2E/DX2 ! ! A20 A(1,7,15) 108.183 estimate D2E/DX2 ! ! A21 A(1,7,18) 109.7261 estimate D2E/DX2 ! ! A22 A(13,7,15) 109.7261 estimate D2E/DX2 ! ! A23 A(13,7,18) 109.731 estimate D2E/DX2 ! ! A24 A(15,7,18) 109.7261 estimate D2E/DX2 ! ! A25 A(2,8,14) 109.7276 estimate D2E/DX2 ! ! A26 A(2,8,15) 108.1756 estimate D2E/DX2 ! ! A27 A(2,8,19) 109.7276 estimate D2E/DX2 ! ! A28 A(14,8,15) 109.7276 estimate D2E/DX2 ! ! A29 A(14,8,19) 109.7325 estimate D2E/DX2 ! ! A30 A(15,8,19) 109.7276 estimate D2E/DX2 ! ! A31 A(7,15,8) 109.5728 estimate D2E/DX2 ! ! A32 A(7,15,16) 160.9775 estimate D2E/DX2 ! ! A33 A(7,15,17) 79.4259 estimate D2E/DX2 ! ! A34 A(8,15,16) 78.7594 estimate D2E/DX2 ! ! A35 A(8,15,17) 157.8446 estimate D2E/DX2 ! ! A36 A(16,15,17) 87.1027 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0121 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9938 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9905 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0036 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.012 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9879 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9914 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0086 estimate D2E/DX2 ! ! D9 D(2,1,7,13) 119.6838 estimate D2E/DX2 ! ! D10 D(2,1,7,15) 0.0018 estimate D2E/DX2 ! ! D11 D(2,1,7,18) -119.6802 estimate D2E/DX2 ! ! D12 D(6,1,7,13) -60.313 estimate D2E/DX2 ! ! D13 D(6,1,7,15) -179.9951 estimate D2E/DX2 ! ! D14 D(6,1,7,18) 60.3229 estimate D2E/DX2 ! ! D15 D(1,2,3,4) 0.006 estimate D2E/DX2 ! ! D16 D(1,2,3,9) -179.991 estimate D2E/DX2 ! ! D17 D(8,2,3,4) 179.9984 estimate D2E/DX2 ! ! D18 D(8,2,3,9) 0.0013 estimate D2E/DX2 ! ! D19 D(1,2,8,14) -119.6761 estimate D2E/DX2 ! ! D20 D(1,2,8,15) 0.0041 estimate D2E/DX2 ! ! D21 D(1,2,8,19) 119.6843 estimate D2E/DX2 ! ! D22 D(3,2,8,14) 60.3308 estimate D2E/DX2 ! ! D23 D(3,2,8,15) -179.989 estimate D2E/DX2 ! ! D24 D(3,2,8,19) -60.3088 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0004 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 179.9989 estimate D2E/DX2 ! ! D27 D(9,3,4,5) 179.9967 estimate D2E/DX2 ! ! D28 D(9,3,4,10) -0.004 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0006 estimate D2E/DX2 ! ! D30 D(3,4,5,11) 179.9918 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -179.9987 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -0.0076 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0065 estimate D2E/DX2 ! ! D34 D(4,5,6,12) 179.9934 estimate D2E/DX2 ! ! D35 D(11,5,6,1) -179.9977 estimate D2E/DX2 ! ! D36 D(11,5,6,12) 0.0022 estimate D2E/DX2 ! ! D37 D(1,7,15,8) 0.0008 estimate D2E/DX2 ! ! D38 D(1,7,15,16) 113.3632 estimate D2E/DX2 ! ! D39 D(1,7,15,17) 158.9993 estimate D2E/DX2 ! ! D40 D(13,7,15,8) -119.6813 estimate D2E/DX2 ! ! D41 D(13,7,15,16) -6.3188 estimate D2E/DX2 ! ! D42 D(13,7,15,17) 39.3172 estimate D2E/DX2 ! ! D43 D(18,7,15,8) 119.6828 estimate D2E/DX2 ! ! D44 D(18,7,15,16) -126.9548 estimate D2E/DX2 ! ! D45 D(18,7,15,17) -81.3187 estimate D2E/DX2 ! ! D46 D(2,8,15,7) -0.003 estimate D2E/DX2 ! ! D47 D(2,8,15,16) -162.2408 estimate D2E/DX2 ! ! D48 D(2,8,15,17) -110.9035 estimate D2E/DX2 ! ! D49 D(14,8,15,7) 119.6771 estimate D2E/DX2 ! ! D50 D(14,8,15,16) -42.5606 estimate D2E/DX2 ! ! D51 D(14,8,15,17) 8.7767 estimate D2E/DX2 ! ! D52 D(19,8,15,7) -119.6832 estimate D2E/DX2 ! ! D53 D(19,8,15,16) 78.0791 estimate D2E/DX2 ! ! D54 D(19,8,15,17) 129.4163 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.105567 0.967830 -0.606385 2 6 0 0.340212 0.967830 -0.606385 3 6 0 1.038900 2.158270 -0.606385 4 6 0 0.312405 3.360758 -0.606255 5 6 0 -1.077558 3.360757 -0.606138 6 6 0 -1.804108 2.158292 -0.606133 7 6 0 -1.532571 -0.425889 -0.606615 8 6 0 0.767189 -0.425729 -0.606528 9 1 0 2.137687 2.174803 -0.606532 10 1 0 0.858372 4.316000 -0.606235 11 1 0 -1.623563 4.315966 -0.605900 12 1 0 -2.902870 2.174994 -0.605931 13 1 0 -2.115268 -0.625229 0.268386 14 1 0 1.349779 -0.625067 0.268545 15 16 0 -0.382946 -1.237369 -0.606707 16 8 0 0.782404 -2.324248 -0.107152 17 8 0 -1.517138 -2.312827 -0.018577 18 1 0 -2.115216 -0.624957 -1.481713 19 1 0 1.349899 -0.624851 -1.481570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445779 0.000000 3 C 2.452730 1.380331 0.000000 4 C 2.781501 2.393090 1.404910 0.000000 5 C 2.393091 2.781397 2.434208 1.389963 0.000000 6 C 1.380275 2.452613 2.843008 2.434246 1.404919 7 C 1.457664 2.334474 3.645592 4.212200 3.813886 8 C 2.334357 1.457503 2.598245 3.813701 4.211955 9 H 3.460561 2.165110 1.098911 2.176728 3.426994 10 H 3.881662 3.388028 2.165269 1.100258 2.158776 11 H 3.387969 3.881550 3.427005 2.158795 1.100248 12 H 2.165073 3.460466 3.941806 3.426956 2.176648 13 H 2.079077 3.054906 4.296728 4.748336 4.210668 14 H 3.054759 2.078954 2.934129 4.210490 4.748035 15 S 2.320578 2.320746 3.681306 4.650407 4.650296 16 O 3.827720 3.358950 4.517520 5.726194 6.002310 17 O 3.358217 3.815492 5.183586 5.990173 5.720841 18 H 2.079077 3.054881 4.296627 4.748231 4.210615 19 H 3.054815 2.078954 2.934013 4.210422 4.748052 6 7 8 9 10 6 C 0.000000 7 C 2.598408 0.000000 8 C 3.645371 2.299760 0.000000 9 H 3.941830 4.498266 2.939563 0.000000 10 H 3.427025 5.310567 4.742606 2.494268 0.000000 11 H 2.165214 4.742728 5.310308 4.328000 2.481935 12 H 1.098889 2.939781 4.498121 5.040557 4.327915 13 H 2.934212 1.070000 3.018913 5.166555 5.832945 14 H 4.296412 3.018861 1.070000 3.037406 5.041911 15 S 3.681062 1.407174 1.407683 4.242229 5.690411 16 O 5.199249 3.035183 1.963156 4.725212 6.659410 17 O 4.518682 1.976503 3.020758 5.817411 7.066098 18 H 2.934264 1.070000 3.018924 5.166409 5.832816 19 H 4.296514 3.018902 1.070000 3.037164 5.041807 11 12 13 14 15 11 H 0.000000 12 H 2.494070 0.000000 13 H 5.041980 3.037433 0.000000 14 H 5.832601 5.166244 3.465048 0.000000 15 S 5.690225 4.241962 2.035054 2.035514 0.000000 16 O 7.080245 5.837225 3.379970 1.830377 1.670000 17 O 6.655612 4.733474 1.813310 3.339190 1.670000 18 H 5.041973 3.037617 1.750099 3.881958 2.035054 19 H 5.832662 5.166422 3.881976 1.750116 2.035514 16 17 18 19 16 O 0.000000 17 O 2.301276 0.000000 18 H 3.629491 2.312438 0.000000 19 H 2.258102 3.634490 3.465115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675672 -0.723386 0.060974 2 6 0 0.671807 0.722342 0.049560 3 6 0 1.857875 1.423573 -0.033082 4 6 0 3.059768 0.699695 -0.105383 5 6 0 3.063475 -0.690220 -0.094527 6 6 0 1.865481 -1.419338 -0.010891 7 6 0 -0.713959 -1.153379 0.154871 8 6 0 -0.719953 1.146301 0.136618 9 1 0 1.871445 2.522359 -0.042681 10 1 0 4.011540 1.247703 -0.171602 11 1 0 4.018119 -1.234148 -0.152340 12 1 0 1.885073 -2.518028 -0.003500 13 1 0 -0.967996 -1.743531 -0.700750 14 1 0 -0.977107 1.721395 -0.728274 15 16 0 -1.526800 -0.005543 0.198461 16 8 0 -2.646864 1.153400 -0.238811 17 8 0 -2.635057 -1.146751 -0.309784 18 1 0 -0.854372 -1.729388 1.045600 19 1 0 -0.863539 1.735606 1.018095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7699608 0.7438398 0.5971466 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.276835146986 -1.367002202458 0.115223955777 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.269531005981 1.365029250023 0.093654719396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.510875219160 2.690163404302 -0.062516472929 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.782123144109 1.322232671260 -0.199145893845 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.789129094151 -1.304327275548 -0.178629867327 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.525248867285 -2.682160228361 -0.020580195298 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.349187154478 -2.179570699496 0.292663468756 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.360514574333 2.166194235573 0.258170246266 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.536519219132 4.766567392882 -0.080655983764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.580711481308 2.357817249152 -0.324280693061 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.593145211385 -2.332202492698 -0.287880835140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.562270960399 -4.758382379517 -0.006613789362 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.829246451561 -3.294796258859 -1.324224645708 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.846465292329 3.252965716768 -1.376238449277 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -2.885233479555 -0.010475143092 0.375036869854 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -5.001847598757 2.179610388660 -0.451288034548 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.979535323343 -2.167044570169 -0.585406211419 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.614528461372 -3.268068783767 1.975897872712 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.631852110459 3.279820365800 1.923920808899 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 348.1796522461 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) = 0.372236045034 A.U. after 23 cycles NFock= 22 Conv=0.42D-08 -V/T= 1.0108 ********************************************************************** 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 -- -1.33633 -1.13258 -1.10273 -1.00354 -0.98922 Alpha occ. eigenvalues -- -0.88751 -0.84496 -0.80531 -0.75632 -0.74515 Alpha occ. eigenvalues -- -0.69610 -0.66830 -0.62382 -0.60691 -0.60125 Alpha occ. eigenvalues -- -0.57622 -0.55933 -0.55389 -0.51782 -0.50010 Alpha occ. eigenvalues -- -0.49742 -0.47853 -0.40072 -0.39790 -0.38733 Alpha occ. eigenvalues -- -0.36926 -0.32929 -0.31825 -0.29560 Alpha virt. eigenvalues -- -0.03631 -0.02931 -0.01986 0.05222 0.05550 Alpha virt. eigenvalues -- 0.07748 0.08471 0.10952 0.13180 0.13540 Alpha virt. eigenvalues -- 0.13890 0.14014 0.14159 0.14967 0.16391 Alpha virt. eigenvalues -- 0.16946 0.17363 0.17585 0.18551 0.18790 Alpha virt. eigenvalues -- 0.19021 0.19461 0.21219 0.33906 0.34220 Alpha virt. eigenvalues -- 0.34455 0.34902 0.37871 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.33633 -1.13258 -1.10273 -1.00354 -0.98922 1 1 C 1S 0.25199 0.31067 0.18818 -0.30661 -0.20512 2 1PX -0.13214 0.15958 -0.07601 0.06538 -0.14361 3 1PY 0.06390 0.05248 -0.12183 -0.07921 0.13792 4 1PZ 0.00914 -0.00844 0.00658 -0.01145 0.00645 5 2 C 1S 0.25165 0.30798 -0.19027 -0.31505 0.19562 6 1PX -0.13170 0.16058 0.07305 0.06258 0.14346 7 1PY -0.06462 -0.05337 -0.12115 0.07361 0.14057 8 1PZ 0.01013 -0.00770 -0.00466 -0.01235 -0.00928 9 3 C 1S 0.04217 0.36207 -0.12165 0.02756 0.46558 10 1PX -0.04129 0.01086 0.05602 0.18226 0.01515 11 1PY -0.02448 -0.14189 0.00408 -0.01029 -0.01947 12 1PZ 0.00307 0.00152 -0.00407 -0.01321 0.00041 13 4 C 1S 0.00885 0.37726 -0.03050 0.35193 0.24391 14 1PX -0.01378 -0.12022 0.02155 0.02839 -0.10151 15 1PY -0.00419 -0.07295 -0.01992 -0.08987 0.17069 16 1PZ 0.00097 0.00906 -0.00133 -0.00097 0.00566 17 5 C 1S 0.00887 0.37774 0.02248 0.35841 -0.23232 18 1PX -0.01382 -0.12093 -0.01953 0.02496 0.10194 19 1PY 0.00412 0.07208 -0.02161 0.08526 0.17426 20 1PZ 0.00091 0.00795 0.00151 -0.00214 -0.00847 21 6 C 1S 0.04232 0.36395 0.11565 0.04157 -0.46557 22 1PX -0.04153 0.00929 -0.05745 0.18147 -0.00901 23 1PY 0.02433 0.14208 0.00151 0.01159 -0.01919 24 1PZ 0.00271 -0.00060 0.00408 -0.01334 -0.00067 25 7 C 1S 0.41260 -0.04483 0.46019 -0.01937 0.08992 26 1PX -0.02359 0.11191 -0.03686 -0.22989 -0.12142 27 1PY 0.17269 -0.01828 -0.02171 -0.00105 0.01342 28 1PZ 0.00086 -0.00313 0.00152 -0.00941 0.00306 29 8 C 1S 0.41215 -0.05074 -0.45862 -0.02294 -0.08974 30 1PX -0.02296 0.11242 0.03818 -0.23381 0.11510 31 1PY -0.17270 0.01855 -0.02174 -0.00104 0.01337 32 1PZ 0.00358 -0.00364 -0.00242 -0.00808 -0.00494 33 9 H 1S 0.01177 0.09944 -0.05372 0.00952 0.19781 34 10 H 1S -0.00058 0.10721 -0.01027 0.14776 0.10725 35 11 H 1S -0.00058 0.10738 0.00778 0.15055 -0.10225 36 12 H 1S 0.01182 0.10024 0.05206 0.01554 -0.19792 37 13 H 1S 0.13564 -0.02256 0.20491 0.02727 0.04644 38 14 H 1S 0.13560 -0.02510 -0.20422 0.02518 -0.04494 39 15 S 1S 0.52891 -0.17334 -0.00060 0.30301 0.00420 40 1PX 0.18989 0.02902 0.00266 -0.17707 -0.00108 41 1PY 0.00050 -0.00276 -0.39282 0.00021 -0.15808 42 1PZ -0.01546 0.00954 0.00067 -0.04360 -0.00130 43 1D 0 -0.03874 0.01016 0.00037 -0.01482 0.00004 44 1D+1 0.00176 -0.00312 0.00086 0.01032 0.00053 45 1D-1 -0.00041 0.00002 0.00744 0.00063 0.00467 46 1D+2 -0.01077 0.01364 0.00035 -0.02840 -0.00029 47 1D-2 -0.00028 -0.00009 -0.05072 -0.00080 -0.00939 48 16 O 1S 0.06276 -0.06945 -0.17838 0.24799 -0.11324 49 1PX 0.08603 -0.04647 -0.11458 0.10439 -0.05466 50 1PY -0.04382 0.03395 0.02060 -0.10087 0.01189 51 1PZ 0.01919 -0.01562 -0.03077 0.03995 -0.01659 52 17 O 1S 0.06281 -0.06661 0.17299 0.24611 0.11698 53 1PX 0.08515 -0.04405 0.11092 0.10245 0.05585 54 1PY 0.04314 -0.03306 0.01692 0.09905 0.01302 55 1PZ 0.02281 -0.01779 0.03530 0.04688 0.01999 56 18 H 1S 0.13866 -0.01878 0.20930 0.00356 0.04171 57 19 H 1S 0.13833 -0.02158 -0.20906 0.00268 -0.04217 6 7 8 9 10 O O O O O Eigenvalues -- -0.88751 -0.84496 -0.80531 -0.75632 -0.74515 1 1 C 1S 0.11926 -0.23351 -0.19749 0.15087 -0.07104 2 1PX 0.20487 0.06744 0.02908 0.12742 0.14768 3 1PY -0.03524 0.14483 -0.30827 -0.11450 0.11301 4 1PZ -0.02906 -0.01367 0.02184 -0.02219 0.03561 5 2 C 1S 0.11695 0.23550 -0.18736 -0.15141 -0.08766 6 1PX 0.20627 -0.07006 0.02847 -0.14958 0.12828 7 1PY 0.03461 0.14065 0.31484 -0.08933 -0.12311 8 1PZ -0.02931 0.00727 0.01644 0.01002 0.03934 9 3 C 1S 0.22168 -0.06504 0.26434 -0.09337 0.08296 10 1PX -0.13279 -0.24450 0.03011 0.24989 0.08678 11 1PY 0.00695 -0.00404 0.18686 0.01055 -0.03110 12 1PZ 0.00512 0.01658 0.00387 -0.01686 0.01103 13 4 C 1S -0.26571 -0.23238 -0.05868 0.22740 -0.05718 14 1PX -0.16155 0.00968 -0.08018 0.06827 -0.14500 15 1PY 0.14024 -0.16206 0.16820 0.14942 0.09289 16 1PZ 0.00787 0.00043 0.00610 -0.00567 0.01473 17 5 C 1S -0.26904 0.23353 -0.04866 -0.21801 -0.08492 18 1PX -0.16031 -0.00756 -0.07827 -0.05194 -0.15333 19 1PY -0.13864 -0.16035 -0.17540 0.14996 -0.07491 20 1PZ 0.01000 0.00164 0.00877 0.00037 0.01654 21 6 C 1S 0.21941 0.06168 0.26361 0.09218 0.09657 22 1PX -0.13558 0.24487 0.04274 -0.25258 0.05591 23 1PY -0.00763 -0.00135 -0.18720 -0.00613 0.03162 24 1PZ 0.00534 -0.01779 0.00620 0.01191 0.01242 25 7 C 1S -0.10484 -0.11114 0.17562 -0.17413 -0.17564 26 1PX -0.06405 -0.23381 -0.06137 0.06462 -0.17537 27 1PY -0.04847 0.03562 -0.16724 0.00981 0.33396 28 1PZ -0.05617 -0.02110 0.07791 -0.07612 0.13518 29 8 C 1S -0.10716 0.10810 0.17321 0.19868 -0.15174 30 1PX -0.06666 0.23493 -0.05353 -0.04233 -0.17372 31 1PY 0.04718 0.03269 0.16722 0.04610 -0.32675 32 1PZ -0.05382 0.00668 0.07125 0.03204 0.14383 33 9 H 1S 0.10073 -0.03395 0.22653 -0.03378 0.01755 34 10 H 1S -0.15687 -0.14342 -0.01663 0.18325 -0.07501 35 11 H 1S -0.15873 0.14406 -0.00969 -0.17011 -0.09781 36 12 H 1S 0.09970 0.03157 0.22675 0.04265 0.02351 37 13 H 1S 0.01313 -0.01100 0.09666 -0.04135 -0.22442 38 14 H 1S 0.01051 0.01512 0.09686 0.08078 -0.21538 39 15 S 1S 0.10927 0.00069 -0.03272 -0.01993 0.31434 40 1PX -0.26084 0.00019 0.09274 -0.00030 0.11089 41 1PY -0.00092 -0.18555 -0.00176 0.00113 -0.00140 42 1PZ -0.09084 -0.00977 0.08347 -0.02304 0.13174 43 1D 0 -0.00612 0.00073 0.00329 0.00106 -0.00273 44 1D+1 0.01051 0.00060 -0.00094 -0.00083 0.00677 45 1D-1 0.00159 0.01698 -0.00137 0.02124 0.00054 46 1D+2 -0.00558 0.00031 -0.03510 -0.00065 0.00582 47 1D-2 -0.00042 0.04834 -0.00062 0.07977 0.00487 48 16 O 1S 0.36954 -0.39053 -0.21668 -0.43863 -0.31688 49 1PX 0.07140 -0.08591 0.00512 0.00148 0.00731 50 1PY -0.10730 0.03842 0.07067 0.04128 -0.05994 51 1PZ 0.02803 -0.03430 0.00164 -0.01500 0.04625 52 17 O 1S 0.37430 0.39398 -0.22368 0.45600 -0.26088 53 1PX 0.07256 0.08632 0.00325 0.00313 0.00505 54 1PY 0.10649 0.03881 -0.07128 0.03146 0.06252 55 1PZ 0.03504 0.03617 -0.00032 0.00233 0.04777 56 18 H 1S -0.04518 -0.05342 0.17289 -0.11996 -0.11998 57 19 H 1S -0.04452 0.04384 0.16861 0.12093 -0.10533 11 12 13 14 15 O O O O O Eigenvalues -- -0.69610 -0.66830 -0.62382 -0.60691 -0.60125 1 1 C 1S 0.03623 0.05537 0.17720 -0.03043 -0.08425 2 1PX 0.09909 -0.18740 -0.19472 -0.00171 -0.20359 3 1PY 0.00685 0.01079 -0.06383 0.01202 0.18402 4 1PZ 0.19038 0.10161 -0.00280 -0.12571 0.03248 5 2 C 1S 0.03558 0.05532 -0.18118 0.02555 -0.08199 6 1PX 0.08427 -0.18652 0.19511 -0.00637 -0.20355 7 1PY -0.00498 -0.01009 -0.06221 0.00667 -0.18391 8 1PZ 0.19166 0.10230 0.00993 0.12717 0.02918 9 3 C 1S -0.07279 0.06620 0.17838 -0.02228 0.00747 10 1PX -0.06251 0.05540 -0.02549 0.00895 0.38940 11 1PY -0.12124 0.27006 0.17839 -0.04300 -0.07929 12 1PZ 0.08147 0.03211 0.01188 0.05878 -0.01693 13 4 C 1S 0.00332 0.02438 -0.18674 0.02483 0.01422 14 1PX -0.01693 0.21585 -0.14997 0.00800 -0.35807 15 1PY -0.11253 0.20586 -0.10172 0.01473 0.17641 16 1PZ 0.03531 0.00236 0.01399 0.01733 0.02751 17 5 C 1S -0.00882 0.02453 0.18665 -0.02437 0.01209 18 1PX -0.02419 0.21738 0.14173 -0.02556 -0.35845 19 1PY 0.12082 -0.20479 -0.10037 0.00815 -0.17686 20 1PZ 0.03389 0.00545 -0.01017 -0.01604 0.03125 21 6 C 1S -0.06344 0.06585 -0.17807 0.02291 0.00918 22 1PX -0.07433 0.05713 0.02957 0.00824 0.38994 23 1PY 0.12102 -0.26991 0.18243 -0.03955 0.07760 24 1PZ 0.08034 0.03605 -0.01207 -0.05874 -0.01529 25 7 C 1S 0.02318 -0.07994 0.01625 0.01972 0.05897 26 1PX -0.02535 0.20024 0.33689 -0.07807 0.07288 27 1PY -0.14839 0.17850 0.04342 -0.00568 -0.01715 28 1PZ 0.45166 0.16237 -0.12028 -0.54577 0.03242 29 8 C 1S 0.03588 -0.07976 -0.01496 -0.01586 0.05991 30 1PX -0.01504 0.19997 -0.33592 0.07926 0.07165 31 1PY 0.15700 -0.17313 0.04309 0.00338 0.01566 32 1PZ 0.45023 0.16898 0.12874 0.54691 0.00538 33 9 H 1S -0.10989 0.20412 0.20983 -0.04122 -0.04743 34 10 H 1S -0.04479 0.19881 -0.21508 0.02163 -0.14642 35 11 H 1S -0.05657 0.19920 0.20959 -0.02970 -0.14869 36 12 H 1S -0.10491 0.20443 -0.21246 0.03874 -0.04406 37 13 H 1S -0.13054 -0.18770 0.00168 0.26825 0.01297 38 14 H 1S -0.12799 -0.18988 -0.00507 -0.26768 0.02442 39 15 S 1S -0.01498 0.00032 -0.00096 -0.00464 -0.15956 40 1PX -0.10099 -0.01695 0.00214 0.00482 0.08029 41 1PY -0.00276 0.00049 0.12762 -0.01611 0.00047 42 1PZ 0.27923 0.07740 -0.00070 0.00380 -0.00442 43 1D 0 -0.00171 -0.00372 -0.00009 -0.00123 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0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.83285 37 13 H 1S 0.00000 0.64738 38 14 H 1S 0.00000 0.00000 0.65210 39 15 S 1S 0.00000 0.00000 0.00000 1.12948 40 1PX 0.00000 0.00000 0.00000 0.00000 0.70656 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67974 42 1PZ 0.00000 0.55218 43 1D 0 0.00000 0.00000 0.00541 44 1D+1 0.00000 0.00000 0.00000 0.02319 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03635 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02871 47 1D-2 0.00000 0.22613 48 16 O 1S 0.00000 0.00000 1.94966 49 1PX 0.00000 0.00000 0.00000 1.76595 50 1PY 0.00000 0.00000 0.00000 0.00000 1.64621 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.69864 52 17 O 1S 0.00000 1.94930 53 1PX 0.00000 0.00000 1.76576 54 1PY 0.00000 0.00000 0.00000 1.65618 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.69008 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.72731 57 19 H 1S 0.00000 0.72477 Gross orbital populations: 1 1 1 C 1S 1.08697 2 1PX 0.92920 3 1PY 0.96222 4 1PZ 1.04414 5 2 C 1S 1.08857 6 1PX 0.93420 7 1PY 0.96324 8 1PZ 1.04346 9 3 C 1S 1.10548 10 1PX 0.96472 11 1PY 1.07526 12 1PZ 0.99204 13 4 C 1S 1.10854 14 1PX 1.04305 15 1PY 0.99617 16 1PZ 0.98550 17 5 C 1S 1.10842 18 1PX 1.04313 19 1PY 0.99563 20 1PZ 0.98525 21 6 C 1S 1.10547 22 1PX 0.96506 23 1PY 1.07550 24 1PZ 0.99365 25 7 C 1S 1.11860 26 1PX 1.12713 27 1PY 1.33695 28 1PZ 1.32100 29 8 C 1S 1.11757 30 1PX 1.11933 31 1PY 1.33583 32 1PZ 1.32114 33 9 H 1S 0.83286 34 10 H 1S 0.84035 35 11 H 1S 0.84041 36 12 H 1S 0.83285 37 13 H 1S 0.64738 38 14 H 1S 0.65210 39 15 S 1S 1.12948 40 1PX 0.70656 41 1PY 0.67974 42 1PZ 0.55218 43 1D 0 0.00541 44 1D+1 0.02319 45 1D-1 0.03635 46 1D+2 0.02871 47 1D-2 0.22613 48 16 O 1S 1.94966 49 1PX 1.76595 50 1PY 1.64621 51 1PZ 1.69864 52 17 O 1S 1.94930 53 1PX 1.76576 54 1PY 1.65618 55 1PZ 1.69008 56 18 H 1S 0.72731 57 19 H 1S 0.72477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022544 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.029466 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137494 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133256 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.132445 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139690 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.903677 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.893868 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832863 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.840355 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840415 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.832853 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.647384 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.652104 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.387736 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 7.060457 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 7.061317 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.727307 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.724770 Mulliken charges: 1 1 C -0.022544 2 C -0.029466 3 C -0.137494 4 C -0.133256 5 C -0.132445 6 C -0.139690 7 C -0.903677 8 C -0.893868 9 H 0.167137 10 H 0.159645 11 H 0.159585 12 H 0.167147 13 H 0.352616 14 H 0.347896 15 S 2.612264 16 O -1.060457 17 O -1.061317 18 H 0.272693 19 H 0.275230 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022544 2 C -0.029466 3 C 0.029643 4 C 0.026389 5 C 0.027140 6 C 0.027457 7 C -0.278368 8 C -0.270742 15 S 2.612264 16 O -1.060457 17 O -1.061317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2916 Y= -0.0663 Z= 4.4905 Tot= 12.1519 N-N= 3.481796522461D+02 E-N=-6.232248073691D+02 KE=-3.442668980154D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.336328 -1.219716 2 O -1.132576 -1.088843 3 O -1.102730 -1.052625 4 O -1.003539 -0.931391 5 O -0.989220 -0.951917 6 O -0.887512 -0.819149 7 O -0.844964 -0.772317 8 O -0.805307 -0.760141 9 O -0.756320 -0.709099 10 O -0.745154 -0.673137 11 O -0.696099 -0.627540 12 O -0.668295 -0.621386 13 O -0.623822 -0.583193 14 O -0.606910 -0.555919 15 O -0.601247 -0.516919 16 O -0.576218 -0.527242 17 O -0.559334 -0.495887 18 O -0.553888 -0.452864 19 O -0.517815 -0.475731 20 O -0.500099 -0.453965 21 O -0.497418 -0.406825 22 O -0.478533 -0.436474 23 O -0.400716 -0.397699 24 O -0.397896 -0.373693 25 O -0.387330 -0.296328 26 O -0.369261 -0.313510 27 O -0.329286 -0.241099 28 O -0.318251 -0.241459 29 O -0.295599 -0.217276 30 V -0.036314 -0.287505 31 V -0.029313 -0.284163 32 V -0.019855 -0.219370 33 V 0.052220 -0.242005 34 V 0.055496 -0.201617 35 V 0.077480 -0.210966 36 V 0.084714 -0.191908 37 V 0.109518 -0.217681 38 V 0.131804 -0.197840 39 V 0.135400 -0.250578 40 V 0.138903 -0.242279 41 V 0.140138 -0.179247 42 V 0.141595 -0.204937 43 V 0.149672 -0.201250 44 V 0.163910 -0.250991 45 V 0.169460 -0.182916 46 V 0.173627 -0.178927 47 V 0.175852 -0.202197 48 V 0.185506 -0.239466 49 V 0.187899 -0.233263 50 V 0.190206 -0.200826 51 V 0.194610 -0.221418 52 V 0.212187 -0.144057 53 V 0.339065 -0.128791 54 V 0.342202 -0.105271 55 V 0.344546 -0.115252 56 V 0.349015 -0.093622 57 V 0.378706 -0.119612 Total kinetic energy from orbitals=-3.442668980154D+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 0.017374259 0.072894809 -0.002885195 2 6 -0.017313077 0.073664013 -0.002705679 3 6 0.007698483 -0.003721014 0.000109855 4 6 0.000868486 0.008453538 0.000084361 5 6 -0.000865570 0.008401704 0.000113184 6 6 -0.007936234 -0.003699563 0.000112153 7 6 -0.200747242 0.225771723 -0.058987159 8 6 0.199570823 0.227758609 -0.051237408 9 1 -0.004383147 -0.000460131 0.000206134 10 1 -0.002005337 -0.003743109 0.000074155 11 1 0.002000900 -0.003744816 0.000069708 12 1 0.004380977 -0.000435012 0.000210454 13 1 -0.053972188 -0.001345627 0.040109377 14 1 0.053299327 -0.000106654 0.039307721 15 16 0.003463711 -0.582714699 0.156910475 16 8 -0.053012352 -0.009232942 -0.035781682 17 8 0.051468494 -0.004916253 -0.033584877 18 1 -0.048890977 -0.001533242 -0.025816872 19 1 0.049000665 -0.001291333 -0.026308703 ------------------------------------------------------------------- Cartesian Forces: Max 0.582714699 RMS 0.101569707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.375255877 RMS 0.058924103 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01646 0.01660 0.02085 0.02100 0.02132 Eigenvalues --- 0.02141 0.02188 0.02224 0.02240 0.04453 Eigenvalues --- 0.05784 0.05968 0.06142 0.06934 0.08066 Eigenvalues --- 0.08068 0.09926 0.10076 0.10080 0.11017 Eigenvalues --- 0.14851 0.15197 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22605 0.24021 0.24099 Eigenvalues --- 0.24643 0.33654 0.33655 0.33803 0.33805 Eigenvalues --- 0.34736 0.34794 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37283 0.39757 0.39757 0.42018 Eigenvalues --- 0.43660 0.46214 0.47671 0.48700 1.04397 Eigenvalues --- 1.12442 RFO step: Lambda=-3.28355724D-01 EMin= 1.64613172D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04909072 RMS(Int)= 0.00185516 Iteration 2 RMS(Cart)= 0.00123354 RMS(Int)= 0.00049052 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00049049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73213 0.04563 0.00000 -0.00319 -0.00479 2.72734 R2 2.60834 0.00474 0.00000 0.00160 0.00152 2.60986 R3 2.75459 0.08615 0.00000 0.05704 0.05660 2.81119 R4 2.60845 0.00464 0.00000 0.00153 0.00146 2.60990 R5 2.75428 0.08698 0.00000 0.05773 0.05729 2.81157 R6 2.65490 0.00148 0.00000 0.00275 0.00283 2.65772 R7 2.07664 -0.00439 0.00000 -0.00361 -0.00361 2.07303 R8 2.62665 -0.00608 0.00000 -0.00097 -0.00082 2.62583 R9 2.07919 -0.00424 0.00000 -0.00350 -0.00350 2.07568 R10 2.65491 0.00142 0.00000 0.00271 0.00278 2.65770 R11 2.07917 -0.00424 0.00000 -0.00350 -0.00350 2.07567 R12 2.07660 -0.00439 0.00000 -0.00361 -0.00361 2.07299 R13 2.02201 0.06244 0.00000 0.04889 0.04889 2.07090 R14 2.65917 0.37437 0.00000 0.14964 0.15079 2.80996 R15 2.02201 0.04802 0.00000 0.03760 0.03760 2.05961 R16 2.02201 0.06119 0.00000 0.04791 0.04791 2.06991 R17 2.66013 0.37526 0.00000 0.15028 0.15143 2.81156 R18 2.02201 0.04844 0.00000 0.03793 0.03793 2.05993 R19 3.15584 -0.04169 0.00000 -0.03150 -0.03150 3.12434 R20 3.15584 -0.04362 0.00000 -0.03296 -0.03296 3.12288 A1 2.10144 -0.01211 0.00000 -0.00110 -0.00075 2.10069 A2 1.86809 0.06119 0.00000 0.01450 0.01301 1.88111 A3 2.31365 -0.04908 0.00000 -0.01340 -0.01227 2.30138 A4 2.10154 -0.01226 0.00000 -0.00128 -0.00092 2.10062 A5 1.86811 0.06107 0.00000 0.01445 0.01296 1.88107 A6 2.31354 -0.04882 0.00000 -0.01318 -0.01205 2.30149 A7 2.06738 0.01219 0.00000 0.00317 0.00288 2.07026 A8 2.11658 -0.00651 0.00000 -0.00205 -0.00190 2.11469 A9 2.09922 -0.00569 0.00000 -0.00113 -0.00098 2.09824 A10 2.11427 0.00004 0.00000 -0.00193 -0.00200 2.11227 A11 2.07888 -0.00014 0.00000 0.00083 0.00086 2.07975 A12 2.09003 0.00010 0.00000 0.00110 0.00113 2.09117 A13 2.11431 0.00003 0.00000 -0.00194 -0.00201 2.11230 A14 2.09008 0.00011 0.00000 0.00111 0.00115 2.09122 A15 2.07880 -0.00014 0.00000 0.00083 0.00086 2.07966 A16 2.06743 0.01211 0.00000 0.00308 0.00279 2.07023 A17 2.11664 -0.00644 0.00000 -0.00197 -0.00183 2.11481 A18 2.09911 -0.00567 0.00000 -0.00111 -0.00097 2.09815 A19 1.91508 -0.00473 0.00000 -0.01500 -0.01551 1.89958 A20 1.88815 0.00242 0.00000 0.03085 0.03164 1.91979 A21 1.91508 -0.00945 0.00000 -0.01923 -0.02005 1.89503 A22 1.91508 0.00872 0.00000 0.00603 0.00574 1.92082 A23 1.91517 -0.01421 0.00000 -0.01662 -0.01683 1.89834 A24 1.91508 0.01754 0.00000 0.01459 0.01463 1.92971 A25 1.91511 -0.00511 0.00000 -0.01565 -0.01616 1.89895 A26 1.88802 0.00188 0.00000 0.03039 0.03119 1.91921 A27 1.91511 -0.00952 0.00000 -0.01930 -0.02012 1.89499 A28 1.91511 0.00940 0.00000 0.00685 0.00658 1.92169 A29 1.91519 -0.01415 0.00000 -0.01649 -0.01671 1.89848 A30 1.91511 0.01778 0.00000 0.01480 0.01484 1.92995 A31 1.91241 -0.12657 0.00000 -0.09020 -0.08894 1.82347 A32 2.80959 0.03650 0.00000 0.03503 0.03570 2.84528 A33 1.38624 0.10628 0.00000 0.07579 0.07486 1.46110 A34 1.37461 0.10622 0.00000 0.07488 0.07375 1.44836 A35 2.75491 0.03223 0.00000 0.03124 0.03200 2.78691 A36 1.52023 -0.07077 0.00000 -0.04464 -0.04417 1.47606 D1 -0.00021 -0.00004 0.00000 -0.00004 -0.00004 -0.00025 D2 3.14148 0.00226 0.00000 0.00259 0.00272 -3.13898 D3 3.14143 -0.00232 0.00000 -0.00268 -0.00281 3.13862 D4 -0.00006 -0.00002 0.00000 -0.00005 -0.00005 -0.00011 D5 0.00021 -0.00097 0.00000 -0.00118 -0.00122 -0.00101 D6 -3.14138 -0.00077 0.00000 -0.00085 -0.00089 3.14091 D7 -3.14144 0.00198 0.00000 0.00224 0.00232 -3.13912 D8 0.00015 0.00219 0.00000 0.00257 0.00265 0.00280 D9 2.08888 0.01719 0.00000 0.02607 0.02609 2.11497 D10 0.00003 0.00792 0.00000 0.00900 0.00928 0.00931 D11 -2.08881 -0.00927 0.00000 -0.01598 -0.01560 -2.10442 D12 -1.05266 0.01453 0.00000 0.02298 0.02288 -1.02978 D13 -3.14151 0.00526 0.00000 0.00591 0.00607 -3.13544 D14 1.05283 -0.01194 0.00000 -0.01907 -0.01881 1.03402 D15 0.00011 0.00103 0.00000 0.00124 0.00127 0.00138 D16 -3.14144 0.00080 0.00000 0.00088 0.00091 -3.14052 D17 3.14156 -0.00195 0.00000 -0.00218 -0.00226 3.13930 D18 0.00002 -0.00218 0.00000 -0.00253 -0.00262 -0.00260 D19 -2.08874 -0.01744 0.00000 -0.02634 -0.02635 -2.11509 D20 0.00007 -0.00790 0.00000 -0.00892 -0.00919 -0.00912 D21 2.08888 0.00923 0.00000 0.01600 0.01562 2.10451 D22 1.05297 -0.01475 0.00000 -0.02326 -0.02314 1.02983 D23 -3.14140 -0.00521 0.00000 -0.00584 -0.00599 3.13579 D24 -1.05259 0.01192 0.00000 0.01908 0.01883 -1.03376 D25 -0.00001 -0.00101 0.00000 -0.00121 -0.00125 -0.00126 D26 3.14157 -0.00046 0.00000 -0.00060 -0.00061 3.14096 D27 3.14153 -0.00078 0.00000 -0.00086 -0.00090 3.14064 D28 -0.00007 -0.00024 0.00000 -0.00025 -0.00026 -0.00033 D29 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 D30 3.14145 0.00055 0.00000 0.00062 0.00065 -3.14109 D31 -3.14157 -0.00057 0.00000 -0.00064 -0.00066 3.14095 D32 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00013 D33 -0.00011 0.00101 0.00000 0.00122 0.00126 0.00114 D34 3.14148 0.00081 0.00000 0.00090 0.00093 -3.14078 D35 -3.14155 0.00044 0.00000 0.00058 0.00060 -3.14096 D36 0.00004 0.00024 0.00000 0.00026 0.00027 0.00031 D37 0.00001 -0.01312 0.00000 -0.01487 -0.01438 -0.01436 D38 1.97856 -0.00304 0.00000 0.00424 0.00441 1.98297 D39 2.77506 0.02596 0.00000 0.02239 0.02182 2.79688 D40 -2.08883 -0.01393 0.00000 -0.01871 -0.01834 -2.10717 D41 -0.11028 -0.00385 0.00000 0.00040 0.00045 -0.10984 D42 0.68621 0.02516 0.00000 0.01855 0.01786 0.70407 D43 2.08886 -0.01290 0.00000 -0.01116 -0.01043 2.07843 D44 -2.21578 -0.00282 0.00000 0.00795 0.00836 -2.20742 D45 -1.41928 0.02618 0.00000 0.02610 0.02577 -1.39351 D46 -0.00005 0.01312 0.00000 0.01484 0.01434 0.01429 D47 -2.83164 -0.02895 0.00000 -0.02512 -0.02452 -2.85616 D48 -1.93563 0.00579 0.00000 -0.00142 -0.00160 -1.93723 D49 2.08876 0.01353 0.00000 0.01811 0.01774 2.10650 D50 -0.74282 -0.02854 0.00000 -0.02185 -0.02113 -0.76395 D51 0.15318 0.00621 0.00000 0.00185 0.00179 0.15497 D52 -2.08887 0.01317 0.00000 0.01138 0.01064 -2.07823 D53 1.36274 -0.02891 0.00000 -0.02859 -0.02823 1.33451 D54 2.25874 0.00584 0.00000 -0.00488 -0.00530 2.25344 Item Value Threshold Converged? Maximum Force 0.375256 0.000450 NO RMS Force 0.058924 0.000300 NO Maximum Displacement 0.248678 0.001800 NO RMS Displacement 0.048780 0.001200 NO Predicted change in Energy=-1.465295D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104243 0.991222 -0.602133 2 6 0 0.339003 0.991221 -0.601795 3 6 0 1.036986 2.182951 -0.608049 4 6 0 0.312081 3.388134 -0.613010 5 6 0 -1.077447 3.388085 -0.613182 6 6 0 -1.802299 2.182886 -0.608413 7 6 0 -1.558496 -0.425339 -0.598826 8 6 0 0.793264 -0.425550 -0.598122 9 1 0 2.133877 2.198375 -0.608881 10 1 0 0.858177 4.341157 -0.617393 11 1 0 -1.623657 4.341032 -0.617581 12 1 0 -2.899167 2.198374 -0.609386 13 1 0 -2.178060 -0.596182 0.288803 14 1 0 1.412125 -0.595548 0.289519 15 16 0 -0.383237 -1.336162 -0.583351 16 8 0 0.744075 -2.455295 -0.124865 17 8 0 -1.478287 -2.444422 -0.032377 18 1 0 -2.164709 -0.597658 -1.488032 19 1 0 1.400057 -0.597944 -1.487129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443246 0.000000 3 C 2.450534 1.381101 0.000000 4 C 2.784112 2.397090 1.406406 0.000000 5 C 2.397039 2.784136 2.433763 1.389528 0.000000 6 C 1.381081 2.450567 2.839285 2.433772 1.406392 7 C 1.487617 2.367943 3.679646 4.247569 3.843673 8 C 2.368077 1.487820 2.619881 3.843949 4.247776 9 H 3.455819 2.163063 1.096999 2.175887 3.424621 10 H 3.882446 3.389964 2.165621 1.098405 2.157546 11 H 3.389876 3.882462 3.425847 2.157572 1.098395 12 H 2.163105 3.455867 3.936183 3.424566 2.175796 13 H 2.113458 3.106223 4.343322 4.784229 4.230758 14 H 3.105638 2.112787 2.943877 4.230175 4.783531 15 S 2.436579 2.436942 3.794970 4.775282 4.775074 16 O 3.939866 3.502859 4.672536 5.879674 6.140154 17 O 3.502596 3.928158 5.298168 6.128725 5.875045 18 H 2.105693 3.094919 4.330936 4.773541 4.222991 19 H 3.095187 2.105967 2.939044 4.223339 4.773912 6 7 8 9 10 6 C 0.000000 7 C 2.619613 0.000000 8 C 3.679808 2.351761 0.000000 9 H 3.936206 4.529635 2.946581 0.000000 10 H 3.425835 5.344169 4.767187 2.493792 0.000000 11 H 2.165546 4.766853 5.344360 4.325519 2.481834 12 H 1.096978 2.946419 4.529807 5.033043 4.325415 13 H 2.944387 1.095871 3.105563 5.216147 5.866621 14 H 4.342637 3.105273 1.095351 3.022260 5.049792 15 S 3.794478 1.486968 1.487813 4.339293 5.811559 16 O 5.313244 3.105993 2.084768 4.880826 6.815230 17 O 4.674268 2.098569 3.091255 5.910639 7.200375 18 H 2.938792 1.089896 3.093730 5.202744 5.855574 19 H 4.331309 3.093851 1.090070 3.021459 5.044283 11 12 13 14 15 11 H 0.000000 12 H 2.493586 0.000000 13 H 5.050246 3.022629 0.000000 14 H 5.865886 5.215483 3.590185 0.000000 15 S 5.811226 4.338609 2.128289 2.129257 0.000000 16 O 7.213805 5.929975 3.488021 2.019075 1.653330 17 O 6.812194 4.889519 2.002206 3.446220 1.652558 18 H 5.043915 3.021464 1.776886 3.994174 2.130135 19 H 5.855974 5.203187 3.994604 1.776691 2.131177 16 17 18 19 16 O 0.000000 17 O 2.224312 0.000000 18 H 3.710803 2.449621 0.000000 19 H 2.394959 3.716268 3.564766 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727846 -0.722028 0.055262 2 6 0 0.724099 0.721166 0.043649 3 6 0 1.911937 1.421644 -0.032579 4 6 0 3.116790 0.699298 -0.099851 5 6 0 3.120339 -0.690181 -0.088820 6 6 0 1.919224 -1.417542 -0.010030 7 6 0 -0.684792 -1.179226 0.147057 8 6 0 -0.691117 1.172449 0.127994 9 1 0 1.924551 2.518535 -0.041316 10 1 0 4.066692 1.247384 -0.161333 11 1 0 4.072985 -1.234364 -0.141747 12 1 0 1.937574 -2.514334 -0.001490 13 1 0 -0.911025 -1.806191 -0.722809 14 1 0 -0.919705 1.783868 -0.751612 15 16 0 -1.597742 -0.006016 0.181295 16 8 0 -2.747064 1.115289 -0.212702 17 8 0 -2.736453 -1.107711 -0.288333 18 1 0 -0.797737 -1.778694 1.050249 19 1 0 -0.807281 1.785943 1.021517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7910717 0.7036727 0.5710696 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 344.1953613793 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000279 -0.000601 0.000039 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.226718319877 A.U. after 17 cycles NFock= 16 Conv=0.70D-08 -V/T= 1.0066 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 0.017921353 0.031135913 -0.001688971 2 6 -0.017710858 0.031427232 -0.001600982 3 6 0.006655768 -0.004517602 0.000086493 4 6 0.001461482 0.005996076 -0.000049621 5 6 -0.001453449 0.005977466 -0.000027480 6 6 -0.006821426 -0.004542795 0.000081126 7 6 -0.131439590 0.168081905 -0.039160513 8 6 0.129595696 0.170549116 -0.033663487 9 1 -0.003589676 -0.000240601 0.000195499 10 1 -0.001550394 -0.003188280 0.000099517 11 1 0.001550670 -0.003188269 0.000096791 12 1 0.003591530 -0.000225346 0.000200076 13 1 -0.032067746 -0.001140460 0.018521679 14 1 0.031929498 -0.000688762 0.018166228 15 16 0.004387817 -0.455416830 0.142475329 16 8 -0.038311890 0.029071982 -0.040203095 17 8 0.035966318 0.032546025 -0.038424537 18 1 -0.032071275 -0.000755436 -0.012504813 19 1 0.031956172 -0.000881334 -0.012599238 ------------------------------------------------------------------- Cartesian Forces: Max 0.455416830 RMS 0.076948769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245988764 RMS 0.038128903 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.46D-01 DEPred=-1.47D-01 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4263D-01 Trust test= 9.93D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07979954 RMS(Int)= 0.01394758 Iteration 2 RMS(Cart)= 0.01696302 RMS(Int)= 0.00278765 Iteration 3 RMS(Cart)= 0.00013659 RMS(Int)= 0.00278496 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00278496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72734 0.02485 -0.00957 0.00000 -0.01855 2.70879 R2 2.60986 0.00150 0.00305 0.00000 0.00260 2.61246 R3 2.81119 0.03891 0.11320 0.00000 0.11061 2.92179 R4 2.60990 0.00145 0.00291 0.00000 0.00246 2.61236 R5 2.81157 0.03916 0.11458 0.00000 0.11197 2.92354 R6 2.65772 0.00080 0.00565 0.00000 0.00611 2.66383 R7 2.07303 -0.00359 -0.00723 0.00000 -0.00723 2.06580 R8 2.62583 -0.00322 -0.00164 0.00000 -0.00076 2.62507 R9 2.07568 -0.00354 -0.00700 0.00000 -0.00700 2.06868 R10 2.65770 0.00078 0.00557 0.00000 0.00602 2.66372 R11 2.07567 -0.00354 -0.00700 0.00000 -0.00700 2.06866 R12 2.07299 -0.00359 -0.00722 0.00000 -0.00722 2.06577 R13 2.07090 0.03331 0.09778 0.00000 0.09778 2.16867 R14 2.80996 0.24582 0.30158 0.00000 0.30753 3.11749 R15 2.05961 0.02816 0.07520 0.00000 0.07520 2.13480 R16 2.06991 0.03287 0.09581 0.00000 0.09581 2.16572 R17 2.81156 0.24599 0.30285 0.00000 0.30880 3.12036 R18 2.05993 0.02820 0.07585 0.00000 0.07585 2.13579 R19 3.12434 -0.05695 -0.06300 0.00000 -0.06300 3.06134 R20 3.12288 -0.05847 -0.06592 0.00000 -0.06592 3.05696 A1 2.10069 -0.00675 -0.00150 0.00000 0.00053 2.10122 A2 1.88111 0.04131 0.02603 0.00000 0.01739 1.89849 A3 2.30138 -0.03457 -0.02454 0.00000 -0.01796 2.28342 A4 2.10062 -0.00683 -0.00184 0.00000 0.00019 2.10081 A5 1.88107 0.04117 0.02593 0.00000 0.01727 1.89835 A6 2.30149 -0.03435 -0.02410 0.00000 -0.01751 2.28398 A7 2.07026 0.00721 0.00576 0.00000 0.00406 2.07432 A8 2.11469 -0.00381 -0.00380 0.00000 -0.00295 2.11173 A9 2.09824 -0.00341 -0.00196 0.00000 -0.00111 2.09713 A10 2.11227 -0.00040 -0.00399 0.00000 -0.00433 2.10794 A11 2.07975 -0.00005 0.00172 0.00000 0.00189 2.08164 A12 2.09117 0.00045 0.00227 0.00000 0.00244 2.09360 A13 2.11230 -0.00040 -0.00402 0.00000 -0.00436 2.10795 A14 2.09122 0.00045 0.00229 0.00000 0.00246 2.09368 A15 2.07966 -0.00005 0.00172 0.00000 0.00189 2.08155 A16 2.07023 0.00716 0.00558 0.00000 0.00389 2.07412 A17 2.11481 -0.00376 -0.00365 0.00000 -0.00280 2.11201 A18 2.09815 -0.00340 -0.00193 0.00000 -0.00109 2.09706 A19 1.89958 0.00130 -0.03101 0.00000 -0.03394 1.86563 A20 1.91979 -0.00665 0.06329 0.00000 0.06754 1.98733 A21 1.89503 -0.00345 -0.04010 0.00000 -0.04490 1.85014 A22 1.92082 0.00560 0.01148 0.00000 0.01009 1.93092 A23 1.89834 -0.01193 -0.03365 0.00000 -0.03496 1.86339 A24 1.92971 0.01477 0.02926 0.00000 0.02942 1.95913 A25 1.89895 0.00125 -0.03232 0.00000 -0.03533 1.86362 A26 1.91921 -0.00670 0.06239 0.00000 0.06664 1.98585 A27 1.89499 -0.00350 -0.04024 0.00000 -0.04500 1.84999 A28 1.92169 0.00585 0.01316 0.00000 0.01183 1.93352 A29 1.89848 -0.01193 -0.03343 0.00000 -0.03484 1.86364 A30 1.92995 0.01466 0.02968 0.00000 0.02983 1.95978 A31 1.82347 -0.06932 -0.17788 0.00000 -0.16979 1.65368 A32 2.84528 0.03594 0.07139 0.00000 0.07360 2.91889 A33 1.46110 0.05306 0.14971 0.00000 0.14328 1.60438 A34 1.44836 0.05183 0.14750 0.00000 0.13985 1.58822 A35 2.78691 0.03181 0.06401 0.00000 0.06694 2.85385 A36 1.47606 -0.02163 -0.08833 0.00000 -0.08548 1.39059 D1 -0.00025 -0.00006 -0.00008 0.00000 -0.00006 -0.00032 D2 -3.13898 0.00202 0.00545 0.00000 0.00615 -3.13283 D3 3.13862 -0.00208 -0.00562 0.00000 -0.00629 3.13233 D4 -0.00011 0.00000 -0.00009 0.00000 -0.00008 -0.00019 D5 -0.00101 -0.00076 -0.00244 0.00000 -0.00264 -0.00365 D6 3.14091 -0.00061 -0.00178 0.00000 -0.00198 3.13894 D7 -3.13912 0.00168 0.00464 0.00000 0.00508 -3.13404 D8 0.00280 0.00182 0.00530 0.00000 0.00574 0.00854 D9 2.11497 0.01081 0.05218 0.00000 0.05193 2.16690 D10 0.00931 0.00719 0.01855 0.00000 0.01984 0.02915 D11 -2.10442 -0.00471 -0.03120 0.00000 -0.02879 -2.13320 D12 -1.02978 0.00855 0.04576 0.00000 0.04489 -0.98489 D13 -3.13544 0.00493 0.01213 0.00000 0.01279 -3.12265 D14 1.03402 -0.00697 -0.03762 0.00000 -0.03584 0.99819 D15 0.00138 0.00083 0.00254 0.00000 0.00272 0.00410 D16 -3.14052 0.00066 0.00183 0.00000 0.00202 -3.13850 D17 3.13930 -0.00166 -0.00452 0.00000 -0.00498 3.13432 D18 -0.00260 -0.00184 -0.00524 0.00000 -0.00568 -0.00828 D19 -2.11509 -0.01106 -0.05269 0.00000 -0.05235 -2.16744 D20 -0.00912 -0.00719 -0.01838 0.00000 -0.01966 -0.02878 D21 2.10451 0.00451 0.03125 0.00000 0.02883 2.13334 D22 1.02983 -0.00874 -0.04629 0.00000 -0.04532 0.98451 D23 3.13579 -0.00487 -0.01198 0.00000 -0.01262 3.12317 D24 -1.03376 0.00683 0.03765 0.00000 0.03586 -0.99790 D25 -0.00126 -0.00081 -0.00250 0.00000 -0.00268 -0.00394 D26 3.14096 -0.00039 -0.00123 0.00000 -0.00128 3.13968 D27 3.14064 -0.00063 -0.00179 0.00000 -0.00198 3.13865 D28 -0.00033 -0.00021 -0.00052 0.00000 -0.00059 -0.00092 D29 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00004 D30 -3.14109 0.00043 0.00129 0.00000 0.00142 -3.13967 D31 3.14095 -0.00044 -0.00132 0.00000 -0.00144 3.13951 D32 -0.00013 0.00000 0.00001 0.00000 0.00001 -0.00011 D33 0.00114 0.00080 0.00252 0.00000 0.00270 0.00384 D34 -3.14078 0.00066 0.00186 0.00000 0.00204 -3.13873 D35 -3.14096 0.00036 0.00119 0.00000 0.00125 -3.13970 D36 0.00031 0.00022 0.00054 0.00000 0.00060 0.00091 D37 -0.01436 -0.01035 -0.02875 0.00000 -0.02621 -0.04057 D38 1.98297 -0.00434 0.00882 0.00000 0.00950 1.99247 D39 2.79688 0.02157 0.04364 0.00000 0.04079 2.83767 D40 -2.10717 -0.01129 -0.03668 0.00000 -0.03488 -2.14205 D41 -0.10984 -0.00528 0.00089 0.00000 0.00084 -0.10900 D42 0.70407 0.02063 0.03571 0.00000 0.03212 0.73619 D43 2.07843 -0.00951 -0.02085 0.00000 -0.01680 2.06164 D44 -2.20742 -0.00350 0.01672 0.00000 0.01892 -2.18850 D45 -1.39351 0.02241 0.05154 0.00000 0.05020 -1.34330 D46 0.01429 0.01035 0.02869 0.00000 0.02613 0.04042 D47 -2.85616 -0.02491 -0.04904 0.00000 -0.04598 -2.90214 D48 -1.93723 0.00696 -0.00320 0.00000 -0.00403 -1.94126 D49 2.10650 0.01135 0.03547 0.00000 0.03367 2.14017 D50 -0.76395 -0.02390 -0.04225 0.00000 -0.03844 -0.80239 D51 0.15497 0.00797 0.00359 0.00000 0.00351 0.15848 D52 -2.07823 0.00969 0.02128 0.00000 0.01723 -2.06100 D53 1.33451 -0.02556 -0.05645 0.00000 -0.05489 1.27963 D54 2.25344 0.00631 -0.01061 0.00000 -0.01294 2.24050 Item Value Threshold Converged? Maximum Force 0.245989 0.000450 NO RMS Force 0.038129 0.000300 NO Maximum Displacement 0.494147 0.001800 NO RMS Displacement 0.094813 0.001200 NO Predicted change in Energy=-9.385986D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099204 1.038908 -0.593529 2 6 0 0.334224 1.038901 -0.592614 3 6 0 1.033111 2.231483 -0.611189 4 6 0 0.311710 3.442452 -0.625905 5 6 0 -1.077417 3.442314 -0.626578 6 6 0 -1.798572 2.231259 -0.612615 7 6 0 -1.596866 -0.424927 -0.584067 8 6 0 0.831941 -0.425886 -0.582234 9 1 0 2.126219 2.243371 -0.613577 10 1 0 0.858222 4.390883 -0.638821 11 1 0 -1.624174 4.390588 -0.639917 12 1 0 -2.891659 2.243018 -0.615986 13 1 0 -2.288470 -0.536153 0.324958 14 1 0 1.521535 -0.534525 0.326662 15 16 0 -0.383974 -1.541930 -0.531862 16 8 0 0.669259 -2.714225 -0.156641 17 8 0 -1.402456 -2.705914 -0.057830 18 1 0 -2.244750 -0.539593 -1.502378 19 1 0 1.481365 -0.540686 -1.500080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433428 0.000000 3 C 2.443218 1.382403 0.000000 4 C 2.787248 2.403887 1.409639 0.000000 5 C 2.403732 2.787522 2.433245 1.389128 0.000000 6 C 1.382455 2.443550 2.831683 2.433198 1.409579 7 C 1.546147 2.423216 3.738185 4.312891 3.902203 8 C 2.423854 1.547071 2.665130 3.903406 4.313999 9 H 3.443034 2.159266 1.093175 2.174945 3.420660 10 H 3.881920 3.393006 2.166646 1.094698 2.155605 11 H 3.392861 3.882186 3.423993 2.155646 1.094689 12 H 2.159464 3.443366 3.924790 3.420573 2.174833 13 H 2.176876 3.193941 4.423695 4.847099 4.266177 14 H 3.192290 2.174959 2.961237 4.264670 4.845459 15 S 2.678820 2.679587 4.031509 5.033575 5.033142 16 O 4.171850 3.793188 4.979862 6.184878 6.416751 17 O 3.795079 4.162414 5.533180 6.408079 6.183028 18 H 2.151731 3.157597 4.383771 4.812523 4.240905 19 H 3.158525 2.152793 2.945501 4.242364 4.814007 6 7 8 9 10 6 C 0.000000 7 C 2.663987 0.000000 8 C 3.739110 2.428808 0.000000 9 H 3.924809 4.580616 2.966660 0.000000 10 H 3.423918 5.405782 4.817172 2.494044 0.000000 11 H 2.166532 4.815916 5.406871 4.321653 2.482397 12 H 1.093156 2.965710 4.581417 5.017879 4.321511 13 H 2.962704 1.147612 3.251480 5.300573 5.925050 14 H 4.422094 3.250518 1.146052 2.994395 5.062784 15 S 4.030455 1.649706 1.651224 4.542713 6.062405 16 O 5.545802 3.249446 2.333258 5.187416 7.123957 17 O 4.984012 2.348962 3.235128 6.103754 7.470792 18 H 2.944211 1.129688 3.213350 5.257397 5.889292 19 H 4.385118 3.213719 1.130209 2.992105 5.044843 11 12 13 14 15 11 H 0.000000 12 H 2.493822 0.000000 13 H 5.064094 2.995497 0.000000 14 H 5.923386 5.299020 3.810006 0.000000 15 S 6.061728 4.541078 2.317937 2.320106 0.000000 16 O 7.481428 6.120898 3.704604 2.389780 1.619989 17 O 7.123786 5.198191 2.374744 3.662306 1.617674 18 H 5.043376 2.991171 1.827862 4.186922 2.325740 19 H 5.890816 5.258704 4.188370 1.827194 2.327966 16 17 18 19 16 O 0.000000 17 O 2.074086 0.000000 18 H 3.877045 2.736626 0.000000 19 H 2.681160 3.883905 3.726115 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834272 -0.716956 0.044714 2 6 0 0.830832 0.716420 0.033004 3 6 0 2.020484 1.417650 -0.030591 4 6 0 3.231579 0.698641 -0.088524 5 6 0 3.234755 -0.690439 -0.077380 6 6 0 2.027018 -1.413934 -0.007825 7 6 0 -0.625955 -1.217404 0.133370 8 6 0 -0.632747 1.211312 0.113308 9 1 0 2.029929 2.510764 -0.037208 10 1 0 4.177582 1.247002 -0.140882 11 1 0 4.183202 -1.235309 -0.121071 12 1 0 2.041542 -2.506940 0.003015 13 1 0 -0.793897 -1.916164 -0.761361 14 1 0 -0.801351 1.893713 -0.791864 15 16 0 -1.746852 -0.007030 0.144134 16 8 0 -2.943365 1.041107 -0.162670 17 8 0 -2.936562 -1.031285 -0.246203 18 1 0 -0.679684 -1.858438 1.062016 19 1 0 -0.689692 1.867540 1.031727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8399122 0.6311165 0.5228804 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 337.0594610814 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000570 -0.000909 0.000104 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103855713845 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0031 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 0.014203291 -0.027889982 -0.000069566 2 6 -0.013903983 -0.028051410 -0.000114547 3 6 0.005073612 -0.005159073 0.000272415 4 6 0.002551223 0.001008774 -0.000142954 5 6 -0.002529607 0.001037133 -0.000132179 6 6 -0.005140364 -0.005249239 0.000257187 7 6 -0.056948032 0.085747747 -0.014456317 8 6 0.054763732 0.088428078 -0.011466695 9 1 -0.002075675 0.000167018 0.000141009 10 1 -0.000700512 -0.002146865 0.000116498 11 1 0.000706763 -0.002143276 0.000115460 12 1 0.002087200 0.000166543 0.000145367 13 1 0.001498686 -0.001792160 -0.011888412 14 1 -0.001093199 -0.001968398 -0.011770238 15 16 0.005688732 -0.247599595 0.106338050 16 8 0.007900589 0.073375593 -0.040617197 17 8 -0.011652717 0.075628913 -0.036229308 18 1 -0.003986206 -0.001557610 0.009627759 19 1 0.003556468 -0.002002190 0.009873668 ------------------------------------------------------------------- Cartesian Forces: Max 0.247599595 RMS 0.044184742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063554601 RMS 0.016870690 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.01661 0.02023 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04229 Eigenvalues --- 0.05547 0.05784 0.05977 0.06574 0.08074 Eigenvalues --- 0.08183 0.10530 0.10750 0.10850 0.11286 Eigenvalues --- 0.14206 0.14607 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22607 0.24074 0.24651 Eigenvalues --- 0.27030 0.33647 0.33654 0.33798 0.33804 Eigenvalues --- 0.34783 0.34949 0.37075 0.37230 0.37230 Eigenvalues --- 0.37230 0.37949 0.39757 0.41978 0.42889 Eigenvalues --- 0.43697 0.46246 0.47670 0.48710 0.63622 Eigenvalues --- 1.10882 RFO step: Lambda=-9.23051163D-02 EMin= 1.64030620D-02 Quartic linear search produced a step of 0.25228. Iteration 1 RMS(Cart)= 0.04678664 RMS(Int)= 0.01491726 Iteration 2 RMS(Cart)= 0.00990270 RMS(Int)= 0.00436632 Iteration 3 RMS(Cart)= 0.00347165 RMS(Int)= 0.00161787 Iteration 4 RMS(Cart)= 0.00023756 RMS(Int)= 0.00154044 Iteration 5 RMS(Cart)= 0.00000467 RMS(Int)= 0.00154043 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70879 0.00840 -0.00468 -0.00822 -0.01295 2.69584 R2 2.61246 -0.00314 0.00066 -0.00676 -0.00618 2.60628 R3 2.92179 -0.02632 0.02790 -0.06123 -0.03331 2.88849 R4 2.61236 -0.00312 0.00062 -0.00674 -0.00619 2.60617 R5 2.92354 -0.02665 0.02825 -0.06196 -0.03367 2.88988 R6 2.66383 -0.00166 0.00154 -0.00205 -0.00043 2.66340 R7 2.06580 -0.00207 -0.00182 -0.00600 -0.00782 2.05798 R8 2.62507 0.00053 -0.00019 0.00289 0.00285 2.62792 R9 2.06868 -0.00221 -0.00177 -0.00637 -0.00814 2.06054 R10 2.66372 -0.00161 0.00152 -0.00194 -0.00034 2.66337 R11 2.06866 -0.00221 -0.00177 -0.00637 -0.00814 2.06053 R12 2.06577 -0.00209 -0.00182 -0.00603 -0.00785 2.05791 R13 2.16867 -0.01015 0.02467 -0.01578 0.00889 2.17756 R14 3.11749 0.06355 0.07758 0.09882 0.17633 3.29383 R15 2.13480 -0.00538 0.01897 -0.00702 0.01195 2.14676 R16 2.16572 -0.00981 0.02417 -0.01521 0.00896 2.17468 R17 3.12036 0.06324 0.07790 0.09882 0.17664 3.29700 R18 2.13579 -0.00577 0.01914 -0.00788 0.01126 2.14704 R19 3.06134 -0.05737 -0.01589 -0.13375 -0.14964 2.91169 R20 3.05696 -0.05770 -0.01663 -0.13467 -0.15130 2.90566 A1 2.10122 -0.00134 0.00013 0.00251 0.00277 2.10400 A2 1.89849 0.02226 0.00439 0.04553 0.04896 1.94745 A3 2.28342 -0.02094 -0.00453 -0.04812 -0.05189 2.23153 A4 2.10081 -0.00132 0.00005 0.00262 0.00279 2.10360 A5 1.89835 0.02209 0.00436 0.04481 0.04823 1.94657 A6 2.28398 -0.02079 -0.00442 -0.04750 -0.05117 2.23281 A7 2.07432 0.00125 0.00103 -0.00163 -0.00079 2.07354 A8 2.11173 -0.00043 -0.00074 0.00165 0.00100 2.11273 A9 2.09713 -0.00082 -0.00028 -0.00002 -0.00021 2.09692 A10 2.10794 0.00008 -0.00109 -0.00097 -0.00201 2.10593 A11 2.08164 -0.00052 0.00048 -0.00170 -0.00125 2.08039 A12 2.09360 0.00044 0.00061 0.00266 0.00326 2.09686 A13 2.10795 0.00008 -0.00110 -0.00093 -0.00199 2.10596 A14 2.09368 0.00043 0.00062 0.00262 0.00321 2.09690 A15 2.08155 -0.00052 0.00048 -0.00169 -0.00123 2.08032 A16 2.07412 0.00125 0.00098 -0.00162 -0.00082 2.07330 A17 2.11201 -0.00043 -0.00071 0.00164 0.00103 2.11304 A18 2.09706 -0.00082 -0.00027 -0.00003 -0.00021 2.09685 A19 1.86563 0.01265 -0.00856 0.03177 0.02387 1.88950 A20 1.98733 -0.02754 0.01704 -0.06014 -0.04419 1.94314 A21 1.85014 0.00854 -0.01133 0.02068 0.00931 1.85944 A22 1.93092 0.00374 0.00255 0.00672 0.00929 1.94021 A23 1.86339 -0.00825 -0.00882 -0.03459 -0.04401 1.81937 A24 1.95913 0.01198 0.00742 0.03674 0.04530 2.00443 A25 1.86362 0.01295 -0.00891 0.03178 0.02324 1.88686 A26 1.98585 -0.02716 0.01681 -0.05931 -0.04363 1.94223 A27 1.84999 0.00843 -0.01135 0.02223 0.01110 1.86109 A28 1.93352 0.00359 0.00298 0.00723 0.01034 1.94386 A29 1.86364 -0.00820 -0.00879 -0.03449 -0.04391 1.81973 A30 1.95978 0.01151 0.00752 0.03386 0.04246 2.00224 A31 1.65368 0.00985 -0.04283 0.02684 -0.01369 1.63999 A32 2.91889 0.03785 0.01857 0.17228 0.19376 3.11264 A33 1.60438 -0.02267 0.03615 -0.08808 -0.05403 1.55035 A34 1.58822 -0.02624 0.03528 -0.10165 -0.07313 1.51509 A35 2.85385 0.03214 0.01689 0.14689 0.16559 3.01944 A36 1.39059 0.05145 -0.02156 0.21906 0.18440 1.57499 D1 -0.00032 -0.00009 -0.00002 -0.00023 -0.00021 -0.00053 D2 -3.13283 0.00195 0.00155 0.00818 0.01048 -3.12235 D3 3.13233 -0.00204 -0.00159 -0.00891 -0.01131 3.12101 D4 -0.00019 0.00000 -0.00002 -0.00051 -0.00062 -0.00080 D5 -0.00365 -0.00060 -0.00067 -0.00289 -0.00364 -0.00729 D6 3.13894 -0.00054 -0.00050 -0.00223 -0.00281 3.13612 D7 -3.13404 0.00156 0.00128 0.00733 0.00877 -3.12527 D8 0.00854 0.00161 0.00145 0.00799 0.00960 0.01814 D9 2.16690 0.00265 0.01310 0.02332 0.03663 2.20353 D10 0.02915 0.00651 0.00501 0.03059 0.03664 0.06579 D11 -2.13320 0.00282 -0.00726 0.00763 0.00144 -2.13176 D12 -0.98489 0.00060 0.01132 0.01386 0.02496 -0.95993 D13 -3.12265 0.00446 0.00323 0.02113 0.02498 -3.09767 D14 0.99819 0.00077 -0.00904 -0.00183 -0.01022 0.98796 D15 0.00410 0.00071 0.00069 0.00318 0.00390 0.00800 D16 -3.13850 0.00062 0.00051 0.00228 0.00283 -3.13568 D17 3.13432 -0.00155 -0.00126 -0.00671 -0.00806 3.12627 D18 -0.00828 -0.00165 -0.00143 -0.00761 -0.00913 -0.01741 D19 -2.16744 -0.00297 -0.01321 -0.02370 -0.03691 -2.20435 D20 -0.02878 -0.00652 -0.00496 -0.02971 -0.03563 -0.06441 D21 2.13334 -0.00325 0.00727 -0.00876 -0.00239 2.13095 D22 0.98451 -0.00082 -0.01143 -0.01455 -0.02567 0.95884 D23 3.12317 -0.00437 -0.00318 -0.02056 -0.02439 3.09878 D24 -0.99790 -0.00110 0.00905 0.00039 0.00885 -0.98905 D25 -0.00394 -0.00067 -0.00068 -0.00302 -0.00374 -0.00767 D26 3.13968 -0.00032 -0.00032 -0.00185 -0.00219 3.13749 D27 3.13865 -0.00057 -0.00050 -0.00213 -0.00267 3.13598 D28 -0.00092 -0.00022 -0.00015 -0.00096 -0.00112 -0.00204 D29 -0.00004 -0.00002 -0.00001 -0.00011 -0.00011 -0.00015 D30 -3.13967 0.00035 0.00036 0.00123 0.00162 -3.13805 D31 3.13951 -0.00038 -0.00036 -0.00128 -0.00168 3.13784 D32 -0.00011 0.00000 0.00000 0.00005 0.00006 -0.00006 D33 0.00384 0.00066 0.00068 0.00306 0.00379 0.00764 D34 -3.13873 0.00060 0.00051 0.00241 0.00298 -3.13576 D35 -3.13970 0.00028 0.00032 0.00174 0.00208 -3.13762 D36 0.00091 0.00023 0.00015 0.00109 0.00126 0.00217 D37 -0.04057 -0.00901 -0.00661 -0.04229 -0.04847 -0.08905 D38 1.99247 -0.00638 0.00240 -0.02958 -0.02696 1.96552 D39 2.83767 0.02041 0.01029 0.09114 0.10275 2.94042 D40 -2.14205 -0.00898 -0.00880 -0.04654 -0.05524 -2.19729 D41 -0.10900 -0.00635 0.00021 -0.03383 -0.03372 -0.14273 D42 0.73619 0.02045 0.00810 0.08689 0.09599 0.83218 D43 2.06164 -0.00897 -0.00424 -0.03153 -0.03584 2.02580 D44 -2.18850 -0.00634 0.00477 -0.01882 -0.01433 -2.20282 D45 -1.34330 0.02045 0.01267 0.10190 0.11539 -1.22792 D46 0.04042 0.00902 0.00659 0.04199 0.04814 0.08857 D47 -2.90214 -0.02505 -0.01160 -0.11309 -0.12522 -3.02736 D48 -1.94126 0.00951 -0.00102 0.05204 0.05144 -1.88982 D49 2.14017 0.00950 0.00849 0.04712 0.05515 2.19532 D50 -0.80239 -0.02457 -0.00970 -0.10796 -0.11821 -0.92060 D51 0.15848 0.00998 0.00088 0.05718 0.05845 0.21694 D52 -2.06100 0.00921 0.00435 0.03080 0.03485 -2.02614 D53 1.27963 -0.02486 -0.01385 -0.12428 -0.13851 1.14112 D54 2.24050 0.00969 -0.00326 0.04086 0.03815 2.27865 Item Value Threshold Converged? Maximum Force 0.063555 0.000450 NO RMS Force 0.016871 0.000300 NO Maximum Displacement 0.231332 0.001800 NO RMS Displacement 0.059509 0.001200 NO Predicted change in Energy=-6.037195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095914 1.017396 -0.570405 2 6 0 0.330660 1.016988 -0.568472 3 6 0 1.031585 2.204082 -0.607248 4 6 0 0.313130 3.416214 -0.638888 5 6 0 -1.077505 3.416494 -0.640366 6 6 0 -1.796549 2.204686 -0.610442 7 6 0 -1.658557 -0.403697 -0.552880 8 6 0 0.891458 -0.405588 -0.548266 9 1 0 2.120570 2.213526 -0.611621 10 1 0 0.860871 4.358665 -0.665715 11 1 0 -1.624839 4.359141 -0.668303 12 1 0 -2.885482 2.214676 -0.617343 13 1 0 -2.394327 -0.489863 0.329757 14 1 0 1.623863 -0.488837 0.335461 15 16 0 -0.385795 -1.588131 -0.429169 16 8 0 0.724593 -2.645756 -0.279057 17 8 0 -1.452763 -2.659069 -0.148250 18 1 0 -2.315025 -0.502969 -1.474684 19 1 0 1.550070 -0.508621 -1.468315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426576 0.000000 3 C 2.436356 1.379127 0.000000 4 C 2.782880 2.400323 1.409412 0.000000 5 C 2.400188 2.783115 2.432961 1.390636 0.000000 6 C 1.379184 2.436680 2.828136 2.432973 1.409397 7 C 1.528522 2.444499 3.747043 4.299612 3.865118 8 C 2.444386 1.529257 2.614095 3.866374 4.300420 9 H 3.431937 2.153449 1.089035 2.171184 3.416964 10 H 3.873263 3.384876 2.162126 1.090392 2.155372 11 H 3.384760 3.873490 3.421197 2.155388 1.090383 12 H 2.153656 3.432261 3.917094 3.416910 2.171101 13 H 2.183575 3.240829 4.457824 4.850364 4.234948 14 H 3.238289 2.181049 2.913985 4.232824 4.847808 15 S 2.704254 2.705431 4.052352 5.057266 5.056614 16 O 4.100953 3.695218 4.870614 6.086564 6.334744 17 O 3.717789 4.107381 5.480228 6.345720 6.107002 18 H 2.148363 3.182945 4.390941 4.792259 4.194012 19 H 3.183740 2.150386 2.892926 4.197892 4.795433 6 7 8 9 10 6 C 0.000000 7 C 2.612664 0.000000 8 C 3.747370 2.550020 0.000000 9 H 3.917130 4.597294 2.893871 0.000000 10 H 3.421193 5.388909 4.765799 2.488250 0.000000 11 H 2.162061 4.764355 5.389694 4.316823 2.485711 12 H 1.089001 2.892296 4.597372 5.006056 4.316733 13 H 2.915803 1.152315 3.402119 5.345914 5.924145 14 H 4.455224 3.401570 1.150792 2.906278 5.008272 15 S 4.050746 1.743018 1.744697 4.557165 6.080667 16 O 5.476565 3.283476 2.262448 5.066752 7.016409 17 O 4.897746 2.300604 3.276211 6.060166 7.407379 18 H 2.889139 1.136014 3.339052 5.272450 5.863124 19 H 4.392930 3.338310 1.136166 2.910237 4.980927 11 12 13 14 15 11 H 0.000000 12 H 2.488081 0.000000 13 H 5.010097 2.907363 0.000000 14 H 5.921528 5.343314 4.018194 0.000000 15 S 6.079675 4.554688 2.411713 2.414919 0.000000 16 O 7.398643 6.063900 3.840077 2.416323 1.540801 17 O 7.039555 5.101580 2.412569 3.795986 1.537610 18 H 4.976617 2.906208 1.806231 4.334935 2.447980 19 H 5.866444 5.273957 4.334937 1.805393 2.448007 16 17 18 19 16 O 0.000000 17 O 2.181322 0.000000 18 H 3.906449 2.674265 0.000000 19 H 2.581296 3.922244 3.865104 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816101 -0.714177 0.032442 2 6 0 0.812878 0.712309 0.016755 3 6 0 1.998784 1.415113 -0.024261 4 6 0 3.211926 0.698570 -0.060224 5 6 0 3.214927 -0.691983 -0.045331 6 6 0 2.004930 -1.412852 0.006214 7 6 0 -0.602318 -1.278802 0.107711 8 6 0 -0.609311 1.271042 0.078585 9 1 0 2.006420 2.504101 -0.030998 10 1 0 4.153208 1.247765 -0.096653 11 1 0 4.158542 -1.237798 -0.070083 12 1 0 2.017384 -2.501652 0.023009 13 1 0 -0.741153 -2.023262 -0.760814 14 1 0 -0.748077 1.994679 -0.805392 15 16 0 -1.794519 -0.008841 0.044724 16 8 0 -2.861466 1.098660 -0.050837 17 8 0 -2.878673 -1.079884 -0.159536 18 1 0 -0.643532 -1.926370 1.040172 19 1 0 -0.656873 1.938468 0.996819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7416891 0.6447928 0.5265485 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 337.3334684978 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 0.000471 0.000414 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) = 0.380619721419E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007597857 -0.028945403 0.000053153 2 6 -0.007276556 -0.029059051 -0.000000846 3 6 0.003825431 0.002476248 0.000604763 4 6 0.000922655 0.000458661 -0.000159033 5 6 -0.000928053 0.000463342 -0.000155027 6 6 -0.003936627 0.002386881 0.000570036 7 6 -0.021266726 0.058349909 -0.005072397 8 6 0.019062050 0.064377172 -0.000559545 9 1 -0.000133365 0.000266358 0.000036070 10 1 -0.000154342 -0.000307019 0.000062828 11 1 0.000155647 -0.000315318 0.000066959 12 1 0.000146896 0.000287734 0.000050140 13 1 0.009685924 -0.002727481 -0.015753780 14 1 -0.009183148 -0.002875465 -0.015730195 15 16 0.006333290 -0.129309619 0.034719682 16 8 -0.010621556 0.035324400 -0.014137825 17 8 0.006115543 0.040518848 -0.010223006 18 1 0.005832204 -0.005488673 0.012795932 19 1 -0.006177123 -0.005881525 0.012832087 ------------------------------------------------------------------- Cartesian Forces: Max 0.129309619 RMS 0.023949706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034332577 RMS 0.008030838 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.58D-02 DEPred=-6.04D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 8.4853D-01 1.7869D+00 Trust test= 1.09D+00 RLast= 5.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01633 0.01668 0.01961 0.02085 0.02128 Eigenvalues --- 0.02134 0.02188 0.02223 0.02240 0.04186 Eigenvalues --- 0.05564 0.05569 0.05719 0.06650 0.08077 Eigenvalues --- 0.08093 0.10174 0.10417 0.10535 0.10981 Eigenvalues --- 0.13568 0.14152 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.22000 0.22603 0.24061 0.24642 Eigenvalues --- 0.26450 0.33585 0.33654 0.33755 0.33804 Eigenvalues --- 0.34135 0.35081 0.35937 0.37229 0.37230 Eigenvalues --- 0.37230 0.37942 0.39760 0.41386 0.41966 Eigenvalues --- 0.43722 0.46294 0.47673 0.49037 0.62176 Eigenvalues --- 1.10934 RFO step: Lambda=-1.89080811D-02 EMin= 1.63264604D-02 Quartic linear search produced a step of 0.72209. New curvilinear step failed, DQL= 7.64D+00 SP=-4.94D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 7.64D+00 SP=-1.99D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00417923 RMS(Int)= 0.04747727 New curvilinear step failed, DQL= 7.65D+00 SP=-2.86D-02. ITry= 3 IFail=1 DXMaxC= 1.99D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00411870 RMS(Int)= 0.04577234 Iteration 2 RMS(Cart)= 0.00014075 RMS(Int)= 0.04559802 Iteration 3 RMS(Cart)= 0.00013912 RMS(Int)= 0.04542570 Iteration 4 RMS(Cart)= 0.00013752 RMS(Int)= 0.04525535 Iteration 5 RMS(Cart)= 0.00013595 RMS(Int)= 0.04508691 Iteration 6 RMS(Cart)= 0.00013441 RMS(Int)= 0.04492037 Iteration 7 RMS(Cart)= 0.00013290 RMS(Int)= 0.04475568 Iteration 8 RMS(Cart)= 0.00013142 RMS(Int)= 0.04459282 Iteration 9 RMS(Cart)= 0.00012996 RMS(Int)= 0.04443174 Iteration 10 RMS(Cart)= 0.00012853 RMS(Int)= 0.04427242 Iteration 11 RMS(Cart)= 0.00012712 RMS(Int)= 0.04411483 Iteration 12 RMS(Cart)= 0.00012574 RMS(Int)= 0.04395893 Iteration 13 RMS(Cart)= 0.00012438 RMS(Int)= 0.04380470 Iteration 14 RMS(Cart)= 0.00012304 RMS(Int)= 0.04365211 Iteration 15 RMS(Cart)= 0.00012172 RMS(Int)= 0.04350114 Iteration 16 RMS(Cart)= 0.00012043 RMS(Int)= 0.04335175 Iteration 17 RMS(Cart)= 0.00011915 RMS(Int)= 0.04320391 Iteration 18 RMS(Cart)= 0.00011788 RMS(Int)= 0.04305760 Iteration 19 RMS(Cart)= 0.00011661 RMS(Int)= 0.04291269 Iteration 20 RMS(Cart)= 0.00011528 RMS(Int)= 0.51756451 Iteration 21 RMS(Cart)= 0.00045260 RMS(Int)= 0.51748864 Iteration 22 RMS(Cart)= 0.00043711 RMS(Int)= 0.51739366 Iteration 23 RMS(Cart)= 0.00042248 RMS(Int)= 0.51729388 Iteration 24 RMS(Cart)= 0.00040866 RMS(Int)= 0.51719317 Iteration 25 RMS(Cart)= 0.00039560 RMS(Int)= 0.51709308 Iteration 26 RMS(Cart)= 0.00038322 RMS(Int)= 0.51699430 Iteration 27 RMS(Cart)= 0.00037149 RMS(Int)= 0.51689720 Iteration 28 RMS(Cart)= 0.00036035 RMS(Int)= 0.51680195 Iteration 29 RMS(Cart)= 0.00034977 RMS(Int)= 0.51670862 Iteration 30 RMS(Cart)= 0.00033969 RMS(Int)= 0.51661725 Iteration 31 RMS(Cart)= 0.00033012 RMS(Int)= 0.51652781 Iteration 32 RMS(Cart)= 0.00032099 RMS(Int)= 0.51644029 Iteration 33 RMS(Cart)= 0.00031227 RMS(Int)= 0.51635463 Iteration 34 RMS(Cart)= 0.00030395 RMS(Int)= 0.51627079 Iteration 35 RMS(Cart)= 0.00029600 RMS(Int)= 0.51618873 Iteration 36 RMS(Cart)= 0.00028840 RMS(Int)= 0.51610838 Iteration 37 RMS(Cart)= 0.00028111 RMS(Int)= 0.51602969 Iteration 38 RMS(Cart)= 0.00027414 RMS(Int)= 0.51595261 Iteration 39 RMS(Cart)= 0.00026746 RMS(Int)= 0.51587708 Iteration 40 RMS(Cart)= 0.00026104 RMS(Int)= 0.51580305 Iteration 41 RMS(Cart)= 0.00025489 RMS(Int)= 0.51573047 Iteration 42 RMS(Cart)= 0.00024897 RMS(Int)= 0.51565929 Iteration 43 RMS(Cart)= 0.00024328 RMS(Int)= 0.51558947 Iteration 44 RMS(Cart)= 0.00023781 RMS(Int)= 0.51552096 Iteration 45 RMS(Cart)= 0.00023255 RMS(Int)= 0.51545371 Iteration 46 RMS(Cart)= 0.00022748 RMS(Int)= 0.51538769 Iteration 47 RMS(Cart)= 0.00022259 RMS(Int)= 0.51532285 Iteration 48 RMS(Cart)= 0.00021788 RMS(Int)= 0.51525916 Iteration 49 RMS(Cart)= 0.00021333 RMS(Int)= 0.51519658 Iteration 50 RMS(Cart)= 0.00020894 RMS(Int)= 0.51513507 Iteration 51 RMS(Cart)= 0.00020471 RMS(Int)= 0.51507459 Iteration 52 RMS(Cart)= 0.00020061 RMS(Int)= 0.51501513 Iteration 53 RMS(Cart)= 0.00019665 RMS(Int)= 0.51495664 Iteration 54 RMS(Cart)= 0.00019283 RMS(Int)= 0.51489910 Iteration 55 RMS(Cart)= 0.00018912 RMS(Int)= 0.51484248 Iteration 56 RMS(Cart)= 0.00018554 RMS(Int)= 0.51478675 Iteration 57 RMS(Cart)= 0.00018207 RMS(Int)= 0.51473188 Iteration 58 RMS(Cart)= 0.00017870 RMS(Int)= 0.51467785 Iteration 59 RMS(Cart)= 0.00017544 RMS(Int)= 0.51462464 Iteration 60 RMS(Cart)= 0.00017228 RMS(Int)= 0.51457222 Iteration 61 RMS(Cart)= 0.00016921 RMS(Int)= 0.51452057 Iteration 62 RMS(Cart)= 0.00016624 RMS(Int)= 0.51446966 Iteration 63 RMS(Cart)= 0.00016335 RMS(Int)= 0.51441949 Iteration 64 RMS(Cart)= 0.00016055 RMS(Int)= 0.51437002 Iteration 65 RMS(Cart)= 0.00015782 RMS(Int)= 0.51432125 Iteration 66 RMS(Cart)= 0.00015518 RMS(Int)= 0.51427314 Iteration 67 RMS(Cart)= 0.00015260 RMS(Int)= 0.51422569 Iteration 68 RMS(Cart)= 0.00015010 RMS(Int)= 0.51417888 Iteration 69 RMS(Cart)= 0.00014767 RMS(Int)= 0.51413268 Iteration 70 RMS(Cart)= 0.00014530 RMS(Int)= 0.51408709 Iteration 71 RMS(Cart)= 0.00014299 RMS(Int)= 0.51404209 Iteration 72 RMS(Cart)= 0.00014075 RMS(Int)= 0.51399767 Iteration 73 RMS(Cart)= 0.00013856 RMS(Int)= 0.51395380 Iteration 74 RMS(Cart)= 0.00013643 RMS(Int)= 0.51391048 Iteration 75 RMS(Cart)= 0.00013436 RMS(Int)= 0.51386770 Iteration 76 RMS(Cart)= 0.00013234 RMS(Int)= 0.51382544 Iteration 77 RMS(Cart)= 0.00013037 RMS(Int)= 0.51378369 Iteration 78 RMS(Cart)= 0.00012844 RMS(Int)= 0.51374243 Iteration 79 RMS(Cart)= 0.00012657 RMS(Int)= 0.51370166 Iteration 80 RMS(Cart)= 0.00012474 RMS(Int)= 0.51366137 Iteration 81 RMS(Cart)= 0.00012295 RMS(Int)= 0.51362154 Iteration 82 RMS(Cart)= 0.00012121 RMS(Int)= 0.51355550 Iteration 83 RMS(Cart)= 0.00015146 RMS(Int)= 0.51329475 Iteration 84 RMS(Cart)= 0.00014942 RMS(Int)= 0.51303566 Iteration 85 RMS(Cart)= 0.00014744 RMS(Int)= 0.51277818 Iteration 86 RMS(Cart)= 0.00014550 RMS(Int)= 0.51252229 Iteration 87 RMS(Cart)= 0.00014360 RMS(Int)= 0.51226795 Iteration 88 RMS(Cart)= 0.00014175 RMS(Int)= 0.51201515 Iteration 89 RMS(Cart)= 0.00013994 RMS(Int)= 0.51176384 Iteration 90 RMS(Cart)= 0.00013817 RMS(Int)= 0.51151399 Iteration 91 RMS(Cart)= 0.00013644 RMS(Int)= 0.51126560 Iteration 92 RMS(Cart)= 0.00013474 RMS(Int)= 0.51101861 Iteration 93 RMS(Cart)= 0.00013308 RMS(Int)= 0.51077302 Iteration 94 RMS(Cart)= 0.00013146 RMS(Int)= 0.51052878 Iteration 95 RMS(Cart)= 0.00012987 RMS(Int)= 0.51028589 Iteration 96 RMS(Cart)= 0.00012832 RMS(Int)= 0.51004431 Iteration 97 RMS(Cart)= 0.00012679 RMS(Int)= 0.50980402 Iteration 98 RMS(Cart)= 0.00012530 RMS(Int)= 0.50956501 Iteration 99 RMS(Cart)= 0.00012384 RMS(Int)= 0.50932723 Iteration100 RMS(Cart)= 0.00012241 RMS(Int)= 0.50909069 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 8.26D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00407714 RMS(Int)= 0.04415289 Iteration 2 RMS(Cart)= 0.00014720 RMS(Int)= 0.04397529 Iteration 3 RMS(Cart)= 0.00014547 RMS(Int)= 0.04379977 Iteration 4 RMS(Cart)= 0.00014377 RMS(Int)= 0.04362627 Iteration 5 RMS(Cart)= 0.00014211 RMS(Int)= 0.04345477 Iteration 6 RMS(Cart)= 0.00014047 RMS(Int)= 0.04328522 Iteration 7 RMS(Cart)= 0.00013887 RMS(Int)= 0.04311759 Iteration 8 RMS(Cart)= 0.00013729 RMS(Int)= 0.04295184 Iteration 9 RMS(Cart)= 0.00013575 RMS(Int)= 0.04278794 Iteration 10 RMS(Cart)= 0.00013423 RMS(Int)= 0.04262586 Iteration 11 RMS(Cart)= 0.00013274 RMS(Int)= 0.04246556 Iteration 12 RMS(Cart)= 0.00013128 RMS(Int)= 0.04230702 Iteration 13 RMS(Cart)= 0.00012984 RMS(Int)= 0.04215019 Iteration 14 RMS(Cart)= 0.00012843 RMS(Int)= 0.04199506 Iteration 15 RMS(Cart)= 0.00012704 RMS(Int)= 0.04184158 Iteration 16 RMS(Cart)= 0.00012567 RMS(Int)= 0.04168975 Iteration 17 RMS(Cart)= 0.00012432 RMS(Int)= 0.04153952 Iteration 18 RMS(Cart)= 0.00012299 RMS(Int)= 0.04139087 Iteration 19 RMS(Cart)= 0.00012168 RMS(Int)= 0.04124377 Iteration 20 RMS(Cart)= 0.00012036 RMS(Int)= 0.04109807 Iteration 21 RMS(Cart)= 0.00011891 RMS(Int)= 0.51787744 Iteration 22 RMS(Cart)= 0.00049451 RMS(Int)= 0.51778657 Iteration 23 RMS(Cart)= 0.00047608 RMS(Int)= 0.51767973 Iteration 24 RMS(Cart)= 0.00045881 RMS(Int)= 0.51756887 Iteration 25 RMS(Cart)= 0.00044256 RMS(Int)= 0.51745760 Iteration 26 RMS(Cart)= 0.00042724 RMS(Int)= 0.51734739 Iteration 27 RMS(Cart)= 0.00041279 RMS(Int)= 0.51723892 Iteration 28 RMS(Cart)= 0.00039914 RMS(Int)= 0.51713254 Iteration 29 RMS(Cart)= 0.00038622 RMS(Int)= 0.51702841 Iteration 30 RMS(Cart)= 0.00037400 RMS(Int)= 0.51692657 Iteration 31 RMS(Cart)= 0.00036241 RMS(Int)= 0.51682705 Iteration 32 RMS(Cart)= 0.00035140 RMS(Int)= 0.51672980 Iteration 33 RMS(Cart)= 0.00034095 RMS(Int)= 0.51663479 Iteration 34 RMS(Cart)= 0.00033100 RMS(Int)= 0.51654195 Iteration 35 RMS(Cart)= 0.00032153 RMS(Int)= 0.51645123 Iteration 36 RMS(Cart)= 0.00031251 RMS(Int)= 0.51636255 Iteration 37 RMS(Cart)= 0.00030390 RMS(Int)= 0.51627585 Iteration 38 RMS(Cart)= 0.00029569 RMS(Int)= 0.51619106 Iteration 39 RMS(Cart)= 0.00028784 RMS(Int)= 0.51610810 Iteration 40 RMS(Cart)= 0.00028033 RMS(Int)= 0.51602693 Iteration 41 RMS(Cart)= 0.00027315 RMS(Int)= 0.51594746 Iteration 42 RMS(Cart)= 0.00026626 RMS(Int)= 0.51586964 Iteration 43 RMS(Cart)= 0.00025967 RMS(Int)= 0.51579341 Iteration 44 RMS(Cart)= 0.00025334 RMS(Int)= 0.51571872 Iteration 45 RMS(Cart)= 0.00024727 RMS(Int)= 0.51564551 Iteration 46 RMS(Cart)= 0.00024143 RMS(Int)= 0.51557373 Iteration 47 RMS(Cart)= 0.00023583 RMS(Int)= 0.51550333 Iteration 48 RMS(Cart)= 0.00023043 RMS(Int)= 0.51543426 Iteration 49 RMS(Cart)= 0.00022525 RMS(Int)= 0.51536647 Iteration 50 RMS(Cart)= 0.00022025 RMS(Int)= 0.51529993 Iteration 51 RMS(Cart)= 0.00021544 RMS(Int)= 0.51523459 Iteration 52 RMS(Cart)= 0.00021080 RMS(Int)= 0.51517041 Iteration 53 RMS(Cart)= 0.00020632 RMS(Int)= 0.51510736 Iteration 54 RMS(Cart)= 0.00020201 RMS(Int)= 0.51504540 Iteration 55 RMS(Cart)= 0.00019784 RMS(Int)= 0.51498449 Iteration 56 RMS(Cart)= 0.00019381 RMS(Int)= 0.51492460 Iteration 57 RMS(Cart)= 0.00018992 RMS(Int)= 0.51486569 Iteration 58 RMS(Cart)= 0.00018616 RMS(Int)= 0.51480775 Iteration 59 RMS(Cart)= 0.00018252 RMS(Int)= 0.51475074 Iteration 60 RMS(Cart)= 0.00017900 RMS(Int)= 0.51469463 Iteration 61 RMS(Cart)= 0.00017559 RMS(Int)= 0.51463939 Iteration 62 RMS(Cart)= 0.00017229 RMS(Int)= 0.51458501 Iteration 63 RMS(Cart)= 0.00016909 RMS(Int)= 0.51453145 Iteration 64 RMS(Cart)= 0.00016599 RMS(Int)= 0.51447869 Iteration 65 RMS(Cart)= 0.00016298 RMS(Int)= 0.51442671 Iteration 66 RMS(Cart)= 0.00016007 RMS(Int)= 0.51437548 Iteration 67 RMS(Cart)= 0.00015724 RMS(Int)= 0.51432500 Iteration 68 RMS(Cart)= 0.00015449 RMS(Int)= 0.51427523 Iteration 69 RMS(Cart)= 0.00015182 RMS(Int)= 0.51422616 Iteration 70 RMS(Cart)= 0.00014923 RMS(Int)= 0.51417777 Iteration 71 RMS(Cart)= 0.00014671 RMS(Int)= 0.51413004 Iteration 72 RMS(Cart)= 0.00014426 RMS(Int)= 0.51408295 Iteration 73 RMS(Cart)= 0.00014188 RMS(Int)= 0.51403649 Iteration 74 RMS(Cart)= 0.00013957 RMS(Int)= 0.51399064 Iteration 75 RMS(Cart)= 0.00013731 RMS(Int)= 0.51394539 Iteration 76 RMS(Cart)= 0.00013512 RMS(Int)= 0.51390072 Iteration 77 RMS(Cart)= 0.00013298 RMS(Int)= 0.51385662 Iteration 78 RMS(Cart)= 0.00013091 RMS(Int)= 0.51381307 Iteration 79 RMS(Cart)= 0.00012888 RMS(Int)= 0.51377006 Iteration 80 RMS(Cart)= 0.00012691 RMS(Int)= 0.51370779 Iteration 81 RMS(Cart)= 0.00014927 RMS(Int)= 0.51344571 Iteration 82 RMS(Cart)= 0.00014727 RMS(Int)= 0.51318527 Iteration 83 RMS(Cart)= 0.00014532 RMS(Int)= 0.51292644 Iteration 84 RMS(Cart)= 0.00014340 RMS(Int)= 0.51266919 Iteration 85 RMS(Cart)= 0.00014154 RMS(Int)= 0.51241348 Iteration 86 RMS(Cart)= 0.00013971 RMS(Int)= 0.51215929 Iteration 87 RMS(Cart)= 0.00013793 RMS(Int)= 0.51190658 Iteration 88 RMS(Cart)= 0.00013618 RMS(Int)= 0.51165534 Iteration 89 RMS(Cart)= 0.00013447 RMS(Int)= 0.51140552 Iteration 90 RMS(Cart)= 0.00013280 RMS(Int)= 0.51115712 Iteration 91 RMS(Cart)= 0.00013117 RMS(Int)= 0.51091009 Iteration 92 RMS(Cart)= 0.00012957 RMS(Int)= 0.51066442 Iteration 93 RMS(Cart)= 0.00012800 RMS(Int)= 0.51042008 Iteration 94 RMS(Cart)= 0.00012647 RMS(Int)= 0.51017704 Iteration 95 RMS(Cart)= 0.00012496 RMS(Int)= 0.50993529 Iteration 96 RMS(Cart)= 0.00012349 RMS(Int)= 0.50969480 Iteration 97 RMS(Cart)= 0.00012205 RMS(Int)= 0.50945555 Iteration 98 RMS(Cart)= 0.00012064 RMS(Int)= 0.50921751 Iteration 99 RMS(Cart)= 0.00011925 RMS(Int)= 0.50898067 Iteration100 RMS(Cart)= 0.00011790 RMS(Int)= 0.50874501 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 8.53D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00405513 RMS(Int)= 0.04262975 Iteration 2 RMS(Cart)= 0.00015465 RMS(Int)= 0.04244870 Iteration 3 RMS(Cart)= 0.00015279 RMS(Int)= 0.04226981 Iteration 4 RMS(Cart)= 0.00015097 RMS(Int)= 0.04209302 Iteration 5 RMS(Cart)= 0.00014919 RMS(Int)= 0.04191831 Iteration 6 RMS(Cart)= 0.00014744 RMS(Int)= 0.04174562 Iteration 7 RMS(Cart)= 0.00014573 RMS(Int)= 0.04157493 Iteration 8 RMS(Cart)= 0.00014404 RMS(Int)= 0.04140620 Iteration 9 RMS(Cart)= 0.00014239 RMS(Int)= 0.04123938 Iteration 10 RMS(Cart)= 0.00014077 RMS(Int)= 0.04107445 Iteration 11 RMS(Cart)= 0.00013918 RMS(Int)= 0.04091136 Iteration 12 RMS(Cart)= 0.00013762 RMS(Int)= 0.04075009 Iteration 13 RMS(Cart)= 0.00013609 RMS(Int)= 0.04059059 Iteration 14 RMS(Cart)= 0.00013458 RMS(Int)= 0.04043285 Iteration 15 RMS(Cart)= 0.00013311 RMS(Int)= 0.04027683 Iteration 16 RMS(Cart)= 0.00013165 RMS(Int)= 0.04012250 Iteration 17 RMS(Cart)= 0.00013022 RMS(Int)= 0.03996982 Iteration 18 RMS(Cart)= 0.00012882 RMS(Int)= 0.03981879 Iteration 19 RMS(Cart)= 0.00012743 RMS(Int)= 0.03966936 Iteration 20 RMS(Cart)= 0.00012606 RMS(Int)= 0.03952152 Iteration 21 RMS(Cart)= 0.00012469 RMS(Int)= 0.03937510 Iteration 22 RMS(Cart)= 0.00012258 RMS(Int)= 0.51812698 Iteration 23 RMS(Cart)= 0.00044376 RMS(Int)= 0.51803001 Iteration 24 RMS(Cart)= 0.00043069 RMS(Int)= 0.51792620 Iteration 25 RMS(Cart)= 0.00041824 RMS(Int)= 0.51782061 Iteration 26 RMS(Cart)= 0.00040639 RMS(Int)= 0.51771514 Iteration 27 RMS(Cart)= 0.00039510 RMS(Int)= 0.51761063 Iteration 28 RMS(Cart)= 0.00038433 RMS(Int)= 0.51750753 Iteration 29 RMS(Cart)= 0.00037405 RMS(Int)= 0.51740607 Iteration 30 RMS(Cart)= 0.00036422 RMS(Int)= 0.51730635 Iteration 31 RMS(Cart)= 0.00035482 RMS(Int)= 0.51720844 Iteration 32 RMS(Cart)= 0.00034581 RMS(Int)= 0.51711235 Iteration 33 RMS(Cart)= 0.00033719 RMS(Int)= 0.51701807 Iteration 34 RMS(Cart)= 0.00032893 RMS(Int)= 0.51692557 Iteration 35 RMS(Cart)= 0.00032101 RMS(Int)= 0.51683482 Iteration 36 RMS(Cart)= 0.00031340 RMS(Int)= 0.51674578 Iteration 37 RMS(Cart)= 0.00030609 RMS(Int)= 0.51665842 Iteration 38 RMS(Cart)= 0.00029906 RMS(Int)= 0.51657268 Iteration 39 RMS(Cart)= 0.00029230 RMS(Int)= 0.51648853 Iteration 40 RMS(Cart)= 0.00028579 RMS(Int)= 0.51640591 Iteration 41 RMS(Cart)= 0.00027952 RMS(Int)= 0.51632478 Iteration 42 RMS(Cart)= 0.00027347 RMS(Int)= 0.51624510 Iteration 43 RMS(Cart)= 0.00026765 RMS(Int)= 0.51616683 Iteration 44 RMS(Cart)= 0.00026203 RMS(Int)= 0.51608992 Iteration 45 RMS(Cart)= 0.00025660 RMS(Int)= 0.51601433 Iteration 46 RMS(Cart)= 0.00025136 RMS(Int)= 0.51594003 Iteration 47 RMS(Cart)= 0.00024629 RMS(Int)= 0.51586697 Iteration 48 RMS(Cart)= 0.00024140 RMS(Int)= 0.51579512 Iteration 49 RMS(Cart)= 0.00023666 RMS(Int)= 0.51572444 Iteration 50 RMS(Cart)= 0.00023208 RMS(Int)= 0.51565490 Iteration 51 RMS(Cart)= 0.00022764 RMS(Int)= 0.51558647 Iteration 52 RMS(Cart)= 0.00022335 RMS(Int)= 0.51551911 Iteration 53 RMS(Cart)= 0.00021919 RMS(Int)= 0.51545280 Iteration 54 RMS(Cart)= 0.00021515 RMS(Int)= 0.51538750 Iteration 55 RMS(Cart)= 0.00021124 RMS(Int)= 0.51532319 Iteration 56 RMS(Cart)= 0.00020745 RMS(Int)= 0.51525984 Iteration 57 RMS(Cart)= 0.00020376 RMS(Int)= 0.51519742 Iteration 58 RMS(Cart)= 0.00020019 RMS(Int)= 0.51513591 Iteration 59 RMS(Cart)= 0.00019672 RMS(Int)= 0.51507529 Iteration 60 RMS(Cart)= 0.00019334 RMS(Int)= 0.51501552 Iteration 61 RMS(Cart)= 0.00019007 RMS(Int)= 0.51495659 Iteration 62 RMS(Cart)= 0.00018688 RMS(Int)= 0.51489848 Iteration 63 RMS(Cart)= 0.00018378 RMS(Int)= 0.51484117 Iteration 64 RMS(Cart)= 0.00018077 RMS(Int)= 0.51478463 Iteration 65 RMS(Cart)= 0.00017783 RMS(Int)= 0.51472884 Iteration 66 RMS(Cart)= 0.00017498 RMS(Int)= 0.51467380 Iteration 67 RMS(Cart)= 0.00017220 RMS(Int)= 0.51461947 Iteration 68 RMS(Cart)= 0.00016949 RMS(Int)= 0.51456584 Iteration 69 RMS(Cart)= 0.00016686 RMS(Int)= 0.51451290 Iteration 70 RMS(Cart)= 0.00016429 RMS(Int)= 0.51446062 Iteration 71 RMS(Cart)= 0.00016178 RMS(Int)= 0.51440900 Iteration 72 RMS(Cart)= 0.00015934 RMS(Int)= 0.51435802 Iteration 73 RMS(Cart)= 0.00015696 RMS(Int)= 0.51430765 Iteration 74 RMS(Cart)= 0.00015463 RMS(Int)= 0.51425790 Iteration 75 RMS(Cart)= 0.00015237 RMS(Int)= 0.51420874 Iteration 76 RMS(Cart)= 0.00015016 RMS(Int)= 0.51416016 Iteration 77 RMS(Cart)= 0.00014800 RMS(Int)= 0.51411215 Iteration 78 RMS(Cart)= 0.00014589 RMS(Int)= 0.51406470 Iteration 79 RMS(Cart)= 0.00014383 RMS(Int)= 0.51401779 Iteration 80 RMS(Cart)= 0.00014181 RMS(Int)= 0.51397141 Iteration 81 RMS(Cart)= 0.00013985 RMS(Int)= 0.51392555 Iteration 82 RMS(Cart)= 0.00013793 RMS(Int)= 0.51388020 Iteration 83 RMS(Cart)= 0.00013605 RMS(Int)= 0.51383535 Iteration 84 RMS(Cart)= 0.00013421 RMS(Int)= 0.51379098 Iteration 85 RMS(Cart)= 0.00013242 RMS(Int)= 0.51374710 Iteration 86 RMS(Cart)= 0.00013066 RMS(Int)= 0.51370369 Iteration 87 RMS(Cart)= 0.00012894 RMS(Int)= 0.51366073 Iteration 88 RMS(Cart)= 0.00012726 RMS(Int)= 0.51361822 Iteration 89 RMS(Cart)= 0.00012561 RMS(Int)= 0.51357616 Iteration 90 RMS(Cart)= 0.00012400 RMS(Int)= 0.51353452 Iteration 91 RMS(Cart)= 0.00012243 RMS(Int)= 0.51349331 Iteration 92 RMS(Cart)= 0.00012088 RMS(Int)= 0.51345252 Iteration 93 RMS(Cart)= 0.00011937 RMS(Int)= 0.51341213 Iteration 94 RMS(Cart)= 0.00011789 RMS(Int)= 0.51337215 Iteration 95 RMS(Cart)= 0.00011644 RMS(Int)= 0.51333255 Iteration 96 RMS(Cart)= 0.00011501 RMS(Int)= 0.51329334 Iteration 97 RMS(Cart)= 0.00011362 RMS(Int)= 0.51325451 Iteration 98 RMS(Cart)= 0.00011225 RMS(Int)= 0.51321605 Iteration 99 RMS(Cart)= 0.00011091 RMS(Int)= 0.51317796 Iteration100 RMS(Cart)= 0.00010960 RMS(Int)= 0.51314022 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00405298 RMS(Int)= 0.04121459 Iteration 2 RMS(Cart)= 0.00016324 RMS(Int)= 0.04102981 Iteration 3 RMS(Cart)= 0.00016124 RMS(Int)= 0.04084728 Iteration 4 RMS(Cart)= 0.00015927 RMS(Int)= 0.04066695 Iteration 5 RMS(Cart)= 0.00015735 RMS(Int)= 0.04048879 Iteration 6 RMS(Cart)= 0.00015546 RMS(Int)= 0.04031275 Iteration 7 RMS(Cart)= 0.00015361 RMS(Int)= 0.04013879 Iteration 8 RMS(Cart)= 0.00015180 RMS(Int)= 0.03996686 Iteration 9 RMS(Cart)= 0.00015002 RMS(Int)= 0.03979693 Iteration 10 RMS(Cart)= 0.00014828 RMS(Int)= 0.03962896 Iteration 11 RMS(Cart)= 0.00014657 RMS(Int)= 0.03946292 Iteration 12 RMS(Cart)= 0.00014489 RMS(Int)= 0.03929876 Iteration 13 RMS(Cart)= 0.00014325 RMS(Int)= 0.03913645 Iteration 14 RMS(Cart)= 0.00014163 RMS(Int)= 0.03897596 Iteration 15 RMS(Cart)= 0.00014005 RMS(Int)= 0.03881725 Iteration 16 RMS(Cart)= 0.00013849 RMS(Int)= 0.03866030 Iteration 17 RMS(Cart)= 0.00013696 RMS(Int)= 0.03850506 Iteration 18 RMS(Cart)= 0.00013546 RMS(Int)= 0.03835152 Iteration 19 RMS(Cart)= 0.00013398 RMS(Int)= 0.03819965 Iteration 20 RMS(Cart)= 0.00013253 RMS(Int)= 0.03804941 Iteration 21 RMS(Cart)= 0.00013109 RMS(Int)= 0.03790081 Iteration 22 RMS(Cart)= 0.00012966 RMS(Int)= 0.51820657 Iteration 23 RMS(Cart)= 0.00046393 RMS(Int)= 0.51811848 Iteration 24 RMS(Cart)= 0.00044968 RMS(Int)= 0.51801409 Iteration 25 RMS(Cart)= 0.00043616 RMS(Int)= 0.51790553 Iteration 26 RMS(Cart)= 0.00042331 RMS(Int)= 0.51779624 Iteration 27 RMS(Cart)= 0.00041109 RMS(Int)= 0.51768762 Iteration 28 RMS(Cart)= 0.00039947 RMS(Int)= 0.51758031 Iteration 29 RMS(Cart)= 0.00038838 RMS(Int)= 0.51747464 Iteration 30 RMS(Cart)= 0.00037781 RMS(Int)= 0.51737079 Iteration 31 RMS(Cart)= 0.00036772 RMS(Int)= 0.51726883 Iteration 32 RMS(Cart)= 0.00035808 RMS(Int)= 0.51716880 Iteration 33 RMS(Cart)= 0.00034886 RMS(Int)= 0.51707069 Iteration 34 RMS(Cart)= 0.00034002 RMS(Int)= 0.51697447 Iteration 35 RMS(Cart)= 0.00033156 RMS(Int)= 0.51688012 Iteration 36 RMS(Cart)= 0.00032346 RMS(Int)= 0.51678760 Iteration 37 RMS(Cart)= 0.00031568 RMS(Int)= 0.51669685 Iteration 38 RMS(Cart)= 0.00030821 RMS(Int)= 0.51660783 Iteration 39 RMS(Cart)= 0.00030104 RMS(Int)= 0.51652049 Iteration 40 RMS(Cart)= 0.00029414 RMS(Int)= 0.51643478 Iteration 41 RMS(Cart)= 0.00028751 RMS(Int)= 0.51635065 Iteration 42 RMS(Cart)= 0.00028112 RMS(Int)= 0.51626806 Iteration 43 RMS(Cart)= 0.00027497 RMS(Int)= 0.51618696 Iteration 44 RMS(Cart)= 0.00026904 RMS(Int)= 0.51610730 Iteration 45 RMS(Cart)= 0.00026332 RMS(Int)= 0.51602903 Iteration 46 RMS(Cart)= 0.00025781 RMS(Int)= 0.51595213 Iteration 47 RMS(Cart)= 0.00025248 RMS(Int)= 0.51587654 Iteration 48 RMS(Cart)= 0.00024734 RMS(Int)= 0.51580222 Iteration 49 RMS(Cart)= 0.00024237 RMS(Int)= 0.51572914 Iteration 50 RMS(Cart)= 0.00023757 RMS(Int)= 0.51565726 Iteration 51 RMS(Cart)= 0.00023292 RMS(Int)= 0.51558655 Iteration 52 RMS(Cart)= 0.00022843 RMS(Int)= 0.51551696 Iteration 53 RMS(Cart)= 0.00022407 RMS(Int)= 0.51544848 Iteration 54 RMS(Cart)= 0.00021986 RMS(Int)= 0.51538106 Iteration 55 RMS(Cart)= 0.00021577 RMS(Int)= 0.51531467 Iteration 56 RMS(Cart)= 0.00021181 RMS(Int)= 0.51524930 Iteration 57 RMS(Cart)= 0.00020797 RMS(Int)= 0.51518490 Iteration 58 RMS(Cart)= 0.00020425 RMS(Int)= 0.51512145 Iteration 59 RMS(Cart)= 0.00020063 RMS(Int)= 0.51505893 Iteration 60 RMS(Cart)= 0.00019713 RMS(Int)= 0.51499731 Iteration 61 RMS(Cart)= 0.00019372 RMS(Int)= 0.51493657 Iteration 62 RMS(Cart)= 0.00019041 RMS(Int)= 0.51487668 Iteration 63 RMS(Cart)= 0.00018719 RMS(Int)= 0.51481762 Iteration 64 RMS(Cart)= 0.00018406 RMS(Int)= 0.51475938 Iteration 65 RMS(Cart)= 0.00018102 RMS(Int)= 0.51470192 Iteration 66 RMS(Cart)= 0.00017806 RMS(Int)= 0.51464523 Iteration 67 RMS(Cart)= 0.00017518 RMS(Int)= 0.51458929 Iteration 68 RMS(Cart)= 0.00017238 RMS(Int)= 0.51453408 Iteration 69 RMS(Cart)= 0.00016965 RMS(Int)= 0.51447959 Iteration 70 RMS(Cart)= 0.00016699 RMS(Int)= 0.51442579 Iteration 71 RMS(Cart)= 0.00016440 RMS(Int)= 0.51437268 Iteration 72 RMS(Cart)= 0.00016188 RMS(Int)= 0.51432022 Iteration 73 RMS(Cart)= 0.00015942 RMS(Int)= 0.51426842 Iteration 74 RMS(Cart)= 0.00015702 RMS(Int)= 0.51421724 Iteration 75 RMS(Cart)= 0.00015468 RMS(Int)= 0.51416669 Iteration 76 RMS(Cart)= 0.00015240 RMS(Int)= 0.51411674 Iteration 77 RMS(Cart)= 0.00015017 RMS(Int)= 0.51406738 Iteration 78 RMS(Cart)= 0.00014800 RMS(Int)= 0.51401860 Iteration 79 RMS(Cart)= 0.00014588 RMS(Int)= 0.51397038 Iteration 80 RMS(Cart)= 0.00014381 RMS(Int)= 0.51392272 Iteration 81 RMS(Cart)= 0.00014178 RMS(Int)= 0.51387559 Iteration 82 RMS(Cart)= 0.00013981 RMS(Int)= 0.51382900 Iteration 83 RMS(Cart)= 0.00013787 RMS(Int)= 0.51378292 Iteration 84 RMS(Cart)= 0.00013599 RMS(Int)= 0.51373735 Iteration 85 RMS(Cart)= 0.00013414 RMS(Int)= 0.51369227 Iteration 86 RMS(Cart)= 0.00013234 RMS(Int)= 0.51364768 Iteration 87 RMS(Cart)= 0.00013057 RMS(Int)= 0.51360357 Iteration 88 RMS(Cart)= 0.00012884 RMS(Int)= 0.51355992 Iteration 89 RMS(Cart)= 0.00012715 RMS(Int)= 0.51351673 Iteration 90 RMS(Cart)= 0.00012550 RMS(Int)= 0.51347399 Iteration 91 RMS(Cart)= 0.00012389 RMS(Int)= 0.51343169 Iteration 92 RMS(Cart)= 0.00012230 RMS(Int)= 0.51338981 Iteration 93 RMS(Cart)= 0.00012075 RMS(Int)= 0.51334836 Iteration 94 RMS(Cart)= 0.00011923 RMS(Int)= 0.51330732 Iteration 95 RMS(Cart)= 0.00011775 RMS(Int)= 0.51326669 Iteration 96 RMS(Cart)= 0.00011629 RMS(Int)= 0.51322646 Iteration 97 RMS(Cart)= 0.00011486 RMS(Int)= 0.51316979 Iteration 98 RMS(Cart)= 0.00012462 RMS(Int)= 0.51291823 Iteration 99 RMS(Cart)= 0.00012298 RMS(Int)= 0.51266805 Iteration100 RMS(Cart)= 0.00012138 RMS(Int)= 0.51241924 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00407073 RMS(Int)= 0.03991977 Iteration 2 RMS(Cart)= 0.00017307 RMS(Int)= 0.03973093 Iteration 3 RMS(Cart)= 0.00017088 RMS(Int)= 0.03954447 Iteration 4 RMS(Cart)= 0.00016875 RMS(Int)= 0.03936031 Iteration 5 RMS(Cart)= 0.00016666 RMS(Int)= 0.03917843 Iteration 6 RMS(Cart)= 0.00016461 RMS(Int)= 0.03899876 Iteration 7 RMS(Cart)= 0.00016260 RMS(Int)= 0.03882127 Iteration 8 RMS(Cart)= 0.00016063 RMS(Int)= 0.03864591 Iteration 9 RMS(Cart)= 0.00015871 RMS(Int)= 0.03847265 Iteration 10 RMS(Cart)= 0.00015682 RMS(Int)= 0.03830143 Iteration 11 RMS(Cart)= 0.00015497 RMS(Int)= 0.03813222 Iteration 12 RMS(Cart)= 0.00015315 RMS(Int)= 0.03796498 Iteration 13 RMS(Cart)= 0.00015137 RMS(Int)= 0.03779967 Iteration 14 RMS(Cart)= 0.00014963 RMS(Int)= 0.03763626 Iteration 15 RMS(Cart)= 0.00014791 RMS(Int)= 0.03747470 Iteration 16 RMS(Cart)= 0.00014623 RMS(Int)= 0.03731497 Iteration 17 RMS(Cart)= 0.00014459 RMS(Int)= 0.03715702 Iteration 18 RMS(Cart)= 0.00014297 RMS(Int)= 0.03700084 Iteration 19 RMS(Cart)= 0.00014138 RMS(Int)= 0.03684637 Iteration 20 RMS(Cart)= 0.00013982 RMS(Int)= 0.03669360 Iteration 21 RMS(Cart)= 0.00013829 RMS(Int)= 0.03654249 Iteration 22 RMS(Cart)= 0.00013679 RMS(Int)= 0.03639301 Iteration 23 RMS(Cart)= 0.00013532 RMS(Int)= 0.51826143 Iteration 24 RMS(Cart)= 0.00048850 RMS(Int)= 0.51815745 Iteration 25 RMS(Cart)= 0.00047265 RMS(Int)= 0.51804314 Iteration 26 RMS(Cart)= 0.00045773 RMS(Int)= 0.51792644 Iteration 27 RMS(Cart)= 0.00044355 RMS(Int)= 0.51780992 Iteration 28 RMS(Cart)= 0.00043012 RMS(Int)= 0.51769465 Iteration 29 RMS(Cart)= 0.00041736 RMS(Int)= 0.51758115 Iteration 30 RMS(Cart)= 0.00040524 RMS(Int)= 0.51746966 Iteration 31 RMS(Cart)= 0.00039369 RMS(Int)= 0.51736030 Iteration 32 RMS(Cart)= 0.00038271 RMS(Int)= 0.51725312 Iteration 33 RMS(Cart)= 0.00037223 RMS(Int)= 0.51714812 Iteration 34 RMS(Cart)= 0.00036222 RMS(Int)= 0.51704527 Iteration 35 RMS(Cart)= 0.00035267 RMS(Int)= 0.51694453 Iteration 36 RMS(Cart)= 0.00034354 RMS(Int)= 0.51684584 Iteration 37 RMS(Cart)= 0.00033481 RMS(Int)= 0.51674916 Iteration 38 RMS(Cart)= 0.00032645 RMS(Int)= 0.51665442 Iteration 39 RMS(Cart)= 0.00031843 RMS(Int)= 0.51656157 Iteration 40 RMS(Cart)= 0.00031074 RMS(Int)= 0.51647055 Iteration 41 RMS(Cart)= 0.00030336 RMS(Int)= 0.51638130 Iteration 42 RMS(Cart)= 0.00029627 RMS(Int)= 0.51629376 Iteration 43 RMS(Cart)= 0.00028946 RMS(Int)= 0.51620788 Iteration 44 RMS(Cart)= 0.00028291 RMS(Int)= 0.51612360 Iteration 45 RMS(Cart)= 0.00027660 RMS(Int)= 0.51604087 Iteration 46 RMS(Cart)= 0.00027053 RMS(Int)= 0.51595964 Iteration 47 RMS(Cart)= 0.00026468 RMS(Int)= 0.51587987 Iteration 48 RMS(Cart)= 0.00025904 RMS(Int)= 0.51580150 Iteration 49 RMS(Cart)= 0.00025360 RMS(Int)= 0.51572449 Iteration 50 RMS(Cart)= 0.00024835 RMS(Int)= 0.51564881 Iteration 51 RMS(Cart)= 0.00024328 RMS(Int)= 0.51557440 Iteration 52 RMS(Cart)= 0.00023839 RMS(Int)= 0.51550123 Iteration 53 RMS(Cart)= 0.00023365 RMS(Int)= 0.51542927 Iteration 54 RMS(Cart)= 0.00022907 RMS(Int)= 0.51535847 Iteration 55 RMS(Cart)= 0.00022465 RMS(Int)= 0.51528880 Iteration 56 RMS(Cart)= 0.00022036 RMS(Int)= 0.51522023 Iteration 57 RMS(Cart)= 0.00021621 RMS(Int)= 0.51515272 Iteration 58 RMS(Cart)= 0.00021219 RMS(Int)= 0.51508625 Iteration 59 RMS(Cart)= 0.00020829 RMS(Int)= 0.51502078 Iteration 60 RMS(Cart)= 0.00020451 RMS(Int)= 0.51495630 Iteration 61 RMS(Cart)= 0.00020084 RMS(Int)= 0.51489276 Iteration 62 RMS(Cart)= 0.00019729 RMS(Int)= 0.51483015 Iteration 63 RMS(Cart)= 0.00019383 RMS(Int)= 0.51476843 Iteration 64 RMS(Cart)= 0.00019048 RMS(Int)= 0.51470759 Iteration 65 RMS(Cart)= 0.00018722 RMS(Int)= 0.51464761 Iteration 66 RMS(Cart)= 0.00018406 RMS(Int)= 0.51458845 Iteration 67 RMS(Cart)= 0.00018098 RMS(Int)= 0.51453010 Iteration 68 RMS(Cart)= 0.00017799 RMS(Int)= 0.51447254 Iteration 69 RMS(Cart)= 0.00017508 RMS(Int)= 0.51441574 Iteration 70 RMS(Cart)= 0.00017225 RMS(Int)= 0.51435969 Iteration 71 RMS(Cart)= 0.00016950 RMS(Int)= 0.51430437 Iteration 72 RMS(Cart)= 0.00016681 RMS(Int)= 0.51424977 Iteration 73 RMS(Cart)= 0.00016420 RMS(Int)= 0.51419122 Iteration 74 RMS(Cart)= 0.00017619 RMS(Int)= 0.51388534 Iteration 75 RMS(Cart)= 0.00017319 RMS(Int)= 0.51358174 Iteration 76 RMS(Cart)= 0.00017027 RMS(Int)= 0.51328037 Iteration 77 RMS(Cart)= 0.00016743 RMS(Int)= 0.51298119 Iteration 78 RMS(Cart)= 0.00016467 RMS(Int)= 0.51268415 Iteration 79 RMS(Cart)= 0.00016199 RMS(Int)= 0.51238921 Iteration 80 RMS(Cart)= 0.00015937 RMS(Int)= 0.51209634 Iteration 81 RMS(Cart)= 0.00015683 RMS(Int)= 0.51180548 Iteration 82 RMS(Cart)= 0.00015435 RMS(Int)= 0.51151659 Iteration 83 RMS(Cart)= 0.00015194 RMS(Int)= 0.51122965 Iteration 84 RMS(Cart)= 0.00014959 RMS(Int)= 0.51094462 Iteration 85 RMS(Cart)= 0.00014730 RMS(Int)= 0.51066144 Iteration 86 RMS(Cart)= 0.00014507 RMS(Int)= 0.51038010 Iteration 87 RMS(Cart)= 0.00014289 RMS(Int)= 0.51010055 Iteration 88 RMS(Cart)= 0.00014077 RMS(Int)= 0.50982276 Iteration 89 RMS(Cart)= 0.00013870 RMS(Int)= 0.50954670 Iteration 90 RMS(Cart)= 0.00013668 RMS(Int)= 0.50927233 Iteration 91 RMS(Cart)= 0.00013470 RMS(Int)= 0.50899963 Iteration 92 RMS(Cart)= 0.00013278 RMS(Int)= 0.50872856 Iteration 93 RMS(Cart)= 0.00013090 RMS(Int)= 0.50845908 Iteration 94 RMS(Cart)= 0.00012906 RMS(Int)= 0.50819118 Iteration 95 RMS(Cart)= 0.00012726 RMS(Int)= 0.50792482 Iteration 96 RMS(Cart)= 0.00012551 RMS(Int)= 0.50765998 Iteration 97 RMS(Cart)= 0.00012380 RMS(Int)= 0.50739662 Iteration 98 RMS(Cart)= 0.00012212 RMS(Int)= 0.50713472 Iteration 99 RMS(Cart)= 0.00012048 RMS(Int)= 0.50687425 Iteration100 RMS(Cart)= 0.00011888 RMS(Int)= 0.50661520 New curvilinear step not converged. ITry= 8 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00410813 RMS(Int)= 0.03875814 Iteration 2 RMS(Cart)= 0.00018390 RMS(Int)= 0.03856518 Iteration 3 RMS(Cart)= 0.00018152 RMS(Int)= 0.03837471 Iteration 4 RMS(Cart)= 0.00017919 RMS(Int)= 0.03818668 Iteration 5 RMS(Cart)= 0.00017691 RMS(Int)= 0.03800102 Iteration 6 RMS(Cart)= 0.00017468 RMS(Int)= 0.03781769 Iteration 7 RMS(Cart)= 0.00017249 RMS(Int)= 0.03763664 Iteration 8 RMS(Cart)= 0.00017035 RMS(Int)= 0.03745783 Iteration 9 RMS(Cart)= 0.00016825 RMS(Int)= 0.03728120 Iteration 10 RMS(Cart)= 0.00016620 RMS(Int)= 0.03710672 Iteration 11 RMS(Cart)= 0.00016419 RMS(Int)= 0.03693434 Iteration 12 RMS(Cart)= 0.00016222 RMS(Int)= 0.03676402 Iteration 13 RMS(Cart)= 0.00016029 RMS(Int)= 0.03659571 Iteration 14 RMS(Cart)= 0.00015840 RMS(Int)= 0.03642938 Iteration 15 RMS(Cart)= 0.00015654 RMS(Int)= 0.03626498 Iteration 16 RMS(Cart)= 0.00015472 RMS(Int)= 0.03610248 Iteration 17 RMS(Cart)= 0.00015294 RMS(Int)= 0.03594185 Iteration 18 RMS(Cart)= 0.00015119 RMS(Int)= 0.03578304 Iteration 19 RMS(Cart)= 0.00014948 RMS(Int)= 0.03562601 Iteration 20 RMS(Cart)= 0.00014780 RMS(Int)= 0.03547074 Iteration 21 RMS(Cart)= 0.00014615 RMS(Int)= 0.03531717 Iteration 22 RMS(Cart)= 0.00014454 RMS(Int)= 0.03516524 Iteration 23 RMS(Cart)= 0.00014298 RMS(Int)= 0.03501466 Iteration 24 RMS(Cart)= 0.00014155 RMS(Int)= 0.51832675 Iteration 25 RMS(Cart)= 0.00052624 RMS(Int)= 0.51820817 Iteration 26 RMS(Cart)= 0.00050781 RMS(Int)= 0.51808216 Iteration 27 RMS(Cart)= 0.00049049 RMS(Int)= 0.51795500 Iteration 28 RMS(Cart)= 0.00047413 RMS(Int)= 0.51782882 Iteration 29 RMS(Cart)= 0.00045868 RMS(Int)= 0.51770454 Iteration 30 RMS(Cart)= 0.00044407 RMS(Int)= 0.51758258 Iteration 31 RMS(Cart)= 0.00043024 RMS(Int)= 0.51746311 Iteration 32 RMS(Cart)= 0.00041712 RMS(Int)= 0.51734622 Iteration 33 RMS(Cart)= 0.00040467 RMS(Int)= 0.51723191 Iteration 34 RMS(Cart)= 0.00039285 RMS(Int)= 0.51712014 Iteration 35 RMS(Cart)= 0.00038161 RMS(Int)= 0.51701086 Iteration 36 RMS(Cart)= 0.00037090 RMS(Int)= 0.51690400 Iteration 37 RMS(Cart)= 0.00036070 RMS(Int)= 0.51679949 Iteration 38 RMS(Cart)= 0.00035097 RMS(Int)= 0.51669726 Iteration 39 RMS(Cart)= 0.00034167 RMS(Int)= 0.51659723 Iteration 40 RMS(Cart)= 0.00033279 RMS(Int)= 0.51649933 Iteration 41 RMS(Cart)= 0.00032429 RMS(Int)= 0.51640347 Iteration 42 RMS(Cart)= 0.00031616 RMS(Int)= 0.51630960 Iteration 43 RMS(Cart)= 0.00030837 RMS(Int)= 0.51621763 Iteration 44 RMS(Cart)= 0.00030089 RMS(Int)= 0.51612750 Iteration 45 RMS(Cart)= 0.00029372 RMS(Int)= 0.51603915 Iteration 46 RMS(Cart)= 0.00028684 RMS(Int)= 0.51595252 Iteration 47 RMS(Cart)= 0.00028022 RMS(Int)= 0.51586754 Iteration 48 RMS(Cart)= 0.00027386 RMS(Int)= 0.51578416 Iteration 49 RMS(Cart)= 0.00026774 RMS(Int)= 0.51570232 Iteration 50 RMS(Cart)= 0.00026185 RMS(Int)= 0.51562198 Iteration 51 RMS(Cart)= 0.00025618 RMS(Int)= 0.51554308 Iteration 52 RMS(Cart)= 0.00025071 RMS(Int)= 0.51543900 Iteration 53 RMS(Cart)= 0.00032035 RMS(Int)= 0.51498090 Iteration 54 RMS(Cart)= 0.00031361 RMS(Int)= 0.51452505 Iteration 55 RMS(Cart)= 0.00030715 RMS(Int)= 0.51407139 Iteration 56 RMS(Cart)= 0.00030109 RMS(Int)= 0.51361964 Iteration 57 RMS(Cart)= 0.00029530 RMS(Int)= 0.51316969 Iteration 58 RMS(Cart)= 0.00028978 RMS(Int)= 0.51272137 Iteration 59 RMS(Cart)= 0.00028453 RMS(Int)= 0.51227452 Iteration 60 RMS(Cart)= 0.00027956 RMS(Int)= 0.51182892 Iteration 61 RMS(Cart)= 0.00027484 RMS(Int)= 0.51138437 Iteration 62 RMS(Cart)= 0.00027038 RMS(Int)= 0.51094063 Iteration 63 RMS(Cart)= 0.00026616 RMS(Int)= 0.51049747 Iteration 64 RMS(Cart)= 0.00026220 RMS(Int)= 0.51005462 Iteration 65 RMS(Cart)= 0.00025848 RMS(Int)= 0.50961179 Iteration 66 RMS(Cart)= 0.00025501 RMS(Int)= 0.50916867 Iteration 67 RMS(Cart)= 0.00025179 RMS(Int)= 0.50872495 Iteration 68 RMS(Cart)= 0.00024882 RMS(Int)= 0.50828024 Iteration 69 RMS(Cart)= 0.00024611 RMS(Int)= 0.50783416 Iteration 70 RMS(Cart)= 0.00024367 RMS(Int)= 0.50738626 Iteration 71 RMS(Cart)= 0.00024151 RMS(Int)= 0.50693605 Iteration 72 RMS(Cart)= 0.00023964 RMS(Int)= 0.50648299 Iteration 73 RMS(Cart)= 0.00023810 RMS(Int)= 0.50602645 Iteration 74 RMS(Cart)= 0.00023689 RMS(Int)= 0.50556574 Iteration 75 RMS(Cart)= 0.00023606 RMS(Int)= 0.50510005 Iteration 76 RMS(Cart)= 0.00023564 RMS(Int)= 0.50462846 Iteration 77 RMS(Cart)= 0.00023569 RMS(Int)= 0.50414987 Iteration 78 RMS(Cart)= 0.00023627 RMS(Int)= 0.50366302 Iteration 79 RMS(Cart)= 0.00023746 RMS(Int)= 0.50316637 Iteration 80 RMS(Cart)= 0.00023937 RMS(Int)= 0.50265808 Iteration 81 RMS(Cart)= 0.00024214 RMS(Int)= 0.50213592 Iteration 82 RMS(Cart)= 0.00024596 RMS(Int)= 0.50159709 Iteration 83 RMS(Cart)= 0.00025106 RMS(Int)= 0.50103807 Iteration 84 RMS(Cart)= 0.00025780 RMS(Int)= 0.50045435 Iteration 85 RMS(Cart)= 0.00026665 RMS(Int)= 0.49984001 Iteration 86 RMS(Cart)= 0.00027841 RMS(Int)= 0.49918680 Iteration 87 RMS(Cart)= 0.00029392 RMS(Int)= 0.49848384 Iteration 88 RMS(Cart)= 0.00031485 RMS(Int)= 0.49771525 Iteration 89 RMS(Cart)= 0.00034377 RMS(Int)= 0.49685734 Iteration 90 RMS(Cart)= 0.00038505 RMS(Int)= 0.49587277 Iteration 91 RMS(Cart)= 0.00044673 RMS(Int)= 0.49469887 Iteration 92 RMS(Cart)= 0.00054510 RMS(Int)= 0.49322049 Iteration 93 RMS(Cart)= 0.00071764 RMS(Int)= 0.49119857 Iteration 94 RMS(Cart)= 0.00106789 RMS(Int)= 0.48804020 Iteration 95 RMS(Cart)= 0.00197195 RMS(Int)= 0.48180614 Iteration 96 RMS(Cart)= 0.00499374 RMS(Int)= 0.46395018 Iteration 97 RMS(Cart)= 0.00321145 RMS(Int)= 0.43217925 Iteration 98 RMS(Cart)= 0.00189237 RMS(Int)= 0.40073875 Iteration 99 RMS(Cart)= 0.00195576 RMS(Int)= 0.37428214 Iteration100 RMS(Cart)= 0.00129438 RMS(Int)= 0.36073813 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00416464 RMS(Int)= 0.03774272 Iteration 2 RMS(Cart)= 0.00025582 RMS(Int)= 0.03748499 Iteration 3 RMS(Cart)= 0.00025146 RMS(Int)= 0.03723163 Iteration 4 RMS(Cart)= 0.00024722 RMS(Int)= 0.03698252 Iteration 5 RMS(Cart)= 0.00018401 RMS(Int)= 0.03679711 Iteration 6 RMS(Cart)= 0.00018165 RMS(Int)= 0.03661405 Iteration 7 RMS(Cart)= 0.00017935 RMS(Int)= 0.03643331 Iteration 8 RMS(Cart)= 0.00017710 RMS(Int)= 0.03625482 Iteration 9 RMS(Cart)= 0.00017489 RMS(Int)= 0.03607855 Iteration 10 RMS(Cart)= 0.00017273 RMS(Int)= 0.03590445 Iteration 11 RMS(Cart)= 0.00017062 RMS(Int)= 0.03573247 Iteration 12 RMS(Cart)= 0.00016854 RMS(Int)= 0.03556256 Iteration 13 RMS(Cart)= 0.00016652 RMS(Int)= 0.03539470 Iteration 14 RMS(Cart)= 0.00016453 RMS(Int)= 0.03522882 Iteration 15 RMS(Cart)= 0.00016258 RMS(Int)= 0.03506490 Iteration 16 RMS(Cart)= 0.00016067 RMS(Int)= 0.03490288 Iteration 17 RMS(Cart)= 0.00015881 RMS(Int)= 0.03474274 Iteration 18 RMS(Cart)= 0.00015697 RMS(Int)= 0.03458443 Iteration 19 RMS(Cart)= 0.00015518 RMS(Int)= 0.03442791 Iteration 20 RMS(Cart)= 0.00015343 RMS(Int)= 0.03427314 Iteration 21 RMS(Cart)= 0.00015171 RMS(Int)= 0.03412005 Iteration 22 RMS(Cart)= 0.00015004 RMS(Int)= 0.03396855 Iteration 23 RMS(Cart)= 0.00014842 RMS(Int)= 0.03381822 Iteration 24 RMS(Cart)= 0.00014697 RMS(Int)= 0.51829732 Iteration 25 RMS(Cart)= 0.00090734 RMS(Int)= 0.51804691 Iteration 26 RMS(Cart)= 0.00088739 RMS(Int)= 0.51747410 Iteration 27 RMS(Cart)= 0.00087307 RMS(Int)= 0.51677154 Iteration 28 RMS(Cart)= 0.00086428 RMS(Int)= 0.51599105 Iteration 29 RMS(Cart)= 0.00086054 RMS(Int)= 0.51515093 Iteration 30 RMS(Cart)= 0.00086286 RMS(Int)= 0.51425594 Iteration 31 RMS(Cart)= 0.00087245 RMS(Int)= 0.51330328 Iteration 32 RMS(Cart)= 0.00089115 RMS(Int)= 0.51228408 Iteration 33 RMS(Cart)= 0.00092166 RMS(Int)= 0.51118297 Iteration 34 RMS(Cart)= 0.00096831 RMS(Int)= 0.50997574 Iteration 35 RMS(Cart)= 0.00103831 RMS(Int)= 0.50862442 Iteration 36 RMS(Cart)= 0.00114433 RMS(Int)= 0.50706716 Iteration 37 RMS(Cart)= 0.00131070 RMS(Int)= 0.50519611 Iteration 38 RMS(Cart)= 0.00158862 RMS(Int)= 0.50280436 Iteration 39 RMS(Cart)= 0.00211146 RMS(Int)= 0.49942304 Iteration 40 RMS(Cart)= 0.00331230 RMS(Int)= 0.49370423 Iteration 41 RMS(Cart)= 0.00708298 RMS(Int)= 0.48010638 Iteration 42 RMS(Cart)= 0.00591254 RMS(Int)= 0.45229471 Iteration 43 RMS(Cart)= 0.00165134 RMS(Int)= 0.41989614 Iteration 44 RMS(Cart)= 0.00187647 RMS(Int)= 0.38961839 Iteration 45 RMS(Cart)= 0.00177189 RMS(Int)= 0.36648471 Iteration 46 RMS(Cart)= 0.00090910 RMS(Int)= 0.35746076 Iteration 47 RMS(Cart)= 0.00043623 RMS(Int)= 0.35359660 Iteration 48 RMS(Cart)= 0.00034899 RMS(Int)= 0.35054402 Iteration 49 RMS(Cart)= 0.00031688 RMS(Int)= 0.34776941 Iteration 50 RMS(Cart)= 0.00030075 RMS(Int)= 0.34511959 Iteration 51 RMS(Cart)= 0.00029140 RMS(Int)= 0.34252797 Iteration 52 RMS(Cart)= 0.00028561 RMS(Int)= 0.33995487 Iteration 53 RMS(Cart)= 0.00028202 RMS(Int)= 0.33736860 Iteration 54 RMS(Cart)= 0.00028000 RMS(Int)= 0.33473457 Iteration 55 RMS(Cart)= 0.00027932 RMS(Int)= 0.33200201 Iteration 56 RMS(Cart)= 0.00028001 RMS(Int)= 0.32907196 Iteration 57 RMS(Cart)= 0.00028258 RMS(Int)= 0.32567042 Iteration 58 RMS(Cart)= 0.00028890 RMS(Int)= 0.32016270 Iteration 59 RMS(Cart)= 0.00031106 RMS(Int)= 0.19738996 Iteration 60 RMS(Cart)= 0.00034639 RMS(Int)= 0.32261804 Iteration 61 RMS(Cart)= 0.00029451 RMS(Int)= 0.19214387 Iteration 62 RMS(Cart)= 0.00035934 RMS(Int)= 0.32810489 Iteration 63 RMS(Cart)= 0.00025771 RMS(Int)= 0.30176352 Iteration 64 RMS(Cart)= 0.00043896 RMS(Int)= 0.21850274 Iteration 65 RMS(Cart)= 0.00089014 RMS(Int)= 0.30003984 Iteration 66 RMS(Cart)= 0.00048269 RMS(Int)= 0.13221224 New curvilinear step failed, DQL= 5.44D+00 SP=-3.07D-01. ITry=10 IFail=1 DXMaxC= 1.99D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00870753 RMS(Int)= 0.51253794 XScale= 0.11051441 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00174151 RMS(Int)= 0.05459058 XScale= 24.90393068 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00174145 RMS(Int)= 0.05228284 XScale= 12.24097095 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00174126 RMS(Int)= 0.04993452 XScale= 6.99987796 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00174068 RMS(Int)= 0.50793606 XScale= 0.11155836 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00153180 RMS(Int)= 0.50429619 XScale= 0.11236939 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00030636 RMS(Int)= 0.04959703 XScale= 5.85715454 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00030631 RMS(Int)= 0.04965195 XScale= 4.21106947 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00030622 RMS(Int)= 0.05678936 XScale= 1.66633546 RedQX1 iteration 4 Try 4 RMS(Cart)= 0.00030590 RMS(Int)= 0.49373764 XScale= 0.11478293 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00029856 RMS(Int)= 0.49243377 XScale= 0.11508742 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00005971 RMS(Int)= 0.06832546 XScale= 1.08081092 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00005968 RMS(Int)= 0.12917400 XScale= 0.45867149 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00005959 RMS(Int)= 0.12892534 XScale= 0.45966460 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.07306252 XScale= 0.96224400 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.06915426 XScale= 1.05743154 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.07003382 XScale= 1.03397527 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.07096832 XScale= 1.01044182 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.07196235 XScale= 0.98683095 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.07196215 XScale= 0.98683551 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.07116184 XScale= 1.00573478 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.07135777 XScale= 1.00102464 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.07155615 XScale= 0.99631139 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.07155614 XScale= 0.99631151 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.07139723 XScale= 1.00008259 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69584 -0.00263 -0.00935 -0.03134 -0.00564 2.69020 R2 2.60628 0.00465 -0.00446 0.01846 0.00200 2.60828 R3 2.88849 -0.02390 -0.02405 -0.06540 -0.01267 2.87582 R4 2.60617 0.00465 -0.00447 0.01847 0.00200 2.60817 R5 2.88988 -0.02439 -0.02431 -0.06621 -0.01283 2.87705 R6 2.66340 -0.00017 -0.00031 0.00202 0.00025 2.66365 R7 2.05798 -0.00013 -0.00565 0.00181 -0.00055 2.05743 R8 2.62792 0.00018 0.00206 0.00083 0.00041 2.62833 R9 2.06054 -0.00034 -0.00588 0.00101 -0.00069 2.05985 R10 2.66337 -0.00017 -0.00025 0.00194 0.00024 2.66362 R11 2.06053 -0.00035 -0.00588 0.00097 -0.00070 2.05983 R12 2.05791 -0.00014 -0.00567 0.00177 -0.00056 2.05736 R13 2.17756 -0.01805 0.00642 -0.05877 -0.00740 2.17017 R14 3.29383 0.02072 0.12733 0.02130 0.02119 3.31501 R15 2.14676 -0.01327 0.00863 -0.04577 -0.00525 2.14150 R16 2.17468 -0.01772 0.00647 -0.05791 -0.00727 2.16741 R17 3.29700 0.02251 0.12755 0.02421 0.02162 3.31862 R18 2.14704 -0.01344 0.00813 -0.04594 -0.00534 2.14171 R19 2.91169 -0.03328 -0.10806 -0.07022 -0.02483 2.88686 R20 2.90566 -0.03433 -0.10925 -0.07432 -0.02592 2.87974 A1 2.10400 -0.00063 0.00200 0.00174 0.00051 2.10451 A2 1.94745 0.00807 0.03535 -0.00251 0.00476 1.95221 A3 2.23153 -0.00747 -0.03747 0.00070 -0.00530 2.22623 A4 2.10360 -0.00058 0.00202 0.00159 0.00049 2.10409 A5 1.94657 0.00765 0.03483 -0.00390 0.00448 1.95106 A6 2.23281 -0.00710 -0.03695 0.00225 -0.00500 2.22780 A7 2.07354 0.00073 -0.00057 0.00010 -0.00005 2.07348 A8 2.11273 -0.00009 0.00072 0.00194 0.00037 2.11310 A9 2.09692 -0.00064 -0.00015 -0.00204 -0.00032 2.09660 A10 2.10593 -0.00014 -0.00145 -0.00174 -0.00044 2.10548 A11 2.08039 0.00005 -0.00090 0.00198 0.00015 2.08054 A12 2.09686 0.00009 0.00235 -0.00024 0.00029 2.09715 A13 2.10596 -0.00013 -0.00143 -0.00173 -0.00044 2.10552 A14 2.09690 0.00009 0.00232 -0.00020 0.00030 2.09719 A15 2.08032 0.00004 -0.00089 0.00193 0.00014 2.08047 A16 2.07330 0.00074 -0.00059 0.00005 -0.00006 2.07323 A17 2.11304 -0.00008 0.00074 0.00218 0.00041 2.11345 A18 2.09685 -0.00067 -0.00015 -0.00223 -0.00035 2.09650 A19 1.88950 0.00560 0.01724 0.02386 0.00604 1.89554 A20 1.94314 -0.00591 -0.03191 0.03064 -0.00044 1.94270 A21 1.85944 0.00551 0.00672 0.03851 0.00653 1.86597 A22 1.94021 -0.00172 0.00671 -0.02765 -0.00291 1.93730 A23 1.81937 -0.00205 -0.03178 -0.00458 -0.00525 1.81412 A24 2.00443 -0.00050 0.03271 -0.05702 -0.00340 2.00104 A25 1.88686 0.00611 0.01678 0.02474 0.00606 1.89293 A26 1.94223 -0.00599 -0.03150 0.03090 -0.00034 1.94189 A27 1.86109 0.00540 0.00802 0.04031 0.00700 1.86809 A28 1.94386 -0.00166 0.00747 -0.02489 -0.00240 1.94145 A29 1.81973 -0.00206 -0.03171 -0.00485 -0.00528 1.81444 A30 2.00224 -0.00082 0.03066 -0.06210 -0.00442 1.99782 A31 1.63999 -0.00432 -0.00988 -0.05792 -0.00953 1.63047 A32 3.11264 0.01611 0.13991 0.05731 0.02856 3.14120 A33 1.55035 -0.00009 -0.03901 0.05220 0.00163 1.55198 A34 1.51509 -0.00311 -0.05281 0.03282 -0.00367 1.51142 A35 3.01944 0.01132 0.11957 0.02440 0.02080 3.04024 A36 1.57499 0.00931 0.13315 -0.02097 0.01431 1.58930 D1 -0.00053 -0.00009 -0.00015 -0.00069 -0.00012 -0.00065 D2 -3.12235 0.00118 0.00757 0.00249 0.00150 -3.12084 D3 3.12101 -0.00126 -0.00817 -0.00423 -0.00184 3.11917 D4 -0.00080 0.00002 -0.00044 -0.00105 -0.00022 -0.00103 D5 -0.00729 -0.00026 -0.00263 0.00073 -0.00028 -0.00757 D6 3.13612 -0.00028 -0.00203 -0.00035 -0.00035 3.13577 D7 -3.12527 0.00090 0.00634 0.00493 0.00160 -3.12367 D8 0.01814 0.00088 0.00693 0.00385 0.00153 0.01968 D9 2.20353 0.00090 0.02645 0.02019 0.00671 2.21023 D10 0.06579 0.00305 0.02646 0.01908 0.00655 0.07234 D11 -2.13176 0.00368 0.00104 0.04388 0.00654 -2.12522 D12 -0.95993 -0.00026 0.01802 0.01634 0.00493 -0.95501 D13 -3.09767 0.00190 0.01804 0.01523 0.00477 -3.09290 D14 0.98796 0.00252 -0.00738 0.04003 0.00476 0.99272 D15 0.00800 0.00039 0.00282 0.00013 0.00042 0.00842 D16 -3.13568 0.00038 0.00204 0.00091 0.00042 -3.13525 D17 3.12627 -0.00091 -0.00582 -0.00370 -0.00135 3.12492 D18 -0.01741 -0.00093 -0.00659 -0.00292 -0.00135 -0.01876 D19 -2.20435 -0.00127 -0.02665 -0.02256 -0.00705 -2.21140 D20 -0.06441 -0.00305 -0.02573 -0.01731 -0.00619 -0.07060 D21 2.13095 -0.00420 -0.00173 -0.04711 -0.00708 2.12386 D22 0.95884 0.00001 -0.01853 -0.01906 -0.00538 0.95347 D23 3.09878 -0.00177 -0.01761 -0.01382 -0.00451 3.09426 D24 -0.98905 -0.00292 0.00639 -0.04361 -0.00541 -0.99446 D25 -0.00767 -0.00034 -0.00270 0.00038 -0.00033 -0.00801 D26 3.13749 -0.00016 -0.00158 -0.00051 -0.00030 3.13719 D27 3.13598 -0.00033 -0.00193 -0.00039 -0.00033 3.13565 D28 -0.00204 -0.00015 -0.00081 -0.00128 -0.00030 -0.00234 D29 -0.00015 -0.00002 -0.00008 -0.00032 -0.00006 -0.00021 D30 -3.13805 0.00018 0.00117 -0.00091 0.00004 -3.13800 D31 3.13784 -0.00020 -0.00121 0.00058 -0.00009 3.13774 D32 -0.00006 0.00000 0.00004 -0.00001 0.00001 -0.00005 D33 0.00764 0.00033 0.00274 -0.00025 0.00036 0.00800 D34 -3.13576 0.00035 0.00215 0.00083 0.00043 -3.13533 D35 -3.13762 0.00013 0.00150 0.00033 0.00026 -3.13736 D36 0.00217 0.00015 0.00091 0.00140 0.00033 0.00250 D37 -0.08905 -0.00367 -0.03500 -0.02248 -0.00808 -0.09713 D38 1.96552 -0.00053 -0.01947 0.04231 0.34071 2.30622 D39 2.94042 0.00678 0.07420 0.00195 0.01121 2.95163 D40 -2.19729 -0.00559 -0.03989 -0.05484 -0.01347 -2.21076 D41 -0.14273 -0.00244 -0.02435 0.00995 0.33532 0.19259 D42 0.83218 0.00486 0.06931 -0.03041 0.00582 0.83800 D43 2.02580 -0.00133 -0.02588 0.01038 -0.00227 2.02352 D44 -2.20282 0.00181 -0.01035 0.07518 0.34652 -1.85631 D45 -1.22792 0.00911 0.08332 0.03482 0.01702 -1.21090 D46 0.08857 0.00370 0.03476 0.02192 0.00797 0.09654 D47 -3.02736 -0.01062 -0.09042 -0.02981 -0.01743 -3.04479 D48 -1.88982 0.00233 0.03715 -0.01777 0.00282 -1.88701 D49 2.19532 0.00623 0.03983 0.05760 0.01381 2.20914 D50 -0.92060 -0.00808 -0.08536 0.00586 -0.01159 -0.93219 D51 0.21694 0.00487 0.04221 0.01790 0.00866 0.22559 D52 -2.02614 0.00178 0.02517 -0.00975 0.00222 -2.02392 D53 1.14112 -0.01254 -0.10002 -0.06148 -0.02318 1.11793 D54 2.27865 0.00041 0.02755 -0.04945 -0.00293 2.27572 Item Value Threshold Converged? Maximum Force 0.034333 0.000450 NO RMS Force 0.008031 0.000300 NO Maximum Displacement 0.029721 0.001800 NO RMS Displacement 0.006211 0.001200 NO Predicted change in Energy=-4.244415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094458 1.014473 -0.567166 2 6 0 0.329130 1.013961 -0.564882 3 6 0 1.031274 2.201486 -0.606025 4 6 0 0.313382 3.414043 -0.639911 5 6 0 -1.077471 3.414420 -0.641633 6 6 0 -1.796138 2.202286 -0.609783 7 6 0 -1.661462 -0.397661 -0.549507 8 6 0 0.893675 -0.399815 -0.543939 9 1 0 2.119971 2.210697 -0.610533 10 1 0 0.861288 4.355929 -0.668303 11 1 0 -1.624828 4.356572 -0.671333 12 1 0 -2.884773 2.212223 -0.617291 13 1 0 -2.402099 -0.484233 0.323871 14 1 0 1.630811 -0.483532 0.330763 15 16 0 -0.386502 -1.594875 -0.413586 16 8 0 0.723486 -2.637737 -0.294784 17 8 0 -1.449634 -2.655743 -0.155608 18 1 0 -2.312512 -0.503042 -1.471055 19 1 0 1.546904 -0.510114 -1.463500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423590 0.000000 3 C 2.435004 1.380186 0.000000 4 C 2.783028 2.401306 1.409543 0.000000 5 C 2.401162 2.783275 2.432957 1.390855 0.000000 6 C 1.380243 2.435343 2.827414 2.432969 1.409526 7 C 1.521817 2.440364 3.742938 4.293864 3.857653 8 C 2.439963 1.522469 2.605678 3.858946 4.294572 9 H 3.430071 2.154384 1.088745 2.170868 3.416658 10 H 3.873048 3.385651 2.162035 1.090025 2.155444 11 H 3.385523 3.873284 3.421043 2.155459 1.090015 12 H 2.154610 3.430416 3.916077 3.416588 2.170762 13 H 2.179448 3.239457 4.457112 4.847605 4.229223 14 H 3.236879 2.176933 2.906258 4.227164 4.845036 15 S 2.708040 2.709436 4.057028 5.062639 5.061864 16 O 4.088734 3.682848 4.858980 6.075470 6.323950 17 O 3.710258 4.098566 5.472701 6.339171 6.100951 18 H 2.145582 3.178164 4.386759 4.788494 4.190438 19 H 3.178769 2.147858 2.890313 4.195102 4.792158 6 7 8 9 10 6 C 0.000000 7 C 2.604130 0.000000 8 C 3.743041 2.555145 0.000000 9 H 3.916118 4.594180 2.884963 0.000000 10 H 3.421040 5.382843 4.757480 2.487899 0.000000 11 H 2.161963 4.755934 5.383521 4.316479 2.486117 12 H 1.088706 2.883154 4.593995 5.004748 4.316369 13 H 2.907969 1.148402 3.409157 5.346483 5.921256 14 H 4.454461 3.409005 1.146945 2.895546 5.001067 15 S 4.055119 1.754229 1.756136 4.561093 6.085550 16 O 5.465670 3.281890 2.258171 5.055411 7.004988 17 O 4.891502 2.301948 3.275837 6.052378 7.400457 18 H 2.885694 1.133235 3.339137 5.267996 5.858926 19 H 4.388835 3.337910 1.133343 2.908396 4.978029 11 12 13 14 15 11 H 0.000000 12 H 2.487692 0.000000 13 H 5.002797 2.896487 0.000000 14 H 5.918613 5.343819 4.032917 0.000000 15 S 6.084373 4.558163 2.416609 2.420473 0.000000 16 O 7.387606 6.053565 3.845724 2.419742 1.527661 17 O 7.033436 5.096065 2.419204 3.800553 1.523891 18 H 4.972757 2.903284 1.797259 4.335519 2.453539 19 H 5.862767 5.269435 4.334743 1.796420 2.452975 16 17 18 19 16 O 0.000000 17 O 2.177646 0.000000 18 H 3.893304 2.666286 0.000000 19 H 2.563336 3.910697 3.859431 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813467 -0.712800 0.031381 2 6 0 0.810224 0.710689 0.014719 3 6 0 1.996756 1.414636 -0.024176 4 6 0 3.210414 0.698580 -0.057473 5 6 0 3.213428 -0.692182 -0.041696 6 6 0 2.002934 -1.412586 0.008151 7 6 0 -0.596056 -1.281645 0.106125 8 6 0 -0.603201 1.273298 0.074831 9 1 0 2.004244 2.503333 -0.031264 10 1 0 4.151269 1.247874 -0.092465 11 1 0 4.156624 -1.238078 -0.064310 12 1 0 2.015296 -2.501075 0.026057 13 1 0 -0.734681 -2.031270 -0.752754 14 1 0 -0.741748 2.001358 -0.800506 15 16 0 -1.801672 -0.009573 0.031004 16 8 0 -2.851877 1.097894 -0.034830 17 8 0 -2.874428 -1.076554 -0.150632 18 1 0 -0.643534 -1.923371 1.038946 19 1 0 -0.658084 1.935756 0.992765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7443407 0.6459229 0.5272330 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 337.5587484525 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000040 0.000084 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) = 0.323481353741E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0009 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 0.005581557 -0.025892067 -0.000095183 2 6 -0.005254900 -0.026026503 -0.000145726 3 6 0.003145347 0.003296574 0.000642636 4 6 0.001277520 -0.000153324 -0.000124252 5 6 -0.001282793 -0.000144724 -0.000124743 6 6 -0.003265870 0.003200527 0.000601673 7 6 -0.018709465 0.052052711 -0.003810164 8 6 0.016428484 0.058876926 0.001008326 9 1 -0.000091756 0.000194095 0.000024612 10 1 -0.000111798 -0.000191497 0.000048009 11 1 0.000113245 -0.000200136 0.000053686 12 1 0.000105103 0.000217857 0.000040676 13 1 0.009107959 -0.002617572 -0.014399317 14 1 -0.008631949 -0.002774197 -0.014417210 15 16 0.006842722 -0.112650946 0.025312995 16 8 -0.005760287 0.029155273 -0.011349391 17 8 0.000831958 0.034914378 -0.006489048 18 1 0.005582994 -0.005446114 0.011600440 19 1 -0.005908073 -0.005811263 0.011621980 ------------------------------------------------------------------- Cartesian Forces: Max 0.112650946 RMS 0.020901622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025984851 RMS 0.007018092 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.71D-03 DEPred=-4.24D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 1.4270D+00 1.7893D+00 Trust test= 1.35D+00 RLast= 5.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.01633 0.01670 0.01966 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.04214 0.05551 0.05691 0.06636 0.08078 Eigenvalues --- 0.08129 0.10518 0.10533 0.10803 0.11073 Eigenvalues --- 0.14823 0.15861 0.16000 0.16000 0.16001 Eigenvalues --- 0.16017 0.22000 0.22619 0.24058 0.24640 Eigenvalues --- 0.32024 0.33654 0.33658 0.33803 0.33806 Eigenvalues --- 0.35084 0.35850 0.37227 0.37230 0.37230 Eigenvalues --- 0.37741 0.39759 0.41358 0.41962 0.43707 Eigenvalues --- 0.46231 0.47673 0.49005 0.61427 1.00854 Eigenvalues --- 1.11211 RFO step: Lambda=-1.72024956D-02 EMin= 1.99248808D-04 Quartic linear search produced a step of 1.98915. Iteration 1 RMS(Cart)= 0.00407183 RMS(Int)= 0.41526314 Iteration 2 RMS(Cart)= 0.02106322 RMS(Int)= 0.40336496 Iteration 3 RMS(Cart)= 0.00496993 RMS(Int)= 0.37693728 Iteration 4 RMS(Cart)= 0.00386774 RMS(Int)= 0.34632462 Iteration 5 RMS(Cart)= 0.00402051 RMS(Int)= 0.31403198 Iteration 6 RMS(Cart)= 0.00412531 RMS(Int)= 0.28227768 Iteration 7 RMS(Cart)= 0.00412502 RMS(Int)= 0.25124707 Iteration 8 RMS(Cart)= 0.00401863 RMS(Int)= 0.22148209 Iteration 9 RMS(Cart)= 0.00371769 RMS(Int)= 0.19495198 Iteration 10 RMS(Cart)= 0.00274931 RMS(Int)= 0.17761562 Iteration 11 RMS(Cart)= 0.00108071 RMS(Int)= 0.17226961 Iteration 12 RMS(Cart)= 0.00068050 RMS(Int)= 0.16909520 Iteration 13 RMS(Cart)= 0.00059397 RMS(Int)= 0.16635793 Iteration 14 RMS(Cart)= 0.00056039 RMS(Int)= 0.16378437 Iteration 15 RMS(Cart)= 0.00054477 RMS(Int)= 0.16128097 Iteration 16 RMS(Cart)= 0.00053761 RMS(Int)= 0.15879996 Iteration 17 RMS(Cart)= 0.00053534 RMS(Int)= 0.15630714 Iteration 18 RMS(Cart)= 0.00053649 RMS(Int)= 0.15376798 Iteration 19 RMS(Cart)= 0.00054039 RMS(Int)= 0.15113421 Iteration 20 RMS(Cart)= 0.00054720 RMS(Int)= 0.14831470 Iteration 21 RMS(Cart)= 0.00055747 RMS(Int)= 0.14506659 Iteration 22 RMS(Cart)= 0.00057409 RMS(Int)= 0.14008125 Iteration 23 RMS(Cart)= 0.00061392 RMS(Int)= 0.38057480 Iteration 24 RMS(Cart)= 0.00045159 RMS(Int)= 0.14342664 Iteration 25 RMS(Cart)= 0.00056460 RMS(Int)= 0.37966200 Iteration 26 RMS(Cart)= 0.00045506 RMS(Int)= 0.14312162 Iteration 27 RMS(Cart)= 0.00056450 RMS(Int)= 0.38090914 Iteration 28 RMS(Cart)= 0.00045240 RMS(Int)= 0.08138990 Iteration 29 RMS(Cart)= 0.00047875 RMS(Int)= 0.44641689 Iteration 30 RMS(Cart)= 0.00072873 RMS(Int)= 0.07787190 Iteration 31 RMS(Cart)= 0.00049842 RMS(Int)= 0.44966459 Iteration 32 RMS(Cart)= 0.00068067 RMS(Int)= 0.07745094 Iteration 33 RMS(Cart)= 0.00154964 RMS(Int)= 0.45006464 Iteration 34 RMS(Cart)= 0.00071198 RMS(Int)= 0.44435169 Iteration 35 RMS(Cart)= 0.00074912 RMS(Int)= 0.08100777 Iteration 36 RMS(Cart)= 0.00048264 RMS(Int)= 0.44533455 Iteration 37 RMS(Cart)= 0.00072646 RMS(Int)= 0.08198647 Iteration 38 RMS(Cart)= 0.00148104 RMS(Int)= 0.44453184 Iteration 39 RMS(Cart)= 0.00076712 RMS(Int)= 0.43094979 Iteration 40 RMS(Cart)= 0.00029098 RMS(Int)= 0.09510513 Iteration 41 RMS(Cart)= 0.00040785 RMS(Int)= 0.43117535 Iteration 42 RMS(Cart)= 0.00089193 RMS(Int)= 0.09475067 Iteration 43 RMS(Cart)= 0.00127847 RMS(Int)= 0.42997357 Iteration 44 RMS(Cart)= 0.00092158 RMS(Int)= 0.09203284 Iteration 45 RMS(Cart)= 0.00042475 RMS(Int)= 0.43364793 Iteration 46 RMS(Cart)= 0.00028131 RMS(Int)= 0.09243272 Iteration 47 RMS(Cart)= 0.00042159 RMS(Int)= 0.43413656 Iteration 48 RMS(Cart)= 0.00085980 RMS(Int)= 0.09177333 Iteration 49 RMS(Cart)= 0.00132368 RMS(Int)= 0.43365226 Iteration 50 RMS(Cart)= 0.00088469 RMS(Int)= 0.08158783 Iteration 51 RMS(Cart)= 0.00047829 RMS(Int)= 0.44598017 Iteration 52 RMS(Cart)= 0.00072608 RMS(Int)= 0.08006000 Iteration 53 RMS(Cart)= 0.00048859 RMS(Int)= 0.44575472 Iteration 54 RMS(Cart)= 0.00071873 RMS(Int)= 0.08172340 Iteration 55 RMS(Cart)= 0.00148786 RMS(Int)= 0.44474336 Iteration 56 RMS(Cart)= 0.00076264 RMS(Int)= 0.42987760 Iteration 57 RMS(Cart)= 0.00029416 RMS(Int)= 0.09622619 Iteration 58 RMS(Cart)= 0.00040281 RMS(Int)= 0.42988692 Iteration 59 RMS(Cart)= 0.00090403 RMS(Int)= 0.09606674 Iteration 60 RMS(Cart)= 0.00126059 RMS(Int)= 0.42825267 Iteration 61 RMS(Cart)= 0.00093720 RMS(Int)= 0.09489776 Iteration 62 RMS(Cart)= 0.00126657 RMS(Int)= 0.43105342 Iteration 63 RMS(Cart)= 0.00092007 RMS(Int)= 0.21127875 New curvilinear step failed, DQL= 5.44D+00 SP=-2.63D-01. ITry= 1 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00386200 RMS(Int)= 0.41433751 Iteration 2 RMS(Cart)= 0.01988123 RMS(Int)= 0.40160611 Iteration 3 RMS(Cart)= 0.00421770 RMS(Int)= 0.37501784 Iteration 4 RMS(Cart)= 0.00330143 RMS(Int)= 0.34437356 Iteration 5 RMS(Cart)= 0.00343744 RMS(Int)= 0.31192141 Iteration 6 RMS(Cart)= 0.00354716 RMS(Int)= 0.27997072 Iteration 7 RMS(Cart)= 0.00357209 RMS(Int)= 0.24881442 Iteration 8 RMS(Cart)= 0.00348485 RMS(Int)= 0.21929055 Iteration 9 RMS(Cart)= 0.00312895 RMS(Int)= 0.19434712 Iteration 10 RMS(Cart)= 0.00197695 RMS(Int)= 0.18118298 Iteration 11 RMS(Cart)= 0.00075612 RMS(Int)= 0.17708894 Iteration 12 RMS(Cart)= 0.00056988 RMS(Int)= 0.17409914 Iteration 13 RMS(Cart)= 0.00051655 RMS(Int)= 0.17141224 Iteration 14 RMS(Cart)= 0.00049394 RMS(Int)= 0.16884884 Iteration 15 RMS(Cart)= 0.00048327 RMS(Int)= 0.16633711 Iteration 16 RMS(Cart)= 0.00047872 RMS(Int)= 0.16383558 Iteration 17 RMS(Cart)= 0.00047795 RMS(Int)= 0.16131056 Iteration 18 RMS(Cart)= 0.00047996 RMS(Int)= 0.15872342 Iteration 19 RMS(Cart)= 0.00048441 RMS(Int)= 0.15601336 Iteration 20 RMS(Cart)= 0.00049162 RMS(Int)= 0.15305011 Iteration 21 RMS(Cart)= 0.00050264 RMS(Int)= 0.14940746 Iteration 22 RMS(Cart)= 0.00052225 RMS(Int)= 0.13984703 Iteration 23 RMS(Cart)= 0.00061372 RMS(Int)= 0.38336958 Iteration 24 RMS(Cart)= 0.00044200 RMS(Int)= 0.37344670 New curvilinear step failed, DQL= 5.44D+00 SP=-3.07D-01. ITry= 2 IFail=1 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00355591 RMS(Int)= 0.41343061 Iteration 2 RMS(Cart)= 0.01882947 RMS(Int)= 0.39972626 Iteration 3 RMS(Cart)= 0.00348793 RMS(Int)= 0.37299241 Iteration 4 RMS(Cart)= 0.00273473 RMS(Int)= 0.34237673 Iteration 5 RMS(Cart)= 0.00284794 RMS(Int)= 0.30978402 Iteration 6 RMS(Cart)= 0.00296194 RMS(Int)= 0.27767291 Iteration 7 RMS(Cart)= 0.00301274 RMS(Int)= 0.24650066 Iteration 8 RMS(Cart)= 0.00293341 RMS(Int)= 0.21761189 Iteration 9 RMS(Cart)= 0.00247373 RMS(Int)= 0.19554336 Iteration 10 RMS(Cart)= 0.00120425 RMS(Int)= 0.18713872 Iteration 11 RMS(Cart)= 0.00057214 RMS(Int)= 0.18361654 Iteration 12 RMS(Cart)= 0.00047546 RMS(Int)= 0.18074664 Iteration 13 RMS(Cart)= 0.00044214 RMS(Int)= 0.17809494 Iteration 14 RMS(Cart)= 0.00042723 RMS(Int)= 0.17553639 Iteration 15 RMS(Cart)= 0.00042031 RMS(Int)= 0.17301347 Iteration 16 RMS(Cart)= 0.00041528 RMS(Int)= 0.17048921 Iteration 17 RMS(Cart)= 0.00040670 RMS(Int)= 0.16793607 Iteration 18 RMS(Cart)= 0.00040056 RMS(Int)= 0.16531998 Iteration 19 RMS(Cart)= 0.00039675 RMS(Int)= 0.16258381 Iteration 20 RMS(Cart)= 0.00039518 RMS(Int)= 0.15960484 Iteration 21 RMS(Cart)= 0.00039775 RMS(Int)= 0.15598555 Iteration 22 RMS(Cart)= 0.00040698 RMS(Int)= 0.14762097 Iteration 23 RMS(Cart)= 0.00046602 RMS(Int)= 0.37446922 Iteration 24 RMS(Cart)= 0.00043510 RMS(Int)= 0.14624742 Iteration 25 RMS(Cart)= 0.00047841 RMS(Int)= 0.37616810 Iteration 26 RMS(Cart)= 0.00043204 RMS(Int)= 0.14167922 Iteration 27 RMS(Cart)= 0.00017168 RMS(Int)= 0.38108553 New curvilinear step failed, DQL= 5.44D+00 SP=-3.12D-01. ITry= 3 IFail=1 DXMaxC= 9.69D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00324685 RMS(Int)= 0.41254322 Iteration 2 RMS(Cart)= 0.01768604 RMS(Int)= 0.39880212 Iteration 3 RMS(Cart)= 0.00255903 RMS(Int)= 0.36936100 Iteration 4 RMS(Cart)= 0.00218849 RMS(Int)= 0.33807249 Iteration 5 RMS(Cart)= 0.00228488 RMS(Int)= 0.30538585 Iteration 6 RMS(Cart)= 0.00239452 RMS(Int)= 0.27323313 Iteration 7 RMS(Cart)= 0.00245555 RMS(Int)= 0.24240155 Iteration 8 RMS(Cart)= 0.00233336 RMS(Int)= 0.21542718 Iteration 9 RMS(Cart)= 0.00164038 RMS(Int)= 0.19952440 Iteration 10 RMS(Cart)= 0.00079449 RMS(Int)= 0.19254224 Iteration 11 RMS(Cart)= 0.00044913 RMS(Int)= 0.18879221 Iteration 12 RMS(Cart)= 0.00036293 RMS(Int)= 0.18577565 Iteration 13 RMS(Cart)= 0.00032884 RMS(Int)= 0.18302963 Iteration 14 RMS(Cart)= 0.00031139 RMS(Int)= 0.18040909 Iteration 15 RMS(Cart)= 0.00030134 RMS(Int)= 0.17784850 Iteration 16 RMS(Cart)= 0.00029535 RMS(Int)= 0.17530847 Iteration 17 RMS(Cart)= 0.00029198 RMS(Int)= 0.17275760 Iteration 18 RMS(Cart)= 0.00029057 RMS(Int)= 0.17016196 Iteration 19 RMS(Cart)= 0.00029088 RMS(Int)= 0.16747228 Iteration 20 RMS(Cart)= 0.00029288 RMS(Int)= 0.16459379 Iteration 21 RMS(Cart)= 0.00029727 RMS(Int)= 0.16126756 Iteration 22 RMS(Cart)= 0.00030616 RMS(Int)= 0.15601222 Iteration 23 RMS(Cart)= 0.00033244 RMS(Int)= 0.36288650 New curvilinear step failed, DQL= 5.44D+00 SP=-3.12D-01. ITry= 4 IFail=1 DXMaxC= 9.33D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00293683 RMS(Int)= 0.41167479 Iteration 2 RMS(Cart)= 0.01652560 RMS(Int)= 0.39814603 Iteration 3 RMS(Cart)= 0.00217232 RMS(Int)= 0.36545554 Iteration 4 RMS(Cart)= 0.00178351 RMS(Int)= 0.33317405 Iteration 5 RMS(Cart)= 0.00184096 RMS(Int)= 0.30046449 Iteration 6 RMS(Cart)= 0.00189137 RMS(Int)= 0.26829868 Iteration 7 RMS(Cart)= 0.00189462 RMS(Int)= 0.23742505 Iteration 8 RMS(Cart)= 0.00177421 RMS(Int)= 0.21025478 Iteration 9 RMS(Cart)= 0.00127377 RMS(Int)= 0.19347194 Iteration 10 RMS(Cart)= 0.00050135 RMS(Int)= 0.18822233 Iteration 11 RMS(Cart)= 0.00032998 RMS(Int)= 0.18491459 Iteration 12 RMS(Cart)= 0.00028641 RMS(Int)= 0.18206337 Iteration 13 RMS(Cart)= 0.00026810 RMS(Int)= 0.17939368 Iteration 14 RMS(Cart)= 0.00025877 RMS(Int)= 0.17680729 Iteration 15 RMS(Cart)= 0.00025378 RMS(Int)= 0.17425402 Iteration 16 RMS(Cart)= 0.00025136 RMS(Int)= 0.17169860 Iteration 17 RMS(Cart)= 0.00025074 RMS(Int)= 0.16910664 Iteration 18 RMS(Cart)= 0.00025162 RMS(Int)= 0.16643186 Iteration 19 RMS(Cart)= 0.00025402 RMS(Int)= 0.16359010 Iteration 20 RMS(Cart)= 0.00025824 RMS(Int)= 0.16036799 Iteration 21 RMS(Cart)= 0.00026603 RMS(Int)= 0.15575366 Iteration 22 RMS(Cart)= 0.00028550 RMS(Int)= 0.35857813 New curvilinear step failed, DQL= 5.44D+00 SP=-3.16D-01. ITry= 5 IFail=1 DXMaxC= 8.96D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00263251 RMS(Int)= 0.41082541 Iteration 2 RMS(Cart)= 0.01538979 RMS(Int)= 0.39750811 Iteration 3 RMS(Cart)= 0.00194873 RMS(Int)= 0.36491393 Iteration 4 RMS(Cart)= 0.00160570 RMS(Int)= 0.33277234 Iteration 5 RMS(Cart)= 0.00166044 RMS(Int)= 0.29999111 Iteration 6 RMS(Cart)= 0.00170618 RMS(Int)= 0.26769063 Iteration 7 RMS(Cart)= 0.00171338 RMS(Int)= 0.23656579 Iteration 8 RMS(Cart)= 0.00162091 RMS(Int)= 0.20882813 Iteration 9 RMS(Cart)= 0.00120829 RMS(Int)= 0.19087032 Iteration 10 RMS(Cart)= 0.00048595 RMS(Int)= 0.18519170 Iteration 11 RMS(Cart)= 0.00030515 RMS(Int)= 0.18180529 Iteration 12 RMS(Cart)= 0.00026205 RMS(Int)= 0.17892270 Iteration 13 RMS(Cart)= 0.00024443 RMS(Int)= 0.17623436 Iteration 14 RMS(Cart)= 0.00023554 RMS(Int)= 0.17363521 Iteration 15 RMS(Cart)= 0.00023079 RMS(Int)= 0.17107270 Iteration 16 RMS(Cart)= 0.00022845 RMS(Int)= 0.16851082 Iteration 17 RMS(Cart)= 0.00022777 RMS(Int)= 0.16591535 Iteration 18 RMS(Cart)= 0.00022846 RMS(Int)= 0.16324124 Iteration 19 RMS(Cart)= 0.00023052 RMS(Int)= 0.16040836 Iteration 20 RMS(Cart)= 0.00023426 RMS(Int)= 0.15721843 Iteration 21 RMS(Cart)= 0.00024100 RMS(Int)= 0.15279371 Iteration 22 RMS(Cart)= 0.00025677 RMS(Int)= 0.35655893 New curvilinear step failed, DQL= 5.44D+00 SP=-3.19D-01. ITry= 6 IFail=1 DXMaxC= 8.60D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00232287 RMS(Int)= 0.40999287 Iteration 2 RMS(Cart)= 0.01428293 RMS(Int)= 0.39691160 Iteration 3 RMS(Cart)= 0.00172658 RMS(Int)= 0.36443121 Iteration 4 RMS(Cart)= 0.00142881 RMS(Int)= 0.33247435 Iteration 5 RMS(Cart)= 0.00148017 RMS(Int)= 0.29962705 Iteration 6 RMS(Cart)= 0.00152083 RMS(Int)= 0.26719195 Iteration 7 RMS(Cart)= 0.00153129 RMS(Int)= 0.23579771 Iteration 8 RMS(Cart)= 0.00146522 RMS(Int)= 0.20741482 Iteration 9 RMS(Cart)= 0.00114104 RMS(Int)= 0.18800718 Iteration 10 RMS(Cart)= 0.00048021 RMS(Int)= 0.18163404 Iteration 11 RMS(Cart)= 0.00028081 RMS(Int)= 0.17814655 Iteration 12 RMS(Cart)= 0.00023772 RMS(Int)= 0.17522437 Iteration 13 RMS(Cart)= 0.00022066 RMS(Int)= 0.17251461 Iteration 14 RMS(Cart)= 0.00021217 RMS(Int)= 0.16990174 Iteration 15 RMS(Cart)= 0.00020765 RMS(Int)= 0.16733004 Iteration 16 RMS(Cart)= 0.00020539 RMS(Int)= 0.16476246 Iteration 17 RMS(Cart)= 0.00020468 RMS(Int)= 0.16216494 Iteration 18 RMS(Cart)= 0.00020521 RMS(Int)= 0.15949389 Iteration 19 RMS(Cart)= 0.00020696 RMS(Int)= 0.15667387 Iteration 20 RMS(Cart)= 0.00021008 RMS(Int)= 0.15352513 Iteration 21 RMS(Cart)= 0.00021577 RMS(Int)= 0.14931078 Iteration 22 RMS(Cart)= 0.00022838 RMS(Int)= 0.33716653 New curvilinear step failed, DQL= 5.44D+00 SP=-3.21D-01. ITry= 7 IFail=1 DXMaxC= 8.24D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00203604 RMS(Int)= 0.40917917 Iteration 2 RMS(Cart)= 0.01321843 RMS(Int)= 0.39630821 Iteration 3 RMS(Cart)= 0.00150731 RMS(Int)= 0.36396728 Iteration 4 RMS(Cart)= 0.00125320 RMS(Int)= 0.33225323 Iteration 5 RMS(Cart)= 0.00130075 RMS(Int)= 0.29934706 Iteration 6 RMS(Cart)= 0.00133594 RMS(Int)= 0.26677813 Iteration 7 RMS(Cart)= 0.00134843 RMS(Int)= 0.23509569 Iteration 8 RMS(Cart)= 0.00130646 RMS(Int)= 0.20599288 Iteration 9 RMS(Cart)= 0.00106885 RMS(Int)= 0.18481078 Iteration 10 RMS(Cart)= 0.00048802 RMS(Int)= 0.17727687 Iteration 11 RMS(Cart)= 0.00025768 RMS(Int)= 0.17364146 Iteration 12 RMS(Cart)= 0.00021347 RMS(Int)= 0.17066910 Iteration 13 RMS(Cart)= 0.00019683 RMS(Int)= 0.16793396 Iteration 14 RMS(Cart)= 0.00018872 RMS(Int)= 0.16530596 Iteration 15 RMS(Cart)= 0.00018442 RMS(Int)= 0.16272484 Iteration 16 RMS(Cart)= 0.00018224 RMS(Int)= 0.16015217 Iteration 17 RMS(Cart)= 0.00018148 RMS(Int)= 0.15755395 Iteration 18 RMS(Cart)= 0.00018183 RMS(Int)= 0.15488835 Iteration 19 RMS(Cart)= 0.00018326 RMS(Int)= 0.15208537 Iteration 20 RMS(Cart)= 0.00018599 RMS(Int)= 0.14898441 Iteration 21 RMS(Cart)= 0.00019059 RMS(Int)= 0.14498486 Iteration 22 RMS(Cart)= 0.00020068 RMS(Int)= 0.10863113 Iteration 23 RMS(Cart)= 0.00013839 RMS(Int)= 0.41176849 Iteration 24 RMS(Cart)= 0.00067327 RMS(Int)= 0.10823959 Iteration 25 RMS(Cart)= 0.00045751 RMS(Int)= 0.09533371 Iteration 26 RMS(Cart)= 0.00052026 RMS(Int)= 0.42488541 Iteration 27 RMS(Cart)= 0.00062791 RMS(Int)= 0.09116900 Iteration 28 RMS(Cart)= 0.00055654 RMS(Int)= 0.42841953 Iteration 29 RMS(Cart)= 0.00060441 RMS(Int)= 0.08918683 Iteration 30 RMS(Cart)= 0.00057505 RMS(Int)= 0.43004708 Iteration 31 RMS(Cart)= 0.00059338 RMS(Int)= 0.08802316 Iteration 32 RMS(Cart)= 0.00058455 RMS(Int)= 0.43108285 Iteration 33 RMS(Cart)= 0.00058716 RMS(Int)= 0.08708865 Iteration 34 RMS(Cart)= 0.00059186 RMS(Int)= 0.43205040 Iteration 35 RMS(Cart)= 0.00058222 RMS(Int)= 0.08598756 Iteration 36 RMS(Cart)= 0.00059948 RMS(Int)= 0.43331921 Iteration 37 RMS(Cart)= 0.00057648 RMS(Int)= 0.08429464 Iteration 38 RMS(Cart)= 0.00061073 RMS(Int)= 0.43531067 Iteration 39 RMS(Cart)= 0.00056789 RMS(Int)= 0.08119962 Iteration 40 RMS(Cart)= 0.00063124 RMS(Int)= 0.43884906 Iteration 41 RMS(Cart)= 0.00055254 RMS(Int)= 0.07321424 Iteration 42 RMS(Cart)= 0.00068657 RMS(Int)= 0.44750695 Iteration 43 RMS(Cart)= 0.00051222 RMS(Int)= 0.43017706 Iteration 44 RMS(Cart)= 0.00057413 RMS(Int)= 0.09027779 Iteration 45 RMS(Cart)= 0.00058440 RMS(Int)= 0.41745524 Iteration 46 RMS(Cart)= 0.00021008 RMS(Int)= 0.10265549 Iteration 47 RMS(Cart)= 0.00047005 RMS(Int)= 0.41709924 Iteration 48 RMS(Cart)= 0.00066110 RMS(Int)= 0.10122905 Iteration 49 RMS(Cart)= 0.00049272 RMS(Int)= 0.41546640 Iteration 50 RMS(Cart)= 0.00065775 RMS(Int)= 0.10432134 Iteration 51 RMS(Cart)= 0.00048161 RMS(Int)= 0.09246435 New curvilinear step failed, DQL= 5.44D+00 SP=-3.10D-01. ITry= 8 IFail=1 DXMaxC= 7.91D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00175196 RMS(Int)= 0.40837920 Iteration 2 RMS(Cart)= 0.01219974 RMS(Int)= 0.39575475 Iteration 3 RMS(Cart)= 0.00128929 RMS(Int)= 0.36358929 Iteration 4 RMS(Cart)= 0.00107971 RMS(Int)= 0.33220571 Iteration 5 RMS(Cart)= 0.00112306 RMS(Int)= 0.29925019 Iteration 6 RMS(Cart)= 0.00115215 RMS(Int)= 0.26654738 Iteration 7 RMS(Cart)= 0.00116580 RMS(Int)= 0.23456038 Iteration 8 RMS(Cart)= 0.00114370 RMS(Int)= 0.20465057 Iteration 9 RMS(Cart)= 0.00098860 RMS(Int)= 0.18128625 Iteration 10 RMS(Cart)= 0.00051522 RMS(Int)= 0.17170618 Iteration 11 RMS(Cart)= 0.00023685 RMS(Int)= 0.16784156 Iteration 12 RMS(Cart)= 0.00018973 RMS(Int)= 0.16479979 Iteration 13 RMS(Cart)= 0.00017322 RMS(Int)= 0.16203247 Iteration 14 RMS(Cart)= 0.00016541 RMS(Int)= 0.15938652 Iteration 15 RMS(Cart)= 0.00016130 RMS(Int)= 0.15679512 Iteration 16 RMS(Cart)= 0.00015918 RMS(Int)= 0.15421774 Iteration 17 RMS(Cart)= 0.00015837 RMS(Int)= 0.15162031 Iteration 18 RMS(Cart)= 0.00015857 RMS(Int)= 0.14896298 Iteration 19 RMS(Cart)= 0.00015968 RMS(Int)= 0.14618191 Iteration 20 RMS(Cart)= 0.00016187 RMS(Int)= 0.14313808 Iteration 21 RMS(Cart)= 0.00016548 RMS(Int)= 0.13936225 Iteration 22 RMS(Cart)= 0.00017308 RMS(Int)= 0.12759791 Iteration 23 RMS(Cart)= 0.00022269 RMS(Int)= 0.39185577 Iteration 24 RMS(Cart)= 0.00067918 RMS(Int)= 0.12724775 Iteration 25 RMS(Cart)= 0.00025475 RMS(Int)= 0.12287548 Iteration 26 RMS(Cart)= 0.00026152 RMS(Int)= 0.37660771 New curvilinear step failed, DQL= 5.44D+00 SP=-3.30D-01. ITry= 9 IFail=1 DXMaxC= 7.54D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00148265 RMS(Int)= 0.40758927 Iteration 2 RMS(Cart)= 0.01124480 RMS(Int)= 0.39524068 Iteration 3 RMS(Cart)= 0.00106939 RMS(Int)= 0.36331895 Iteration 4 RMS(Cart)= 0.00091014 RMS(Int)= 0.33239858 Iteration 5 RMS(Cart)= 0.00094867 RMS(Int)= 0.29940940 Iteration 6 RMS(Cart)= 0.00097096 RMS(Int)= 0.26657824 Iteration 7 RMS(Cart)= 0.00098337 RMS(Int)= 0.23426577 Iteration 8 RMS(Cart)= 0.00097718 RMS(Int)= 0.20348314 Iteration 9 RMS(Cart)= 0.00089435 RMS(Int)= 0.17758664 Iteration 10 RMS(Cart)= 0.00056260 RMS(Int)= 0.16433747 Iteration 11 RMS(Cart)= 0.00022407 RMS(Int)= 0.16000113 Iteration 12 RMS(Cart)= 0.00016780 RMS(Int)= 0.15684026 Iteration 13 RMS(Cart)= 0.00015045 RMS(Int)= 0.15402243 Iteration 14 RMS(Cart)= 0.00014262 RMS(Int)= 0.15135027 Iteration 15 RMS(Cart)= 0.00013856 RMS(Int)= 0.14874519 Iteration 16 RMS(Cart)= 0.00013644 RMS(Int)= 0.14616277 Iteration 17 RMS(Cart)= 0.00013553 RMS(Int)= 0.14356851 Iteration 18 RMS(Cart)= 0.00013550 RMS(Int)= 0.14092502 Iteration 19 RMS(Cart)= 0.00013626 RMS(Int)= 0.13817653 Iteration 20 RMS(Cart)= 0.00013787 RMS(Int)= 0.13521055 Iteration 21 RMS(Cart)= 0.00014060 RMS(Int)= 0.13169322 Iteration 22 RMS(Cart)= 0.00014597 RMS(Int)= 0.12502858 Iteration 23 RMS(Cart)= 0.00016593 RMS(Int)= 0.39307600 Iteration 24 RMS(Cart)= 0.00057903 RMS(Int)= 0.12604723 Iteration 25 RMS(Cart)= 0.00018814 RMS(Int)= 0.12255620 Iteration 26 RMS(Cart)= 0.00019101 RMS(Int)= 0.11641387 Iteration 27 RMS(Cart)= 0.00020619 RMS(Int)= 0.40120030 Iteration 28 RMS(Cart)= 0.00055442 RMS(Int)= 0.11789036 Iteration 29 RMS(Cart)= 0.00022252 RMS(Int)= 0.11368386 Iteration 30 RMS(Cart)= 0.00022714 RMS(Int)= 0.27337039 New curvilinear step failed, DQL= 5.44D+00 SP=-3.30D-01. ITry=10 IFail=1 DXMaxC= 7.18D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00834990 RMS(Int)= 0.49877884 XScale= 0.22222113 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00166998 RMS(Int)= 0.41540187 XScale= 0.22194802 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00033400 RMS(Int)= 0.41551083 XScale= 0.22194177 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00006680 RMS(Int)= 0.11363236 XScale= 73.83212391 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00006680 RMS(Int)= 0.41534652 XScale= 0.22201870 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00006669 RMS(Int)= 0.41534608 XScale= 0.22201889 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.41274960 XScale= 0.22314515 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.11287021 XScale= 48.14825863 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.11073694 XScale= 24.34773349 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.07176185 XScale= 2.28822535 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000267 RMS(Int)= 0.40967712 XScale= 0.22449095 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.40967583 XScale= 0.22449152 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.36156457 XScale= 0.24792476 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.05345886 XScale= 1.47626543 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.06695758 XScale= 0.74535043 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.06695734 XScale= 0.74535204 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.04932689 XScale= 1.31976993 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69020 -0.00226 -0.01122 -0.01244 -0.00005 2.69015 R2 2.60828 0.00460 0.00398 0.01096 0.00003 2.60831 R3 2.87582 -0.02118 -0.02520 -0.03787 -0.00012 2.87570 R4 2.60817 0.00460 0.00398 0.01094 0.00003 2.60820 R5 2.87705 -0.02174 -0.02551 -0.03927 -0.00012 2.87693 R6 2.66365 -0.00066 0.00049 -0.00385 -0.00001 2.66364 R7 2.05743 -0.00009 -0.00109 -0.00113 0.00000 2.05743 R8 2.62833 0.00045 0.00082 0.00340 0.00001 2.62834 R9 2.05985 -0.00022 -0.00138 -0.00092 0.00000 2.05985 R10 2.66362 -0.00065 0.00049 -0.00384 -0.00001 2.66361 R11 2.05983 -0.00023 -0.00139 -0.00096 0.00000 2.05982 R12 2.05736 -0.00010 -0.00111 -0.00117 0.00000 2.05735 R13 2.17017 -0.01663 -0.01471 -0.03101 -0.00008 2.17008 R14 3.31501 0.01836 0.04214 0.06321 0.00019 3.31521 R15 2.14150 -0.01213 -0.01045 -0.02130 -0.00006 2.14145 R16 2.16741 -0.01634 -0.01446 -0.03066 -0.00008 2.16733 R17 3.31862 0.02058 0.04300 0.06700 0.00020 3.31882 R18 2.14171 -0.01227 -0.01061 -0.02146 -0.00006 2.14165 R19 2.88686 -0.02497 -0.04939 -0.03156 -0.00015 2.88672 R20 2.87974 -0.02598 -0.05157 -0.03477 -0.00015 2.87958 A1 2.10451 -0.00064 0.00102 0.00013 0.00000 2.10451 A2 1.95221 0.00654 0.00946 0.00488 0.00002 1.95223 A3 2.22623 -0.00592 -0.01054 -0.00504 -0.00003 2.22620 A4 2.10409 -0.00057 0.00097 0.00007 0.00000 2.10409 A5 1.95106 0.00606 0.00892 0.00295 0.00002 1.95108 A6 2.22780 -0.00551 -0.00995 -0.00325 -0.00002 2.22778 A7 2.07348 0.00061 -0.00011 -0.00002 0.00000 2.07348 A8 2.11310 -0.00011 0.00074 0.00004 0.00000 2.11310 A9 2.09660 -0.00051 -0.00063 -0.00002 0.00000 2.09660 A10 2.10548 -0.00003 -0.00088 -0.00008 0.00000 2.10548 A11 2.08054 0.00001 0.00030 0.00045 0.00000 2.08055 A12 2.09715 0.00001 0.00059 -0.00038 0.00000 2.09715 A13 2.10552 -0.00001 -0.00088 -0.00006 0.00000 2.10552 A14 2.09719 0.00001 0.00059 -0.00036 0.00000 2.09720 A15 2.08047 0.00000 0.00029 0.00042 0.00000 2.08047 A16 2.07323 0.00063 -0.00013 -0.00006 0.00000 2.07323 A17 2.11345 -0.00009 0.00082 0.00028 0.00000 2.11345 A18 2.09650 -0.00054 -0.00069 -0.00022 0.00000 2.09650 A19 1.89554 0.00453 0.01201 0.01673 0.00005 1.89559 A20 1.94270 -0.00362 -0.00087 0.01909 0.00004 1.94274 A21 1.86597 0.00480 0.01299 0.03013 0.00007 1.86604 A22 1.93730 -0.00206 -0.00579 -0.01949 -0.00005 1.93725 A23 1.81412 -0.00151 -0.01045 -0.00778 -0.00003 1.81409 A24 2.00104 -0.00143 -0.00675 -0.03672 -0.00008 2.00096 A25 1.89293 0.00520 0.01206 0.02522 0.00006 1.89299 A26 1.94189 -0.00377 -0.00068 0.01939 0.00004 1.94193 A27 1.86809 0.00458 0.01393 0.02444 0.00007 1.86816 A28 1.94145 -0.00202 -0.00478 -0.01696 -0.00004 1.94142 A29 1.81444 -0.00154 -0.01051 -0.00806 -0.00003 1.81441 A30 1.99782 -0.00168 -0.00880 -0.04155 -0.00009 1.99772 A31 1.63047 -0.00568 -0.01895 -0.05057 -0.00013 1.63033 A32 3.14120 0.01882 0.05681 0.16047 0.00039 3.14159 A33 1.55198 0.00209 0.00324 0.04113 0.00009 1.55207 A34 1.51142 -0.00824 -0.00730 -0.06813 -0.00016 1.51126 A35 3.04024 0.00911 0.04137 0.03326 0.00013 3.04037 A36 1.58930 0.01294 0.02847 0.08707 0.00022 1.58952 D1 -0.00065 -0.00011 -0.00023 -0.00315 -0.00001 -0.00065 D2 -3.12084 0.00108 0.00299 0.00718 0.00002 -3.12083 D3 3.11917 -0.00113 -0.00367 -0.00436 -0.00001 3.11915 D4 -0.00103 0.00005 -0.00044 0.00596 0.00001 -0.00102 D5 -0.00757 -0.00022 -0.00055 0.00131 0.00000 -0.00757 D6 3.13577 -0.00025 -0.00069 0.00032 0.00000 3.13577 D7 -3.12367 0.00080 0.00319 0.00258 0.00001 -3.12366 D8 0.01968 0.00077 0.00305 0.00159 0.00001 0.01968 D9 2.21023 0.00083 0.01334 0.01940 0.00006 2.21029 D10 0.07234 0.00268 0.01303 0.02015 0.00006 0.07240 D11 -2.12522 0.00350 0.01301 0.03268 0.00008 -2.12514 D12 -0.95501 -0.00019 0.00980 0.01818 0.00005 -0.95496 D13 -3.09290 0.00166 0.00949 0.01892 0.00005 -3.09285 D14 0.99272 0.00248 0.00947 0.03145 0.00007 0.99279 D15 0.00842 0.00037 0.00084 0.00309 0.00001 0.00843 D16 -3.13525 0.00037 0.00084 0.00451 0.00001 -3.13525 D17 3.12492 -0.00086 -0.00268 -0.00893 -0.00002 3.12490 D18 -0.01876 -0.00086 -0.00268 -0.00751 -0.00002 -0.01877 D19 -2.21140 -0.00128 -0.01403 -0.03792 -0.00009 -2.21149 D20 -0.07060 -0.00272 -0.01231 -0.02958 -0.00007 -0.07067 D21 2.12386 -0.00411 -0.01409 -0.05203 -0.00012 2.12375 D22 0.95347 -0.00008 -0.01070 -0.02675 -0.00007 0.95340 D23 3.09426 -0.00153 -0.00898 -0.01841 -0.00005 3.09422 D24 -0.99446 -0.00291 -0.01076 -0.04085 -0.00009 -0.99455 D25 -0.00801 -0.00031 -0.00066 -0.00130 0.00000 -0.00801 D26 3.13719 -0.00014 -0.00059 -0.00033 0.00000 3.13719 D27 3.13565 -0.00030 -0.00066 -0.00271 -0.00001 3.13564 D28 -0.00234 -0.00014 -0.00059 -0.00174 0.00000 -0.00234 D29 -0.00021 -0.00003 -0.00011 -0.00049 0.00000 -0.00021 D30 -3.13800 0.00016 0.00008 0.00038 0.00000 -3.13800 D31 3.13774 -0.00019 -0.00019 -0.00147 0.00000 3.13774 D32 -0.00005 -0.00001 0.00001 -0.00059 0.00000 -0.00005 D33 0.00800 0.00029 0.00071 0.00048 0.00000 0.00800 D34 -3.13533 0.00032 0.00085 0.00145 0.00000 -3.13533 D35 -3.13736 0.00011 0.00052 -0.00039 0.00000 -3.13736 D36 0.00250 0.00013 0.00066 0.00058 0.00000 0.00250 D37 -0.09713 -0.00311 -0.01608 -0.02929 -0.00008 -0.09721 D38 2.30622 -0.00021 0.67772 -0.04108 0.52804 2.83426 D39 2.95163 0.00529 0.02229 0.00309 0.00005 2.95168 D40 -2.21076 -0.00499 -0.02680 -0.05024 -0.00014 -2.21090 D41 0.19259 -0.00209 0.66700 -0.06202 0.52798 0.72057 D42 0.83800 0.00341 0.01157 -0.01785 -0.00001 0.83799 D43 2.02352 -0.00062 -0.00452 -0.00166 -0.00001 2.02351 D44 -1.85631 0.00228 0.68927 -0.01344 0.52811 -1.32820 D45 -1.21090 0.00778 0.03385 0.03073 0.00012 -1.21079 D46 0.09654 0.00315 0.01586 0.03267 0.00008 0.09662 D47 -3.04479 -0.00953 -0.03468 -0.07551 -0.00018 -3.04497 D48 -1.88701 0.00179 0.00560 -0.01316 -0.00001 -1.88702 D49 2.20914 0.00580 0.02748 0.06647 0.00016 2.20930 D50 -0.93219 -0.00689 -0.02305 -0.04170 -0.00010 -0.93229 D51 0.22559 0.00444 0.01722 0.02065 0.00007 0.22566 D52 -2.02392 0.00124 0.00442 0.01594 0.00003 -2.02389 D53 1.11793 -0.01145 -0.04611 -0.09224 -0.00024 1.11770 D54 2.27572 -0.00012 -0.00583 -0.02989 -0.00007 2.27565 Item Value Threshold Converged? Maximum Force 0.025985 0.000450 NO RMS Force 0.007018 0.000300 NO Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.686280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094455 1.014461 -0.567144 2 6 0 0.329108 1.013940 -0.564842 3 6 0 1.031271 2.201469 -0.605999 4 6 0 0.313393 3.414029 -0.639910 5 6 0 -1.077464 3.414416 -0.641646 6 6 0 -1.796136 2.202289 -0.609786 7 6 0 -1.661481 -0.397598 -0.549485 8 6 0 0.893647 -0.399772 -0.543898 9 1 0 2.119966 2.210670 -0.610503 10 1 0 0.861305 4.355908 -0.668311 11 1 0 -1.624813 4.356570 -0.671364 12 1 0 -2.884769 2.212234 -0.617309 13 1 0 -2.402162 -0.484175 0.323799 14 1 0 1.630832 -0.483518 0.330704 15 16 0 -0.386539 -1.594966 -0.413440 16 8 0 0.723616 -2.637576 -0.294979 17 8 0 -1.449613 -2.655804 -0.155581 18 1 0 -2.312454 -0.503069 -1.471040 19 1 0 1.546790 -0.510171 -1.463470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423565 0.000000 3 C 2.434996 1.380200 0.000000 4 C 2.783030 2.401315 1.409540 0.000000 5 C 2.401171 2.783277 2.432957 1.390859 0.000000 6 C 1.380257 2.435336 2.827410 2.432968 1.409523 7 C 1.521756 2.440312 3.742894 4.293810 3.857592 8 C 2.439907 1.522407 2.605619 3.858885 4.294516 9 H 3.430058 2.154396 1.088743 2.170863 3.416656 10 H 3.873048 3.385660 2.162032 1.090023 2.155446 11 H 3.385532 3.873284 3.421040 2.155461 1.090012 12 H 2.154623 3.430403 3.916071 3.416586 2.170756 13 H 2.179401 3.239424 4.457092 4.847574 4.229175 14 H 3.236860 2.176894 2.906208 4.227129 4.845021 15 S 2.708114 2.709514 4.057115 5.062730 5.061953 16 O 4.088623 3.682666 4.858780 6.075293 6.323818 17 O 3.710306 4.098581 5.472729 6.339215 6.101011 18 H 2.145564 3.178106 4.386720 4.788476 4.190439 19 H 3.178692 2.147835 2.890330 4.195101 4.792128 6 7 8 9 10 6 C 0.000000 7 C 2.604070 0.000000 8 C 3.742994 2.555135 0.000000 9 H 3.916112 4.594141 2.884910 0.000000 10 H 3.421037 5.382787 4.757417 2.487894 0.000000 11 H 2.161959 4.755871 5.383463 4.316475 2.486120 12 H 1.088704 2.883098 4.593952 5.004740 4.316365 13 H 2.907910 1.148359 3.409161 5.346471 5.921225 14 H 4.454458 3.409024 1.146902 2.895475 5.001025 15 S 4.055203 1.754331 1.756242 4.561170 6.085637 16 O 5.465579 3.281915 2.258016 5.055180 7.004795 17 O 4.891570 2.302074 3.275872 6.052390 7.400496 18 H 2.885707 1.133204 3.339063 5.267945 5.858906 19 H 4.388778 3.337820 1.133312 2.908447 4.978042 11 12 13 14 15 11 H 0.000000 12 H 2.487687 0.000000 13 H 5.002743 2.896414 0.000000 14 H 5.918599 5.343824 4.033000 0.000000 15 S 6.084458 4.558233 2.416633 2.420507 0.000000 16 O 7.387480 6.053511 3.845843 2.419604 1.527584 17 O 7.033500 5.096142 2.419324 3.800585 1.523809 18 H 4.972767 2.903321 1.797178 4.335455 2.453549 19 H 5.862735 5.269363 4.334654 1.796339 2.452978 16 17 18 19 16 O 0.000000 17 O 2.177772 0.000000 18 H 3.893194 2.666308 0.000000 19 H 2.562974 3.910594 3.859257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813462 -0.712799 0.031385 2 6 0 0.810206 0.710665 0.014692 3 6 0 1.996742 1.414633 -0.024197 4 6 0 3.210406 0.698592 -0.057464 5 6 0 3.213433 -0.692173 -0.041660 6 6 0 2.002946 -1.412584 0.008186 7 6 0 -0.595986 -1.281667 0.106132 8 6 0 -0.603156 1.273267 0.074794 9 1 0 2.004218 2.503328 -0.031300 10 1 0 4.151253 1.247894 -0.092452 11 1 0 4.156632 -1.238061 -0.064250 12 1 0 2.015318 -2.501070 0.026116 13 1 0 -0.734610 -2.031343 -0.752645 14 1 0 -0.741728 2.001368 -0.800449 15 16 0 -1.801766 -0.009617 0.030884 16 8 0 -2.851700 1.098019 -0.034637 17 8 0 -2.874482 -1.076542 -0.150623 18 1 0 -0.643551 -1.923306 1.038970 19 1 0 -0.658139 1.935647 0.992741 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7443113 0.6459260 0.5272330 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 337.5597223811 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 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) = 0.322967947235E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0009 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 0.005568458 -0.025863267 -0.000096241 2 6 -0.005240385 -0.025997071 -0.000148010 3 6 0.003138961 0.003297885 0.000643140 4 6 0.001279575 -0.000156702 -0.000123990 5 6 -0.001284864 -0.000148104 -0.000124544 6 6 -0.003260518 0.003201057 0.000601972 7 6 -0.018694058 0.051974165 -0.003800523 8 6 0.016406290 0.058836596 0.001021538 9 1 -0.000091637 0.000193118 0.000024636 10 1 -0.000111745 -0.000190745 0.000047931 11 1 0.000113184 -0.000199482 0.000053605 12 1 0.000105067 0.000217091 0.000040595 13 1 0.009099061 -0.002615593 -0.014383928 14 1 -0.008623430 -0.002771308 -0.014402681 15 16 0.006868105 -0.112509009 0.025238815 16 8 -0.005779817 0.029090676 -0.011325645 17 8 0.000832286 0.034890403 -0.006463751 18 1 0.005577052 -0.005441759 0.011587631 19 1 -0.005901583 -0.005807949 0.011609450 ------------------------------------------------------------------- Cartesian Forces: Max 0.112509009 RMS 0.020875968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025964261 RMS 0.007153917 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.13D-05 DEPred=-1.69D-03 R= 3.04D-02 Trust test= 3.04D-02 RLast= 9.15D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -7.63445 0.00000 0.01631 0.01669 0.01962 Eigenvalues --- 0.02085 0.02128 0.02134 0.02188 0.02223 Eigenvalues --- 0.02240 0.04271 0.05550 0.05702 0.06582 Eigenvalues --- 0.07895 0.08078 0.09324 0.10522 0.10858 Eigenvalues --- 0.11215 0.14033 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.22000 0.22614 0.24054 0.24638 Eigenvalues --- 0.26152 0.33634 0.33654 0.33777 0.33804 Eigenvalues --- 0.35043 0.35095 0.35850 0.37230 0.37230 Eigenvalues --- 0.37251 0.37795 0.39766 0.41962 0.43643 Eigenvalues --- 0.45074 0.47278 0.47673 0.49079 0.63609 Eigenvalues --- 1.10891 RFO step: Lambda=-7.63461538D+00 EMin=-7.63444892D+00 I= 1 Eig= -7.63D+00 Dot1= -2.14D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.14D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.60D-03. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 166 Max:0.817936E-01 RMS:0.181144E-01 Conv:0.663284E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-1.43D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 30 Max:0.210962 RMS: 56.3378 Conv:0.331662E-03 Iteration 1 RMS(Cart)= 0.00056673 RMS(Int)= 0.02859798 SLEqS3 Cycle: 571 Max:0.210870 RMS:0.489648E-01 Conv:0.258448E-06 SLEqS3 Cycle: 571 Max:0.239564 RMS:0.412707E-01 Conv:0.258448E-06 Iteration 2 RMS(Cart)= 0.00000539 RMS(Int)= 0.51891879 SLEqS3 Cycle: 38 Max:0.767891E-02 RMS: 1247.62 Conv:0.734313E-02 Iteration 3 RMS(Cart)= 0.01368748 RMS(Int)= 0.51461270 Iteration 4 RMS(Cart)= 0.00625442 RMS(Int)= 0.51068166 Iteration 5 RMS(Cart)= 0.00163498 RMS(Int)= 0.50617730 Iteration 6 RMS(Cart)= 0.01260256 RMS(Int)= 0.47816949 Iteration 7 RMS(Cart)= 0.00328675 RMS(Int)= 0.44550699 Iteration 8 RMS(Cart)= 0.00247347 RMS(Int)= 0.41622539 Iteration 9 RMS(Cart)= 0.00185829 RMS(Int)= 0.39974866 Iteration 10 RMS(Cart)= 0.00066247 RMS(Int)= 0.39523849 Iteration 11 RMS(Cart)= 0.00047701 RMS(Int)= 0.39209871 Iteration 12 RMS(Cart)= 0.00042592 RMS(Int)= 0.38930922 Iteration 13 RMS(Cart)= 0.00040311 RMS(Int)= 0.38666237 Iteration 14 RMS(Cart)= 0.00039068 RMS(Int)= 0.38407895 Iteration 15 RMS(Cart)= 0.00038325 RMS(Int)= 0.38151557 Iteration 16 RMS(Cart)= 0.00037870 RMS(Int)= 0.37893936 Iteration 17 RMS(Cart)= 0.00037606 RMS(Int)= 0.37631578 Iteration 18 RMS(Cart)= 0.00037492 RMS(Int)= 0.37359517 Iteration 19 RMS(Cart)= 0.00037521 RMS(Int)= 0.37068262 Iteration 20 RMS(Cart)= 0.00036869 RMS(Int)= 0.36736564 Iteration 21 RMS(Cart)= 0.00036525 RMS(Int)= 0.36256642 Iteration 22 RMS(Cart)= 0.00037234 RMS(Int)= 0.15309816 New curvilinear step failed, DQL= 5.44D+00 SP=-2.98D-01. ITry= 2 IFail=1 DXMaxC= 4.57D-03 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 30 Max:0.105481 RMS: 28.1689 Conv:0.165831E-03 Iteration 1 RMS(Cart)= 0.00028337 RMS(Int)= 0.01429899 SLEqS3 Cycle: 571 Max:0.105454 RMS:0.244872E-01 Conv:0.125498E-06 SLEqS3 Cycle: 571 Max:0.119779 RMS:0.206360E-01 Conv:0.125498E-06 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.51867078 ITry= 3 IFail=0 DXMaxC= 1.49D-03 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69015 -0.00353 0.00000 -0.06170 -0.00019 2.68995 R2 2.60831 0.00460 0.00000 -0.00023 -0.00017 2.60814 R3 2.87570 -0.02173 0.00000 -0.02222 -0.00009 2.87561 R4 2.60820 0.00460 0.00000 -0.00036 -0.00018 2.60802 R5 2.87693 -0.02209 0.00000 -0.02490 -0.00052 2.87641 R6 2.66364 -0.00066 0.00000 0.00038 0.00002 2.66366 R7 2.05743 -0.00009 0.00000 -0.00010 -0.00002 2.05741 R8 2.62834 0.00045 0.00000 -0.00020 -0.00005 2.62829 R9 2.05985 -0.00022 0.00000 -0.00015 -0.00005 2.05979 R10 2.66361 -0.00066 0.00000 0.00052 0.00017 2.66378 R11 2.05982 -0.00023 0.00000 -0.00016 -0.00005 2.05977 R12 2.05735 -0.00010 0.00000 -0.00011 -0.00007 2.05729 R13 2.17008 -0.01661 0.00000 0.00034 0.00009 2.17017 R14 3.31521 0.01929 0.00000 0.04813 0.00000 3.31520 R15 2.14145 -0.01212 0.00000 0.00025 0.00006 2.14150 R16 2.16733 -0.01632 0.00000 0.00031 0.00009 2.16742 R17 3.31882 0.02147 0.00000 0.05025 0.00112 3.31994 R18 2.14165 -0.01226 0.00000 0.00024 0.00008 2.14173 R19 2.88672 -0.02493 0.00000 -0.00843 0.00000 2.88672 R20 2.87958 -0.02596 0.00000 -0.01004 -0.00253 2.87705 A1 2.10451 -0.00042 0.00000 0.00862 -0.00006 2.10445 A2 1.95223 0.00599 0.00000 -0.02263 0.00019 1.95242 A3 2.22620 -0.00558 0.00000 0.01397 -0.00013 2.22608 A4 2.10409 -0.00042 0.00000 0.00956 0.00020 2.10429 A5 1.95108 0.00568 0.00000 -0.02536 0.00002 1.95110 A6 2.22778 -0.00527 0.00000 0.01559 -0.00022 2.22756 A7 2.07348 0.00054 0.00000 -0.00458 -0.00007 2.07342 A8 2.11310 -0.00007 0.00000 0.00229 0.00000 2.11310 A9 2.09660 -0.00047 0.00000 0.00230 0.00007 2.09667 A10 2.10548 -0.00012 0.00000 -0.00476 -0.00006 2.10542 A11 2.08055 0.00006 0.00000 0.00239 0.00002 2.08057 A12 2.09715 0.00006 0.00000 0.00236 0.00004 2.09719 A13 2.10552 -0.00011 0.00000 -0.00459 0.00001 2.10553 A14 2.09720 0.00006 0.00000 0.00229 -0.00003 2.09717 A15 2.08047 0.00005 0.00000 0.00230 0.00001 2.08048 A16 2.07323 0.00053 0.00000 -0.00427 -0.00002 2.07321 A17 2.11345 -0.00004 0.00000 0.00215 0.00000 2.11345 A18 2.09650 -0.00049 0.00000 0.00212 0.00002 2.09653 A19 1.89559 0.00437 0.00000 -0.03533 -0.00002 1.89557 A20 1.94274 -0.00178 0.00000 0.08341 0.00007 1.94281 A21 1.86604 0.00371 0.00000 -0.02276 -0.00005 1.86600 A22 1.93725 -0.00220 0.00000 -0.02602 -0.00001 1.93725 A23 1.81409 -0.00126 0.00000 0.01097 -0.00011 1.81398 A24 2.00096 -0.00225 0.00000 -0.01729 0.00009 2.00105 A25 1.89299 0.00335 0.00000 -0.01257 -0.00005 1.89294 A26 1.94193 -0.00207 0.00000 0.08506 0.00001 1.94194 A27 1.86816 0.00525 0.00000 -0.04615 0.00002 1.86818 A28 1.94142 -0.00163 0.00000 -0.03289 0.00005 1.94146 A29 1.81441 -0.00133 0.00000 0.01147 -0.00013 1.81429 A30 1.99772 -0.00296 0.00000 -0.01120 0.00008 1.99781 A31 1.63033 -0.00806 0.00000 -0.12264 -0.00030 1.63003 A32 3.14159 0.02230 0.00000 0.38689 0.00000 3.14159 A33 1.55207 0.00464 0.00000 0.12979 0.00031 1.55238 A34 1.51126 -0.01375 0.00000 -0.25582 0.00030 1.51156 A35 3.04037 0.00812 0.00000 -0.01236 -0.00002 3.04035 A36 1.58952 0.01751 0.00000 0.25451 -0.00031 1.58921 D1 -0.00065 0.00011 0.00000 -0.00293 0.00001 -0.00064 D2 -3.12083 0.00059 0.00000 0.00646 0.00003 -3.12079 D3 3.11915 -0.00078 0.00000 -0.00446 0.00002 3.11917 D4 -0.00102 -0.00030 0.00000 0.00493 0.00004 -0.00098 D5 -0.00757 -0.00023 0.00000 -0.00004 -0.00001 -0.00758 D6 3.13577 -0.00025 0.00000 -0.00012 -0.00001 3.13576 D7 -3.12366 0.00064 0.00000 0.00225 -0.00002 -3.12368 D8 0.01968 0.00062 0.00000 0.00217 -0.00002 0.01966 D9 2.21029 0.00087 0.00000 0.00869 0.00006 2.21035 D10 0.07240 0.00182 0.00000 0.01122 0.00004 0.07244 D11 -2.12514 0.00322 0.00000 -0.00593 -0.00009 -2.12524 D12 -0.95496 0.00000 0.00000 0.00690 0.00007 -0.95489 D13 -3.09285 0.00095 0.00000 0.00943 0.00004 -3.09280 D14 0.99279 0.00235 0.00000 -0.00772 -0.00009 0.99271 D15 0.00843 0.00007 0.00000 0.00413 0.00000 0.00843 D16 -3.13525 0.00007 0.00000 0.00408 -0.00002 -3.13526 D17 3.12490 -0.00033 0.00000 -0.00744 -0.00002 3.12488 D18 -0.01877 -0.00032 0.00000 -0.00749 -0.00004 -0.01881 D19 -2.21149 -0.00017 0.00000 -0.02425 -0.00011 -2.21160 D20 -0.07067 -0.00129 0.00000 -0.01900 -0.00007 -0.07075 D21 2.12375 -0.00271 0.00000 -0.00947 0.00005 2.12380 D22 0.95340 0.00025 0.00000 -0.01388 -0.00009 0.95331 D23 3.09422 -0.00087 0.00000 -0.00863 -0.00006 3.09416 D24 -0.99455 -0.00228 0.00000 0.00090 0.00007 -0.99448 D25 -0.00801 -0.00013 0.00000 -0.00241 -0.00001 -0.00802 D26 3.13719 -0.00006 0.00000 -0.00111 -0.00002 3.13717 D27 3.13564 -0.00013 0.00000 -0.00236 0.00000 3.13565 D28 -0.00234 -0.00006 0.00000 -0.00105 -0.00001 -0.00235 D29 -0.00021 0.00001 0.00000 -0.00044 0.00002 -0.00020 D30 -3.13800 0.00009 0.00000 0.00095 0.00001 -3.13799 D31 3.13774 -0.00006 0.00000 -0.00176 0.00003 3.13777 D32 -0.00005 0.00002 0.00000 -0.00037 0.00002 -0.00003 D33 0.00800 0.00017 0.00000 0.00163 0.00000 0.00800 D34 -3.13533 0.00019 0.00000 0.00172 0.00000 -3.13533 D35 -3.13736 0.00009 0.00000 0.00025 0.00000 -3.13736 D36 0.00250 0.00011 0.00000 0.00034 0.00000 0.00250 D37 -0.09721 -0.00155 0.00000 -0.01368 -0.00004 -0.09725 D38 2.83426 0.00032 0.00000 -0.00892 -3.14153 -0.30726 D39 2.95168 0.00585 0.00000 -0.02358 -0.00006 2.95162 D40 -2.21090 -0.00438 0.00000 -0.00785 -0.00006 -2.21096 D41 0.72057 -0.00251 0.00000 -0.00309 -3.14154 -2.42097 D42 0.83799 0.00302 0.00000 -0.01775 -0.00007 0.83791 D43 2.02351 0.00032 0.00000 0.00822 0.00002 2.02353 D44 -1.32820 0.00219 0.00000 0.01298 -3.14146 1.81352 D45 -1.21079 0.00772 0.00000 -0.00168 0.00001 -1.21078 D46 0.09662 0.00139 0.00000 0.01653 0.00007 0.09669 D47 -3.04497 -0.00327 0.00000 -0.06433 0.00007 -3.04490 D48 -1.88702 0.00245 0.00000 -0.01249 0.00000 -1.88702 D49 2.20930 0.00311 0.00000 0.03638 0.00005 2.20935 D50 -0.93229 -0.00155 0.00000 -0.04447 0.00005 -0.93225 D51 0.22566 0.00417 0.00000 0.00737 -0.00003 0.22563 D52 -2.02389 -0.00177 0.00000 0.02011 -0.00003 -2.02392 D53 1.11770 -0.00643 0.00000 -0.06075 -0.00003 1.11767 D54 2.27565 -0.00071 0.00000 -0.00891 -0.00010 2.27555 Item Value Threshold Converged? Maximum Force 0.025964 0.000450 NO RMS Force 0.007154 0.000300 NO Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.848558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094428 1.014351 -0.567157 2 6 0 0.329033 1.013962 -0.564853 3 6 0 1.031273 2.201334 -0.605986 4 6 0 0.313438 3.413933 -0.639886 5 6 0 -1.077394 3.414289 -0.641645 6 6 0 -1.796101 2.202082 -0.609800 7 6 0 -1.661573 -0.397607 -0.549491 8 6 0 0.893626 -0.399433 -0.543958 9 1 0 2.119959 2.210416 -0.610465 10 1 0 0.861353 4.355780 -0.668248 11 1 0 -1.624724 4.356421 -0.671362 12 1 0 -2.884699 2.211992 -0.617337 13 1 0 -2.402340 -0.484071 0.323794 14 1 0 1.630926 -0.483041 0.330624 15 16 0 -0.386838 -1.595186 -0.413375 16 8 0 0.723140 -2.637979 -0.294852 17 8 0 -1.448823 -2.655227 -0.155648 18 1 0 -2.312638 -0.502941 -1.471031 19 1 0 1.546856 -0.509738 -1.463531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423463 0.000000 3 C 2.434962 1.380104 0.000000 4 C 2.783050 2.401195 1.409551 0.000000 5 C 2.401154 2.783075 2.432901 1.390833 0.000000 6 C 1.380169 2.435127 2.827377 2.433032 1.409610 7 C 1.521707 2.440343 3.742874 4.293795 3.857501 8 C 2.439607 1.522132 2.605145 3.858443 4.294058 9 H 3.429975 2.154298 1.088733 2.170907 3.416628 10 H 3.873041 3.385529 2.162033 1.089996 2.155424 11 H 3.385485 3.873054 3.420964 2.155399 1.089984 12 H 2.154514 3.430175 3.916003 3.416614 2.170821 13 H 2.179379 3.239474 4.457083 4.847531 4.229038 14 H 3.236626 2.176654 2.905631 4.226591 4.844532 15 S 2.708139 2.709810 4.057303 5.062901 5.061997 16 O 4.088670 3.683055 4.859084 6.075569 6.323934 17 O 3.709546 4.097702 5.471733 6.338355 6.100260 18 H 2.145507 3.178141 4.386702 4.788422 4.190275 19 H 3.178476 2.147644 2.889830 4.194628 4.791677 6 7 8 9 10 6 C 0.000000 7 C 2.603866 0.000000 8 C 3.742572 2.555206 0.000000 9 H 3.916069 4.594070 2.884376 0.000000 10 H 3.421096 5.382745 4.756946 2.487974 0.000000 11 H 2.162022 4.755733 5.382979 4.316445 2.486079 12 H 1.088669 2.882819 4.593546 5.004663 4.316402 13 H 2.907669 1.148406 3.409333 5.346427 5.921148 14 H 4.454077 3.409172 1.146950 2.894738 5.000418 15 S 4.055101 1.754329 1.756835 4.561303 6.085798 16 O 5.465524 3.281915 2.258807 5.055457 7.005083 17 O 4.890838 2.301569 3.275127 6.051242 7.399587 18 H 2.885425 1.133234 3.339208 5.267902 5.858827 19 H 4.388414 3.337972 1.133354 2.907817 4.977514 11 12 13 14 15 11 H 0.000000 12 H 2.487778 0.000000 13 H 5.002538 2.896057 0.000000 14 H 5.918076 5.343473 4.033272 0.000000 15 S 6.084451 4.558016 2.416659 2.421111 0.000000 16 O 7.387548 6.053323 3.845864 2.420548 1.527585 17 O 7.032788 5.095558 2.419293 3.799961 1.522472 18 H 4.972535 2.902914 1.797165 4.335673 2.453638 19 H 5.862248 5.269016 4.334897 1.796322 2.453609 16 17 18 19 16 O 0.000000 17 O 2.176488 0.000000 18 H 3.893294 2.666223 0.000000 19 H 2.563928 3.909958 3.859507 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813392 -0.712751 0.031391 2 6 0 0.810275 0.710611 0.014724 3 6 0 1.996657 1.414651 -0.024171 4 6 0 3.210354 0.698646 -0.057477 5 6 0 3.213345 -0.692094 -0.041681 6 6 0 2.002774 -1.412534 0.008176 7 6 0 -0.595959 -1.281731 0.106122 8 6 0 -0.602763 1.273275 0.074877 9 1 0 2.004018 2.503336 -0.031266 10 1 0 4.151170 1.247946 -0.092494 11 1 0 4.156519 -1.237967 -0.064290 12 1 0 2.015106 -2.500986 0.026096 13 1 0 -0.734479 -2.031472 -0.752679 14 1 0 -0.741198 2.001513 -0.800338 15 16 0 -1.801946 -0.009881 0.030856 16 8 0 -2.852060 1.097585 -0.034682 17 8 0 -2.873867 -1.075704 -0.150598 18 1 0 -0.643386 -1.923485 1.038924 19 1 0 -0.657642 1.935721 0.992833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7449572 0.6459569 0.5272774 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 337.5729550109 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000001 -0.000005 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) = 0.322048757128E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0009 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 0.005488620 -0.025874860 -0.000092797 2 6 -0.005206971 -0.026028239 -0.000149191 3 6 0.003170740 0.003395193 0.000641736 4 6 0.001276925 -0.000156850 -0.000123637 5 6 -0.001320200 -0.000188359 -0.000123258 6 6 -0.003265924 0.003327881 0.000598414 7 6 -0.018761036 0.052002985 -0.003804052 8 6 0.016377110 0.058494161 0.001050468 9 1 -0.000085398 0.000201317 0.000023635 10 1 -0.000106218 -0.000180098 0.000046949 11 1 0.000101762 -0.000193927 0.000053357 12 1 0.000089239 0.000228406 0.000040172 13 1 0.009118119 -0.002609167 -0.014397185 14 1 -0.008665709 -0.002803951 -0.014424183 15 16 0.007613714 -0.111839383 0.025098274 16 8 -0.005471184 0.029182154 -0.011354646 17 8 -0.000008059 0.034319717 -0.006311166 18 1 0.005593536 -0.005443829 0.011594523 19 1 -0.005939065 -0.005833152 0.011632587 ------------------------------------------------------------------- Cartesian Forces: Max 0.111839383 RMS 0.020785425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024958288 RMS 0.007125044 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.088 exceeds DXMaxT= 0.714 but not scaled. Quartic linear search produced a step of 2.00000. SLEqS3 Cycle: 79 Max:0.314234E-03 RMS: 38.6922 Conv:0.227725E-03 Iteration 1 RMS(Cart)= 0.00058996 RMS(Int)= 0.00004658 Iteration 2 RMS(Cart)= 0.00009501 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00000030 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68995 -0.00342 -0.00039 0.00000 -0.00039 2.68957 R2 2.60814 0.00470 -0.00033 0.00000 -0.00033 2.60781 R3 2.87561 -0.02171 -0.00019 0.00000 -0.00019 2.87542 R4 2.60802 0.00472 -0.00036 0.00000 -0.00036 2.60766 R5 2.87641 -0.02193 -0.00104 0.00000 -0.00104 2.87537 R6 2.66366 -0.00063 0.00004 0.00000 0.00004 2.66371 R7 2.05741 -0.00008 -0.00004 0.00000 -0.00004 2.05737 R8 2.62829 0.00047 -0.00010 0.00000 -0.00010 2.62819 R9 2.05979 -0.00021 -0.00010 0.00000 -0.00010 2.05969 R10 2.66378 -0.00071 0.00033 0.00000 0.00033 2.66411 R11 2.05977 -0.00022 -0.00011 0.00000 -0.00011 2.05967 R12 2.05729 -0.00009 -0.00013 0.00000 -0.00013 2.05716 R13 2.17017 -0.01663 0.00018 0.00000 0.00018 2.17035 R14 3.31520 0.01937 -0.00001 0.00000 -0.00001 3.31520 R15 2.14150 -0.01214 0.00011 0.00000 0.00011 2.14161 R16 2.16742 -0.01637 0.00018 0.00000 0.00018 2.16761 R17 3.31994 0.02118 0.00224 0.00000 0.00224 3.32218 R18 2.14173 -0.01229 0.00016 0.00000 0.00016 2.14188 R19 2.88672 -0.02478 0.00001 0.00000 0.00001 2.88672 R20 2.87705 -0.02496 -0.00506 0.00000 -0.00506 2.87200 A1 2.10445 -0.00041 -0.00012 0.00000 -0.00012 2.10432 A2 1.95242 0.00593 0.00038 0.00000 0.00038 1.95280 A3 2.22608 -0.00554 -0.00026 0.00000 -0.00026 2.22582 A4 2.10429 -0.00049 0.00040 0.00000 0.00040 2.10469 A5 1.95110 0.00569 0.00004 0.00000 0.00004 1.95113 A6 2.22756 -0.00521 -0.00044 0.00000 -0.00044 2.22713 A7 2.07342 0.00054 -0.00013 0.00000 -0.00013 2.07328 A8 2.11310 -0.00006 -0.00001 0.00000 -0.00001 2.11309 A9 2.09667 -0.00048 0.00014 0.00000 0.00014 2.09681 A10 2.10542 -0.00009 -0.00012 0.00000 -0.00012 2.10530 A11 2.08057 0.00005 0.00004 0.00000 0.00004 2.08061 A12 2.09719 0.00004 0.00008 0.00000 0.00008 2.09727 A13 2.10553 -0.00010 0.00003 0.00000 0.00003 2.10556 A14 2.09717 0.00006 -0.00005 0.00000 -0.00005 2.09712 A15 2.08048 0.00004 0.00002 0.00000 0.00002 2.08050 A16 2.07321 0.00054 -0.00005 0.00000 -0.00005 2.07316 A17 2.11345 -0.00004 0.00000 0.00000 0.00000 2.11345 A18 2.09653 -0.00050 0.00005 0.00000 0.00005 2.09657 A19 1.89557 0.00437 -0.00004 0.00000 -0.00004 1.89553 A20 1.94281 -0.00180 0.00014 0.00000 0.00014 1.94296 A21 1.86600 0.00372 -0.00009 0.00000 -0.00009 1.86590 A22 1.93725 -0.00219 -0.00002 0.00000 -0.00002 1.93723 A23 1.81398 -0.00125 -0.00021 0.00000 -0.00021 1.81377 A24 2.00105 -0.00225 0.00019 0.00000 0.00019 2.00124 A25 1.89294 0.00338 -0.00010 0.00000 -0.00010 1.89284 A26 1.94194 -0.00208 0.00002 0.00000 0.00002 1.94196 A27 1.86818 0.00526 0.00004 0.00000 0.00004 1.86823 A28 1.94146 -0.00166 0.00009 0.00000 0.00009 1.94155 A29 1.81429 -0.00132 -0.00025 0.00000 -0.00025 1.81404 A30 1.99781 -0.00297 0.00017 0.00000 0.00017 1.99797 A31 1.63003 -0.00798 -0.00060 0.00000 -0.00060 1.62944 A32 3.14159 -0.02251 0.00000 0.00000 0.00000 3.14159 A33 1.55238 0.00455 0.00062 0.00000 0.00062 1.55300 A34 1.51156 -0.01403 0.00059 0.00000 0.00059 1.51215 A35 3.04035 0.00814 -0.00004 0.00000 -0.00004 3.04031 A36 1.58921 0.01780 -0.00062 0.00000 -0.00062 1.58859 D1 -0.00064 0.00011 0.00003 0.00000 0.00003 -0.00061 D2 -3.12079 0.00059 0.00007 0.00000 0.00007 -3.12072 D3 3.11917 -0.00078 0.00004 0.00000 0.00004 3.11921 D4 -0.00098 -0.00030 0.00008 0.00000 0.00008 -0.00090 D5 -0.00758 -0.00023 -0.00003 0.00000 -0.00003 -0.00761 D6 3.13576 -0.00025 -0.00002 0.00000 -0.00002 3.13574 D7 -3.12368 0.00064 -0.00005 0.00000 -0.00005 -3.12373 D8 0.01966 0.00063 -0.00004 0.00000 -0.00004 0.01962 D9 2.21035 0.00087 0.00012 0.00000 0.00012 2.21047 D10 0.07244 0.00182 0.00008 0.00000 0.00008 0.07251 D11 -2.12524 0.00323 -0.00019 0.00000 -0.00019 -2.12542 D12 -0.95489 -0.00001 0.00013 0.00000 0.00013 -0.95476 D13 -3.09280 0.00095 0.00009 0.00000 0.00009 -3.09271 D14 0.99271 0.00236 -0.00017 0.00000 -0.00017 0.99253 D15 0.00843 0.00007 0.00000 0.00000 0.00000 0.00843 D16 -3.13526 0.00008 -0.00003 0.00000 -0.00003 -3.13530 D17 3.12488 -0.00033 -0.00004 0.00000 -0.00004 3.12484 D18 -0.01881 -0.00032 -0.00007 0.00000 -0.00007 -0.01888 D19 -2.21160 -0.00016 -0.00021 0.00000 -0.00021 -2.21181 D20 -0.07075 -0.00130 -0.00015 0.00000 -0.00015 -0.07090 D21 2.12380 -0.00273 0.00010 0.00000 0.00010 2.12391 D22 0.95331 0.00027 -0.00018 0.00000 -0.00018 0.95313 D23 3.09416 -0.00087 -0.00012 0.00000 -0.00012 3.09404 D24 -0.99448 -0.00230 0.00013 0.00000 0.00013 -0.99435 D25 -0.00802 -0.00013 -0.00003 0.00000 -0.00003 -0.00805 D26 3.13717 -0.00006 -0.00005 0.00000 -0.00005 3.13712 D27 3.13565 -0.00014 0.00000 0.00000 0.00000 3.13565 D28 -0.00235 -0.00006 -0.00001 0.00000 -0.00001 -0.00236 D29 -0.00020 0.00001 0.00003 0.00000 0.00003 -0.00016 D30 -3.13799 0.00009 0.00002 0.00000 0.00002 -3.13797 D31 3.13777 -0.00007 0.00005 0.00000 0.00005 3.13782 D32 -0.00003 0.00002 0.00004 0.00000 0.00004 0.00000 D33 0.00800 0.00017 0.00000 0.00000 0.00000 0.00799 D34 -3.13533 0.00019 -0.00001 0.00000 -0.00001 -3.13534 D35 -3.13736 0.00009 0.00001 0.00000 0.00001 -3.13735 D36 0.00250 0.00011 0.00000 0.00000 0.00000 0.00251 D37 -0.09725 -0.00156 -0.00008 0.00000 -0.00008 -0.09733 D38 -0.30726 0.00032 -6.28305 0.00000 0.00013 -0.30713 D39 2.95162 0.00586 -0.00011 0.00000 -0.00011 2.95151 D40 -2.21096 -0.00439 -0.00012 0.00000 -0.00012 -2.21108 D41 -2.42097 -0.00251 -6.28309 0.00000 0.00010 -2.42087 D42 0.83791 0.00303 -0.00015 0.00000 -0.00015 0.83777 D43 2.02353 0.00031 0.00004 0.00000 0.00004 2.02358 D44 1.81352 0.00219 -6.28293 0.00000 0.00026 1.81378 D45 -1.21078 0.00773 0.00001 0.00000 0.00001 -1.21077 D46 0.09669 0.00140 0.00014 0.00000 0.00014 0.09683 D47 -3.04490 -0.00330 0.00014 0.00000 0.00014 -3.04476 D48 -1.88702 0.00245 -0.00001 0.00000 -0.00001 -1.88703 D49 2.20935 0.00313 0.00009 0.00000 0.00009 2.20944 D50 -0.93225 -0.00157 0.00009 0.00000 0.00009 -0.93216 D51 0.22563 0.00418 -0.00006 0.00000 -0.00006 0.22558 D52 -2.02392 -0.00176 -0.00005 0.00000 -0.00005 -2.02397 D53 1.11767 -0.00646 -0.00005 0.00000 -0.00005 1.11762 D54 2.27555 -0.00071 -0.00020 0.00000 -0.00020 2.27535 Item Value Threshold Converged? Maximum Force 0.024958 0.000450 NO RMS Force 0.007125 0.000300 NO Maximum Displacement 0.002985 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.660005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.094374 1.014130 -0.567182 2 6 0 0.328881 1.014006 -0.564875 3 6 0 1.031277 2.201064 -0.605961 4 6 0 0.313526 3.413740 -0.639836 5 6 0 -1.077253 3.414035 -0.641642 6 6 0 -1.796031 2.201665 -0.609829 7 6 0 -1.661757 -0.397626 -0.549502 8 6 0 0.893585 -0.398754 -0.544077 9 1 0 2.119943 2.209906 -0.610389 10 1 0 0.861448 4.355523 -0.668122 11 1 0 -1.624545 4.356125 -0.671356 12 1 0 -2.884561 2.211506 -0.617392 13 1 0 -2.402695 -0.483861 0.323785 14 1 0 1.631114 -0.482086 0.330465 15 16 0 -0.387437 -1.595626 -0.413244 16 8 0 0.722188 -2.638786 -0.294598 17 8 0 -1.447243 -2.654070 -0.155782 18 1 0 -2.313007 -0.502687 -1.471015 19 1 0 1.546987 -0.508870 -1.463652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423257 0.000000 3 C 2.434894 1.379912 0.000000 4 C 2.783090 2.400954 1.409573 0.000000 5 C 2.401121 2.782669 2.432790 1.390781 0.000000 6 C 1.379993 2.434709 2.827311 2.433158 1.409785 7 C 1.521608 2.440406 3.742835 4.293765 3.857317 8 C 2.439007 1.521582 2.604198 3.857557 4.293143 9 H 3.429808 2.154101 1.088711 2.170996 3.416572 10 H 3.873027 3.385266 2.162036 1.089942 2.155380 11 H 3.385389 3.872592 3.420812 2.155274 1.089929 12 H 2.154298 3.429719 3.915869 3.416670 2.170951 13 H 2.179335 3.239573 4.457064 4.847445 4.228763 14 H 3.236158 2.176174 2.904478 4.225516 4.843553 15 S 2.708188 2.710402 4.057678 5.063244 5.062086 16 O 4.088764 3.683833 4.859695 6.076122 6.324165 17 O 3.708026 4.095944 5.469740 6.336634 6.098758 18 H 2.145394 3.178210 4.386665 4.788313 4.189947 19 H 3.178047 2.147262 2.888830 4.193682 4.790775 6 7 8 9 10 6 C 0.000000 7 C 2.603457 0.000000 8 C 3.741729 2.555348 0.000000 9 H 3.915983 4.593930 2.883307 0.000000 10 H 3.421213 5.382663 4.756004 2.488135 0.000000 11 H 2.162149 4.755458 5.382012 4.316383 2.485996 12 H 1.088601 2.882261 4.592735 5.004509 4.316476 13 H 2.907186 1.148502 3.409676 5.346337 5.920993 14 H 4.453313 3.409468 1.147047 2.893265 4.999202 15 S 4.054899 1.754326 1.758021 4.561567 6.086120 16 O 5.465415 3.281915 2.260389 5.056012 7.005660 17 O 4.889374 2.300558 3.273637 6.048946 7.397766 18 H 2.884862 1.133292 3.339498 5.267816 5.858670 19 H 4.387686 3.338276 1.133436 2.906558 4.976460 11 12 13 14 15 11 H 0.000000 12 H 2.487959 0.000000 13 H 5.002128 2.895343 0.000000 14 H 5.917030 5.342770 4.033815 0.000000 15 S 6.084438 4.557582 2.416712 2.422318 0.000000 16 O 7.387684 6.052946 3.845905 2.422438 1.527588 17 O 7.031364 5.094388 2.419231 3.798715 1.519796 18 H 4.972070 2.902101 1.797138 4.336110 2.453817 19 H 5.861273 5.268323 4.335383 1.796288 2.454871 16 17 18 19 16 O 0.000000 17 O 2.173921 0.000000 18 H 3.893492 2.666052 0.000000 19 H 2.565837 3.908686 3.860007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813250 -0.712654 0.031405 2 6 0 0.810415 0.710503 0.014787 3 6 0 1.996488 1.414686 -0.024120 4 6 0 3.210251 0.698753 -0.057503 5 6 0 3.213167 -0.691935 -0.041722 6 6 0 2.002430 -1.412435 0.008157 7 6 0 -0.595905 -1.281859 0.106102 8 6 0 -0.601977 1.273293 0.075041 9 1 0 2.003619 2.503351 -0.031198 10 1 0 4.151005 1.248049 -0.092578 11 1 0 4.156292 -1.237781 -0.064369 12 1 0 2.014681 -2.500819 0.026056 13 1 0 -0.734216 -2.031729 -0.752747 14 1 0 -0.740137 2.001804 -0.800117 15 16 0 -1.802306 -0.010409 0.030798 16 8 0 -2.852782 1.096717 -0.034771 17 8 0 -2.872637 -1.074028 -0.150548 18 1 0 -0.643057 -1.923842 1.038832 19 1 0 -0.656650 1.935869 0.993018 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7462486 0.6460186 0.5273662 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 337.5994611984 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 0.000002 -0.000010 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) = 0.320311246490E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0009 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 0.005328813 -0.025898173 -0.000085899 2 6 -0.005140437 -0.026090016 -0.000151565 3 6 0.003234447 0.003590038 0.000638932 4 6 0.001271617 -0.000157127 -0.000122934 5 6 -0.001390819 -0.000268741 -0.000120694 6 6 -0.003276876 0.003581552 0.000591302 7 6 -0.018895233 0.052061248 -0.003811223 8 6 0.016320236 0.057809984 0.001108198 9 1 -0.000072913 0.000217722 0.000021632 10 1 -0.000095163 -0.000158801 0.000044985 11 1 0.000078920 -0.000182818 0.000052862 12 1 0.000057567 0.000251040 0.000039326 13 1 0.009156248 -0.002596322 -0.014423698 14 1 -0.008750042 -0.002869127 -0.014467071 15 16 0.009112551 -0.110490996 0.024814633 16 8 -0.004849901 0.029363546 -0.011412738 17 8 -0.001701692 0.033168421 -0.006003110 18 1 0.005626509 -0.005447980 0.011608310 19 1 -0.006013833 -0.005883450 0.011678751 ------------------------------------------------------------------- Cartesian Forces: Max 0.110490996 RMS 0.020608045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024461115 RMS 0.007072329 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01631 0.01669 0.01961 0.02085 Eigenvalues --- 0.02128 0.02134 0.02188 0.02223 0.02240 Eigenvalues --- 0.04270 0.05550 0.05702 0.06574 0.07928 Eigenvalues --- 0.08078 0.09350 0.10508 0.10864 0.11219 Eigenvalues --- 0.14072 0.15996 0.16000 0.16001 0.16007 Eigenvalues --- 0.22000 0.22608 0.24076 0.24628 0.26478 Eigenvalues --- 0.33591 0.33654 0.33784 0.33795 0.34275 Eigenvalues --- 0.35183 0.35598 0.36192 0.37230 0.37245 Eigenvalues --- 0.37289 0.38435 0.41991 0.43736 0.46269 Eigenvalues --- 0.46654 0.47674 0.49226 0.64872 0.98466 Eigenvalues --- 143.31828 RFO step: Lambda=-1.67282838D-02 EMin= 1.03521414D-10 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.57D+00 SP=-9.18D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.25D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-1.37D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-1.46D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.40D+00 SP=-1.53D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.60D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.41D+00 SP=-1.65D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.70D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.71D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.61D-01. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 7.14D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00650951 RMS(Int)= 0.02818266 XScale= 3.88786586 RedQX1 iteration 1 Try 2 RMS(Cart)= 0.00650843 RMS(Int)= 0.02553424 XScale= 1.92072476 RedQX1 iteration 1 Try 3 RMS(Cart)= 0.00650590 RMS(Int)= 0.02450005 XScale= 1.29820007 RedQX1 iteration 1 Try 4 RMS(Cart)= 0.00651026 RMS(Int)= 0.02311039 XScale= 1.03143610 RedQX1 iteration 1 Try 5 RMS(Cart)= 0.00658327 RMS(Int)= 0.04807290 XScale= 0.63331925 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00131665 RMS(Int)= 0.02099867 XScale= 1.04822498 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00130495 RMS(Int)= 0.02003622 XScale= 1.03359388 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00129823 RMS(Int)= 0.01959381 XScale= 1.00330774 RedQX1 iteration 2 Try 4 RMS(Cart)= 0.00129777 RMS(Int)= 0.01909843 XScale= 0.98001517 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00051911 RMS(Int)= 0.01936708 XScale= 0.99383499 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00010382 RMS(Int)= 0.01954572 XScale= 1.00140306 RedQX1 iteration 4 Try 2 RMS(Cart)= 0.00010379 RMS(Int)= 0.01949934 XScale= 0.99944469 RedQX1 iteration 4 Try 3 RMS(Cart)= 0.00010376 RMS(Int)= 0.01945436 XScale= 0.99744352 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00009546 RMS(Int)= 0.01945792 XScale= 0.99760346 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.01949097 XScale= 0.99907617 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00001909 RMS(Int)= 0.01948263 XScale= 0.99870667 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.01948270 XScale= 0.99870962 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000379 RMS(Int)= 0.01948931 XScale= 0.99900285 RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.01948766 XScale= 0.99892950 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.01948766 XScale= 0.99892961 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.01948898 XScale= 0.99898821 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.01948925 XScale= 0.99899992 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.01948930 XScale= 0.99900227 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68957 -0.00321 -0.00078 0.00205 0.00202 2.69159 R2 2.60781 0.00490 -0.00067 0.02210 0.01988 2.62769 R3 2.87542 -0.02167 -0.00037 -0.06615 -0.06112 2.81430 R4 2.60766 0.00495 -0.00073 0.02268 0.02043 2.62808 R5 2.87537 -0.02161 -0.00208 -0.05359 -0.05089 2.82448 R6 2.66371 -0.00058 0.00008 -0.00456 -0.00415 2.65956 R7 2.05737 -0.00007 -0.00008 -0.00113 -0.00106 2.05630 R8 2.62819 0.00052 -0.00020 0.00486 0.00438 2.63257 R9 2.05969 -0.00019 -0.00020 -0.00018 -0.00030 2.05939 R10 2.66411 -0.00082 0.00066 -0.00947 -0.00812 2.65598 R11 2.05967 -0.00020 -0.00021 -0.00019 -0.00037 2.05930 R12 2.05716 -0.00006 -0.00026 0.00039 0.00018 2.05733 R13 2.17035 -0.01668 0.00036 -0.05922 -0.05394 2.11641 R14 3.31520 0.01953 -0.00001 0.07830 0.07205 3.38724 R15 2.14161 -0.01217 0.00022 -0.04124 -0.03718 2.10443 R16 2.16761 -0.01645 0.00037 -0.05871 -0.05402 2.11359 R17 3.32218 0.02060 0.00448 0.06184 0.06096 3.38313 R18 2.14188 -0.01237 0.00031 -0.04264 -0.03764 2.10424 R19 2.88672 -0.02446 0.00001 -0.08174 -0.07577 2.81096 R20 2.87200 -0.02293 -0.01011 -0.00273 -0.00823 2.86377 A1 2.10432 -0.00038 -0.00025 0.00015 -0.00018 2.10414 A2 1.95280 0.00581 0.00076 0.02388 0.02331 1.97611 A3 2.22582 -0.00545 -0.00051 -0.02425 -0.02339 2.20243 A4 2.10469 -0.00062 0.00080 -0.01125 -0.00978 2.09492 A5 1.95113 0.00569 0.00007 0.02884 0.02719 1.97832 A6 2.22713 -0.00508 -0.00087 -0.01718 -0.01719 2.20994 A7 2.07328 0.00056 -0.00027 0.00620 0.00554 2.07882 A8 2.11309 -0.00006 -0.00002 0.00008 0.00006 2.11315 A9 2.09681 -0.00050 0.00028 -0.00627 -0.00560 2.09121 A10 2.10530 -0.00004 -0.00025 0.00230 0.00193 2.10723 A11 2.08061 0.00002 0.00009 -0.00054 -0.00046 2.08015 A12 2.09727 0.00002 0.00016 -0.00176 -0.00147 2.09580 A13 2.10556 -0.00007 0.00006 -0.00135 -0.00114 2.10442 A14 2.09712 0.00006 -0.00011 0.00187 0.00162 2.09873 A15 2.08050 0.00001 0.00005 -0.00052 -0.00048 2.08003 A16 2.07316 0.00055 -0.00009 0.00401 0.00366 2.07682 A17 2.11345 -0.00002 0.00000 0.00017 0.00013 2.11358 A18 2.09657 -0.00053 0.00010 -0.00418 -0.00379 2.09278 A19 1.89553 0.00437 -0.00008 0.05479 0.05166 1.94719 A20 1.94296 -0.00184 0.00028 -0.02440 -0.02332 1.91963 A21 1.86590 0.00374 -0.00019 0.05037 0.04604 1.91195 A22 1.93723 -0.00218 -0.00004 -0.01110 -0.01030 1.92692 A23 1.81377 -0.00125 -0.00042 -0.01259 -0.01421 1.79956 A24 2.00124 -0.00225 0.00037 -0.04899 -0.04506 1.95617 A25 1.89284 0.00344 -0.00020 0.04238 0.03934 1.93218 A26 1.94196 -0.00209 0.00004 -0.02632 -0.02527 1.91670 A27 1.86823 0.00529 0.00008 0.07026 0.06539 1.93361 A28 1.94155 -0.00172 0.00018 -0.01252 -0.01143 1.93012 A29 1.81404 -0.00129 -0.00050 -0.01164 -0.01351 1.80052 A30 1.99797 -0.00301 0.00033 -0.05382 -0.04957 1.94840 A31 1.62944 -0.00782 -0.00120 -0.00163 -0.00192 1.62752 A32 3.14159 -0.02292 -0.00001 -0.00092 -0.00161 3.13998 A33 1.55300 0.00438 0.00125 -0.04128 -0.03427 1.51873 A34 1.51215 -0.01460 0.00119 0.00073 0.00032 1.51247 A35 3.04031 0.00819 -0.00008 0.09547 0.08814 3.12846 A36 1.58859 0.01839 -0.00124 0.04220 0.03588 1.62447 D1 -0.00061 0.00011 0.00006 0.00310 0.00288 0.00227 D2 -3.12072 0.00059 0.00014 -0.01574 -0.01490 -3.13563 D3 3.11921 -0.00078 0.00008 -0.00753 -0.00739 3.11182 D4 -0.00090 -0.00030 0.00016 -0.02637 -0.02517 -0.02607 D5 -0.00761 -0.00023 -0.00005 0.00109 0.00095 -0.00666 D6 3.13574 -0.00025 -0.00004 -0.00074 -0.00077 3.13497 D7 -3.12373 0.00065 -0.00009 0.01281 0.01196 -3.11177 D8 0.01962 0.00063 -0.00009 0.01097 0.01024 0.02986 D9 2.21047 0.00086 0.00024 0.02626 0.02416 2.23463 D10 0.07251 0.00183 0.00015 0.01888 0.01770 0.09021 D11 -2.12542 0.00324 -0.00037 0.06126 0.05817 -2.06725 D12 -0.95476 -0.00001 0.00026 0.01516 0.01361 -0.94115 D13 -3.09271 0.00095 0.00018 0.00778 0.00715 -3.08556 D14 0.99253 0.00237 -0.00035 0.05016 0.04762 1.04016 D15 0.00843 0.00007 0.00000 -0.00720 -0.00662 0.00181 D16 -3.13530 0.00008 -0.00007 -0.00372 -0.00345 -3.13874 D17 3.12484 -0.00033 -0.00007 0.01550 0.01433 3.13917 D18 -0.01888 -0.00033 -0.00014 0.01898 0.01750 -0.00138 D19 -2.21181 -0.00014 -0.00042 0.02698 0.02558 -2.18622 D20 -0.07090 -0.00132 -0.00030 0.02295 0.02094 -0.04996 D21 2.12391 -0.00278 0.00021 -0.01292 -0.01349 2.11042 D22 0.95313 0.00030 -0.00036 0.00635 0.00623 0.95936 D23 3.09404 -0.00088 -0.00024 0.00233 0.00159 3.09562 D24 -0.99435 -0.00234 0.00027 -0.03354 -0.03284 -1.02719 D25 -0.00805 -0.00013 -0.00006 0.00725 0.00665 -0.00141 D26 3.13712 -0.00006 -0.00009 0.00650 0.00594 -3.14012 D27 3.13565 -0.00014 0.00001 0.00380 0.00351 3.13916 D28 -0.00236 -0.00006 -0.00003 0.00305 0.00281 0.00045 D29 -0.00016 0.00001 0.00007 -0.00323 -0.00292 -0.00308 D30 -3.13797 0.00009 0.00004 -0.00344 -0.00313 -3.14111 D31 3.13782 -0.00007 0.00010 -0.00247 -0.00220 3.13561 D32 0.00000 0.00002 0.00007 -0.00268 -0.00242 -0.00242 D33 0.00799 0.00017 -0.00001 -0.00098 -0.00091 0.00708 D34 -3.13534 0.00019 -0.00002 0.00084 0.00078 -3.13455 D35 -3.13735 0.00009 0.00002 -0.00077 -0.00069 -3.13804 D36 0.00251 0.00011 0.00001 0.00106 0.00100 0.00351 D37 -0.09733 -0.00159 -0.00017 -0.00359 -0.00358 -0.10092 D38 -0.30713 0.00031 0.00026 -0.02737 0.08929 -0.21784 D39 2.95151 0.00587 -0.00022 0.08183 0.07687 3.02838 D40 -2.21108 -0.00440 -0.00024 -0.04901 -0.04613 -2.25721 D41 -2.42087 -0.00250 0.00019 -0.07279 0.04674 -2.37414 D42 0.83777 0.00306 -0.00029 0.03641 0.03432 0.87209 D43 2.02358 0.00028 0.00008 0.00797 0.00695 2.03053 D44 1.81378 0.00218 0.00051 -0.01581 0.09982 1.91360 D45 -1.21077 0.00774 0.00003 0.09339 0.08740 -1.12336 D46 0.09683 0.00142 0.00028 -0.01138 -0.01015 0.08669 D47 -3.04476 -0.00337 0.00028 -0.01157 -0.01033 -3.05510 D48 -1.88703 0.00245 -0.00001 0.03486 0.04097 -1.84606 D49 2.20944 0.00318 0.00019 0.01591 0.01474 2.22417 D50 -0.93216 -0.00161 0.00018 0.01572 0.01455 -0.91761 D51 0.22558 0.00421 -0.00011 0.06216 0.06585 0.29143 D52 -2.02397 -0.00175 -0.00010 -0.04435 -0.04105 -2.06502 D53 1.11762 -0.00653 -0.00011 -0.04454 -0.04124 1.07638 D54 2.27535 -0.00071 -0.00040 0.00189 0.01006 2.28542 Item Value Threshold Converged? Maximum Force 0.024461 0.000450 NO RMS Force 0.007072 0.000300 NO Maximum Displacement 0.186154 0.001800 NO RMS Displacement 0.030138 0.001200 NO Predicted change in Energy=-9.377878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089412 0.999438 -0.551496 2 6 0 0.334825 0.997789 -0.567414 3 6 0 1.031673 2.200227 -0.618937 4 6 0 0.310694 3.408437 -0.652536 5 6 0 -1.082309 3.406977 -0.636358 6 6 0 -1.795459 2.196752 -0.589812 7 6 0 -1.678085 -0.368455 -0.535938 8 6 0 0.926092 -0.374408 -0.529248 9 1 0 2.119555 2.218702 -0.634468 10 1 0 0.855476 4.351357 -0.694318 11 1 0 -1.632598 4.347182 -0.663085 12 1 0 -2.884080 2.208053 -0.584208 13 1 0 -2.421069 -0.487470 0.293590 14 1 0 1.646783 -0.470977 0.320597 15 16 0 -0.377659 -1.593475 -0.390674 16 8 0 0.703161 -2.608388 -0.270598 17 8 0 -1.476382 -2.628256 -0.254290 18 1 0 -2.294800 -0.519103 -1.450877 19 1 0 1.563640 -0.555048 -1.424135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424327 0.000000 3 C 2.438328 1.390722 0.000000 4 C 2.788151 2.412271 1.407377 0.000000 5 C 2.409044 2.795927 2.434229 1.393098 0.000000 6 C 1.390514 2.444611 2.827284 2.430637 1.405487 7 C 1.489265 2.432986 3.734676 4.270100 3.823469 8 C 2.439305 1.494650 2.578360 3.834558 4.282992 9 H 3.433797 2.163420 1.088149 2.165126 3.415250 10 H 3.877931 3.396116 2.159650 1.089785 2.156439 11 H 3.393360 3.885658 3.421945 2.158180 1.089733 12 H 2.163944 3.438949 3.915915 3.413528 2.164836 13 H 2.167573 3.246887 4.469658 4.851369 4.221823 14 H 3.226365 2.160340 2.897657 4.216868 4.837585 15 S 2.693632 2.693236 4.053455 5.055841 5.055829 16 O 4.038395 3.637071 4.832395 6.041697 6.285404 17 O 3.660361 4.065307 5.453215 6.308241 6.060140 18 H 2.137244 3.161708 4.376335 4.780327 4.188994 19 H 3.196344 2.157605 2.919396 4.227819 4.829003 6 7 8 9 10 6 C 0.000000 7 C 2.568456 0.000000 8 C 3.744512 2.604193 0.000000 9 H 3.915330 4.596212 2.856510 0.000000 10 H 3.417704 5.359165 4.729175 2.479857 0.000000 11 H 2.157833 4.717570 5.371985 4.313919 2.488274 12 H 1.088695 2.845198 4.603210 5.003899 4.311631 13 H 2.894276 1.119958 3.448671 5.366742 5.926716 14 H 4.449118 3.434955 1.118462 2.893102 4.991105 15 S 4.051621 1.792452 1.790277 4.563793 6.078968 16 O 5.425345 3.279945 2.259926 5.043747 6.974296 17 O 4.847173 2.286200 3.305648 6.047173 7.371986 18 H 2.892515 1.113618 3.353280 5.258197 5.849616 19 H 4.421769 3.366377 1.113517 2.937057 5.010682 11 12 13 14 15 11 H 0.000000 12 H 2.479577 0.000000 13 H 4.991069 2.872412 0.000000 14 H 5.910721 5.340842 4.067975 0.000000 15 S 6.077868 4.557545 2.422186 2.421626 0.000000 16 O 7.347774 6.013714 3.818038 2.410075 1.487494 17 O 6.989152 5.047806 2.403242 3.839076 1.515442 18 H 4.973917 2.921600 1.749317 4.321634 2.440028 19 H 5.901440 5.303058 4.339706 1.748734 2.432080 16 17 18 19 16 O 0.000000 17 O 2.179694 0.000000 18 H 3.840045 2.559327 0.000000 19 H 2.507445 3.861147 3.858700 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.791114 -0.708489 0.015661 2 6 0 0.790672 0.715815 0.023723 3 6 0 1.994177 1.412322 0.000043 4 6 0 3.202124 0.690922 -0.033981 5 6 0 3.199453 -0.702149 -0.042292 6 6 0 1.988466 -1.414926 -0.013093 7 6 0 -0.575406 -1.296538 0.084441 8 6 0 -0.581269 1.307565 0.063624 9 1 0 2.013740 2.500264 0.008399 10 1 0 4.145963 1.235444 -0.051164 11 1 0 4.139489 -1.252763 -0.068249 12 1 0 1.999216 -2.503567 -0.013299 13 1 0 -0.743491 -2.044048 -0.732432 14 1 0 -0.727883 2.023582 -0.783004 15 16 0 -1.806642 0.003690 0.004770 16 8 0 -2.826689 1.084347 -0.060983 17 8 0 -2.847886 -1.095241 -0.063957 18 1 0 -0.671698 -1.908094 1.010116 19 1 0 -0.708458 1.950156 0.964080 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7248037 0.6532345 0.5307173 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 338.2205324049 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000575 0.000225 0.000434 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.210688447598E-01 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 1.0006 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 0.006037815 -0.003907069 -0.001588911 2 6 -0.004949485 -0.004396548 0.000095314 3 6 -0.001555186 0.000043029 0.000327083 4 6 0.001725530 -0.001308297 -0.000015191 5 6 -0.000816702 -0.000473709 -0.000013443 6 6 0.001162258 -0.000476517 0.000719481 7 6 0.000004645 0.028315535 -0.000863762 8 6 -0.000822479 0.035300814 -0.001169414 9 1 -0.000124737 -0.000649565 0.000046753 10 1 -0.000175898 -0.000050599 0.000094175 11 1 0.000409308 0.000123064 -0.000004538 12 1 0.000386384 -0.000708859 0.000083370 13 1 0.002176231 -0.001369887 -0.004153764 14 1 -0.001334318 -0.001746110 -0.003804707 15 16 -0.013752772 -0.080623175 0.010446551 16 8 0.010323377 0.011566879 -0.002625208 17 8 0.001803865 0.026309349 -0.003545331 18 1 0.000397178 -0.003902747 0.002951048 19 1 -0.000895014 -0.002045587 0.003020493 ------------------------------------------------------------------- Cartesian Forces: Max 0.080623175 RMS 0.013242224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021211750 RMS 0.004400339 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.10D-02 DEPred=-9.38D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 1.2000D+00 1.0317D+00 Trust test= 1.17D+00 RLast= 3.44D-01 DXMaxT set to 1.03D+00 ITU= 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.01624 0.01673 0.01957 0.02085 Eigenvalues --- 0.02128 0.02134 0.02189 0.02223 0.02240 Eigenvalues --- 0.04247 0.05481 0.05508 0.06132 0.07218 Eigenvalues --- 0.07956 0.08103 0.10425 0.10808 0.11157 Eigenvalues --- 0.13380 0.15997 0.16000 0.16001 0.16027 Eigenvalues --- 0.22000 0.22568 0.24091 0.24646 0.26683 Eigenvalues --- 0.33521 0.33654 0.33779 0.33797 0.34086 Eigenvalues --- 0.35210 0.36038 0.36890 0.37232 0.37265 Eigenvalues --- 0.37650 0.38608 0.42018 0.43964 0.46236 Eigenvalues --- 0.46615 0.47669 0.49565 0.66729 0.98380 Eigenvalues --- 142.94712 RFO step: Lambda=-3.74483027D-03 EMin= 2.21459522D-07 Quartic linear search produced a step of 0.58926. New curvilinear step failed, DQL= 5.42D+00 SP=-2.02D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.92D-02. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.79D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.63D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.43D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-1.20D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-9.21D-03. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-6.00D-03. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.42D+00 SP=-2.33D-03. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00183652 RMS(Int)= 0.01786453 New curvilinear step failed, DQL= 5.42D+00 SP=-8.85D-03. ITry=10 IFail=1 DXMaxC= 1.19D-02 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00549528 RMS(Int)= 0.51581738 XScale= 0.05483630 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00109906 RMS(Int)= 0.02724274 XScale= 24.74408368 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00109904 RMS(Int)= 0.02606391 XScale= 11.91611255 RedQX1 iteration 2 Try 3 RMS(Cart)= 0.00109900 RMS(Int)= 0.04181835 XScale= 0.78533276 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00101108 RMS(Int)= 0.02599719 XScale= 2.77864185 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00101116 RMS(Int)= 0.52068371 XScale= 0.05477219 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00097072 RMS(Int)= 0.52067061 XScale= 0.05477379 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00019414 RMS(Int)= 0.50322112 XScale= 0.05621546 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00003883 RMS(Int)= 0.02742312 XScale= 1.99488182 RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00003883 RMS(Int)= 0.03352820 XScale= 1.13201403 RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00003884 RMS(Int)= 0.15023655 XScale= 0.18853841 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.14814440 XScale= 0.19123250 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000774 RMS(Int)= 0.03682264 XScale= 0.95525021 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.03406865 XScale= 1.09731908 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.03465807 XScale= 1.06246135 RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.03530248 XScale= 1.02743693 RedQX1 iteration 9 Try 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.03600883 XScale= 0.99224161 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000155 RMS(Int)= 0.03600869 XScale= 0.99224840 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.03543823 XScale= 1.02042811 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.03557650 XScale= 1.01341246 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.03571736 XScale= 1.00638992 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.03586088 XScale= 0.99936047 RedQX1 iteration 11 Try 5 RMS(Cart)= 0.00000031 RMS(Int)= 0.03600710 XScale= 0.99232408 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.03600710 XScale= 0.99232444 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.03588989 XScale= 0.99795445 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.03586667 XScale= 0.99907932 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69159 -0.00792 0.00119 -0.02007 -0.00219 2.68940 R2 2.62769 -0.00146 0.01172 -0.00780 0.00047 2.62816 R3 2.81430 -0.00416 -0.03602 0.00873 -0.00324 2.81107 R4 2.62808 -0.00191 0.01204 -0.00916 0.00035 2.62843 R5 2.82448 -0.00838 -0.02999 -0.01019 -0.00478 2.81970 R6 2.65956 -0.00243 -0.00244 -0.00620 -0.00104 2.65852 R7 2.05630 -0.00014 -0.00063 -0.00076 -0.00016 2.05614 R8 2.63257 -0.00033 0.00258 -0.00061 0.00024 2.63281 R9 2.05939 -0.00014 -0.00018 -0.00081 -0.00012 2.05928 R10 2.65598 -0.00038 -0.00479 0.00057 -0.00051 2.65548 R11 2.05930 -0.00010 -0.00022 -0.00075 -0.00012 2.05918 R12 2.05733 -0.00039 0.00010 -0.00218 -0.00025 2.05709 R13 2.11641 -0.00437 -0.03178 0.00024 -0.00376 2.11265 R14 3.38724 0.01214 0.04245 0.02037 0.00748 3.39472 R15 2.10443 -0.00212 -0.02191 0.00468 -0.00202 2.10241 R16 2.11359 -0.00360 -0.03183 0.00228 -0.00354 2.11005 R17 3.38313 0.01636 0.03592 0.04048 0.00911 3.39225 R18 2.10424 -0.00261 -0.02218 0.00212 -0.00237 2.10187 R19 2.81096 -0.00060 -0.04465 0.02619 -0.00221 2.80875 R20 2.86377 -0.01959 -0.00485 -0.05295 -0.00676 2.85701 A1 2.10414 -0.00040 -0.00011 -0.00416 -0.00052 2.10362 A2 1.97611 0.00190 0.01373 0.00557 0.00234 1.97845 A3 2.20243 -0.00151 -0.01378 -0.00103 -0.00180 2.20063 A4 2.09492 0.00170 -0.00576 0.00769 0.00022 2.09514 A5 1.97832 0.00136 0.01602 0.00269 0.00227 1.98060 A6 2.20994 -0.00306 -0.01013 -0.01038 -0.00249 2.20745 A7 2.07882 0.00039 0.00326 0.00113 0.00053 2.07935 A8 2.11315 -0.00086 0.00004 -0.00714 -0.00085 2.11230 A9 2.09121 0.00047 -0.00330 0.00601 0.00032 2.09154 A10 2.10723 -0.00128 0.00114 -0.00545 -0.00051 2.10672 A11 2.08015 0.00077 -0.00027 0.00389 0.00043 2.08058 A12 2.09580 0.00051 -0.00087 0.00157 0.00008 2.09588 A13 2.10442 -0.00087 -0.00067 -0.00202 -0.00032 2.10410 A14 2.09873 0.00001 0.00095 -0.00259 -0.00020 2.09854 A15 2.08003 0.00086 -0.00028 0.00462 0.00052 2.08054 A16 2.07682 0.00045 0.00216 0.00283 0.00060 2.07743 A17 2.11358 -0.00096 0.00008 -0.00794 -0.00094 2.11264 A18 2.09278 0.00050 -0.00223 0.00511 0.00034 2.09312 A19 1.94719 0.00103 0.03044 0.01258 0.00519 1.95239 A20 1.91963 0.00333 -0.01374 0.00313 -0.00134 1.91829 A21 1.91195 0.00067 0.02713 0.01612 0.00512 1.91707 A22 1.92692 -0.00261 -0.00607 -0.00715 -0.00156 1.92536 A23 1.79956 -0.00024 -0.00838 -0.00478 -0.00175 1.79780 A24 1.95617 -0.00245 -0.02655 -0.02019 -0.00558 1.95060 A25 1.93218 0.00011 0.02318 0.00924 0.00388 1.93606 A26 1.91670 0.00405 -0.01489 0.00610 -0.00112 1.91558 A27 1.93361 0.00016 0.03853 0.00932 0.00571 1.93933 A28 1.93012 -0.00259 -0.00674 -0.01420 -0.00250 1.92762 A29 1.80052 -0.00018 -0.00796 -0.00441 -0.00167 1.79885 A30 1.94840 -0.00190 -0.02921 -0.00667 -0.00425 1.94415 A31 1.62752 -0.01082 -0.00113 -0.01881 -0.00234 1.62518 A32 3.13998 -0.02121 -0.00095 -0.00036 -0.00023 3.13975 A33 1.51873 0.00878 -0.02020 -0.00104 -0.00229 1.51644 A34 1.51247 -0.01025 0.00019 0.01845 0.00211 1.51458 A35 3.12846 0.00579 0.05194 0.05661 0.01298 3.14144 A36 1.62447 0.01232 0.02114 0.00139 0.00252 1.62699 D1 0.00227 0.00005 0.00170 -0.00590 -0.00051 0.00176 D2 -3.13563 0.00046 -0.00878 -0.00670 -0.00188 -3.13751 D3 3.11182 -0.00036 -0.00435 0.00635 0.00020 3.11203 D4 -0.02607 0.00005 -0.01483 0.00554 -0.00117 -0.02724 D5 -0.00666 -0.00018 0.00056 0.00493 0.00066 -0.00600 D6 3.13497 -0.00011 -0.00045 0.00672 0.00075 3.13572 D7 -3.11177 0.00022 0.00705 -0.00912 -0.00024 -3.11201 D8 0.02986 0.00029 0.00604 -0.00734 -0.00015 0.02972 D9 2.23463 0.00107 0.01423 0.00628 0.00242 2.23705 D10 0.09021 0.00134 0.01043 0.00454 0.00179 0.09200 D11 -2.06725 0.00174 0.03428 0.01697 0.00626 -2.06100 D12 -0.94115 0.00066 0.00802 0.01929 0.00322 -0.93793 D13 -3.08556 0.00093 0.00421 0.01754 0.00258 -3.08298 D14 1.04016 0.00133 0.02806 0.02998 0.00705 1.04720 D15 0.00181 0.00012 -0.00390 0.00380 0.00000 0.00181 D16 -3.13874 0.00010 -0.00203 0.00027 -0.00020 -3.13895 D17 3.13917 -0.00034 0.00844 0.00475 0.00157 3.14075 D18 -0.00138 -0.00035 0.01031 0.00123 0.00137 -0.00001 D19 -2.18622 -0.00088 0.01507 -0.00512 0.00126 -2.18496 D20 -0.04996 -0.00133 0.01234 -0.01273 -0.00006 -0.05002 D21 2.11042 -0.00081 -0.00795 -0.01054 -0.00233 2.10809 D22 0.95936 -0.00045 0.00367 -0.00604 -0.00023 0.95913 D23 3.09562 -0.00090 0.00093 -0.01365 -0.00154 3.09408 D24 -1.02719 -0.00039 -0.01935 -0.01146 -0.00381 -1.03100 D25 -0.00141 -0.00016 0.00392 -0.00091 0.00036 -0.00105 D26 -3.14012 -0.00009 0.00350 -0.00379 -0.00004 -3.14016 D27 3.13916 -0.00014 0.00207 0.00256 0.00055 3.13971 D28 0.00045 -0.00008 0.00165 -0.00031 0.00016 0.00061 D29 -0.00308 0.00004 -0.00172 0.00003 -0.00020 -0.00328 D30 -3.14111 0.00008 -0.00185 -0.00177 -0.00043 -3.14154 D31 3.13561 -0.00003 -0.00130 0.00293 0.00019 3.13581 D32 -0.00242 0.00002 -0.00143 0.00113 -0.00004 -0.00245 D33 0.00708 0.00013 -0.00054 -0.00203 -0.00031 0.00677 D34 -3.13455 0.00006 0.00046 -0.00380 -0.00040 -3.13495 D35 -3.13804 0.00009 -0.00041 -0.00026 -0.00008 -3.13812 D36 0.00351 0.00002 0.00059 -0.00203 -0.00017 0.00334 D37 -0.10092 -0.00111 -0.00211 -0.00871 -0.00130 -0.10221 D38 -0.21784 0.00010 0.05261 -0.01642 0.00568 -0.21216 D39 3.02838 0.00432 0.04529 0.04439 0.01085 3.03923 D40 -2.25721 -0.00292 -0.02718 -0.02192 -0.00589 -2.26310 D41 -2.37414 -0.00172 0.02754 -0.02964 0.00109 -2.37305 D42 0.87209 0.00251 0.02022 0.03118 0.00626 0.87835 D43 2.03053 0.00042 0.00410 0.00029 0.00048 2.03102 D44 1.91360 0.00163 0.05882 -0.00742 0.00746 1.92107 D45 -1.12336 0.00586 0.05150 0.05339 0.01264 -1.11072 D46 0.08669 0.00125 -0.00598 0.01219 0.00076 0.08744 D47 -3.05510 -0.00123 -0.00609 0.01214 0.00074 -3.05435 D48 -1.84606 0.00042 0.02414 -0.00690 0.17116 -1.67490 D49 2.22417 0.00239 0.00868 0.01848 0.00322 2.22740 D50 -0.91761 -0.00008 0.00857 0.01842 0.00321 -0.91440 D51 0.29143 0.00157 0.03880 -0.00061 0.17363 0.46506 D52 -2.06502 -0.00052 -0.02419 0.00054 -0.00281 -2.06784 D53 1.07638 -0.00300 -0.02430 0.00049 -0.00283 1.07355 D54 2.28542 -0.00135 0.00593 -0.01855 0.16759 2.45301 Item Value Threshold Converged? Maximum Force 0.021212 0.000450 NO RMS Force 0.004400 0.000300 NO Maximum Displacement 0.023130 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-1.548254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088916 0.998963 -0.550954 2 6 0 0.334150 0.997666 -0.568158 3 6 0 1.031009 2.200275 -0.620479 4 6 0 0.310891 3.408373 -0.653602 5 6 0 -1.082217 3.406916 -0.635743 6 6 0 -1.794790 2.196701 -0.588202 7 6 0 -1.679756 -0.366118 -0.534391 8 6 0 0.927925 -0.370654 -0.528623 9 1 0 2.118807 2.217855 -0.636774 10 1 0 0.855673 4.351194 -0.695965 11 1 0 -1.632317 4.347183 -0.661705 12 1 0 -2.883278 2.207298 -0.580890 13 1 0 -2.423705 -0.487781 0.291191 14 1 0 1.648297 -0.468497 0.318882 15 16 0 -0.377467 -1.594634 -0.386475 16 8 0 0.701904 -2.609164 -0.264618 17 8 0 -1.476862 -2.625495 -0.266530 18 1 0 -2.293030 -0.523244 -1.449252 19 1 0 1.563725 -0.557502 -1.421918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423170 0.000000 3 C 2.437635 1.390906 0.000000 4 C 2.788414 2.412333 1.406829 0.000000 5 C 2.409455 2.795559 2.433504 1.393223 0.000000 6 C 1.390763 2.443455 2.825985 2.430291 1.405219 7 C 1.487553 2.432460 3.733903 4.268919 3.821402 8 C 2.438032 1.492124 2.574634 3.831109 4.280443 9 H 3.432572 2.163001 1.088062 2.164758 3.414736 10 H 3.878132 3.396244 2.159374 1.089722 2.156549 11 H 3.393837 3.885230 3.421143 2.158121 1.089672 12 H 2.163494 3.437327 3.914493 3.413295 2.164697 13 H 2.168243 3.248199 4.471223 4.852903 4.222258 14 H 3.225274 2.159504 2.895822 4.214795 4.835891 15 S 2.694431 2.694332 4.054614 5.057199 5.057105 16 O 4.038268 3.638214 4.833802 6.042760 6.286020 17 O 3.656241 4.061778 5.450023 6.305034 6.056571 18 H 2.138678 3.160944 4.376489 4.782371 4.192139 19 H 3.196509 2.158543 2.920860 4.229429 4.830704 6 7 8 9 10 6 C 0.000000 7 C 2.565964 0.000000 8 C 3.742732 2.607692 0.000000 9 H 3.913956 4.595268 2.851364 0.000000 10 H 3.417368 5.357942 4.725366 2.479949 0.000000 11 H 2.157863 4.715259 5.369408 4.313420 2.488229 12 H 1.088564 2.841319 4.601505 5.002408 4.311530 13 H 2.894013 1.117966 3.452426 5.368054 5.928278 14 H 4.447576 3.437222 1.116590 2.889835 4.988746 15 S 4.052619 1.796410 1.795099 4.563891 6.080237 16 O 5.425360 3.282734 2.265327 5.044425 6.975406 17 O 4.843360 2.284229 3.306963 6.043506 7.368808 18 H 2.896161 1.112549 3.353416 5.257190 5.851660 19 H 4.422708 3.368161 1.112264 2.937205 5.012349 11 12 13 14 15 11 H 0.000000 12 H 2.480028 0.000000 13 H 4.991110 2.869701 0.000000 14 H 5.908871 5.338974 4.072142 0.000000 15 S 6.079111 4.557584 2.423107 2.422691 0.000000 16 O 7.348267 6.012642 3.818197 2.412175 1.486325 17 O 6.985598 5.043087 2.403620 3.842131 1.511864 18 H 4.977733 2.925458 1.745703 4.320111 2.438597 19 H 5.903266 5.303517 4.340416 1.745125 2.432285 16 17 18 19 16 O 0.000000 17 O 2.178828 0.000000 18 H 3.837194 2.546453 0.000000 19 H 2.508266 3.854438 3.857004 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.790303 -0.707983 0.014846 2 6 0 0.790404 0.715148 0.025474 3 6 0 1.994186 1.411592 0.003250 4 6 0 3.201934 0.690982 -0.031868 5 6 0 3.199053 -0.702193 -0.043125 6 6 0 1.987958 -1.414324 -0.015606 7 6 0 -0.573520 -1.298156 0.081892 8 6 0 -0.577699 1.309474 0.064266 9 1 0 2.012989 2.499444 0.013413 10 1 0 4.145755 1.235445 -0.047941 11 1 0 4.139061 -1.252675 -0.070324 12 1 0 1.997814 -2.502840 -0.018467 13 1 0 -0.744053 -2.045853 -0.731567 14 1 0 -0.725362 2.025966 -0.779302 15 16 0 -1.808294 0.004099 0.000918 16 8 0 -2.827973 1.083443 -0.065675 17 8 0 -2.844741 -1.095282 -0.052658 18 1 0 -0.676361 -1.907102 1.007296 19 1 0 -0.711154 1.949504 0.964089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7249262 0.6533852 0.5307901 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 338.2595472362 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000018 -0.000012 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) = 0.202473110461E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0006 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 0.005221758 -0.003154081 -0.001565809 2 6 -0.004406742 -0.003550599 0.000064504 3 6 -0.001309620 0.000200164 0.000316974 4 6 0.001693793 -0.001138760 -0.000009645 5 6 -0.000924962 -0.000462243 -0.000004042 6 6 0.001053774 -0.000246898 0.000694618 7 6 0.001314870 0.026494910 -0.000382656 8 6 -0.002047397 0.031862778 -0.001152961 9 1 -0.000052847 -0.000617880 0.000035121 10 1 -0.000170172 -0.000022104 0.000082722 11 1 0.000376689 0.000126851 -0.000011805 12 1 0.000304162 -0.000661637 0.000065398 13 1 0.001738294 -0.001101680 -0.003462965 14 1 -0.000893467 -0.001610947 -0.003095591 15 16 -0.012878015 -0.076878720 0.008321584 16 8 0.011060383 0.011681760 -0.001631979 17 8 0.000410823 0.024423155 -0.003131881 18 1 0.000183859 -0.003569988 0.002421030 19 1 -0.000675183 -0.001774083 0.002447381 ------------------------------------------------------------------- Cartesian Forces: Max 0.076878720 RMS 0.012479431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021628614 RMS 0.004114153 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.22D-04 DEPred=-1.55D-03 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 1.7351D+00 8.9402D-01 Trust test= 5.31D-01 RLast= 2.98D-01 DXMaxT set to 1.03D+00 ITU= 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00155 0.01629 0.01677 0.01969 Eigenvalues --- 0.02085 0.02128 0.02134 0.02189 0.02223 Eigenvalues --- 0.02240 0.04247 0.05498 0.06566 0.07934 Eigenvalues --- 0.08075 0.09910 0.10444 0.10865 0.11174 Eigenvalues --- 0.15996 0.16000 0.16000 0.16026 0.19551 Eigenvalues --- 0.22001 0.22572 0.24096 0.24668 0.28080 Eigenvalues --- 0.33571 0.33654 0.33782 0.33805 0.34118 Eigenvalues --- 0.35225 0.36330 0.37149 0.37232 0.37266 Eigenvalues --- 0.38300 0.39559 0.42025 0.43952 0.46359 Eigenvalues --- 0.47153 0.47671 0.49987 0.67731 0.98359 Eigenvalues --- 142.91248 RFO step: Lambda=-1.44561065D-03 EMin= 2.85986234D-07 Quartic linear search produced a step of 2.00000. New curvilinear step failed, DQL= 5.43D+00 SP=-3.32D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-3.34D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00088500 RMS(Int)= 0.47145201 Iteration 2 RMS(Cart)= 0.00804742 RMS(Int)= 0.46403496 Iteration 3 RMS(Cart)= 0.00047919 RMS(Int)= 0.43180346 Iteration 4 RMS(Cart)= 0.00020530 RMS(Int)= 0.39980684 Iteration 5 RMS(Cart)= 0.00020498 RMS(Int)= 0.36680423 Iteration 6 RMS(Cart)= 0.00020984 RMS(Int)= 0.33416532 Iteration 7 RMS(Cart)= 0.00022730 RMS(Int)= 0.30336356 Iteration 8 RMS(Cart)= 0.00021570 RMS(Int)= 0.28021626 Iteration 9 RMS(Cart)= 0.00010752 RMS(Int)= 0.27156682 Iteration 10 RMS(Cart)= 0.00005299 RMS(Int)= 0.26776067 Iteration 11 RMS(Cart)= 0.00004309 RMS(Int)= 0.26471076 Iteration 12 RMS(Cart)= 0.00003941 RMS(Int)= 0.26192362 Iteration 13 RMS(Cart)= 0.00003755 RMS(Int)= 0.25925567 Iteration 14 RMS(Cart)= 0.00003650 RMS(Int)= 0.25664354 Iteration 15 RMS(Cart)= 0.00003585 RMS(Int)= 0.25404777 Iteration 16 RMS(Cart)= 0.00003342 RMS(Int)= 0.25144685 Iteration 17 RMS(Cart)= 0.00003406 RMS(Int)= 0.24880062 Iteration 18 RMS(Cart)= 0.00003595 RMS(Int)= 0.24602724 Iteration 19 RMS(Cart)= 0.00003589 RMS(Int)= 0.24303586 Iteration 20 RMS(Cart)= 0.00003599 RMS(Int)= 0.23950399 Iteration 21 RMS(Cart)= 0.00003244 RMS(Int)= 0.23420979 Iteration 22 RMS(Cart)= 0.00003975 RMS(Int)= 0.28206428 Iteration 23 RMS(Cart)= 0.00013380 RMS(Int)= 0.23645314 Iteration 24 RMS(Cart)= 0.00004396 RMS(Int)= 0.23304143 Iteration 25 RMS(Cart)= 0.00004506 RMS(Int)= 0.22745729 Iteration 26 RMS(Cart)= 0.00004664 RMS(Int)= 0.28830080 Iteration 27 RMS(Cart)= 0.00012764 RMS(Int)= 0.23017494 Iteration 28 RMS(Cart)= 0.00004944 RMS(Int)= 0.22630381 Iteration 29 RMS(Cart)= 0.00003229 RMS(Int)= 0.22169609 Iteration 30 RMS(Cart)= 0.00005204 RMS(Int)= 0.29475443 Iteration 31 RMS(Cart)= 0.00012116 RMS(Int)= 0.22355869 Iteration 32 RMS(Cart)= 0.00005496 RMS(Int)= 0.21870029 Iteration 33 RMS(Cart)= 0.00005582 RMS(Int)= 0.29342279 Iteration 34 RMS(Cart)= 0.00012190 RMS(Int)= 0.22515895 Iteration 35 RMS(Cart)= 0.00005421 RMS(Int)= 0.22094329 Iteration 36 RMS(Cart)= 0.00005451 RMS(Int)= 0.04462669 Iteration 37 RMS(Cart)= 0.00000016 RMS(Int)= 0.01204369 ITry= 3 IFail=0 DXMaxC= 5.01D-02 DCOld= 1.00D+10 DXMaxT= 1.03D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68940 -0.00714 -0.00437 -0.00584 -0.00807 2.68133 R2 2.62816 -0.00118 0.00094 -0.00050 0.00056 2.62872 R3 2.81107 -0.00336 -0.00647 -0.00223 -0.00768 2.80339 R4 2.62843 -0.00153 0.00069 -0.00059 0.00021 2.62864 R5 2.81970 -0.00705 -0.00955 -0.00952 -0.01692 2.80278 R6 2.65852 -0.00210 -0.00207 -0.00242 -0.00403 2.65449 R7 2.05614 -0.00006 -0.00033 0.00003 -0.00031 2.05583 R8 2.63281 -0.00010 0.00047 0.00134 0.00153 2.63434 R9 2.05928 -0.00011 -0.00024 -0.00047 -0.00062 2.05866 R10 2.65548 -0.00034 -0.00101 -0.00033 -0.00128 2.65420 R11 2.05918 -0.00008 -0.00023 -0.00051 -0.00064 2.05854 R12 2.05709 -0.00031 -0.00049 -0.00074 -0.00108 2.05601 R13 2.11265 -0.00359 -0.00753 -0.00530 -0.01177 2.10088 R14 3.39472 0.01146 0.01496 0.01744 0.02814 3.42286 R15 2.10241 -0.00159 -0.00404 -0.00103 -0.00486 2.09755 R16 2.11005 -0.00278 -0.00708 -0.00338 -0.00978 2.10027 R17 3.39225 0.01474 0.01822 0.02576 0.03817 3.43041 R18 2.10187 -0.00205 -0.00474 -0.00264 -0.00685 2.09503 R19 2.80875 -0.00008 -0.00442 0.00173 -0.00303 2.80572 R20 2.85701 -0.01720 -0.01352 -0.03111 -0.03842 2.81859 A1 2.10362 -0.00034 -0.00104 -0.00249 -0.00329 2.10033 A2 1.97845 0.00152 0.00469 0.00809 0.01175 1.99021 A3 2.20063 -0.00119 -0.00360 -0.00492 -0.00804 2.19259 A4 2.09514 0.00157 0.00044 0.00244 0.00233 2.09747 A5 1.98060 0.00104 0.00454 0.00689 0.01032 1.99092 A6 2.20745 -0.00261 -0.00498 -0.00933 -0.01265 2.19480 A7 2.07935 0.00030 0.00107 0.00093 0.00187 2.08123 A8 2.11230 -0.00078 -0.00171 -0.00386 -0.00483 2.10747 A9 2.09154 0.00049 0.00064 0.00293 0.00295 2.09449 A10 2.10672 -0.00115 -0.00103 -0.00220 -0.00274 2.10398 A11 2.08058 0.00072 0.00086 0.00207 0.00249 2.08308 A12 2.09588 0.00044 0.00017 0.00014 0.00025 2.09613 A13 2.10410 -0.00076 -0.00064 -0.00061 -0.00105 2.10305 A14 2.09854 -0.00002 -0.00039 -0.00152 -0.00165 2.09689 A15 2.08054 0.00078 0.00103 0.00214 0.00270 2.08325 A16 2.07743 0.00039 0.00121 0.00196 0.00289 2.08031 A17 2.11264 -0.00088 -0.00189 -0.00407 -0.00521 2.10743 A18 2.09312 0.00048 0.00068 0.00212 0.00232 2.09544 A19 1.95239 0.00032 0.01039 0.00780 0.01482 1.96721 A20 1.91829 0.00337 -0.00268 -0.00631 -0.00905 1.90924 A21 1.91707 0.00089 0.01024 0.02053 0.02913 1.94620 A22 1.92536 -0.00216 -0.00313 -0.00045 -0.00168 1.92368 A23 1.79780 -0.00019 -0.00350 -0.00585 -0.00886 1.78895 A24 1.95060 -0.00255 -0.01115 -0.01548 -0.02447 1.92613 A25 1.93606 0.00019 0.00776 0.01596 0.02198 1.95804 A26 1.91558 0.00410 -0.00224 -0.00582 -0.00802 1.90756 A27 1.93933 -0.00029 0.01143 0.01057 0.01894 1.95827 A28 1.92762 -0.00244 -0.00499 -0.00600 -0.00897 1.91866 A29 1.79885 -0.00011 -0.00335 -0.00508 -0.00798 1.79087 A30 1.94415 -0.00184 -0.00851 -0.00924 -0.01599 1.92816 A31 1.62518 -0.01015 -0.00467 -0.00161 -0.00410 1.62108 A32 3.13975 -0.02163 -0.00046 -0.00032 -0.00167 3.13808 A33 1.51644 0.00961 -0.00458 0.00441 0.00407 1.52051 A34 1.51458 -0.01134 0.00421 0.00129 0.00244 1.51702 A35 3.14144 0.00286 0.02597 -0.01466 0.00015 3.14159 A36 1.62699 0.01189 0.00503 -0.00409 -0.00241 1.62458 D1 0.00176 -0.00002 -0.00101 -0.00727 -0.00721 -0.00545 D2 -3.13751 0.00036 -0.00376 -0.00731 -0.01017 3.13550 D3 3.11203 -0.00018 0.00041 0.01472 0.01309 3.12512 D4 -0.02724 0.00020 -0.00234 0.01468 0.01013 -0.01711 D5 -0.00600 -0.00008 0.00131 0.00870 0.00875 0.00275 D6 3.13572 -0.00002 0.00149 0.00940 0.00947 -3.13800 D7 -3.11201 0.00005 -0.00047 -0.01653 -0.01445 -3.12646 D8 0.02972 0.00011 -0.00029 -0.01583 -0.01373 0.01598 D9 2.23705 0.00071 0.00485 -0.01586 -0.01017 2.22688 D10 0.09200 0.00085 0.00358 -0.01618 -0.01174 0.08026 D11 -2.06100 0.00119 0.01251 -0.00628 0.00578 -2.05521 D12 -0.93793 0.00056 0.00643 0.00765 0.01151 -0.92642 D13 -3.08298 0.00070 0.00517 0.00732 0.00994 -3.07304 D14 1.04720 0.00105 0.01410 0.01723 0.02747 1.07467 D15 0.00181 0.00012 -0.00001 0.00198 0.00165 0.00345 D16 -3.13895 0.00011 -0.00041 0.00144 0.00078 -3.13817 D17 3.14075 -0.00031 0.00314 0.00205 0.00502 -3.13742 D18 -0.00001 -0.00032 0.00275 0.00151 0.00415 0.00414 D19 -2.18496 -0.00092 0.00252 -0.00572 -0.00180 -2.18677 D20 -0.05002 -0.00108 -0.00012 -0.00661 -0.00400 -0.05402 D21 2.10809 -0.00073 -0.00465 -0.01521 -0.01710 2.09099 D22 0.95913 -0.00051 -0.00045 -0.00578 -0.00498 0.95415 D23 3.09408 -0.00067 -0.00309 -0.00667 -0.00718 3.08690 D24 -1.03100 -0.00033 -0.00762 -0.01527 -0.02028 -1.05128 D25 -0.00105 -0.00012 0.00071 0.00166 0.00220 0.00115 D26 -3.14016 -0.00008 -0.00007 -0.00099 -0.00086 -3.14102 D27 3.13971 -0.00011 0.00110 0.00219 0.00306 -3.14041 D28 0.00061 -0.00007 0.00032 -0.00046 -0.00001 0.00060 D29 -0.00328 0.00003 -0.00040 -0.00014 -0.00058 -0.00386 D30 -3.14154 0.00005 -0.00086 -0.00298 -0.00344 3.13820 D31 3.13581 -0.00002 0.00039 0.00254 0.00251 3.13831 D32 -0.00245 0.00001 -0.00007 -0.00030 -0.00035 -0.00281 D33 0.00677 0.00007 -0.00061 -0.00505 -0.00490 0.00187 D34 -3.13495 0.00002 -0.00079 -0.00574 -0.00562 -3.14057 D35 -3.13812 0.00005 -0.00016 -0.00224 -0.00208 -3.14019 D36 0.00334 -0.00001 -0.00034 -0.00293 -0.00279 0.00056 D37 -0.10221 -0.00062 -0.00260 0.01089 0.00870 -0.09352 D38 -0.21216 -0.00016 0.01136 -0.00294 0.00780 -0.20437 D39 3.03923 0.00219 0.02171 -0.00353 0.00884 3.04807 D40 -2.26310 -0.00187 -0.01178 0.00565 -0.00269 -2.26578 D41 -2.37305 -0.00142 0.00218 -0.00817 -0.00359 -2.37663 D42 0.87835 0.00094 0.01253 -0.00877 -0.00254 0.87581 D43 2.03102 0.00114 0.00097 0.02209 0.02290 2.05392 D44 1.92107 0.00159 0.01493 0.00827 0.02200 1.94307 D45 -1.11072 0.00395 0.02527 0.00768 0.02305 -1.08768 D46 0.08744 0.00083 0.00151 -0.00270 -0.00292 0.08452 D47 -3.05435 -0.00155 0.00148 -0.00277 -0.00311 -3.05746 D48 -1.67490 -0.00003 0.34232 -0.07309 0.35420 -1.32070 D49 2.22740 0.00221 0.00645 0.00945 0.01334 2.24074 D50 -0.91440 -0.00017 0.00642 0.00939 0.01316 -0.90124 D51 0.46506 0.00134 0.34726 -0.06094 0.37046 0.83552 D52 -2.06784 -0.00044 -0.00563 -0.00570 -0.01048 -2.07832 D53 1.07355 -0.00282 -0.00565 -0.00576 -0.01067 1.06288 D54 2.45301 -0.00130 0.33518 -0.07608 0.34664 2.79965 Item Value Threshold Converged? Maximum Force 0.021629 0.000450 NO RMS Force 0.004114 0.000300 NO Maximum Displacement 0.050059 0.001800 NO RMS Displacement 0.009071 0.001200 NO Predicted change in Energy=-1.201834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088969 0.997446 -0.562743 2 6 0 0.329895 0.997859 -0.573122 3 6 0 1.028428 2.199870 -0.619485 4 6 0 0.313232 3.408440 -0.651510 5 6 0 -1.080711 3.407496 -0.635746 6 6 0 -1.792217 2.197285 -0.592242 7 6 0 -1.692490 -0.357428 -0.534165 8 6 0 0.935559 -0.355331 -0.530234 9 1 0 2.116209 2.210958 -0.631018 10 1 0 0.858548 4.350806 -0.688380 11 1 0 -1.628649 4.348739 -0.657594 12 1 0 -2.880127 2.204792 -0.581146 13 1 0 -2.432645 -0.480433 0.286203 14 1 0 1.655807 -0.466395 0.308903 15 16 0 -0.380453 -1.597188 -0.384637 16 8 0 0.698591 -2.609752 -0.263080 17 8 0 -1.461751 -2.617555 -0.265003 18 1 0 -2.304035 -0.549734 -1.440298 19 1 0 1.565822 -0.560538 -1.418908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418901 0.000000 3 C 2.435654 1.391017 0.000000 4 C 2.790508 2.411912 1.404696 0.000000 5 C 2.411170 2.792862 2.430451 1.394032 0.000000 6 C 1.391058 2.437693 2.820777 2.429675 1.404544 7 C 1.483489 2.434823 3.735030 4.268308 3.815659 8 C 2.435113 1.483170 2.558445 3.816801 4.270286 9 H 3.427891 2.160065 1.087899 2.164511 3.413505 10 H 3.879901 3.396324 2.158734 1.089396 2.157158 11 H 3.395794 3.882193 3.417476 2.157568 1.089335 12 H 2.160155 3.429430 3.908746 3.413394 2.165035 13 H 2.170323 3.248909 4.470270 4.852059 4.218259 14 H 3.230540 2.163343 2.892141 4.211799 4.836106 15 S 2.695523 2.697108 4.056815 5.060507 5.059672 16 O 4.036960 3.639632 4.834075 6.043014 6.285863 17 O 3.646348 4.046746 5.434541 6.293852 6.048462 18 H 2.154125 3.175630 4.397654 4.810344 4.219419 19 H 3.195035 2.161359 2.923649 4.232100 4.833506 6 7 8 9 10 6 C 0.000000 7 C 2.557319 0.000000 8 C 3.736369 2.628053 0.000000 9 H 3.908642 4.594799 2.826646 0.000000 10 H 3.416643 5.357150 4.709423 2.482730 0.000000 11 H 2.158652 4.708218 5.359072 4.312165 2.487388 12 H 1.087993 2.824476 4.595246 4.996588 4.312142 13 H 2.889981 1.111739 3.467999 5.364415 5.926435 14 H 4.449283 3.454523 1.111415 2.874655 4.983535 15 S 4.053912 1.811299 1.815295 4.560263 6.083258 16 O 5.424028 3.296016 2.282530 5.038280 6.975374 17 O 4.837249 2.287764 3.306827 6.020823 7.356705 18 H 2.920149 1.109976 3.370605 5.273984 5.880698 19 H 4.423279 3.382399 1.108641 2.933409 5.015497 11 12 13 14 15 11 H 0.000000 12 H 2.483656 0.000000 13 H 4.985786 2.857091 0.000000 14 H 5.908238 5.338738 4.088539 0.000000 15 S 6.081656 4.554343 2.430773 2.430236 0.000000 16 O 7.347944 6.007348 3.826271 2.416073 1.484722 17 O 6.979344 5.036544 2.411173 3.830930 1.491532 18 H 5.006377 2.942353 1.732671 4.329780 2.431409 19 H 5.906373 5.302392 4.347592 1.732712 2.435641 16 17 18 19 16 O 0.000000 17 O 2.160357 0.000000 18 H 3.826916 2.523221 0.000000 19 H 2.507451 3.837841 3.869932 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788176 -0.707897 0.025489 2 6 0 0.789187 0.710996 0.030348 3 6 0 1.991818 1.409442 0.002430 4 6 0 3.200162 0.694113 -0.034734 5 6 0 3.198301 -0.699880 -0.045033 6 6 0 1.987654 -1.411286 -0.013724 7 6 0 -0.565992 -1.311230 0.079886 8 6 0 -0.564166 1.316784 0.065693 9 1 0 2.003559 2.497257 0.009084 10 1 0 4.143046 1.239363 -0.056092 11 1 0 4.139183 -1.247933 -0.077099 12 1 0 1.994502 -2.499232 -0.021047 13 1 0 -0.737569 -2.054514 -0.728849 14 1 0 -0.724959 2.033816 -0.768125 15 16 0 -1.812468 0.000489 -0.000693 16 8 0 -2.830484 1.079277 -0.065966 17 8 0 -2.838131 -1.081041 -0.055244 18 1 0 -0.704047 -1.919237 0.998208 19 1 0 -0.716154 1.950512 0.962561 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7274875 0.6539113 0.5312058 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 338.4010221363 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000194 0.000073 -0.000073 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.186114239177E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001755348 -0.001968488 -0.000499101 2 6 -0.002070921 -0.001527634 -0.000226967 3 6 -0.000218334 0.001213397 0.000157433 4 6 0.001118542 -0.000489546 0.000058903 5 6 -0.001056152 -0.000544949 0.000069004 6 6 0.000375395 0.001081727 0.000231609 7 6 0.006373185 0.019299021 -0.001837172 8 6 -0.007234481 0.019452136 -0.001235111 9 1 0.000169700 -0.000311201 0.000026752 10 1 -0.000117213 0.000085534 0.000006690 11 1 0.000153189 0.000112714 -0.000050509 12 1 -0.000089521 -0.000275079 -0.000080129 13 1 0.000763790 -0.000477618 -0.001066737 14 1 -0.000213543 -0.000729330 -0.001105800 15 16 -0.002411685 -0.061787978 0.007692010 16 8 0.016109359 0.012750377 -0.001786743 17 8 -0.013159404 0.016248597 -0.002275517 18 1 -0.000121410 -0.001233160 0.001115950 19 1 -0.000125845 -0.000898522 0.000805435 ------------------------------------------------------------------- Cartesian Forces: Max 0.061787978 RMS 0.009935803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024496667 RMS 0.003748845 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.64D-03 DEPred=-1.20D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.7351D+00 1.8895D+00 Trust test= 1.36D+00 RLast= 6.30D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00112 0.01623 0.01682 0.01956 Eigenvalues --- 0.02085 0.02128 0.02134 0.02188 0.02223 Eigenvalues --- 0.02240 0.04208 0.05468 0.06542 0.07837 Eigenvalues --- 0.07962 0.09034 0.10432 0.10947 0.11136 Eigenvalues --- 0.15969 0.15996 0.16000 0.16002 0.18473 Eigenvalues --- 0.22003 0.22567 0.24096 0.24713 0.28088 Eigenvalues --- 0.33645 0.33654 0.33792 0.33812 0.34775 Eigenvalues --- 0.35293 0.36455 0.37225 0.37244 0.37258 Eigenvalues --- 0.37983 0.39836 0.42022 0.43947 0.46369 Eigenvalues --- 0.47658 0.47943 0.53246 0.73627 0.98504 Eigenvalues --- 120.47841 RFO step: Lambda=-6.90017813D-04 EMin= 1.03883569D-06 Quartic linear search produced a step of 0.53756. New curvilinear step failed, DQL= 4.75D+00 SP=-2.75D-02. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00661412 RMS(Int)= 0.01517920 Iteration 2 RMS(Cart)= 0.00481974 RMS(Int)= 0.01402537 Iteration 3 RMS(Cart)= 0.00325682 RMS(Int)= 0.00708851 Iteration 4 RMS(Cart)= 0.00024383 RMS(Int)= 0.00079618 Iteration 5 RMS(Cart)= 0.00003146 RMS(Int)= 0.00079580 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00079580 ITry= 2 IFail=0 DXMaxC= 3.98D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68133 -0.00459 -0.00434 -0.00383 -0.00868 2.67266 R2 2.62872 0.00049 0.00030 0.00194 0.00206 2.63078 R3 2.80339 -0.00231 -0.00413 -0.00499 -0.00902 2.79437 R4 2.62864 0.00058 0.00011 0.00228 0.00217 2.63081 R5 2.80278 -0.00250 -0.00910 -0.00390 -0.01296 2.78982 R6 2.65449 -0.00072 -0.00217 -0.00177 -0.00377 2.65072 R7 2.05583 0.00017 -0.00017 0.00043 0.00022 2.05605 R8 2.63434 0.00046 0.00082 0.00165 0.00229 2.63663 R9 2.05866 0.00002 -0.00033 -0.00014 -0.00046 2.05820 R10 2.65420 -0.00050 -0.00069 -0.00168 -0.00221 2.65200 R11 2.05854 0.00002 -0.00034 -0.00012 -0.00045 2.05809 R12 2.05601 0.00009 -0.00058 0.00026 -0.00035 2.05566 R13 2.10088 -0.00124 -0.00633 -0.00462 -0.01048 2.09040 R14 3.42286 0.00837 0.01512 0.01625 0.03041 3.45327 R15 2.09755 -0.00063 -0.00261 -0.00244 -0.00481 2.09274 R16 2.10027 -0.00090 -0.00526 -0.00364 -0.00854 2.09173 R17 3.43041 0.00813 0.02052 0.01470 0.03440 3.46481 R18 2.09503 -0.00055 -0.00368 -0.00202 -0.00550 2.08953 R19 2.80572 0.00287 -0.00163 0.00295 0.00103 2.80675 R20 2.81859 -0.00176 -0.02065 -0.00514 -0.02528 2.79330 A1 2.10033 0.00017 -0.00177 -0.00115 -0.00273 2.09759 A2 1.99021 -0.00022 0.00632 0.00592 0.01112 2.00133 A3 2.19259 0.00005 -0.00432 -0.00464 -0.00839 2.18420 A4 2.09747 0.00066 0.00125 0.00021 0.00159 2.09905 A5 1.99092 -0.00044 0.00555 0.00522 0.00988 2.00080 A6 2.19480 -0.00022 -0.00680 -0.00543 -0.01149 2.18332 A7 2.08123 -0.00004 0.00101 0.00106 0.00191 2.08313 A8 2.10747 -0.00030 -0.00259 -0.00283 -0.00511 2.10236 A9 2.09449 0.00034 0.00159 0.00177 0.00321 2.09769 A10 2.10398 -0.00052 -0.00147 -0.00111 -0.00256 2.10142 A11 2.08308 0.00041 0.00134 0.00174 0.00294 2.08602 A12 2.09613 0.00011 0.00013 -0.00062 -0.00039 2.09574 A13 2.10305 -0.00036 -0.00057 -0.00052 -0.00111 2.10194 A14 2.09689 -0.00002 -0.00089 -0.00111 -0.00185 2.09504 A15 2.08325 0.00038 0.00145 0.00164 0.00296 2.08621 A16 2.08031 0.00008 0.00155 0.00153 0.00288 2.08320 A17 2.10743 -0.00032 -0.00280 -0.00274 -0.00524 2.10219 A18 2.09544 0.00024 0.00125 0.00121 0.00236 2.09780 A19 1.96721 -0.00162 0.00797 0.00557 0.01283 1.98004 A20 1.90924 0.00449 -0.00487 -0.00446 -0.00757 1.90167 A21 1.94620 0.00007 0.01566 0.01339 0.02685 1.97305 A22 1.92368 -0.00169 -0.00090 -0.00440 -0.00551 1.91817 A23 1.78895 0.00034 -0.00476 -0.00431 -0.00903 1.77992 A24 1.92613 -0.00203 -0.01316 -0.00592 -0.01850 1.90763 A25 1.95804 -0.00020 0.01182 0.01099 0.02112 1.97916 A26 1.90756 0.00472 -0.00431 -0.00444 -0.00705 1.90050 A27 1.95827 -0.00159 0.01018 0.00744 0.01648 1.97475 A28 1.91866 -0.00210 -0.00482 -0.00231 -0.00732 1.91134 A29 1.79087 0.00036 -0.00429 -0.00457 -0.00876 1.78211 A30 1.92816 -0.00165 -0.00860 -0.00725 -0.01540 1.91276 A31 1.62108 -0.00856 -0.00220 -0.00067 -0.00476 1.61633 A32 3.13808 -0.02450 -0.00090 -0.00062 -0.00050 3.13758 A33 1.52051 0.00814 0.00219 -0.00406 -0.00637 1.51414 A34 1.51702 -0.01579 0.00131 0.00006 0.00427 1.52129 A35 3.14159 -0.00250 0.00008 -0.02865 -0.02579 3.11580 A36 1.62458 0.01620 -0.00130 0.00467 0.00686 1.63144 D1 -0.00545 -0.00014 -0.00388 0.00077 -0.00309 -0.00855 D2 3.13550 0.00014 -0.00547 -0.00271 -0.00783 3.12767 D3 3.12512 0.00009 0.00704 0.01313 0.01894 -3.13913 D4 -0.01711 0.00036 0.00544 0.00964 0.01420 -0.00292 D5 0.00275 0.00008 0.00470 0.00192 0.00630 0.00905 D6 -3.13800 0.00005 0.00509 0.00080 0.00567 -3.13233 D7 -3.12646 -0.00017 -0.00777 -0.01204 -0.01832 3.13841 D8 0.01598 -0.00020 -0.00738 -0.01316 -0.01895 -0.00297 D9 2.22688 -0.00003 -0.00547 -0.02098 -0.02405 2.20283 D10 0.08026 0.00000 -0.00631 -0.01594 -0.02025 0.06001 D11 -2.05521 -0.00057 0.00311 -0.01430 -0.00935 -2.06457 D12 -0.92642 0.00021 0.00619 -0.00782 -0.00071 -0.92713 D13 -3.07304 0.00024 0.00534 -0.00278 0.00309 -3.06995 D14 1.07467 -0.00033 0.01477 -0.00115 0.01399 1.08866 D15 0.00345 0.00013 0.00089 -0.00211 -0.00099 0.00246 D16 -3.13817 0.00011 0.00042 -0.00200 -0.00137 -3.13953 D17 -3.13742 -0.00018 0.00270 0.00181 0.00426 -3.13316 D18 0.00414 -0.00020 0.00223 0.00192 0.00389 0.00803 D19 -2.18677 -0.00101 -0.00097 -0.00027 -0.00122 -2.18798 D20 -0.05402 -0.00050 -0.00215 0.00104 -0.00138 -0.05540 D21 2.09099 -0.00032 -0.00919 -0.00632 -0.01495 2.07604 D22 0.95415 -0.00072 -0.00268 -0.00398 -0.00621 0.94794 D23 3.08690 -0.00021 -0.00386 -0.00267 -0.00638 3.08052 D24 -1.05128 -0.00003 -0.01090 -0.01003 -0.01995 -1.07123 D25 0.00115 -0.00006 0.00118 0.00078 0.00182 0.00298 D26 -3.14102 -0.00003 -0.00046 0.00132 0.00070 -3.14031 D27 -3.14041 -0.00004 0.00164 0.00067 0.00220 -3.13822 D28 0.00060 -0.00001 0.00000 0.00121 0.00108 0.00168 D29 -0.00386 0.00001 -0.00031 0.00194 0.00144 -0.00242 D30 3.13820 0.00003 -0.00185 0.00101 -0.00088 3.13732 D31 3.13831 -0.00002 0.00135 0.00140 0.00256 3.14088 D32 -0.00281 0.00000 -0.00019 0.00047 0.00025 -0.00256 D33 0.00187 -0.00001 -0.00264 -0.00327 -0.00550 -0.00363 D34 -3.14057 0.00002 -0.00302 -0.00215 -0.00487 3.13775 D35 -3.14019 -0.00004 -0.00112 -0.00234 -0.00319 3.13980 D36 0.00056 -0.00001 -0.00150 -0.00123 -0.00256 -0.00201 D37 -0.09352 0.00015 0.00468 0.01409 0.01684 -0.07667 D38 -0.20437 -0.00061 0.00419 -0.00067 0.00372 -0.20065 D39 3.04807 -0.00231 0.00475 -0.01421 -0.00646 3.04161 D40 -2.26578 0.00026 -0.00144 0.01310 0.00958 -2.25620 D41 -2.37663 -0.00051 -0.00193 -0.00166 -0.00354 -2.38017 D42 0.87581 -0.00221 -0.00137 -0.01520 -0.01372 0.86209 D43 2.05392 0.00191 0.01231 0.02399 0.03323 2.08715 D44 1.94307 0.00114 0.01183 0.00923 0.02011 1.96318 D45 -1.08768 -0.00056 0.01239 -0.00431 0.00993 -1.07775 D46 0.08452 0.00003 -0.00157 -0.00896 -0.00931 0.07521 D47 -3.05746 -0.00268 -0.00167 -0.00908 -0.00941 -3.06688 D48 -1.32070 -0.00046 0.19040 0.09004 0.27153 -1.04917 D49 2.24074 0.00154 0.00717 0.00032 0.00757 2.24831 D50 -0.90124 -0.00117 0.00707 0.00020 0.00746 -0.89378 D51 0.83552 0.00105 0.19915 0.09931 0.28840 1.12392 D52 -2.07832 -0.00009 -0.00564 -0.01042 -0.01499 -2.09331 D53 1.06288 -0.00281 -0.00574 -0.01054 -0.01510 1.04778 D54 2.79965 -0.00059 0.18634 0.08858 0.26584 3.06549 Item Value Threshold Converged? Maximum Force 0.024497 0.000450 NO RMS Force 0.003749 0.000300 NO Maximum Displacement 0.039848 0.001800 NO RMS Displacement 0.010867 0.001200 NO Predicted change in Energy=-4.877636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087827 0.995171 -0.577373 2 6 0 0.326480 0.997634 -0.578719 3 6 0 1.026044 2.200736 -0.614520 4 6 0 0.314554 3.409182 -0.646196 5 6 0 -1.080669 3.407527 -0.638338 6 6 0 -1.789871 2.197095 -0.601587 7 6 0 -1.702596 -0.349000 -0.534220 8 6 0 0.944295 -0.342403 -0.532885 9 1 0 2.114041 2.206170 -0.617593 10 1 0 0.859127 4.351965 -0.675452 11 1 0 -1.627066 4.349415 -0.659046 12 1 0 -2.877632 2.200394 -0.591972 13 1 0 -2.430147 -0.474029 0.289612 14 1 0 1.662956 -0.466847 0.299739 15 16 0 -0.380311 -1.602276 -0.391986 16 8 0 0.698485 -2.616736 -0.277589 17 8 0 -1.459252 -2.601972 -0.245598 18 1 0 -2.322901 -0.570821 -1.424398 19 1 0 1.572333 -0.561866 -1.416086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414310 0.000000 3 C 2.433766 1.392165 0.000000 4 C 2.792644 2.412521 1.402699 0.000000 5 C 2.413137 2.791273 2.427993 1.395246 0.000000 6 C 1.392147 2.432729 2.815948 2.428941 1.403377 7 C 1.478716 2.435684 3.735382 4.266775 3.809086 8 C 2.433229 1.476312 2.545761 3.805759 4.263047 9 H 3.423462 2.158111 1.088015 2.164766 3.413189 10 H 3.881793 3.397735 2.158555 1.089153 2.157811 11 H 3.398294 3.880364 3.414352 2.157334 1.089097 12 H 2.157818 3.422447 3.903741 3.413819 2.165271 13 H 2.170722 3.243268 4.462855 4.846489 4.212916 14 H 3.236299 2.168539 2.890938 4.211482 4.839239 15 S 2.698458 2.700733 4.060820 5.065785 5.064515 16 O 4.040626 3.645921 4.840336 6.049377 6.291842 17 O 3.631456 4.031994 5.420222 6.280195 6.034207 18 H 2.166839 3.192874 4.421862 4.837581 4.241260 19 H 3.194410 2.164573 2.927953 4.236032 4.837292 6 7 8 9 10 6 C 0.000000 7 C 2.548481 0.000000 8 C 3.732216 2.646900 0.000000 9 H 3.903956 4.593753 2.805477 0.000000 10 H 3.415570 5.355506 4.697304 2.486482 0.000000 11 H 2.159234 4.700680 5.351726 4.311740 2.486249 12 H 1.087808 2.807749 4.590908 4.991742 4.312725 13 H 2.887748 1.106192 3.475729 5.353142 5.919535 14 H 4.453200 3.469340 1.106898 2.861817 4.981775 15 S 4.057833 1.827394 1.833499 4.558174 6.088476 16 O 5.428615 3.312654 2.301780 5.037839 6.981898 17 O 4.823596 2.284382 3.311378 6.002085 7.342813 18 H 2.936408 1.107429 3.394340 5.296137 5.909318 19 H 4.424895 3.398258 1.105730 2.931393 5.020253 11 12 13 14 15 11 H 0.000000 12 H 2.487309 0.000000 13 H 4.981014 2.851311 0.000000 14 H 5.910998 5.340998 4.093121 0.000000 15 S 6.086735 4.553779 2.437077 2.437750 0.000000 16 O 7.353976 6.007678 3.834221 2.426012 1.485267 17 O 6.965694 5.019413 2.399423 3.821561 1.478152 18 H 5.027790 2.946233 1.720087 4.344021 2.429697 19 H 5.910156 5.302022 4.351662 1.720842 2.438043 16 17 18 19 16 O 0.000000 17 O 2.158025 0.000000 18 H 3.824881 2.502206 0.000000 19 H 2.506446 3.837001 3.895253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785986 -0.706404 0.038697 2 6 0 0.787864 0.707895 0.033392 3 6 0 1.990645 1.407849 -0.005422 4 6 0 3.199175 0.696747 -0.042184 5 6 0 3.197709 -0.698497 -0.043516 6 6 0 1.987558 -1.408096 -0.005171 7 6 0 -0.558092 -1.321626 0.078147 8 6 0 -0.552821 1.325233 0.064255 9 1 0 1.995743 2.495850 -0.007679 10 1 0 4.141780 1.241632 -0.071385 11 1 0 4.139423 -1.244611 -0.076181 12 1 0 1.990790 -2.495889 -0.009963 13 1 0 -0.731408 -2.052997 -0.733469 14 1 0 -0.726750 2.040017 -0.762821 15 16 0 -1.818214 -0.000255 0.004397 16 8 0 -2.838175 1.077806 -0.054606 17 8 0 -2.824327 -1.080053 -0.077496 18 1 0 -0.726452 -1.937857 0.982754 19 1 0 -0.719826 1.957299 0.956017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7219488 0.6542665 0.5312218 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 338.4284542861 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 0.000060 -0.000307 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177360423890E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493796 -0.000075441 0.000612026 2 6 0.000812133 0.000540161 -0.000202906 3 6 0.000518251 0.001683416 -0.000071439 4 6 0.000631454 -0.000184269 0.000001096 5 6 -0.000961079 -0.000566491 0.000103864 6 6 -0.000227095 0.001972206 -0.000314124 7 6 0.010981693 0.012653090 -0.004435641 8 6 -0.011457821 0.008429753 -0.001415950 9 1 0.000194480 0.000002441 0.000016043 10 1 -0.000048319 0.000105972 -0.000002551 11 1 -0.000033339 0.000070039 -0.000039815 12 1 -0.000274019 0.000058761 -0.000124496 13 1 -0.000221121 0.000063043 0.001228056 14 1 0.000239812 0.000151411 0.000734979 15 16 0.004470697 -0.049210200 0.010020997 16 8 0.016304912 0.014442463 -0.003969174 17 8 -0.019408307 0.009285017 -0.001317713 18 1 -0.000343719 0.000620000 -0.000178020 19 1 0.000315182 -0.000041371 -0.000645231 ------------------------------------------------------------------- Cartesian Forces: Max 0.049210200 RMS 0.008395297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025311036 RMS 0.004042481 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -8.75D-04 DEPred=-4.88D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 2.9182D+00 1.4736D+00 Trust test= 1.79D+00 RLast= 4.91D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00040 0.01640 0.01678 0.01940 Eigenvalues --- 0.02085 0.02128 0.02134 0.02187 0.02220 Eigenvalues --- 0.02240 0.03793 0.05443 0.06551 0.07588 Eigenvalues --- 0.07730 0.07912 0.10438 0.11061 0.11198 Eigenvalues --- 0.14562 0.15996 0.16000 0.16001 0.16225 Eigenvalues --- 0.22002 0.22580 0.24108 0.24704 0.30068 Eigenvalues --- 0.33654 0.33656 0.33800 0.33810 0.34591 Eigenvalues --- 0.35320 0.36468 0.37229 0.37244 0.37357 Eigenvalues --- 0.38060 0.41944 0.43870 0.44600 0.46477 Eigenvalues --- 0.47671 0.48400 0.61565 0.96824 1.17523 Eigenvalues --- 102.17842 RFO step: Lambda=-1.53813076D-03 EMin= 1.37046436D-06 Quartic linear search produced a step of 1.04906. Iteration 1 RMS(Cart)= 0.02554909 RMS(Int)= 0.07421169 Iteration 2 RMS(Cart)= 0.00375225 RMS(Int)= 0.04916786 Iteration 3 RMS(Cart)= 0.00006453 RMS(Int)= 0.04873386 Iteration 4 RMS(Cart)= 0.00006326 RMS(Int)= 0.04830849 Iteration 5 RMS(Cart)= 0.00006217 RMS(Int)= 0.04789058 Iteration 6 RMS(Cart)= 0.00006119 RMS(Int)= 0.04747933 Iteration 7 RMS(Cart)= 0.00006031 RMS(Int)= 0.04707414 Iteration 8 RMS(Cart)= 0.00005950 RMS(Int)= 0.04667449 Iteration 9 RMS(Cart)= 0.00005874 RMS(Int)= 0.04628001 Iteration 10 RMS(Cart)= 0.00005804 RMS(Int)= 0.04589034 Iteration 11 RMS(Cart)= 0.00005738 RMS(Int)= 0.04550522 Iteration 12 RMS(Cart)= 0.00005675 RMS(Int)= 0.04512439 Iteration 13 RMS(Cart)= 0.00005616 RMS(Int)= 0.04474765 Iteration 14 RMS(Cart)= 0.00005559 RMS(Int)= 0.04437480 Iteration 15 RMS(Cart)= 0.00005504 RMS(Int)= 0.04400570 Iteration 16 RMS(Cart)= 0.00005452 RMS(Int)= 0.04364018 Iteration 17 RMS(Cart)= 0.00005402 RMS(Int)= 0.04327811 Iteration 18 RMS(Cart)= 0.00005353 RMS(Int)= 0.04291938 Iteration 19 RMS(Cart)= 0.00005307 RMS(Int)= 0.04256387 Iteration 20 RMS(Cart)= 0.00005261 RMS(Int)= 0.04221148 Iteration 21 RMS(Cart)= 0.00005217 RMS(Int)= 0.04186212 Iteration 22 RMS(Cart)= 0.00005175 RMS(Int)= 0.04151569 Iteration 23 RMS(Cart)= 0.00005133 RMS(Int)= 0.04117212 Iteration 24 RMS(Cart)= 0.00005093 RMS(Int)= 0.04083134 Iteration 25 RMS(Cart)= 0.00005053 RMS(Int)= 0.04049326 Iteration 26 RMS(Cart)= 0.00005015 RMS(Int)= 0.04015782 Iteration 27 RMS(Cart)= 0.00004978 RMS(Int)= 0.03982496 Iteration 28 RMS(Cart)= 0.00004941 RMS(Int)= 0.03949462 Iteration 29 RMS(Cart)= 0.00004906 RMS(Int)= 0.03916674 Iteration 30 RMS(Cart)= 0.00004871 RMS(Int)= 0.03884127 Iteration 31 RMS(Cart)= 0.00004837 RMS(Int)= 0.03851814 Iteration 32 RMS(Cart)= 0.00004803 RMS(Int)= 0.03819733 Iteration 33 RMS(Cart)= 0.00004771 RMS(Int)= 0.03787877 Iteration 34 RMS(Cart)= 0.00004739 RMS(Int)= 0.03756242 Iteration 35 RMS(Cart)= 0.00004707 RMS(Int)= 0.03724824 Iteration 36 RMS(Cart)= 0.00004677 RMS(Int)= 0.03693619 Iteration 37 RMS(Cart)= 0.00004646 RMS(Int)= 0.03662622 Iteration 38 RMS(Cart)= 0.00004617 RMS(Int)= 0.03631830 Iteration 39 RMS(Cart)= 0.00004588 RMS(Int)= 0.03601240 Iteration 40 RMS(Cart)= 0.00004559 RMS(Int)= 0.03570847 Iteration 41 RMS(Cart)= 0.00004531 RMS(Int)= 0.03540648 Iteration 42 RMS(Cart)= 0.00004504 RMS(Int)= 0.03510640 Iteration 43 RMS(Cart)= 0.00004477 RMS(Int)= 0.03480819 Iteration 44 RMS(Cart)= 0.00004451 RMS(Int)= 0.03451183 Iteration 45 RMS(Cart)= 0.00004424 RMS(Int)= 0.03421729 Iteration 46 RMS(Cart)= 0.00004399 RMS(Int)= 0.03392453 Iteration 47 RMS(Cart)= 0.00004374 RMS(Int)= 0.03363353 Iteration 48 RMS(Cart)= 0.00004349 RMS(Int)= 0.03334426 Iteration 49 RMS(Cart)= 0.00004312 RMS(Int)= 0.03305778 Iteration 50 RMS(Cart)= 0.00004242 RMS(Int)= 0.03277602 Iteration 51 RMS(Cart)= 0.00004154 RMS(Int)= 0.03250016 Iteration 52 RMS(Cart)= 0.00004066 RMS(Int)= 0.03223018 Iteration 53 RMS(Cart)= 0.00003982 RMS(Int)= 0.03196587 Iteration 54 RMS(Cart)= 0.00003900 RMS(Int)= 0.03170704 Iteration 55 RMS(Cart)= 0.00003821 RMS(Int)= 0.03145352 Iteration 56 RMS(Cart)= 0.00003744 RMS(Int)= 0.03120514 Iteration 57 RMS(Cart)= 0.00003670 RMS(Int)= 0.03096172 Iteration 58 RMS(Cart)= 0.00003598 RMS(Int)= 0.03072311 Iteration 59 RMS(Cart)= 0.00003528 RMS(Int)= 0.03048916 Iteration 60 RMS(Cart)= 0.00003461 RMS(Int)= 0.03025973 Iteration 61 RMS(Cart)= 0.00003396 RMS(Int)= 0.03003467 Iteration 62 RMS(Cart)= 0.00003332 RMS(Int)= 0.02981386 Iteration 63 RMS(Cart)= 0.00003271 RMS(Int)= 0.02959717 Iteration 64 RMS(Cart)= 0.00003211 RMS(Int)= 0.02938447 Iteration 65 RMS(Cart)= 0.00003153 RMS(Int)= 0.02917565 Iteration 66 RMS(Cart)= 0.00003097 RMS(Int)= 0.02897061 Iteration 67 RMS(Cart)= 0.00003042 RMS(Int)= 0.02876922 Iteration 68 RMS(Cart)= 0.00002989 RMS(Int)= 0.02857139 Iteration 69 RMS(Cart)= 0.00002938 RMS(Int)= 0.02837702 Iteration 70 RMS(Cart)= 0.00002888 RMS(Int)= 0.02818601 Iteration 71 RMS(Cart)= 0.00002839 RMS(Int)= 0.02799828 Iteration 72 RMS(Cart)= 0.00002791 RMS(Int)= 0.02781372 Iteration 73 RMS(Cart)= 0.00002745 RMS(Int)= 0.02763226 Iteration 74 RMS(Cart)= 0.00002700 RMS(Int)= 0.02745382 Iteration 75 RMS(Cart)= 0.00002656 RMS(Int)= 0.02727832 Iteration 76 RMS(Cart)= 0.00002613 RMS(Int)= 0.02710567 Iteration 77 RMS(Cart)= 0.00002572 RMS(Int)= 0.02693581 Iteration 78 RMS(Cart)= 0.00002531 RMS(Int)= 0.02676867 Iteration 79 RMS(Cart)= 0.00002492 RMS(Int)= 0.02660417 Iteration 80 RMS(Cart)= 0.00002453 RMS(Int)= 0.02644225 Iteration 81 RMS(Cart)= 0.00002416 RMS(Int)= 0.02628286 Iteration 82 RMS(Cart)= 0.00002379 RMS(Int)= 0.02612591 Iteration 83 RMS(Cart)= 0.00002343 RMS(Int)= 0.02597137 Iteration 84 RMS(Cart)= 0.00002308 RMS(Int)= 0.02581916 Iteration 85 RMS(Cart)= 0.00002274 RMS(Int)= 0.02566924 Iteration 86 RMS(Cart)= 0.00002241 RMS(Int)= 0.02552154 Iteration 87 RMS(Cart)= 0.00002209 RMS(Int)= 0.02537602 Iteration 88 RMS(Cart)= 0.00002177 RMS(Int)= 0.02523263 Iteration 89 RMS(Cart)= 0.00002146 RMS(Int)= 0.02509132 Iteration 90 RMS(Cart)= 0.00002116 RMS(Int)= 0.02495204 Iteration 91 RMS(Cart)= 0.00002086 RMS(Int)= 0.02481474 Iteration 92 RMS(Cart)= 0.00002057 RMS(Int)= 0.02467938 Iteration 93 RMS(Cart)= 0.00002029 RMS(Int)= 0.02454592 Iteration 94 RMS(Cart)= 0.00002001 RMS(Int)= 0.02441432 Iteration 95 RMS(Cart)= 0.00001974 RMS(Int)= 0.02428453 Iteration 96 RMS(Cart)= 0.00001948 RMS(Int)= 0.02415652 Iteration 97 RMS(Cart)= 0.00001922 RMS(Int)= 0.02403025 Iteration 98 RMS(Cart)= 0.00001896 RMS(Int)= 0.02390567 Iteration 99 RMS(Cart)= 0.00001871 RMS(Int)= 0.02378276 Iteration100 RMS(Cart)= 0.00001847 RMS(Int)= 0.02366149 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02407177 RMS(Int)= 0.07033466 Iteration 2 RMS(Cart)= 0.00379007 RMS(Int)= 0.04396895 Iteration 3 RMS(Cart)= 0.00007302 RMS(Int)= 0.04344903 Iteration 4 RMS(Cart)= 0.00007089 RMS(Int)= 0.04294446 Iteration 5 RMS(Cart)= 0.00006916 RMS(Int)= 0.04245242 Iteration 6 RMS(Cart)= 0.00006768 RMS(Int)= 0.04197113 Iteration 7 RMS(Cart)= 0.00006638 RMS(Int)= 0.04149928 Iteration 8 RMS(Cart)= 0.00006522 RMS(Int)= 0.04103591 Iteration 9 RMS(Cart)= 0.00006416 RMS(Int)= 0.04058025 Iteration 10 RMS(Cart)= 0.00006319 RMS(Int)= 0.04013168 Iteration 11 RMS(Cart)= 0.00006229 RMS(Int)= 0.03968969 Iteration 12 RMS(Cart)= 0.00006144 RMS(Int)= 0.03925386 Iteration 13 RMS(Cart)= 0.00006065 RMS(Int)= 0.03882384 Iteration 14 RMS(Cart)= 0.00005990 RMS(Int)= 0.03839931 Iteration 15 RMS(Cart)= 0.00005918 RMS(Int)= 0.03798001 Iteration 16 RMS(Cart)= 0.00005850 RMS(Int)= 0.03756569 Iteration 17 RMS(Cart)= 0.00005785 RMS(Int)= 0.03715614 Iteration 18 RMS(Cart)= 0.00005723 RMS(Int)= 0.03675117 Iteration 19 RMS(Cart)= 0.00005663 RMS(Int)= 0.03635060 Iteration 20 RMS(Cart)= 0.00005605 RMS(Int)= 0.03595428 Iteration 21 RMS(Cart)= 0.00005549 RMS(Int)= 0.03556206 Iteration 22 RMS(Cart)= 0.00005495 RMS(Int)= 0.03517381 Iteration 23 RMS(Cart)= 0.00005443 RMS(Int)= 0.03478940 Iteration 24 RMS(Cart)= 0.00005392 RMS(Int)= 0.03440872 Iteration 25 RMS(Cart)= 0.00005343 RMS(Int)= 0.03403166 Iteration 26 RMS(Cart)= 0.00005295 RMS(Int)= 0.03365813 Iteration 27 RMS(Cart)= 0.00005249 RMS(Int)= 0.03328802 Iteration 28 RMS(Cart)= 0.00005169 RMS(Int)= 0.03292387 Iteration 29 RMS(Cart)= 0.00005048 RMS(Int)= 0.03256836 Iteration 30 RMS(Cart)= 0.00004916 RMS(Int)= 0.03222221 Iteration 31 RMS(Cart)= 0.00004790 RMS(Int)= 0.03188501 Iteration 32 RMS(Cart)= 0.00004669 RMS(Int)= 0.03155641 Iteration 33 RMS(Cart)= 0.00004552 RMS(Int)= 0.03123606 Iteration 34 RMS(Cart)= 0.00004441 RMS(Int)= 0.03092363 Iteration 35 RMS(Cart)= 0.00004333 RMS(Int)= 0.03061882 Iteration 36 RMS(Cart)= 0.00004230 RMS(Int)= 0.03032132 Iteration 37 RMS(Cart)= 0.00004131 RMS(Int)= 0.03003087 Iteration 38 RMS(Cart)= 0.00004035 RMS(Int)= 0.02974720 Iteration 39 RMS(Cart)= 0.00003943 RMS(Int)= 0.02947006 Iteration 40 RMS(Cart)= 0.00003854 RMS(Int)= 0.02919922 Iteration 41 RMS(Cart)= 0.00003769 RMS(Int)= 0.02893444 Iteration 42 RMS(Cart)= 0.00003686 RMS(Int)= 0.02867552 Iteration 43 RMS(Cart)= 0.00003607 RMS(Int)= 0.02842225 Iteration 44 RMS(Cart)= 0.00003530 RMS(Int)= 0.02817444 Iteration 45 RMS(Cart)= 0.00003455 RMS(Int)= 0.02793191 Iteration 46 RMS(Cart)= 0.00003383 RMS(Int)= 0.02769447 Iteration 47 RMS(Cart)= 0.00003314 RMS(Int)= 0.02746195 Iteration 48 RMS(Cart)= 0.00003247 RMS(Int)= 0.02723421 Iteration 49 RMS(Cart)= 0.00003182 RMS(Int)= 0.02701108 Iteration 50 RMS(Cart)= 0.00003119 RMS(Int)= 0.02679242 Iteration 51 RMS(Cart)= 0.00003058 RMS(Int)= 0.02657809 Iteration 52 RMS(Cart)= 0.00002999 RMS(Int)= 0.02636795 Iteration 53 RMS(Cart)= 0.00002941 RMS(Int)= 0.02616187 Iteration 54 RMS(Cart)= 0.00002886 RMS(Int)= 0.02595974 Iteration 55 RMS(Cart)= 0.00002832 RMS(Int)= 0.02576142 Iteration 56 RMS(Cart)= 0.00002780 RMS(Int)= 0.02556682 Iteration 57 RMS(Cart)= 0.00002729 RMS(Int)= 0.02537583 Iteration 58 RMS(Cart)= 0.00002680 RMS(Int)= 0.02518833 Iteration 59 RMS(Cart)= 0.00002632 RMS(Int)= 0.02500422 Iteration 60 RMS(Cart)= 0.00002585 RMS(Int)= 0.02482342 Iteration 61 RMS(Cart)= 0.00002540 RMS(Int)= 0.02464583 Iteration 62 RMS(Cart)= 0.00002496 RMS(Int)= 0.02447136 Iteration 63 RMS(Cart)= 0.00002453 RMS(Int)= 0.02429992 Iteration 64 RMS(Cart)= 0.00002412 RMS(Int)= 0.02413143 Iteration 65 RMS(Cart)= 0.00002371 RMS(Int)= 0.02396582 Iteration 66 RMS(Cart)= 0.00002332 RMS(Int)= 0.02380300 Iteration 67 RMS(Cart)= 0.00002294 RMS(Int)= 0.02364291 Iteration 68 RMS(Cart)= 0.00002256 RMS(Int)= 0.02348547 Iteration 69 RMS(Cart)= 0.00002220 RMS(Int)= 0.02333061 Iteration 70 RMS(Cart)= 0.00002184 RMS(Int)= 0.02317827 Iteration 71 RMS(Cart)= 0.00002150 RMS(Int)= 0.02302839 Iteration 72 RMS(Cart)= 0.00002116 RMS(Int)= 0.02288090 Iteration 73 RMS(Cart)= 0.00002083 RMS(Int)= 0.02273574 Iteration 74 RMS(Cart)= 0.00002051 RMS(Int)= 0.02259285 Iteration 75 RMS(Cart)= 0.00002020 RMS(Int)= 0.02245219 Iteration 76 RMS(Cart)= 0.00001989 RMS(Int)= 0.02231370 Iteration 77 RMS(Cart)= 0.00001960 RMS(Int)= 0.02217732 Iteration 78 RMS(Cart)= 0.00001931 RMS(Int)= 0.02204300 Iteration 79 RMS(Cart)= 0.00001902 RMS(Int)= 0.02191070 Iteration 80 RMS(Cart)= 0.00001874 RMS(Int)= 0.02178037 Iteration 81 RMS(Cart)= 0.00001847 RMS(Int)= 0.02165197 Iteration 82 RMS(Cart)= 0.00001821 RMS(Int)= 0.02152545 Iteration 83 RMS(Cart)= 0.00001795 RMS(Int)= 0.02140076 Iteration 84 RMS(Cart)= 0.00001770 RMS(Int)= 0.02127787 Iteration 85 RMS(Cart)= 0.00001745 RMS(Int)= 0.02115674 Iteration 86 RMS(Cart)= 0.00001721 RMS(Int)= 0.02103732 Iteration 87 RMS(Cart)= 0.00001697 RMS(Int)= 0.02091959 Iteration 88 RMS(Cart)= 0.00001674 RMS(Int)= 0.02080350 Iteration 89 RMS(Cart)= 0.00001652 RMS(Int)= 0.02068901 Iteration 90 RMS(Cart)= 0.00001629 RMS(Int)= 0.02057610 Iteration 91 RMS(Cart)= 0.00001608 RMS(Int)= 0.02046473 Iteration 92 RMS(Cart)= 0.00001587 RMS(Int)= 0.02035487 Iteration 93 RMS(Cart)= 0.00001566 RMS(Int)= 0.02024649 Iteration 94 RMS(Cart)= 0.00001545 RMS(Int)= 0.02013955 Iteration 95 RMS(Cart)= 0.00001525 RMS(Int)= 0.02003403 Iteration 96 RMS(Cart)= 0.00001506 RMS(Int)= 0.01992989 Iteration 97 RMS(Cart)= 0.00001487 RMS(Int)= 0.01982712 Iteration 98 RMS(Cart)= 0.00001468 RMS(Int)= 0.01972567 Iteration 99 RMS(Cart)= 0.00001450 RMS(Int)= 0.01962554 Iteration100 RMS(Cart)= 0.00001432 RMS(Int)= 0.01952668 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02259973 RMS(Int)= 0.06642126 Iteration 2 RMS(Cart)= 0.00378918 RMS(Int)= 0.03881721 Iteration 3 RMS(Cart)= 0.00007937 RMS(Int)= 0.03821794 Iteration 4 RMS(Cart)= 0.00007553 RMS(Int)= 0.03764805 Iteration 5 RMS(Cart)= 0.00007276 RMS(Int)= 0.03709942 Iteration 6 RMS(Cart)= 0.00007058 RMS(Int)= 0.03656761 Iteration 7 RMS(Cart)= 0.00006877 RMS(Int)= 0.03604973 Iteration 8 RMS(Cart)= 0.00006722 RMS(Int)= 0.03554382 Iteration 9 RMS(Cart)= 0.00006587 RMS(Int)= 0.03504844 Iteration 10 RMS(Cart)= 0.00006465 RMS(Int)= 0.03456248 Iteration 11 RMS(Cart)= 0.00006355 RMS(Int)= 0.03408510 Iteration 12 RMS(Cart)= 0.00006253 RMS(Int)= 0.03361561 Iteration 13 RMS(Cart)= 0.00006158 RMS(Int)= 0.03315370 Iteration 14 RMS(Cart)= 0.00006001 RMS(Int)= 0.03270378 Iteration 15 RMS(Cart)= 0.00005810 RMS(Int)= 0.03226828 Iteration 16 RMS(Cart)= 0.00005628 RMS(Int)= 0.03184648 Iteration 17 RMS(Cart)= 0.00005455 RMS(Int)= 0.03143770 Iteration 18 RMS(Cart)= 0.00005291 RMS(Int)= 0.03104130 Iteration 19 RMS(Cart)= 0.00005135 RMS(Int)= 0.03065668 Iteration 20 RMS(Cart)= 0.00004986 RMS(Int)= 0.03028330 Iteration 21 RMS(Cart)= 0.00004844 RMS(Int)= 0.02992062 Iteration 22 RMS(Cart)= 0.00004708 RMS(Int)= 0.02956818 Iteration 23 RMS(Cart)= 0.00004578 RMS(Int)= 0.02922550 Iteration 24 RMS(Cart)= 0.00004455 RMS(Int)= 0.02889217 Iteration 25 RMS(Cart)= 0.00004336 RMS(Int)= 0.02856778 Iteration 26 RMS(Cart)= 0.00004222 RMS(Int)= 0.02825195 Iteration 27 RMS(Cart)= 0.00004114 RMS(Int)= 0.02794432 Iteration 28 RMS(Cart)= 0.00004009 RMS(Int)= 0.02764456 Iteration 29 RMS(Cart)= 0.00003909 RMS(Int)= 0.02735235 Iteration 30 RMS(Cart)= 0.00003813 RMS(Int)= 0.02706738 Iteration 31 RMS(Cart)= 0.00003721 RMS(Int)= 0.02678938 Iteration 32 RMS(Cart)= 0.00003632 RMS(Int)= 0.02651807 Iteration 33 RMS(Cart)= 0.00003547 RMS(Int)= 0.02625321 Iteration 34 RMS(Cart)= 0.00003464 RMS(Int)= 0.02599454 Iteration 35 RMS(Cart)= 0.00003385 RMS(Int)= 0.02574184 Iteration 36 RMS(Cart)= 0.00003309 RMS(Int)= 0.02549489 Iteration 37 RMS(Cart)= 0.00003236 RMS(Int)= 0.02525348 Iteration 38 RMS(Cart)= 0.00003165 RMS(Int)= 0.02501742 Iteration 39 RMS(Cart)= 0.00003096 RMS(Int)= 0.02478652 Iteration 40 RMS(Cart)= 0.00003030 RMS(Int)= 0.02456059 Iteration 41 RMS(Cart)= 0.00002967 RMS(Int)= 0.02433947 Iteration 42 RMS(Cart)= 0.00002905 RMS(Int)= 0.02412300 Iteration 43 RMS(Cart)= 0.00002846 RMS(Int)= 0.02391102 Iteration 44 RMS(Cart)= 0.00002788 RMS(Int)= 0.02370338 Iteration 45 RMS(Cart)= 0.00002733 RMS(Int)= 0.02349994 Iteration 46 RMS(Cart)= 0.00002679 RMS(Int)= 0.02330057 Iteration 47 RMS(Cart)= 0.00002627 RMS(Int)= 0.02310512 Iteration 48 RMS(Cart)= 0.00002576 RMS(Int)= 0.02291349 Iteration 49 RMS(Cart)= 0.00002527 RMS(Int)= 0.02272555 Iteration 50 RMS(Cart)= 0.00002480 RMS(Int)= 0.02254118 Iteration 51 RMS(Cart)= 0.00002434 RMS(Int)= 0.02236028 Iteration 52 RMS(Cart)= 0.00002390 RMS(Int)= 0.02218274 Iteration 53 RMS(Cart)= 0.00002347 RMS(Int)= 0.02200846 Iteration 54 RMS(Cart)= 0.00002305 RMS(Int)= 0.02183733 Iteration 55 RMS(Cart)= 0.00002264 RMS(Int)= 0.02166928 Iteration 56 RMS(Cart)= 0.00002225 RMS(Int)= 0.02150420 Iteration 57 RMS(Cart)= 0.00002187 RMS(Int)= 0.02134201 Iteration 58 RMS(Cart)= 0.00002150 RMS(Int)= 0.02118262 Iteration 59 RMS(Cart)= 0.00002114 RMS(Int)= 0.02102596 Iteration 60 RMS(Cart)= 0.00002079 RMS(Int)= 0.02087194 Iteration 61 RMS(Cart)= 0.00002045 RMS(Int)= 0.02072050 Iteration 62 RMS(Cart)= 0.00002012 RMS(Int)= 0.02057154 Iteration 63 RMS(Cart)= 0.00001980 RMS(Int)= 0.02042501 Iteration 64 RMS(Cart)= 0.00001948 RMS(Int)= 0.02028084 Iteration 65 RMS(Cart)= 0.00001918 RMS(Int)= 0.02013896 Iteration 66 RMS(Cart)= 0.00001889 RMS(Int)= 0.01999929 Iteration 67 RMS(Cart)= 0.00001860 RMS(Int)= 0.01986179 Iteration 68 RMS(Cart)= 0.00001833 RMS(Int)= 0.01972638 Iteration 69 RMS(Cart)= 0.00001806 RMS(Int)= 0.01959300 Iteration 70 RMS(Cart)= 0.00001780 RMS(Int)= 0.01946160 Iteration 71 RMS(Cart)= 0.00001755 RMS(Int)= 0.01933212 Iteration 72 RMS(Cart)= 0.00001730 RMS(Int)= 0.01920450 Iteration 73 RMS(Cart)= 0.00001706 RMS(Int)= 0.01907868 Iteration 74 RMS(Cart)= 0.00001683 RMS(Int)= 0.01895460 Iteration 75 RMS(Cart)= 0.00001661 RMS(Int)= 0.01883220 Iteration 76 RMS(Cart)= 0.00001640 RMS(Int)= 0.01871144 Iteration 77 RMS(Cart)= 0.00001619 RMS(Int)= 0.01859225 Iteration 78 RMS(Cart)= 0.00001599 RMS(Int)= 0.01847457 Iteration 79 RMS(Cart)= 0.00001580 RMS(Int)= 0.01835835 Iteration 80 RMS(Cart)= 0.00001562 RMS(Int)= 0.01824352 Iteration 81 RMS(Cart)= 0.00001545 RMS(Int)= 0.01813001 Iteration 82 RMS(Cart)= 0.00001528 RMS(Int)= 0.01801776 Iteration 83 RMS(Cart)= 0.00001513 RMS(Int)= 0.01790669 Iteration 84 RMS(Cart)= 0.00001498 RMS(Int)= 0.01779672 Iteration 85 RMS(Cart)= 0.00001485 RMS(Int)= 0.01768777 Iteration 86 RMS(Cart)= 0.00001474 RMS(Int)= 0.01757972 Iteration 87 RMS(Cart)= 0.00001464 RMS(Int)= 0.01747246 Iteration 88 RMS(Cart)= 0.00001455 RMS(Int)= 0.01736586 Iteration 89 RMS(Cart)= 0.00001450 RMS(Int)= 0.01725973 Iteration 90 RMS(Cart)= 0.00001447 RMS(Int)= 0.01715386 Iteration 91 RMS(Cart)= 0.00001448 RMS(Int)= 0.01704797 Iteration 92 RMS(Cart)= 0.00001454 RMS(Int)= 0.01694166 Iteration 93 RMS(Cart)= 0.00001468 RMS(Int)= 0.01683440 Iteration 94 RMS(Cart)= 0.00001493 RMS(Int)= 0.01672535 Iteration 95 RMS(Cart)= 0.00001537 RMS(Int)= 0.01661318 Iteration 96 RMS(Cart)= 0.00001613 RMS(Int)= 0.01649553 Iteration 97 RMS(Cart)= 0.00001753 RMS(Int)= 0.01636779 Iteration 98 RMS(Cart)= 0.00002035 RMS(Int)= 0.01621961 Iteration 99 RMS(Cart)= 0.00002685 RMS(Int)= 0.01602426 Iteration100 RMS(Cart)= 0.00004408 RMS(Int)= 0.01570401 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 9.70D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.02113408 RMS(Int)= 0.06246273 Iteration 2 RMS(Cart)= 0.00374358 RMS(Int)= 0.03373409 Iteration 3 RMS(Cart)= 0.00009693 RMS(Int)= 0.03295777 Iteration 4 RMS(Cart)= 0.00010491 RMS(Int)= 0.03211779 Iteration 5 RMS(Cart)= 0.00011377 RMS(Int)= 0.03120707 Iteration 6 RMS(Cart)= 0.00013376 RMS(Int)= 0.03013661 Iteration 7 RMS(Cart)= 0.00018083 RMS(Int)= 0.02868972 Iteration 8 RMS(Cart)= 0.00030234 RMS(Int)= 0.02627073 Iteration 9 RMS(Cart)= 0.00065695 RMS(Int)= 0.02101555 Iteration 10 RMS(Cart)= 0.00158117 RMS(Int)= 0.00886724 Iteration 11 RMS(Cart)= 0.00098455 RMS(Int)= 0.00448589 Iteration 12 RMS(Cart)= 0.00023897 RMS(Int)= 0.00448094 Iteration 13 RMS(Cart)= 0.00000266 RMS(Int)= 0.00448090 Iteration 14 RMS(Cart)= 0.00000019 RMS(Int)= 0.00448090 ITry= 4 IFail=0 DXMaxC= 9.26D-02 DCOld= 1.00D+10 DXMaxT= 1.74D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67266 -0.00288 -0.00910 -0.00852 -0.01923 2.65343 R2 2.63078 0.00161 0.00216 0.00353 0.00463 2.63540 R3 2.79437 -0.00107 -0.00946 -0.00741 -0.01664 2.77773 R4 2.63081 0.00170 0.00228 0.00324 0.00456 2.63537 R5 2.78982 0.00051 -0.01360 -0.00881 -0.02127 2.76856 R6 2.65072 0.00012 -0.00396 -0.00396 -0.00673 2.64399 R7 2.05605 0.00019 0.00023 0.00025 0.00041 2.05646 R8 2.63663 0.00082 0.00241 0.00317 0.00462 2.64125 R9 2.05820 0.00007 -0.00048 -0.00045 -0.00080 2.05740 R10 2.65200 -0.00058 -0.00231 -0.00315 -0.00453 2.64747 R11 2.05809 0.00008 -0.00047 -0.00034 -0.00071 2.05739 R12 2.05566 0.00027 -0.00037 0.00004 -0.00034 2.05532 R13 2.09040 0.00105 -0.01100 -0.00633 -0.01542 2.07498 R14 3.45327 0.00618 0.03191 0.03298 0.05795 3.51122 R15 2.09274 0.00021 -0.00505 -0.00383 -0.00773 2.08501 R16 2.09173 0.00069 -0.00895 -0.00587 -0.01306 2.07867 R17 3.46481 0.00292 0.03609 0.03020 0.06018 3.52499 R18 2.08953 0.00070 -0.00577 -0.00310 -0.00794 2.08158 R19 2.80675 0.00167 0.00108 -0.00449 -0.00206 2.80469 R20 2.79330 0.00776 -0.02652 -0.01441 -0.03661 2.75669 A1 2.09759 0.00061 -0.00287 -0.00183 -0.00354 2.09406 A2 2.00133 -0.00222 0.01167 0.00672 0.01412 2.01545 A3 2.18420 0.00160 -0.00880 -0.00506 -0.01142 2.17278 A4 2.09905 0.00015 0.00167 0.00148 0.00330 2.10236 A5 2.00080 -0.00205 0.01037 0.00628 0.01312 2.01392 A6 2.18332 0.00189 -0.01205 -0.00779 -0.01650 2.16682 A7 2.08313 -0.00040 0.00200 0.00096 0.00238 2.08551 A8 2.10236 0.00020 -0.00536 -0.00412 -0.00810 2.09426 A9 2.09769 0.00020 0.00336 0.00316 0.00572 2.10341 A10 2.10142 0.00002 -0.00268 -0.00167 -0.00416 2.09726 A11 2.08602 0.00009 0.00309 0.00261 0.00507 2.09109 A12 2.09574 -0.00011 -0.00041 -0.00094 -0.00091 2.09483 A13 2.10194 -0.00005 -0.00117 -0.00072 -0.00200 2.09994 A14 2.09504 0.00002 -0.00194 -0.00191 -0.00312 2.09192 A15 2.08621 0.00003 0.00311 0.00263 0.00511 2.09132 A16 2.08320 -0.00034 0.00303 0.00178 0.00395 2.08715 A17 2.10219 0.00023 -0.00550 -0.00419 -0.00827 2.09391 A18 2.09780 0.00011 0.00248 0.00241 0.00432 2.10213 A19 1.98004 -0.00329 0.01346 0.00677 0.02017 2.00020 A20 1.90167 0.00634 -0.00794 -0.00002 -0.00254 1.89913 A21 1.97305 -0.00109 0.02817 0.02073 0.03717 2.01022 A22 1.91817 -0.00172 -0.00578 -0.00974 -0.01693 1.90124 A23 1.77992 0.00106 -0.00947 -0.00728 -0.01506 1.76486 A24 1.90763 -0.00186 -0.01941 -0.01201 -0.02692 1.88070 A25 1.97916 -0.00121 0.02215 0.01459 0.02921 2.00837 A26 1.90050 0.00655 -0.00740 0.00110 -0.00147 1.89903 A27 1.97475 -0.00297 0.01729 0.01038 0.02432 1.99906 A28 1.91134 -0.00223 -0.00768 -0.00651 -0.01485 1.89648 A29 1.78211 0.00107 -0.00919 -0.00738 -0.01474 1.76737 A30 1.91276 -0.00180 -0.01615 -0.01383 -0.02656 1.88620 A31 1.61633 -0.00858 -0.00499 -0.01172 -0.02118 1.59514 A32 3.13758 -0.02531 -0.00052 -0.00017 0.00329 3.14087 A33 1.51414 0.00592 -0.00668 -0.01821 -0.04055 1.47359 A34 1.52129 -0.01653 0.00448 0.01157 0.02445 1.54574 A35 3.11580 -0.00616 -0.02706 -0.05801 -0.06844 3.04736 A36 1.63144 0.01926 0.00720 0.01839 0.03728 1.66872 D1 -0.00855 -0.00020 -0.00325 0.00118 -0.00175 -0.01030 D2 3.12767 0.00003 -0.00822 -0.00377 -0.00997 3.11770 D3 -3.13913 0.00013 0.01986 0.01711 0.03077 -3.10836 D4 -0.00292 0.00036 0.01489 0.01215 0.02256 0.01964 D5 0.00905 0.00016 0.00661 0.00186 0.00697 0.01602 D6 -3.13233 0.00010 0.00594 0.00136 0.00596 -3.12637 D7 3.13841 -0.00024 -0.01922 -0.01576 -0.02847 3.10994 D8 -0.00297 -0.00030 -0.01988 -0.01626 -0.02949 -0.03246 D9 2.20283 -0.00025 -0.02523 -0.03315 -0.04459 2.15824 D10 0.06001 -0.00045 -0.02125 -0.02524 -0.03469 0.02532 D11 -2.06457 -0.00187 -0.00981 -0.02374 -0.02324 -2.08781 D12 -0.92713 0.00011 -0.00075 -0.01634 -0.01048 -0.93760 D13 -3.06995 -0.00009 0.00324 -0.00843 -0.00058 -3.07053 D14 1.08866 -0.00151 0.01467 -0.00693 0.01087 1.09953 D15 0.00246 0.00013 -0.00104 -0.00271 -0.00293 -0.00047 D16 -3.13953 0.00011 -0.00143 -0.00307 -0.00358 3.14008 D17 -3.13316 -0.00011 0.00447 0.00274 0.00594 -3.12722 D18 0.00803 -0.00013 0.00408 0.00238 0.00529 0.01332 D19 -2.18798 -0.00122 -0.00128 0.00446 0.00124 -2.18675 D20 -0.05540 -0.00013 -0.00145 0.00679 0.00098 -0.05442 D21 2.07604 0.00028 -0.01569 -0.00313 -0.01784 2.05820 D22 0.94794 -0.00098 -0.00652 -0.00073 -0.00725 0.94069 D23 3.08052 0.00010 -0.00669 0.00159 -0.00751 3.07301 D24 -1.07123 0.00051 -0.02093 -0.00832 -0.02632 -1.09755 D25 0.00298 -0.00001 0.00191 0.00124 0.00239 0.00537 D26 -3.14031 -0.00002 0.00074 0.00005 0.00070 -3.13962 D27 -3.13822 0.00001 0.00230 0.00160 0.00305 -3.13517 D28 0.00168 0.00000 0.00113 0.00041 0.00135 0.00303 D29 -0.00242 -0.00003 0.00151 0.00182 0.00287 0.00044 D30 3.13732 0.00000 -0.00092 0.00028 -0.00030 3.13702 D31 3.14088 -0.00002 0.00269 0.00301 0.00456 -3.13775 D32 -0.00256 0.00000 0.00026 0.00148 0.00139 -0.00117 D33 -0.00363 -0.00004 -0.00577 -0.00335 -0.00754 -0.01117 D34 3.13775 0.00002 -0.00510 -0.00285 -0.00652 3.13123 D35 3.13980 -0.00006 -0.00335 -0.00182 -0.00437 3.13543 D36 -0.00201 0.00000 -0.00269 -0.00132 -0.00335 -0.00535 D37 -0.07667 0.00056 0.01767 0.02493 0.03009 -0.04658 D38 -0.20065 -0.00084 0.00391 -0.01610 -0.00533 -0.20598 D39 3.04161 -0.00500 -0.00677 -0.02513 -0.00649 3.03512 D40 -2.25620 0.00153 0.01005 0.02297 0.01784 -2.23836 D41 -2.38017 0.00013 -0.00371 -0.01806 -0.01759 -2.39776 D42 0.86209 -0.00403 -0.01439 -0.02709 -0.01875 0.84334 D43 2.08715 0.00214 0.03486 0.04288 0.05701 2.14416 D44 1.96318 0.00074 0.02110 0.00185 0.02159 1.98476 D45 -1.07775 -0.00341 0.01042 -0.00718 0.02043 -1.05732 D46 0.07521 -0.00040 -0.00976 -0.01863 -0.01866 0.05655 D47 -3.06688 -0.00354 -0.00987 -0.01882 -0.01828 -3.08515 D48 -1.04917 -0.00026 0.28485 0.19369 0.42020 -0.62897 D49 2.24831 0.00098 0.00794 -0.00396 0.00699 2.25530 D50 -0.89378 -0.00216 0.00783 -0.00415 0.00737 -0.88641 D51 1.12392 0.00112 0.30255 0.20836 0.44585 1.56977 D52 -2.09331 0.00015 -0.01573 -0.02324 -0.03061 -2.12392 D53 1.04778 -0.00299 -0.01584 -0.02342 -0.03022 1.01756 D54 3.06549 0.00029 0.27888 0.18908 0.40825 -2.80944 Item Value Threshold Converged? Maximum Force 0.025311 0.000450 NO RMS Force 0.004042 0.000300 NO Maximum Displacement 0.092580 0.001800 NO RMS Displacement 0.020195 0.001200 NO Predicted change in Energy=-5.488892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082541 0.991133 -0.598441 2 6 0 0.321524 0.998852 -0.587095 3 6 0 1.021970 2.204601 -0.606889 4 6 0 0.314874 3.411490 -0.638815 5 6 0 -1.082798 3.406658 -0.644245 6 6 0 -1.785931 2.195203 -0.617268 7 6 0 -1.708083 -0.337335 -0.531333 8 6 0 0.956561 -0.320431 -0.535951 9 1 0 2.110146 2.201806 -0.596479 10 1 0 0.856462 4.355797 -0.656245 11 1 0 -1.628007 4.348805 -0.664824 12 1 0 -2.873531 2.189279 -0.611717 13 1 0 -2.410272 -0.470400 0.302270 14 1 0 1.670592 -0.462380 0.288657 15 16 0 -0.372419 -1.622854 -0.405534 16 8 0 0.695213 -2.648961 -0.305294 17 8 0 -1.481592 -2.552981 -0.224895 18 1 0 -2.347185 -0.599217 -1.391754 19 1 0 1.585062 -0.559727 -1.408354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404133 0.000000 3 C 2.429309 1.394578 0.000000 4 C 2.795090 2.413202 1.399137 0.000000 5 C 2.415959 2.787996 2.424126 1.397691 0.000000 6 C 1.394595 2.423537 2.807935 2.427591 1.400980 7 C 1.469910 2.430599 3.730997 4.261174 3.797528 8 C 2.425293 1.465058 2.526875 3.788084 4.249931 9 H 3.414526 2.155540 1.088229 2.165209 3.413040 10 H 3.883817 3.400003 2.158118 1.088731 2.159106 11 H 3.402337 3.876713 3.409303 2.157319 1.088723 12 H 2.154849 3.409707 3.895534 3.414742 2.165593 13 H 2.170306 3.226822 4.445502 4.835404 4.205907 14 H 3.237188 2.173045 2.887127 4.207737 4.839517 15 S 2.715588 2.718062 4.078514 5.086395 5.085039 16 O 4.061605 3.677716 4.873889 6.081526 6.320343 17 O 3.586018 3.999741 5.389650 6.242879 5.987670 18 H 2.181257 3.212991 4.452933 4.872294 4.266670 19 H 3.190178 2.167986 2.932734 4.239827 4.840822 6 7 8 9 10 6 C 0.000000 7 C 2.535192 0.000000 8 C 3.722404 2.664702 0.000000 9 H 3.896138 4.585886 2.774185 0.000000 10 H 3.413491 5.349577 4.678846 2.492985 0.000000 11 H 2.159908 4.688725 5.338386 4.311388 2.484494 12 H 1.087631 2.783615 4.579737 4.983716 4.313771 13 H 2.888043 1.098030 3.472848 5.327534 5.906139 14 H 4.453201 3.479003 1.099986 2.841577 4.976995 15 S 4.076814 1.858059 1.865342 4.563728 6.108786 16 O 5.451544 3.342236 2.354476 5.061300 7.015397 17 O 4.774079 2.248174 3.320486 5.970482 7.306419 18 H 2.953577 1.103340 3.424158 5.324095 5.946132 19 H 4.424822 3.415176 1.101527 2.925905 5.025824 11 12 13 14 15 11 H 0.000000 12 H 2.493532 0.000000 13 H 4.977142 2.850241 0.000000 14 H 5.910785 5.337698 4.080895 0.000000 15 S 6.107737 4.564037 2.445810 2.449999 0.000000 16 O 7.382096 6.019834 3.841784 2.466835 1.484177 17 O 6.917342 4.957435 2.340405 3.817147 1.458777 18 H 5.052579 2.942993 1.700085 4.357182 2.433139 19 H 5.913572 5.298181 4.347057 1.701951 2.442871 16 17 18 19 16 O 0.000000 17 O 2.180403 0.000000 18 H 3.825969 2.434750 0.000000 19 H 2.524573 3.844217 3.932481 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.783515 -0.700079 0.056831 2 6 0 0.789033 0.703898 0.036687 3 6 0 1.993129 1.405341 -0.017892 4 6 0 3.200599 0.699343 -0.052039 5 6 0 3.197612 -0.698275 -0.038008 6 6 0 1.987405 -1.402452 0.009750 7 6 0 -0.545926 -1.326994 0.070872 8 6 0 -0.531680 1.337641 0.058619 9 1 0 1.988549 2.493433 -0.034607 10 1 0 4.143730 1.241723 -0.092819 11 1 0 4.139952 -1.242654 -0.069040 12 1 0 1.982352 -2.490070 0.011035 13 1 0 -0.726506 -2.034282 -0.749374 14 1 0 -0.722147 2.046595 -0.760572 15 16 0 -1.838039 0.006938 0.012137 16 8 0 -2.869400 1.073190 -0.034583 17 8 0 -2.775893 -1.103988 -0.107456 18 1 0 -0.756603 -1.961105 0.948869 19 1 0 -0.720492 1.971199 0.939707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7089641 0.6537759 0.5304061 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 338.4162656260 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.000127 -0.001002 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169922736741E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008274210 0.003185134 0.002221205 2 6 0.006693494 0.003874265 0.000009606 3 6 0.001943425 0.002395474 -0.000438773 4 6 -0.000051696 0.000295827 -0.000081693 5 6 -0.000825638 -0.000561608 0.000117863 6 6 -0.001321314 0.003402558 -0.001115818 7 6 0.016082171 0.005023099 -0.008589859 8 6 -0.014458262 -0.012718565 -0.001333679 9 1 0.000160327 0.000539582 -0.000018633 10 1 0.000049253 0.000110665 -0.000019765 11 1 -0.000299988 -0.000012619 -0.000013182 12 1 -0.000469468 0.000557404 -0.000144351 13 1 -0.001773430 0.001282559 0.004723022 14 1 0.001008184 0.001458247 0.003691993 15 16 0.010446049 -0.023809897 0.011889476 16 8 0.011733779 0.017631979 -0.006920558 17 8 -0.020803264 -0.006938248 0.001331080 18 1 -0.000700555 0.002953173 -0.002349150 19 1 0.000861142 0.001330971 -0.002958783 ------------------------------------------------------------------- Cartesian Forces: Max 0.023809897 RMS 0.006966532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025151973 RMS 0.004688033 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.44D-04 DEPred=-5.49D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-01 DXNew= 2.9182D+00 2.2945D+00 Trust test= 1.36D+00 RLast= 7.65D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00195 0.01650 0.01678 0.01948 Eigenvalues --- 0.02085 0.02128 0.02133 0.02186 0.02219 Eigenvalues --- 0.02240 0.03690 0.05398 0.06517 0.07533 Eigenvalues --- 0.07649 0.08395 0.10528 0.11050 0.11209 Eigenvalues --- 0.15282 0.15997 0.16000 0.16003 0.16484 Eigenvalues --- 0.22002 0.22580 0.24117 0.24685 0.30182 Eigenvalues --- 0.33654 0.33656 0.33803 0.33810 0.34581 Eigenvalues --- 0.35350 0.36542 0.37229 0.37243 0.37353 Eigenvalues --- 0.38281 0.41921 0.43876 0.46059 0.46802 Eigenvalues --- 0.47687 0.48688 0.61939 0.98039 1.24351 Eigenvalues --- 25.21993 RFO step: Lambda=-9.49136528D-04 EMin= 9.07750035D-08 Quartic linear search produced a step of -0.20003. Iteration 1 RMS(Cart)= 0.00448104 RMS(Int)= 0.00107687 Iteration 2 RMS(Cart)= 0.00004532 RMS(Int)= 0.00076837 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00076837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65343 0.00142 0.00385 0.00161 0.00609 2.65952 R2 2.63540 0.00331 -0.00093 0.00369 0.00277 2.63817 R3 2.77773 0.00088 0.00333 -0.00196 0.00167 2.77940 R4 2.63537 0.00347 -0.00091 0.00377 0.00286 2.63823 R5 2.76856 0.00550 0.00425 0.00164 0.00611 2.77467 R6 2.64399 0.00145 0.00135 -0.00117 0.00017 2.64415 R7 2.05646 0.00016 -0.00008 0.00025 0.00017 2.05663 R8 2.64125 0.00157 -0.00092 0.00278 0.00186 2.64311 R9 2.05740 0.00012 0.00016 0.00002 0.00018 2.05758 R10 2.64747 -0.00058 0.00091 -0.00215 -0.00124 2.64623 R11 2.05739 0.00014 0.00014 0.00010 0.00025 2.05763 R12 2.05532 0.00047 0.00007 0.00050 0.00057 2.05589 R13 2.07498 0.00456 0.00309 -0.00044 0.00265 2.07762 R14 3.51122 0.00622 -0.01159 0.01706 0.00502 3.51625 R15 2.08501 0.00154 0.00155 -0.00113 0.00042 2.08543 R16 2.07867 0.00323 0.00261 -0.00066 0.00195 2.08063 R17 3.52499 -0.00544 -0.01204 0.00633 -0.00615 3.51884 R18 2.08158 0.00255 0.00159 -0.00004 0.00155 2.08313 R19 2.80469 -0.00422 0.00041 -0.01071 -0.01030 2.79439 R20 2.75669 0.02041 0.00732 0.00896 0.01628 2.77297 A1 2.09406 0.00122 0.00071 0.00027 0.00086 2.09492 A2 2.01545 -0.00572 -0.00282 -0.00298 -0.00547 2.00998 A3 2.17278 0.00451 0.00228 0.00284 0.00494 2.17772 A4 2.10236 -0.00078 -0.00066 -0.00042 -0.00116 2.10119 A5 2.01392 -0.00422 -0.00263 -0.00145 -0.00382 2.01010 A6 2.16682 0.00501 0.00330 0.00186 0.00500 2.17182 A7 2.08551 -0.00102 -0.00048 -0.00083 -0.00126 2.08426 A8 2.09426 0.00107 0.00162 -0.00010 0.00150 2.09576 A9 2.10341 -0.00004 -0.00114 0.00092 -0.00024 2.10317 A10 2.09726 0.00106 0.00083 0.00099 0.00186 2.09912 A11 2.09109 -0.00052 -0.00101 0.00036 -0.00068 2.09041 A12 2.09483 -0.00054 0.00018 -0.00134 -0.00118 2.09365 A13 2.09994 0.00062 0.00040 0.00071 0.00115 2.10109 A14 2.09192 -0.00003 0.00062 -0.00098 -0.00038 2.09153 A15 2.09132 -0.00058 -0.00102 0.00028 -0.00076 2.09055 A16 2.08715 -0.00109 -0.00079 -0.00068 -0.00141 2.08574 A17 2.09391 0.00112 0.00165 -0.00039 0.00124 2.09515 A18 2.10213 -0.00003 -0.00086 0.00106 0.00017 2.10229 A19 2.00020 -0.00451 -0.00403 -0.00163 -0.00615 1.99406 A20 1.89913 0.00890 0.00051 0.00722 0.00693 1.90605 A21 2.01022 -0.00391 -0.00744 0.00226 -0.00421 2.00600 A22 1.90124 -0.00231 0.00339 -0.00442 -0.00026 1.90097 A23 1.76486 0.00223 0.00301 -0.00054 0.00253 1.76738 A24 1.88070 -0.00099 0.00539 -0.00409 0.00109 1.88180 A25 2.00837 -0.00334 -0.00584 -0.00040 -0.00572 2.00265 A26 1.89903 0.00967 0.00029 0.00810 0.00764 1.90667 A27 1.99906 -0.00468 -0.00486 0.00006 -0.00489 1.99418 A28 1.89648 -0.00295 0.00297 -0.00318 0.00024 1.89672 A29 1.76737 0.00233 0.00295 -0.00032 0.00266 1.77004 A30 1.88620 -0.00178 0.00531 -0.00552 -0.00012 1.88608 A31 1.59514 -0.00867 0.00424 -0.01073 -0.00536 1.58979 A32 3.14087 -0.02515 -0.00066 -0.00047 -0.00169 3.13918 A33 1.47359 0.00635 0.00811 -0.00941 0.00180 1.47539 A34 1.54574 -0.01617 -0.00489 0.01027 0.00368 1.54942 A35 3.04736 -0.00302 0.01369 -0.01342 0.00096 3.04832 A36 1.66872 0.01868 -0.00746 0.00987 -0.00011 1.66861 D1 -0.01030 -0.00009 0.00035 0.00365 0.00387 -0.00643 D2 3.11770 0.00033 0.00199 0.00286 0.00468 3.12238 D3 -3.10836 -0.00052 -0.00616 0.00056 -0.00532 -3.11369 D4 0.01964 -0.00010 -0.00451 -0.00022 -0.00451 0.01513 D5 0.01602 -0.00003 -0.00140 -0.00325 -0.00447 0.01155 D6 -3.12637 -0.00010 -0.00119 -0.00415 -0.00518 -3.13155 D7 3.10994 0.00016 0.00570 -0.00003 0.00537 3.11531 D8 -0.03246 0.00009 0.00590 -0.00093 0.00467 -0.02779 D9 2.15824 0.00102 0.00892 -0.00285 0.00531 2.16355 D10 0.02532 0.00041 0.00694 -0.00144 0.00470 0.03001 D11 -2.08781 -0.00235 0.00465 -0.00311 0.00093 -2.08688 D12 -0.93760 0.00068 0.00210 -0.00601 -0.00424 -0.94185 D13 -3.07053 0.00007 0.00012 -0.00460 -0.00486 -3.07539 D14 1.09953 -0.00269 -0.00217 -0.00627 -0.00862 1.09090 D15 -0.00047 0.00014 0.00059 -0.00162 -0.00102 -0.00149 D16 3.14008 0.00014 0.00072 -0.00101 -0.00029 3.13978 D17 -3.12722 -0.00023 -0.00119 -0.00074 -0.00184 -3.12906 D18 0.01332 -0.00023 -0.00106 -0.00013 -0.00111 0.01222 D19 -2.18675 -0.00184 -0.00025 -0.00027 -0.00040 -2.18715 D20 -0.05442 -0.00060 -0.00020 0.00150 0.00176 -0.05266 D21 2.05820 0.00109 0.00357 0.00041 0.00395 2.06214 D22 0.94069 -0.00146 0.00145 -0.00111 0.00039 0.94108 D23 3.07301 -0.00022 0.00150 0.00067 0.00255 3.07556 D24 -1.09755 0.00147 0.00527 -0.00043 0.00474 -1.09282 D25 0.00537 -0.00007 -0.00048 -0.00076 -0.00117 0.00420 D26 -3.13962 -0.00002 -0.00014 0.00046 0.00033 -3.13928 D27 -3.13517 -0.00008 -0.00061 -0.00137 -0.00191 -3.13708 D28 0.00303 -0.00002 -0.00027 -0.00015 -0.00040 0.00263 D29 0.00044 -0.00004 -0.00057 0.00114 0.00054 0.00099 D30 3.13702 0.00007 0.00006 0.00217 0.00216 3.13918 D31 -3.13775 -0.00009 -0.00091 -0.00009 -0.00096 -3.13871 D32 -0.00117 0.00001 -0.00028 0.00094 0.00065 -0.00052 D33 -0.01117 0.00010 0.00151 0.00088 0.00229 -0.00888 D34 3.13123 0.00017 0.00131 0.00178 0.00300 3.13422 D35 3.13543 -0.00001 0.00087 -0.00015 0.00068 3.13611 D36 -0.00535 0.00006 0.00067 0.00076 0.00139 -0.00397 D37 -0.04658 -0.00053 -0.00602 0.00210 -0.00298 -0.04956 D38 -0.20598 -0.00048 0.00107 0.00034 0.00100 -0.20498 D39 3.03512 -0.00245 0.00130 0.00549 0.00333 3.03845 D40 -2.23836 0.00070 -0.00357 0.00227 0.00027 -2.23810 D41 -2.39776 0.00076 0.00352 0.00050 0.00424 -2.39351 D42 0.84334 -0.00121 0.00375 0.00566 0.00658 0.84992 D43 2.14416 -0.00034 -0.01140 0.00684 -0.00304 2.14112 D44 1.98476 -0.00028 -0.00432 0.00507 0.00094 1.98570 D45 -1.05732 -0.00225 -0.00409 0.01023 0.00327 -1.05405 D46 0.05655 0.00054 0.00373 -0.00219 0.00074 0.05729 D47 -3.08515 -0.00346 0.00366 -0.00227 0.00048 -3.08467 D48 -0.62897 0.00003 -0.08405 0.16093 0.07688 -0.55209 D49 2.25530 0.00083 -0.00140 0.00058 -0.00115 2.25415 D50 -0.88641 -0.00316 -0.00147 0.00050 -0.00141 -0.88782 D51 1.56977 0.00032 -0.08919 0.16370 0.07499 1.64476 D52 -2.12392 0.00131 0.00612 -0.00386 0.00197 -2.12195 D53 1.01756 -0.00269 0.00605 -0.00394 0.00171 1.01927 D54 -2.80944 0.00080 -0.08167 0.15926 0.07811 -2.73133 Item Value Threshold Converged? Maximum Force 0.025152 0.000450 NO RMS Force 0.004688 0.000300 NO Maximum Displacement 0.024069 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-4.790814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084093 0.993639 -0.592719 2 6 0 0.323223 1.000225 -0.584456 3 6 0 1.023969 2.207501 -0.606918 4 6 0 0.314839 3.413279 -0.639588 5 6 0 -1.083818 3.408748 -0.644572 6 6 0 -1.788280 2.198869 -0.615757 7 6 0 -1.703631 -0.338825 -0.529852 8 6 0 0.953627 -0.324904 -0.534452 9 1 0 2.112258 2.206722 -0.598696 10 1 0 0.855568 4.358139 -0.659407 11 1 0 -1.628521 4.351277 -0.667793 12 1 0 -2.876195 2.194208 -0.612690 13 1 0 -2.406796 -0.470954 0.304921 14 1 0 1.668594 -0.464244 0.291171 15 16 0 -0.368945 -1.629226 -0.404363 16 8 0 0.694193 -2.652253 -0.305436 17 8 0 -1.485443 -2.565718 -0.232154 18 1 0 -2.342164 -0.596189 -1.392339 19 1 0 1.581660 -0.560958 -1.409106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407356 0.000000 3 C 2.432610 1.396089 0.000000 4 C 2.795329 2.413698 1.399226 0.000000 5 C 2.415666 2.790047 2.426352 1.398673 0.000000 6 C 1.396062 2.428203 2.812276 2.428676 1.400323 7 C 1.470795 2.429850 3.732227 4.261988 3.800215 8 C 2.427809 1.468291 2.534417 3.793826 4.254817 9 H 3.418811 2.157889 1.088320 2.165217 3.414949 10 H 3.884146 3.400675 2.157860 1.088825 2.159348 11 H 3.402318 3.878890 3.411039 2.158074 1.088852 12 H 2.157172 3.415064 3.900191 3.416073 2.165350 13 H 2.168025 3.226200 4.446990 4.835976 4.207600 14 H 3.237896 2.172882 2.891423 4.211193 4.842670 15 S 2.725131 2.724985 4.086773 5.094090 5.094107 16 O 4.066615 3.681857 4.880251 6.086563 6.325510 17 O 3.600015 4.013893 5.405665 6.257429 6.002136 18 H 2.179378 3.210218 4.450665 4.868484 4.264049 19 H 3.192100 2.168180 2.935794 4.241645 4.842298 6 7 8 9 10 6 C 0.000000 7 C 2.540558 0.000000 8 C 3.727478 2.657299 0.000000 9 H 3.900583 4.587543 2.784902 0.000000 10 H 3.413837 5.350491 4.685735 2.492298 0.000000 11 H 2.158955 4.692730 5.343401 4.312460 2.484113 12 H 1.087930 2.792494 4.584712 4.988488 4.314028 13 H 2.891049 1.099430 3.466745 5.329946 5.907037 14 H 4.456979 3.472997 1.101020 2.850046 4.981966 15 S 4.088216 1.860718 1.862089 4.572595 6.116618 16 O 5.458237 3.339442 2.352936 5.070162 7.021177 17 O 4.789588 2.257274 3.325913 5.987820 7.321384 18 H 2.953340 1.103560 3.416402 5.322410 5.942057 19 H 4.427476 3.408162 1.102346 2.932294 5.028595 11 12 13 14 15 11 H 0.000000 12 H 2.492523 0.000000 13 H 4.980542 2.857523 0.000000 14 H 5.914374 5.342232 4.075418 0.000000 15 S 6.117380 4.576937 2.448983 2.447961 0.000000 16 O 7.387538 6.027459 3.840147 2.468355 1.478726 17 O 6.932176 4.973519 2.350612 3.825965 1.467392 18 H 5.050908 2.946075 1.703101 4.351757 2.436567 19 H 5.914799 5.300725 4.342093 1.705243 2.440403 16 17 18 19 16 O 0.000000 17 O 2.182583 0.000000 18 H 3.824685 2.441115 0.000000 19 H 2.525708 3.848558 3.924018 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787559 -0.701901 0.051260 2 6 0 0.792141 0.705349 0.034630 3 6 0 1.997941 1.407114 -0.016719 4 6 0 3.204355 0.699084 -0.049777 5 6 0 3.201626 -0.699525 -0.036587 6 6 0 1.992864 -1.405043 0.008592 7 6 0 -0.545642 -1.322783 0.069049 8 6 0 -0.534341 1.334467 0.057729 9 1 0 1.995516 2.495337 -0.031070 10 1 0 4.148197 1.240623 -0.087685 11 1 0 4.144507 -1.243381 -0.064794 12 1 0 1.989205 -2.492962 0.011985 13 1 0 -0.725045 -2.030826 -0.752679 14 1 0 -0.721941 2.044580 -0.762510 15 16 0 -1.842577 0.010197 0.010778 16 8 0 -2.870756 1.071985 -0.034887 17 8 0 -2.786254 -1.107970 -0.100655 18 1 0 -0.752035 -1.956549 0.948588 19 1 0 -0.720119 1.967332 0.940981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7086907 0.6513171 0.5287395 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 338.1728229667 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000024 0.000068 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) = 0.161264184384E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005250209 0.003028434 0.001512347 2 6 0.004485080 0.003341780 0.000211465 3 6 0.000782365 0.000691545 -0.000364341 4 6 -0.000654489 0.000150047 -0.000121442 5 6 0.000147839 -0.000307681 0.000069313 6 6 -0.000462993 0.001355334 -0.000886502 7 6 0.015359920 0.004633488 -0.007252402 8 6 -0.013315056 -0.009887389 -0.001313395 9 1 -0.000029332 0.000384743 -0.000007399 10 1 0.000015254 0.000071630 0.000008571 11 1 -0.000189187 -0.000003083 0.000017099 12 1 -0.000207653 0.000384596 -0.000069071 13 1 -0.001359003 0.000905939 0.004031863 14 1 0.000825710 0.001435207 0.003222488 15 16 0.001065643 -0.023959313 0.011429159 16 8 0.014008042 0.015354285 -0.006184969 17 8 -0.015478690 -0.001594275 0.000307614 18 1 -0.000504662 0.002623706 -0.002037737 19 1 0.000761421 0.001391005 -0.002572659 ------------------------------------------------------------------- Cartesian Forces: Max 0.023959313 RMS 0.006117128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024184864 RMS 0.004138102 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.66D-04 DEPred=-4.79D-04 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 3.8589D+00 4.1483D-01 Trust test= 1.81D+00 RLast= 1.38D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00145 0.01618 0.01676 0.01940 Eigenvalues --- 0.02085 0.02128 0.02133 0.02186 0.02219 Eigenvalues --- 0.02240 0.03685 0.05390 0.06368 0.07405 Eigenvalues --- 0.07560 0.07695 0.10547 0.11120 0.11174 Eigenvalues --- 0.15459 0.15995 0.16000 0.16002 0.16613 Eigenvalues --- 0.22000 0.22552 0.24111 0.24694 0.25741 Eigenvalues --- 0.33632 0.33654 0.33788 0.33811 0.34802 Eigenvalues --- 0.35333 0.36990 0.37139 0.37230 0.37321 Eigenvalues --- 0.38286 0.40653 0.42099 0.44838 0.46426 Eigenvalues --- 0.47662 0.53114 0.61043 0.67585 1.02021 Eigenvalues --- 22.90169 RFO step: Lambda=-1.02122428D-03 EMin= 5.55402677D-07 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01239588 RMS(Int)= 0.00644864 Iteration 2 RMS(Cart)= 0.00098546 RMS(Int)= 0.00063486 Iteration 3 RMS(Cart)= 0.00003734 RMS(Int)= 0.00063420 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00063420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65952 -0.00139 0.01218 -0.00466 0.00738 2.66689 R2 2.63817 0.00125 0.00554 -0.00441 0.00113 2.63931 R3 2.77940 -0.00005 0.00335 0.00158 0.00482 2.78422 R4 2.63823 0.00128 0.00571 -0.00501 0.00070 2.63893 R5 2.77467 0.00280 0.01222 0.00055 0.01275 2.78742 R6 2.64415 0.00088 0.00034 -0.00031 0.00003 2.64418 R7 2.05663 -0.00003 0.00034 -0.00113 -0.00079 2.05584 R8 2.64311 0.00027 0.00371 -0.00350 0.00020 2.64331 R9 2.05758 0.00007 0.00036 -0.00011 0.00025 2.05783 R10 2.64623 -0.00038 -0.00249 0.00000 -0.00249 2.64373 R11 2.05763 0.00009 0.00049 0.00003 0.00052 2.05816 R12 2.05589 0.00021 0.00113 -0.00075 0.00038 2.05627 R13 2.07762 0.00382 0.00529 0.00880 0.01409 2.09172 R14 3.51625 0.00360 0.01005 -0.00155 0.00861 3.52486 R15 2.08543 0.00127 0.00083 0.00268 0.00351 2.08894 R16 2.08063 0.00277 0.00391 0.00704 0.01095 2.09158 R17 3.51884 -0.00502 -0.01230 -0.01115 -0.02334 3.49550 R18 2.08313 0.00218 0.00310 0.00512 0.00822 2.09135 R19 2.79439 -0.00097 -0.02060 0.00372 -0.01688 2.77751 R20 2.77297 0.01283 0.03256 -0.00266 0.02990 2.80287 A1 2.09492 0.00114 0.00172 0.00113 0.00281 2.09773 A2 2.00998 -0.00458 -0.01093 -0.00646 -0.01761 1.99237 A3 2.17772 0.00344 0.00988 0.00547 0.01529 2.19301 A4 2.10119 -0.00021 -0.00233 0.00107 -0.00124 2.09995 A5 2.01010 -0.00351 -0.00764 -0.00503 -0.01271 1.99739 A6 2.17182 0.00373 0.00999 0.00401 0.01400 2.18582 A7 2.08426 -0.00074 -0.00251 -0.00084 -0.00335 2.08090 A8 2.09576 0.00077 0.00300 0.00116 0.00416 2.09992 A9 2.10317 -0.00003 -0.00048 -0.00033 -0.00081 2.10236 A10 2.09912 0.00049 0.00372 -0.00003 0.00367 2.10279 A11 2.09041 -0.00022 -0.00136 0.00052 -0.00083 2.08958 A12 2.09365 -0.00027 -0.00236 -0.00049 -0.00284 2.09081 A13 2.10109 0.00016 0.00231 -0.00029 0.00200 2.10310 A14 2.09153 0.00009 -0.00077 -0.00026 -0.00102 2.09051 A15 2.09055 -0.00025 -0.00153 0.00054 -0.00098 2.08958 A16 2.08574 -0.00084 -0.00282 -0.00103 -0.00385 2.08189 A17 2.09515 0.00082 0.00248 0.00083 0.00331 2.09847 A18 2.10229 0.00002 0.00033 0.00020 0.00053 2.10283 A19 1.99406 -0.00382 -0.01229 -0.01013 -0.02190 1.97215 A20 1.90605 0.00759 0.01385 0.00950 0.02369 1.92974 A21 2.00600 -0.00334 -0.00843 -0.01427 -0.02380 1.98220 A22 1.90097 -0.00207 -0.00053 -0.00249 -0.00342 1.89755 A23 1.76738 0.00194 0.00505 0.00692 0.01169 1.77907 A24 1.88180 -0.00082 0.00219 0.01127 0.01403 1.89583 A25 2.00265 -0.00293 -0.01144 -0.01589 -0.02786 1.97479 A26 1.90667 0.00840 0.01529 0.01180 0.02744 1.93411 A27 1.99418 -0.00430 -0.00977 -0.01468 -0.02462 1.96955 A28 1.89672 -0.00248 0.00048 0.00438 0.00482 1.90154 A29 1.77004 0.00203 0.00532 0.00614 0.01103 1.78107 A30 1.88608 -0.00136 -0.00023 0.00940 0.00949 1.89557 A31 1.58979 -0.00793 -0.01071 -0.00956 -0.02084 1.56894 A32 3.13918 -0.02418 -0.00339 -0.00129 -0.00457 3.13461 A33 1.47539 0.00486 0.00359 -0.01288 -0.01040 1.46498 A34 1.54942 -0.01596 0.00737 0.00830 0.01634 1.56576 A35 3.04832 -0.00376 0.00193 -0.02506 -0.02478 3.02354 A36 1.66861 0.01920 -0.00022 0.01416 0.01493 1.68354 D1 -0.00643 -0.00015 0.00773 0.00003 0.00788 0.00145 D2 3.12238 0.00023 0.00936 0.00435 0.01385 3.13623 D3 -3.11369 -0.00036 -0.01065 -0.00408 -0.01475 -3.12843 D4 0.01513 0.00002 -0.00902 0.00024 -0.00877 0.00635 D5 0.01155 0.00003 -0.00894 -0.00159 -0.01074 0.00081 D6 -3.13155 -0.00001 -0.01035 0.00058 -0.01000 -3.14155 D7 3.11531 0.00010 0.01074 0.00268 0.01395 3.12926 D8 -0.02779 0.00005 0.00933 0.00485 0.01468 -0.01311 D9 2.16355 0.00062 0.01063 -0.00577 0.00537 2.16893 D10 0.03001 0.00026 0.00939 -0.00262 0.00757 0.03758 D11 -2.08688 -0.00210 0.00187 -0.01461 -0.01183 -2.09871 D12 -0.94185 0.00046 -0.00849 -0.00998 -0.01836 -0.96021 D13 -3.07539 0.00010 -0.00972 -0.00684 -0.01616 -3.09155 D14 1.09090 -0.00226 -0.01724 -0.01883 -0.03556 1.05534 D15 -0.00149 0.00015 -0.00205 0.00089 -0.00109 -0.00259 D16 3.13978 0.00014 -0.00058 0.00025 -0.00031 3.13948 D17 -3.12906 -0.00020 -0.00368 -0.00378 -0.00753 -3.13659 D18 0.01222 -0.00021 -0.00221 -0.00443 -0.00674 0.00547 D19 -2.18715 -0.00167 -0.00081 -0.00165 -0.00227 -2.18942 D20 -0.05266 -0.00054 0.00352 0.00191 0.00493 -0.04773 D21 2.06214 0.00098 0.00789 0.01275 0.02027 2.08241 D22 0.94108 -0.00131 0.00078 0.00284 0.00391 0.94498 D23 3.07556 -0.00019 0.00510 0.00641 0.01110 3.08667 D24 -1.09282 0.00133 0.00947 0.01725 0.02644 -1.06638 D25 0.00420 -0.00005 -0.00234 -0.00027 -0.00271 0.00149 D26 -3.13928 -0.00005 0.00067 -0.00313 -0.00250 3.14140 D27 -3.13708 -0.00004 -0.00381 0.00038 -0.00350 -3.14058 D28 0.00263 -0.00003 -0.00081 -0.00248 -0.00329 -0.00066 D29 0.00099 -0.00006 0.00109 -0.00130 -0.00021 0.00078 D30 3.13918 0.00001 0.00431 -0.00223 0.00218 3.14136 D31 -3.13871 -0.00006 -0.00193 0.00157 -0.00043 -3.13914 D32 -0.00052 0.00001 0.00130 0.00064 0.00197 0.00144 D33 -0.00888 0.00007 0.00458 0.00223 0.00696 -0.00192 D34 3.13422 0.00011 0.00599 0.00005 0.00622 3.14045 D35 3.13611 0.00000 0.00136 0.00316 0.00457 3.14068 D36 -0.00397 0.00004 0.00277 0.00098 0.00383 -0.00014 D37 -0.04956 -0.00038 -0.00595 0.00318 -0.00370 -0.05327 D38 -0.20498 -0.00044 0.00200 -0.01779 -0.01550 -0.22048 D39 3.03845 -0.00254 0.00667 -0.00848 0.00135 3.03980 D40 -2.23810 0.00072 0.00053 0.01119 0.01029 -2.22781 D41 -2.39351 0.00067 0.00849 -0.00978 -0.00151 -2.39502 D42 0.84992 -0.00144 0.01316 -0.00048 0.01534 0.86526 D43 2.14112 -0.00017 -0.00608 -0.00098 -0.00835 2.13277 D44 1.98570 -0.00023 0.00188 -0.02195 -0.02014 1.96556 D45 -1.05405 -0.00233 0.00654 -0.01265 -0.00329 -1.05734 D46 0.05729 0.00042 0.00148 -0.00294 -0.00070 0.05659 D47 -3.08467 -0.00332 0.00096 -0.00319 -0.00149 -3.08617 D48 -0.55209 0.00001 0.15376 0.03305 0.18677 -0.36532 D49 2.25415 0.00070 -0.00231 -0.01200 -0.01393 2.24022 D50 -0.88782 -0.00305 -0.00282 -0.01225 -0.01472 -0.90253 D51 1.64476 0.00028 0.14998 0.02399 0.17355 1.81831 D52 -2.12195 0.00125 0.00394 0.00154 0.00571 -2.11623 D53 1.01927 -0.00249 0.00342 0.00130 0.00493 1.02420 D54 -2.73133 0.00084 0.15622 0.03754 0.19319 -2.53814 Item Value Threshold Converged? Maximum Force 0.024185 0.000450 NO RMS Force 0.004138 0.000300 NO Maximum Displacement 0.039809 0.001800 NO RMS Displacement 0.012655 0.001200 NO Predicted change in Energy=-1.392965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086354 0.999179 -0.578880 2 6 0 0.324896 1.003390 -0.576142 3 6 0 1.026301 2.210530 -0.606905 4 6 0 0.313572 3.414085 -0.643585 5 6 0 -1.085196 3.410528 -0.647647 6 6 0 -1.792246 2.203810 -0.614167 7 6 0 -1.685341 -0.345897 -0.526535 8 6 0 0.939143 -0.336875 -0.530028 9 1 0 2.114192 2.213794 -0.602809 10 1 0 0.852337 4.360120 -0.667559 11 1 0 -1.628415 4.354087 -0.676135 12 1 0 -2.880373 2.201367 -0.616261 13 1 0 -2.387073 -0.474130 0.319827 14 1 0 1.655208 -0.458802 0.305089 15 16 0 -0.357439 -1.650292 -0.406171 16 8 0 0.695993 -2.671086 -0.313707 17 8 0 -1.503467 -2.578237 -0.246583 18 1 0 -2.329545 -0.577014 -1.394601 19 1 0 1.573852 -0.549219 -1.411405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411259 0.000000 3 C 2.435461 1.396461 0.000000 4 C 2.792087 2.411665 1.399241 0.000000 5 C 2.412330 2.790660 2.429007 1.398778 0.000000 6 C 1.396662 2.434079 2.818564 2.429012 1.399003 7 C 1.473347 2.421587 3.727570 4.259908 3.805991 8 C 2.426945 1.475037 2.550054 3.804462 4.260846 9 H 3.423355 2.160410 1.087903 2.164392 3.416177 10 H 3.881020 3.399146 2.157471 1.088956 2.157813 11 H 3.399809 3.879768 3.412793 2.157771 1.089130 12 H 2.159898 3.422062 3.906697 3.416536 2.164652 13 H 2.161061 3.215681 4.440423 4.831135 4.209686 14 H 3.228509 2.164326 2.890085 4.207045 4.836242 15 S 2.753332 2.745268 4.106212 5.114151 5.118578 16 O 4.088755 3.702480 4.901555 6.106093 6.345879 17 O 3.616947 4.034795 5.427877 6.274326 6.016736 18 H 2.166866 3.195873 4.433122 4.845509 4.243446 19 H 3.188625 2.160590 2.926303 4.229141 4.830472 6 7 8 9 10 6 C 0.000000 7 C 2.553451 0.000000 8 C 3.731305 2.624501 0.000000 9 H 3.906467 4.581952 2.809262 0.000000 10 H 3.412674 5.348485 4.699810 2.490620 0.000000 11 H 2.157400 4.702709 5.349657 4.312000 2.480774 12 H 1.088132 2.815085 4.586808 4.994599 4.312305 13 H 2.897849 1.106888 3.435813 5.323306 5.902431 14 H 4.451907 3.444360 1.106814 2.859671 4.981231 15 S 4.117770 1.865276 1.849738 4.591165 6.136525 16 O 5.481443 3.335049 2.356790 5.094794 7.041841 17 O 4.804840 2.257165 3.327220 6.014809 7.339471 18 H 2.937813 1.105420 3.389612 5.306820 5.918467 19 H 4.421015 3.383293 1.106694 2.929170 5.017520 11 12 13 14 15 11 H 0.000000 12 H 2.491022 0.000000 13 H 4.987904 2.877132 0.000000 14 H 5.908375 5.338247 4.042338 0.000000 15 S 6.143357 4.609187 2.455574 2.444645 0.000000 16 O 7.408596 6.051672 3.838395 2.489418 1.469792 17 O 6.946744 4.987699 2.351350 3.843641 1.483216 18 H 5.032249 2.937452 1.718476 4.333726 2.453185 19 H 5.902335 5.295101 4.323394 1.720799 2.439824 16 17 18 19 16 O 0.000000 17 O 2.202442 0.000000 18 H 3.835016 2.450560 0.000000 19 H 2.545171 3.865698 3.903532 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798772 -0.704276 0.037032 2 6 0 0.800305 0.706938 0.026009 3 6 0 2.005998 1.410269 -0.015623 4 6 0 3.210969 0.699518 -0.043074 5 6 0 3.210141 -0.699206 -0.030837 6 6 0 2.004725 -1.408196 0.008090 7 6 0 -0.546040 -1.305516 0.064341 8 6 0 -0.541514 1.318954 0.052344 9 1 0 2.007086 2.498121 -0.026105 10 1 0 4.155882 1.239791 -0.075774 11 1 0 4.154768 -1.240876 -0.052716 12 1 0 2.004345 -2.496295 0.016527 13 1 0 -0.720725 -2.012330 -0.769386 14 1 0 -0.711795 2.029987 -0.778604 15 16 0 -1.857523 0.019763 0.010444 16 8 0 -2.883791 1.071153 -0.030089 17 8 0 -2.790969 -1.128522 -0.089811 18 1 0 -0.726500 -1.945013 0.947761 19 1 0 -0.704759 1.958452 0.940693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7126981 0.6462367 0.5254916 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 337.7867363629 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000162 -0.000070 -0.000386 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.145254758642E-01 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0004 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 -0.000379050 0.000455077 0.000034489 2 6 0.000456425 0.000554036 0.000372090 3 6 0.000149830 -0.001500405 -0.000153163 4 6 -0.000777445 0.000763575 0.000025629 5 6 0.000883323 0.000899336 -0.000058460 6 6 -0.000228092 -0.001709496 -0.000180529 7 6 0.009990195 0.007121188 -0.004097408 8 6 -0.005681175 -0.004119327 -0.000559762 9 1 0.000005782 0.000151562 -0.000002528 10 1 0.000119874 0.000024608 -0.000041148 11 1 -0.000109976 0.000011835 0.000003662 12 1 0.000026597 0.000111171 0.000039893 13 1 0.000501168 -0.000037229 0.000635296 14 1 -0.000275540 0.000488952 0.000779999 15 16 -0.018064214 -0.020995409 0.010073212 16 8 0.014418603 0.011803882 -0.005163889 17 8 -0.001371505 0.004514790 -0.000893281 18 1 0.000371192 0.000862825 -0.000317498 19 1 -0.000035990 0.000599028 -0.000496604 ------------------------------------------------------------------- Cartesian Forces: Max 0.020995409 RMS 0.005120884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021069333 RMS 0.003213377 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -1.60D-03 DEPred=-1.39D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 3.8589D+00 1.0311D+00 Trust test= 1.15D+00 RLast= 3.44D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00217 0.01589 0.01671 0.01940 Eigenvalues --- 0.02085 0.02128 0.02133 0.02187 0.02218 Eigenvalues --- 0.02238 0.03567 0.05363 0.05813 0.06766 Eigenvalues --- 0.07680 0.07787 0.10617 0.11207 0.11275 Eigenvalues --- 0.14129 0.15992 0.16000 0.16003 0.16126 Eigenvalues --- 0.22000 0.22455 0.23401 0.24130 0.24717 Eigenvalues --- 0.33627 0.33654 0.33795 0.33811 0.35061 Eigenvalues --- 0.35292 0.36905 0.37013 0.37231 0.37314 Eigenvalues --- 0.37835 0.41066 0.42318 0.44564 0.46424 Eigenvalues --- 0.47666 0.52562 0.57477 0.73487 1.04376 Eigenvalues --- 22.40742 RFO step: Lambda=-2.29728252D-04 EMin= 4.39189447D-06 Quartic linear search produced a step of 0.37207. Iteration 1 RMS(Cart)= 0.00666547 RMS(Int)= 0.00160725 Iteration 2 RMS(Cart)= 0.00012999 RMS(Int)= 0.00033441 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00033440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66689 -0.00386 0.00274 0.00087 0.00357 2.67046 R2 2.63931 -0.00074 0.00042 -0.00191 -0.00149 2.63782 R3 2.78422 -0.00195 0.00179 0.00100 0.00275 2.78697 R4 2.63893 -0.00059 0.00026 -0.00149 -0.00122 2.63771 R5 2.78742 -0.00158 0.00474 0.00104 0.00578 2.79320 R6 2.64418 0.00088 0.00001 0.00313 0.00313 2.64732 R7 2.05584 0.00001 -0.00029 0.00019 -0.00011 2.05573 R8 2.64331 -0.00027 0.00007 -0.00047 -0.00041 2.64290 R9 2.05783 0.00008 0.00009 0.00042 0.00051 2.05834 R10 2.64373 0.00104 -0.00093 0.00374 0.00281 2.64654 R11 2.05816 0.00007 0.00020 0.00033 0.00052 2.05868 R12 2.05627 -0.00003 0.00014 -0.00001 0.00013 2.05640 R13 2.09172 0.00017 0.00524 0.00049 0.00573 2.09745 R14 3.52486 0.00057 0.00321 -0.00853 -0.00529 3.51958 R15 2.08894 -0.00015 0.00131 -0.00001 0.00130 2.09024 R16 2.09158 0.00036 0.00407 0.00154 0.00562 2.09719 R17 3.49550 -0.00333 -0.00868 -0.01291 -0.02156 3.47394 R18 2.09135 0.00026 0.00306 0.00084 0.00390 2.09524 R19 2.77751 0.00181 -0.00628 0.00489 -0.00139 2.77612 R20 2.80287 -0.00186 0.01113 -0.00574 0.00539 2.80826 A1 2.09773 0.00080 0.00105 0.00052 0.00155 2.09928 A2 1.99237 -0.00204 -0.00655 -0.00219 -0.00884 1.98354 A3 2.19301 0.00124 0.00569 0.00171 0.00736 2.20037 A4 2.09995 0.00069 -0.00046 0.00071 0.00025 2.10021 A5 1.99739 -0.00178 -0.00473 -0.00247 -0.00721 1.99018 A6 2.18582 0.00110 0.00521 0.00179 0.00698 2.19280 A7 2.08090 -0.00031 -0.00125 -0.00035 -0.00159 2.07931 A8 2.09992 0.00031 0.00155 0.00163 0.00318 2.10310 A9 2.10236 0.00000 -0.00030 -0.00128 -0.00159 2.10077 A10 2.10279 -0.00040 0.00137 -0.00032 0.00104 2.10383 A11 2.08958 0.00011 -0.00031 -0.00089 -0.00120 2.08838 A12 2.09081 0.00029 -0.00106 0.00121 0.00016 2.09098 A13 2.10310 -0.00041 0.00074 -0.00015 0.00059 2.10368 A14 2.09051 0.00030 -0.00038 0.00102 0.00064 2.09116 A15 2.08958 0.00011 -0.00036 -0.00087 -0.00123 2.08835 A16 2.08189 -0.00037 -0.00143 -0.00040 -0.00183 2.08006 A17 2.09847 0.00030 0.00123 0.00125 0.00248 2.10095 A18 2.10283 0.00007 0.00020 -0.00085 -0.00066 2.10217 A19 1.97215 -0.00148 -0.00815 -0.00154 -0.00940 1.96276 A20 1.92974 0.00408 0.00882 0.00058 0.00955 1.93930 A21 1.98220 -0.00150 -0.00886 -0.00563 -0.01506 1.96714 A22 1.89755 -0.00169 -0.00127 -0.00097 -0.00248 1.89507 A23 1.77907 0.00096 0.00435 0.00449 0.00867 1.78774 A24 1.89583 -0.00074 0.00522 0.00356 0.00912 1.90495 A25 1.97479 -0.00126 -0.01037 -0.00524 -0.01586 1.95894 A26 1.93411 0.00495 0.01021 0.00198 0.01236 1.94647 A27 1.96955 -0.00249 -0.00916 -0.00539 -0.01469 1.95487 A28 1.90154 -0.00188 0.00179 0.00101 0.00278 1.90432 A29 1.78107 0.00102 0.00411 0.00339 0.00719 1.78826 A30 1.89557 -0.00077 0.00353 0.00475 0.00848 1.90405 A31 1.56894 -0.00526 -0.00775 0.00202 -0.00602 1.56293 A32 3.13461 -0.02107 -0.00170 -0.00137 -0.00304 3.13157 A33 1.46498 0.00503 -0.00387 -0.00097 -0.00534 1.45964 A34 1.56576 -0.01552 0.00608 -0.00333 0.00307 1.56884 A35 3.02354 -0.00029 -0.00922 0.00113 -0.00882 3.01472 A36 1.68354 0.01589 0.00556 0.00231 0.00832 1.69186 D1 0.00145 -0.00016 0.00293 -0.00195 0.00104 0.00249 D2 3.13623 0.00021 0.00515 0.00217 0.00739 -3.13956 D3 -3.12843 -0.00023 -0.00549 -0.00476 -0.01027 -3.13870 D4 0.00635 0.00015 -0.00326 -0.00064 -0.00392 0.00243 D5 0.00081 0.00006 -0.00399 0.00110 -0.00301 -0.00220 D6 -3.14155 0.00004 -0.00372 0.00100 -0.00285 3.13879 D7 3.12926 0.00011 0.00519 0.00422 0.00969 3.13894 D8 -0.01311 0.00009 0.00546 0.00413 0.00985 -0.00326 D9 2.16893 0.00016 0.00200 -0.00067 0.00161 2.17054 D10 0.03758 0.00040 0.00282 0.00125 0.00451 0.04209 D11 -2.09871 -0.00063 -0.00440 0.00022 -0.00366 -2.10237 D12 -0.96021 0.00009 -0.00683 -0.00365 -0.01042 -0.97063 D13 -3.09155 0.00033 -0.00601 -0.00173 -0.00752 -3.09907 D14 1.05534 -0.00070 -0.01323 -0.00276 -0.01569 1.03965 D15 -0.00259 0.00017 -0.00041 0.00176 0.00139 -0.00120 D16 3.13948 0.00016 -0.00011 0.00221 0.00212 -3.14158 D17 -3.13659 -0.00024 -0.00280 -0.00281 -0.00568 3.14091 D18 0.00547 -0.00025 -0.00251 -0.00236 -0.00495 0.00053 D19 -2.18942 -0.00107 -0.00084 0.00062 -0.00011 -2.18953 D20 -0.04773 -0.00072 0.00183 -0.00037 0.00118 -0.04655 D21 2.08241 0.00014 0.00754 0.00341 0.01069 2.09310 D22 0.94498 -0.00068 0.00145 0.00496 0.00659 0.95157 D23 3.08667 -0.00033 0.00413 0.00397 0.00788 3.09455 D24 -1.06638 0.00053 0.00984 0.00775 0.01740 -1.04898 D25 0.00149 -0.00007 -0.00101 -0.00076 -0.00183 -0.00035 D26 3.14140 -0.00002 -0.00093 0.00120 0.00024 -3.14154 D27 -3.14058 -0.00007 -0.00130 -0.00121 -0.00256 3.14004 D28 -0.00066 -0.00002 -0.00123 0.00075 -0.00049 -0.00115 D29 0.00078 -0.00003 -0.00008 -0.00008 -0.00015 0.00062 D30 3.14136 0.00002 0.00081 0.00045 0.00132 -3.14051 D31 -3.13914 -0.00008 -0.00016 -0.00203 -0.00223 -3.14137 D32 0.00144 -0.00003 0.00073 -0.00151 -0.00076 0.00068 D33 -0.00192 0.00004 0.00259 -0.00010 0.00258 0.00066 D34 3.14045 0.00005 0.00232 0.00000 0.00241 -3.14033 D35 3.14068 -0.00001 0.00170 -0.00062 0.00111 -3.14139 D36 -0.00014 0.00001 0.00143 -0.00052 0.00095 0.00081 D37 -0.05327 -0.00057 -0.00138 -0.00131 -0.00320 -0.05646 D38 -0.22048 -0.00021 -0.00577 -0.02608 -0.03171 -0.25219 D39 3.03980 -0.00075 0.00050 -0.00088 0.00131 3.04111 D40 -2.22781 -0.00028 0.00383 0.00091 0.00398 -2.22383 D41 -2.39502 0.00008 -0.00056 -0.02386 -0.02453 -2.41955 D42 0.86526 -0.00046 0.00571 0.00134 0.00849 0.87375 D43 2.13277 -0.00022 -0.00311 -0.00555 -0.00935 2.12342 D44 1.96556 0.00014 -0.00749 -0.03033 -0.03786 1.92770 D45 -1.05734 -0.00040 -0.00122 -0.00513 -0.00485 -1.06219 D46 0.05659 0.00067 -0.00026 0.00101 0.00118 0.05777 D47 -3.08617 -0.00283 -0.00056 0.00062 0.00039 -3.08577 D48 -0.36532 -0.00016 0.06949 0.00073 0.07019 -0.29513 D49 2.24022 0.00115 -0.00518 -0.00357 -0.00853 2.23169 D50 -0.90253 -0.00236 -0.00548 -0.00397 -0.00932 -0.91185 D51 1.81831 0.00031 0.06457 -0.00385 0.06047 1.87879 D52 -2.11623 0.00104 0.00213 0.00320 0.00547 -2.11076 D53 1.02420 -0.00246 0.00183 0.00280 0.00469 1.02889 D54 -2.53814 0.00021 0.07188 0.00291 0.07448 -2.46366 Item Value Threshold Converged? Maximum Force 0.021069 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.022190 0.001800 NO RMS Displacement 0.006706 0.001200 NO Predicted change in Energy=-2.551763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088178 1.000873 -0.570628 2 6 0 0.324968 1.003745 -0.569921 3 6 0 1.027457 2.209330 -0.607001 4 6 0 0.313359 3.413919 -0.646315 5 6 0 -1.085199 3.411244 -0.648883 6 6 0 -1.794437 2.204202 -0.611439 7 6 0 -1.677031 -0.350503 -0.525041 8 6 0 0.929570 -0.344361 -0.527050 9 1 0 2.115291 2.214688 -0.606562 10 1 0 0.852989 4.359627 -0.675470 11 1 0 -1.628593 4.354916 -0.680673 12 1 0 -2.882633 2.203725 -0.614678 13 1 0 -2.377613 -0.479231 0.326159 14 1 0 1.644579 -0.457460 0.314138 15 16 0 -0.353412 -1.655447 -0.406787 16 8 0 0.700714 -2.674730 -0.317306 17 8 0 -1.508547 -2.578241 -0.256743 18 1 0 -2.321221 -0.565271 -1.398177 19 1 0 1.567980 -0.541688 -1.411827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413149 0.000000 3 C 2.436720 1.395815 0.000000 4 C 2.791564 2.411413 1.400899 0.000000 5 C 2.411642 2.791210 2.430981 1.398563 0.000000 6 C 1.395875 2.436124 2.821902 2.430523 1.400490 7 C 1.474802 2.417436 3.724743 4.259957 3.810031 8 C 2.425461 1.478097 2.556816 3.810329 4.263649 9 H 3.425909 2.161708 1.087847 2.164877 3.417115 10 H 3.880767 3.398808 2.158450 1.089226 2.157941 11 H 3.399082 3.880594 3.415197 2.158201 1.089406 12 H 2.160754 3.425004 3.910101 3.417592 2.165650 13 H 2.158142 3.210314 4.437752 4.831527 4.213886 14 H 3.221414 2.158253 2.888097 4.205020 4.831766 15 S 2.760935 2.749202 4.108939 5.118636 5.124985 16 O 4.095653 3.706235 4.903542 6.109824 6.351260 17 O 3.617359 4.036146 5.429072 6.275117 6.017219 18 H 2.158249 3.185928 4.420182 4.831177 4.231059 19 H 3.184696 2.154588 2.916849 4.219824 4.821526 6 7 8 9 10 6 C 0.000000 7 C 2.558860 0.000000 8 C 3.731288 2.606609 0.000000 9 H 3.909746 4.579143 2.821522 0.000000 10 H 3.414502 5.348734 4.706952 2.489763 0.000000 11 H 2.158209 4.708241 5.352663 4.313089 2.481592 12 H 1.088200 2.825879 4.586209 4.997942 4.313523 13 H 2.901723 1.109922 3.418130 5.321029 5.903778 14 H 4.446119 3.427646 1.109787 2.865245 4.980990 15 S 4.124964 1.862480 1.838328 4.594817 6.140742 16 O 5.487830 3.331495 2.350955 5.098147 7.045116 17 O 4.804092 2.250153 3.317785 6.018865 7.340722 18 H 2.926848 1.106107 3.372730 5.295042 5.903604 19 H 4.414339 3.369427 1.108755 2.923288 5.007627 11 12 13 14 15 11 H 0.000000 12 H 2.490902 0.000000 13 H 4.994368 2.887641 0.000000 14 H 5.904428 5.332940 4.022269 0.000000 15 S 6.150249 4.618808 2.453178 2.438621 0.000000 16 O 7.414421 6.060374 3.835409 2.491162 1.469057 17 O 6.947142 4.988329 2.345398 3.842632 1.486069 18 H 5.020238 2.931961 1.727402 4.321021 2.458375 19 H 5.893165 5.289678 4.311867 1.729716 2.437685 16 17 18 19 16 O 0.000000 17 O 2.212197 0.000000 18 H 3.840598 2.452622 0.000000 19 H 2.549509 3.866107 3.889296 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802229 -0.705988 0.028828 2 6 0 0.801526 0.707134 0.020131 3 6 0 2.005538 1.412455 -0.014196 4 6 0 3.212222 0.701225 -0.038387 5 6 0 3.213188 -0.697299 -0.027924 6 6 0 2.007718 -1.409374 0.006158 7 6 0 -0.548105 -1.298041 0.062189 8 6 0 -0.548373 1.308536 0.049407 9 1 0 2.008145 2.500278 -0.020962 10 1 0 4.156728 1.243077 -0.065184 11 1 0 4.158516 -1.238441 -0.045974 12 1 0 2.010142 -2.497531 0.015449 13 1 0 -0.722496 -2.003720 -0.776580 14 1 0 -0.710137 2.018514 -0.788084 15 16 0 -1.860924 0.022032 0.009802 16 8 0 -2.886248 1.073404 -0.028347 17 8 0 -2.787777 -1.135950 -0.081971 18 1 0 -0.712084 -1.937736 0.949530 19 1 0 -0.697493 1.951522 0.940288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7157474 0.6453975 0.5250277 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 337.7647771445 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000051 -0.000037 -0.000303 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142154398201E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 1.0004 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 0.001519441 -0.000421958 -0.000469178 2 6 -0.001169407 -0.000223650 0.000122897 3 6 -0.000517569 -0.001356145 -0.000000838 4 6 -0.000821926 0.000168155 -0.000014497 5 6 0.000974232 0.000336206 -0.000043436 6 6 0.000391071 -0.001477675 0.000107865 7 6 0.007153827 0.010031410 -0.002716069 8 6 -0.001428441 0.000450271 -0.000058662 9 1 -0.000084598 0.000014208 0.000032449 10 1 0.000027812 -0.000142970 0.000009070 11 1 0.000019683 -0.000133478 0.000017739 12 1 0.000170455 0.000024667 0.000058874 13 1 0.000880095 -0.000302038 -0.000857657 14 1 -0.000455534 -0.000125421 -0.000448807 15 16 -0.022306252 -0.021459833 0.008784075 16 8 0.012735866 0.010740205 -0.004572178 17 8 0.002673159 0.004210011 -0.000857085 18 1 0.000435428 -0.000217750 0.000421037 19 1 -0.000197341 -0.000114215 0.000484398 ------------------------------------------------------------------- Cartesian Forces: Max 0.022306252 RMS 0.005187566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019463357 RMS 0.002937554 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 DE= -3.10D-04 DEPred=-2.55D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.8589D+00 4.4036D-01 Trust test= 1.21D+00 RLast= 1.47D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00232 0.01589 0.01669 0.01945 Eigenvalues --- 0.02085 0.02128 0.02133 0.02187 0.02217 Eigenvalues --- 0.02235 0.03542 0.05295 0.05766 0.06656 Eigenvalues --- 0.07740 0.07883 0.10622 0.11218 0.11357 Eigenvalues --- 0.14085 0.15981 0.15999 0.16002 0.16016 Eigenvalues --- 0.21999 0.22399 0.23174 0.24135 0.24722 Eigenvalues --- 0.33640 0.33654 0.33795 0.33813 0.35076 Eigenvalues --- 0.35264 0.36602 0.37122 0.37234 0.37315 Eigenvalues --- 0.37920 0.41010 0.42302 0.44437 0.46420 Eigenvalues --- 0.47667 0.51941 0.54925 0.74671 1.07325 Eigenvalues --- 20.59218 RFO step: Lambda=-1.04442902D-04 EMin= 9.41138324D-06 Quartic linear search produced a step of 0.33084. Iteration 1 RMS(Cart)= 0.00306231 RMS(Int)= 0.00123481 Iteration 2 RMS(Cart)= 0.00005325 RMS(Int)= 0.00007223 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67046 -0.00456 0.00118 -0.00241 -0.00122 2.66924 R2 2.63782 -0.00131 -0.00049 -0.00128 -0.00177 2.63605 R3 2.78697 -0.00236 0.00091 -0.00178 -0.00087 2.78610 R4 2.63771 -0.00138 -0.00040 -0.00149 -0.00189 2.63582 R5 2.79320 -0.00280 0.00191 -0.00179 0.00013 2.79333 R6 2.64732 -0.00014 0.00104 -0.00043 0.00060 2.64792 R7 2.05573 -0.00008 -0.00003 -0.00016 -0.00020 2.05554 R8 2.64290 -0.00101 -0.00013 -0.00152 -0.00166 2.64124 R9 2.05834 -0.00011 0.00017 -0.00036 -0.00019 2.05814 R10 2.64654 0.00021 0.00093 -0.00031 0.00062 2.64716 R11 2.05868 -0.00013 0.00017 -0.00040 -0.00023 2.05845 R12 2.05640 -0.00017 0.00004 -0.00030 -0.00026 2.05614 R13 2.09745 -0.00118 0.00190 -0.00260 -0.00071 2.09674 R14 3.51958 0.00156 -0.00175 0.00171 -0.00004 3.51954 R15 2.09024 -0.00054 0.00043 -0.00110 -0.00067 2.08957 R16 2.09719 -0.00062 0.00186 -0.00121 0.00065 2.09784 R17 3.47394 -0.00039 -0.00713 -0.00254 -0.00967 3.46426 R18 2.09524 -0.00048 0.00129 -0.00084 0.00044 2.09569 R19 2.77612 0.00141 -0.00046 0.00078 0.00032 2.77644 R20 2.80826 -0.00478 0.00178 -0.00383 -0.00205 2.80621 A1 2.09928 0.00046 0.00051 -0.00017 0.00034 2.09962 A2 1.98354 -0.00080 -0.00292 0.00048 -0.00245 1.98108 A3 2.20037 0.00035 0.00243 -0.00031 0.00211 2.20248 A4 2.10021 0.00078 0.00008 0.00054 0.00062 2.10083 A5 1.99018 -0.00083 -0.00239 0.00014 -0.00224 1.98794 A6 2.19280 0.00006 0.00231 -0.00069 0.00161 2.19441 A7 2.07931 -0.00014 -0.00053 -0.00004 -0.00056 2.07875 A8 2.10310 0.00009 0.00105 0.00035 0.00140 2.10450 A9 2.10077 0.00006 -0.00053 -0.00031 -0.00084 2.09993 A10 2.10383 -0.00050 0.00034 -0.00031 0.00003 2.10386 A11 2.08838 0.00015 -0.00040 -0.00042 -0.00082 2.08756 A12 2.09098 0.00035 0.00005 0.00073 0.00079 2.09176 A13 2.10368 -0.00043 0.00019 -0.00015 0.00004 2.10372 A14 2.09116 0.00027 0.00021 0.00058 0.00079 2.09195 A15 2.08835 0.00017 -0.00041 -0.00043 -0.00083 2.08752 A16 2.08006 -0.00015 -0.00060 0.00013 -0.00047 2.07959 A17 2.10095 0.00010 0.00082 0.00038 0.00120 2.10215 A18 2.10217 0.00005 -0.00022 -0.00051 -0.00073 2.10144 A19 1.96276 -0.00068 -0.00311 0.00240 -0.00064 1.96212 A20 1.93930 0.00274 0.00316 -0.00065 0.00252 1.94182 A21 1.96714 -0.00049 -0.00498 0.00180 -0.00328 1.96387 A22 1.89507 -0.00139 -0.00082 -0.00151 -0.00238 1.89269 A23 1.78774 0.00042 0.00287 0.00049 0.00333 1.79108 A24 1.90495 -0.00090 0.00302 -0.00267 0.00042 1.90538 A25 1.95894 -0.00032 -0.00525 0.00130 -0.00398 1.95496 A26 1.94647 0.00353 0.00409 0.00076 0.00487 1.95134 A27 1.95487 -0.00159 -0.00486 0.00102 -0.00387 1.95099 A28 1.90432 -0.00173 0.00092 -0.00146 -0.00055 1.90377 A29 1.78826 0.00045 0.00238 -0.00063 0.00169 1.78995 A30 1.90405 -0.00070 0.00281 -0.00123 0.00163 1.90569 A31 1.56293 -0.00470 -0.00199 -0.00068 -0.00270 1.56022 A32 3.13157 -0.01946 -0.00100 -0.00072 -0.00173 3.12984 A33 1.45964 0.00644 -0.00177 -0.00325 -0.00509 1.45455 A34 1.56884 -0.01440 0.00102 0.00005 0.00113 1.56996 A35 3.01472 0.00181 -0.00292 -0.00290 -0.00601 3.00871 A36 1.69186 0.01280 0.00275 0.00391 0.00670 1.69855 D1 0.00249 -0.00015 0.00035 -0.00084 -0.00049 0.00201 D2 -3.13956 0.00024 0.00245 -0.00080 0.00166 -3.13790 D3 -3.13870 -0.00019 -0.00340 0.00048 -0.00294 3.14155 D4 0.00243 0.00020 -0.00130 0.00051 -0.00079 0.00164 D5 -0.00220 0.00004 -0.00100 0.00097 -0.00005 -0.00225 D6 3.13879 0.00005 -0.00094 0.00157 0.00060 3.13939 D7 3.13894 0.00009 0.00321 -0.00052 0.00274 -3.14151 D8 -0.00326 0.00010 0.00326 0.00007 0.00338 0.00012 D9 2.17054 0.00019 0.00053 -0.00171 -0.00111 2.16943 D10 0.04209 0.00048 0.00149 -0.00100 0.00060 0.04269 D11 -2.10237 -0.00004 -0.00121 0.00166 0.00056 -2.10181 D12 -0.97063 0.00014 -0.00345 -0.00030 -0.00373 -0.97435 D13 -3.09907 0.00043 -0.00249 0.00041 -0.00202 -3.10109 D14 1.03965 -0.00009 -0.00519 0.00307 -0.00207 1.03758 D15 -0.00120 0.00017 0.00046 0.00015 0.00062 -0.00057 D16 -3.14158 0.00015 0.00070 -0.00059 0.00012 -3.14146 D17 3.14091 -0.00027 -0.00188 0.00011 -0.00180 3.13912 D18 0.00053 -0.00029 -0.00164 -0.00063 -0.00229 -0.00177 D19 -2.18953 -0.00097 -0.00004 0.00052 0.00049 -2.18904 D20 -0.04655 -0.00084 0.00039 0.00013 0.00044 -0.04611 D21 2.09310 -0.00032 0.00354 -0.00016 0.00331 2.09641 D22 0.95157 -0.00055 0.00218 0.00056 0.00277 0.95434 D23 3.09455 -0.00043 0.00261 0.00018 0.00273 3.09728 D24 -1.04898 0.00010 0.00576 -0.00012 0.00560 -1.04339 D25 -0.00035 -0.00008 -0.00061 0.00039 -0.00023 -0.00058 D26 -3.14154 -0.00005 0.00008 -0.00034 -0.00027 3.14138 D27 3.14004 -0.00006 -0.00085 0.00113 0.00027 3.14031 D28 -0.00115 -0.00003 -0.00016 0.00040 0.00023 -0.00092 D29 0.00062 -0.00003 -0.00005 -0.00025 -0.00030 0.00032 D30 -3.14051 0.00001 0.00044 -0.00084 -0.00039 -3.14090 D31 -3.14137 -0.00006 -0.00074 0.00048 -0.00027 3.14155 D32 0.00068 -0.00002 -0.00025 -0.00011 -0.00036 0.00033 D33 0.00066 0.00005 0.00085 -0.00043 0.00044 0.00110 D34 -3.14033 0.00004 0.00080 -0.00103 -0.00021 -3.14053 D35 -3.14139 0.00001 0.00037 0.00015 0.00053 -3.14087 D36 0.00081 0.00000 0.00031 -0.00044 -0.00012 0.00069 D37 -0.05646 -0.00067 -0.00106 0.00091 -0.00027 -0.05673 D38 -0.25219 -0.00020 -0.01049 -0.03855 -0.04901 -0.30120 D39 3.04111 -0.00014 0.00043 0.00319 0.00398 3.04509 D40 -2.22383 -0.00068 0.00132 -0.00064 0.00051 -2.22332 D41 -2.41955 -0.00021 -0.00812 -0.04010 -0.04823 -2.46779 D42 0.87375 -0.00016 0.00281 0.00163 0.00475 0.87850 D43 2.12342 -0.00004 -0.00309 0.00086 -0.00240 2.12102 D44 1.92770 0.00043 -0.01253 -0.03860 -0.05114 1.87655 D45 -1.06219 0.00049 -0.00160 0.00313 0.00184 -1.06034 D46 0.05777 0.00080 0.00039 -0.00060 -0.00010 0.05767 D47 -3.08577 -0.00298 0.00013 -0.00113 -0.00100 -3.08677 D48 -0.29513 -0.00030 0.02322 0.02693 0.05014 -0.24499 D49 2.23169 0.00160 -0.00282 0.00054 -0.00221 2.22947 D50 -0.91185 -0.00218 -0.00308 0.00001 -0.00311 -0.91497 D51 1.87879 0.00049 0.02001 0.02807 0.04803 1.92681 D52 -2.11076 0.00090 0.00181 -0.00156 0.00032 -2.11044 D53 1.02889 -0.00288 0.00155 -0.00209 -0.00058 1.02831 D54 -2.46366 -0.00020 0.02464 0.02598 0.05056 -2.41310 Item Value Threshold Converged? Maximum Force 0.019463 0.000450 NO RMS Force 0.002938 0.000300 NO Maximum Displacement 0.013516 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy=-7.381631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088653 1.001381 -0.568129 2 6 0 0.323847 1.003887 -0.567870 3 6 0 1.026885 2.207915 -0.607411 4 6 0 0.312997 3.412956 -0.648031 5 6 0 -1.084685 3.410782 -0.649687 6 6 0 -1.794547 2.203786 -0.610376 7 6 0 -1.674339 -0.350907 -0.523731 8 6 0 0.925121 -0.345798 -0.525491 9 1 0 2.114612 2.213835 -0.607467 10 1 0 0.853641 4.357912 -0.678868 11 1 0 -1.628447 4.354079 -0.682118 12 1 0 -2.882609 2.204541 -0.612741 13 1 0 -2.373080 -0.481701 0.328179 14 1 0 1.639118 -0.456921 0.317270 15 16 0 -0.351166 -1.656348 -0.406292 16 8 0 0.704354 -2.674615 -0.318896 17 8 0 -1.510693 -2.573081 -0.263896 18 1 0 -2.317071 -0.563004 -1.398144 19 1 0 1.564760 -0.539362 -1.410507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412502 0.000000 3 C 2.435728 1.394815 0.000000 4 C 2.790466 2.410427 1.401218 0.000000 5 C 2.410784 2.789947 2.430516 1.397685 0.000000 6 C 1.394937 2.434987 2.821437 2.430073 1.400817 7 C 1.474341 2.414573 3.721718 4.258124 3.809707 8 C 2.423220 1.478166 2.557052 3.810242 4.262234 9 H 3.425273 2.161569 1.087742 2.164568 3.416133 10 H 3.879571 3.397424 2.158149 1.089123 2.157549 11 H 3.397787 3.879213 3.415025 2.157795 1.089283 12 H 2.160524 3.424171 3.909500 3.416637 2.165390 13 H 2.157001 3.206757 4.434989 4.830771 4.215164 14 H 3.217346 2.155776 2.886384 4.203136 4.828378 15 S 2.762898 2.749291 4.107554 5.118339 5.125729 16 O 4.097553 3.706500 4.901669 6.109011 6.351546 17 O 3.612126 4.031455 5.423580 6.269453 6.011400 18 H 2.155281 3.181030 4.414215 4.825784 4.227285 19 H 3.181838 2.152096 2.912353 4.215341 4.816850 6 7 8 9 10 6 C 0.000000 7 C 2.558987 0.000000 8 C 3.728831 2.599466 0.000000 9 H 3.909173 4.576141 2.823708 0.000000 10 H 3.414360 5.346750 4.706753 2.488416 0.000000 11 H 2.157891 4.707875 5.351083 4.312390 2.482094 12 H 1.088065 2.828101 4.583738 4.997232 4.312882 13 H 2.903003 1.109548 3.409597 5.317962 5.903196 14 H 4.441841 3.420164 1.110128 2.866037 4.979145 15 S 4.126213 1.862460 1.833210 4.593348 6.139803 16 O 5.488922 3.331630 2.348362 5.095982 7.043316 17 O 4.797820 2.243290 3.310953 6.014601 7.334912 18 H 2.923822 1.105752 3.364597 5.289217 5.897982 19 H 4.410217 3.363577 1.108990 2.920154 5.002427 11 12 13 14 15 11 H 0.000000 12 H 2.489628 0.000000 13 H 4.995993 2.891513 0.000000 14 H 5.900973 5.328632 4.012289 0.000000 15 S 6.150834 4.621395 2.450996 2.433803 0.000000 16 O 7.414609 6.062905 3.833821 2.489308 1.469227 17 O 6.940772 4.982923 2.338404 3.838905 1.484984 18 H 5.016433 2.931893 1.729144 4.313390 2.458446 19 H 5.888369 5.286259 4.304990 1.731340 2.434518 16 17 18 19 16 O 0.000000 17 O 2.218055 0.000000 18 H 3.840923 2.444826 0.000000 19 H 2.547787 3.861235 3.881923 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802970 -0.706301 0.026081 2 6 0 0.801113 0.706178 0.018190 3 6 0 2.003308 1.412761 -0.013078 4 6 0 3.210933 0.702453 -0.035807 5 6 0 3.213153 -0.695200 -0.026619 6 6 0 2.008028 -1.408614 0.005079 7 6 0 -0.547886 -1.295972 0.060128 8 6 0 -0.550682 1.303463 0.047811 9 1 0 2.005877 2.500484 -0.019121 10 1 0 4.154473 1.245879 -0.060483 11 1 0 4.158460 -1.236156 -0.043859 12 1 0 2.012260 -2.496640 0.013170 13 1 0 -0.723732 -1.999720 -0.779463 14 1 0 -0.710723 2.012531 -0.791233 15 16 0 -1.861902 0.022911 0.008516 16 8 0 -2.886696 1.075108 -0.027665 17 8 0 -2.781568 -1.139916 -0.076481 18 1 0 -0.709020 -1.934500 0.948388 19 1 0 -0.696665 1.947392 0.938824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7179971 0.6458937 0.5254152 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 337.8721735440 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000003 -0.000248 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.141085097343E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0004 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 0.001211592 -0.000680226 -0.000517967 2 6 -0.000918654 -0.000603157 -0.000007793 3 6 -0.000103458 -0.000835355 0.000069750 4 6 -0.000290796 0.000270444 -0.000002333 5 6 0.000440940 0.000405949 -0.000029953 6 6 0.000028234 -0.000949722 0.000187965 7 6 0.006513416 0.010684029 -0.002409968 8 6 0.000352145 0.001281963 0.000123471 9 1 -0.000020523 -0.000042404 0.000015836 10 1 0.000030768 -0.000057084 0.000002156 11 1 0.000011004 -0.000033663 -0.000000217 12 1 0.000087537 -0.000033976 0.000030707 13 1 0.000536191 -0.000229095 -0.000875503 14 1 -0.000177905 -0.000202508 -0.000544093 15 16 -0.023036871 -0.020848161 0.007738623 16 8 0.011400770 0.010312800 -0.004132269 17 8 0.003758226 0.002292571 -0.000555317 18 1 0.000193370 -0.000448350 0.000391725 19 1 -0.000015988 -0.000284058 0.000515178 ------------------------------------------------------------------- Cartesian Forces: Max 0.023036871 RMS 0.005078845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018542651 RMS 0.002778256 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.07D-04 DEPred=-7.38D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 3.8589D+00 3.7060D-01 Trust test= 1.45D+00 RLast= 1.24D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00258 0.01537 0.01669 0.01934 Eigenvalues --- 0.02085 0.02128 0.02133 0.02186 0.02207 Eigenvalues --- 0.02230 0.03409 0.04667 0.05515 0.06536 Eigenvalues --- 0.07730 0.07891 0.10640 0.11273 0.11439 Eigenvalues --- 0.15567 0.15995 0.15999 0.16001 0.17209 Eigenvalues --- 0.22001 0.22372 0.23490 0.24230 0.24795 Eigenvalues --- 0.33638 0.33654 0.33797 0.33812 0.34733 Eigenvalues --- 0.35240 0.36379 0.37144 0.37227 0.37392 Eigenvalues --- 0.38347 0.41290 0.42596 0.43041 0.46188 Eigenvalues --- 0.47640 0.48514 0.54323 0.68010 1.02772 Eigenvalues --- 15.37868 RFO step: Lambda=-1.48014167D-04 EMin= 1.41133192D-05 Quartic linear search produced a step of 0.82312. Iteration 1 RMS(Cart)= 0.00564092 RMS(Int)= 0.00153528 Iteration 2 RMS(Cart)= 0.00006869 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66924 -0.00343 -0.00101 0.00277 0.00178 2.67103 R2 2.63605 -0.00060 -0.00146 -0.00208 -0.00354 2.63251 R3 2.78610 -0.00178 -0.00072 0.00187 0.00116 2.78726 R4 2.63582 -0.00066 -0.00156 -0.00221 -0.00377 2.63205 R5 2.79333 -0.00235 0.00011 0.00179 0.00191 2.79524 R6 2.64792 0.00009 0.00050 0.00268 0.00318 2.65109 R7 2.05554 -0.00002 -0.00016 -0.00015 -0.00032 2.05522 R8 2.64124 -0.00034 -0.00137 -0.00170 -0.00306 2.63818 R9 2.05814 -0.00003 -0.00016 0.00012 -0.00004 2.05811 R10 2.64716 0.00044 0.00051 0.00283 0.00334 2.65050 R11 2.05845 -0.00003 -0.00019 0.00009 -0.00010 2.05835 R12 2.05614 -0.00009 -0.00021 -0.00017 -0.00038 2.05577 R13 2.09674 -0.00098 -0.00058 0.00059 0.00001 2.09675 R14 3.51954 0.00269 -0.00003 -0.00883 -0.00888 3.51066 R15 2.08957 -0.00034 -0.00055 0.00058 0.00003 2.08960 R16 2.09784 -0.00051 0.00053 0.00203 0.00256 2.10040 R17 3.46426 0.00137 -0.00796 -0.01655 -0.02453 3.43974 R18 2.09569 -0.00037 0.00037 0.00131 0.00168 2.09737 R19 2.77644 0.00080 0.00026 0.00289 0.00316 2.77959 R20 2.80621 -0.00440 -0.00169 -0.00237 -0.00406 2.80215 A1 2.09962 0.00032 0.00028 0.00027 0.00054 2.10016 A2 1.98108 -0.00055 -0.00202 -0.00186 -0.00387 1.97721 A3 2.20248 0.00023 0.00174 0.00158 0.00331 2.20579 A4 2.10083 0.00067 0.00051 0.00030 0.00081 2.10164 A5 1.98794 -0.00060 -0.00184 -0.00216 -0.00400 1.98394 A6 2.19441 -0.00007 0.00133 0.00186 0.00318 2.19759 A7 2.07875 -0.00011 -0.00046 -0.00043 -0.00089 2.07786 A8 2.10450 0.00001 0.00116 0.00205 0.00320 2.10770 A9 2.09993 0.00010 -0.00069 -0.00162 -0.00231 2.09762 A10 2.10386 -0.00043 0.00002 0.00020 0.00023 2.10409 A11 2.08756 0.00016 -0.00067 -0.00144 -0.00212 2.08545 A12 2.09176 0.00027 0.00065 0.00124 0.00189 2.09365 A13 2.10372 -0.00035 0.00003 0.00014 0.00017 2.10389 A14 2.09195 0.00018 0.00065 0.00131 0.00196 2.09391 A15 2.08752 0.00017 -0.00068 -0.00145 -0.00213 2.08538 A16 2.07959 -0.00010 -0.00039 -0.00047 -0.00086 2.07874 A17 2.10215 0.00002 0.00099 0.00190 0.00289 2.10504 A18 2.10144 0.00009 -0.00060 -0.00143 -0.00203 2.09941 A19 1.96212 -0.00061 -0.00052 -0.00173 -0.00225 1.95987 A20 1.94182 0.00239 0.00208 -0.00165 0.00040 1.94222 A21 1.96387 -0.00028 -0.00270 -0.00544 -0.00812 1.95575 A22 1.89269 -0.00119 -0.00196 0.00265 0.00071 1.89340 A23 1.79108 0.00024 0.00274 0.00397 0.00669 1.79777 A24 1.90538 -0.00080 0.00035 0.00297 0.00331 1.90868 A25 1.95496 -0.00002 -0.00327 -0.00518 -0.00847 1.94649 A26 1.95134 0.00306 0.00401 0.00079 0.00479 1.95613 A27 1.95099 -0.00146 -0.00319 -0.00521 -0.00842 1.94258 A28 1.90377 -0.00163 -0.00046 0.00297 0.00254 1.90631 A29 1.78995 0.00025 0.00139 0.00156 0.00288 1.79283 A30 1.90569 -0.00052 0.00134 0.00548 0.00684 1.91252 A31 1.56022 -0.00438 -0.00223 0.00474 0.00254 1.56276 A32 3.12984 -0.01854 -0.00143 -0.00305 -0.00452 3.12532 A33 1.45455 0.00786 -0.00419 0.00820 0.00410 1.45864 A34 1.56996 -0.01361 0.00093 -0.00791 -0.00704 1.56293 A35 3.00871 0.00359 -0.00495 0.01349 0.00840 3.01711 A36 1.69855 0.01030 0.00551 -0.00504 0.00040 1.69895 D1 0.00201 -0.00015 -0.00040 -0.00152 -0.00192 0.00009 D2 -3.13790 0.00031 0.00137 0.00072 0.00207 -3.13583 D3 3.14155 -0.00024 -0.00242 -0.00448 -0.00688 3.13467 D4 0.00164 0.00023 -0.00065 -0.00224 -0.00289 -0.00125 D5 -0.00225 0.00002 -0.00004 0.00093 0.00089 -0.00136 D6 3.13939 0.00001 0.00049 0.00136 0.00186 3.14124 D7 -3.14151 0.00012 0.00225 0.00430 0.00655 -3.13496 D8 0.00012 0.00012 0.00279 0.00473 0.00752 0.00765 D9 2.16943 0.00036 -0.00091 0.00390 0.00297 2.17241 D10 0.04269 0.00061 0.00049 0.00290 0.00338 0.04607 D11 -2.10181 0.00008 0.00046 0.00423 0.00468 -2.09713 D12 -0.97435 0.00027 -0.00307 0.00073 -0.00235 -0.97670 D13 -3.10109 0.00051 -0.00167 -0.00027 -0.00194 -3.10303 D14 1.03758 -0.00001 -0.00170 0.00106 -0.00064 1.03695 D15 -0.00057 0.00019 0.00051 0.00091 0.00142 0.00085 D16 -3.14146 0.00018 0.00010 0.00093 0.00103 -3.14043 D17 3.13912 -0.00033 -0.00148 -0.00161 -0.00309 3.13602 D18 -0.00177 -0.00034 -0.00189 -0.00160 -0.00349 -0.00525 D19 -2.18904 -0.00113 0.00040 -0.00024 0.00020 -2.18884 D20 -0.04611 -0.00101 0.00037 0.00040 0.00079 -0.04532 D21 2.09641 -0.00051 0.00273 0.00431 0.00701 2.10343 D22 0.95434 -0.00064 0.00228 0.00214 0.00445 0.95879 D23 3.09728 -0.00052 0.00225 0.00278 0.00504 3.10232 D24 -1.04339 -0.00002 0.00461 0.00669 0.01126 -1.03212 D25 -0.00058 -0.00011 -0.00019 0.00027 0.00007 -0.00050 D26 3.14138 -0.00005 -0.00022 0.00031 0.00009 3.14147 D27 3.14031 -0.00010 0.00022 0.00025 0.00047 3.14078 D28 -0.00092 -0.00004 0.00019 0.00029 0.00048 -0.00044 D29 0.00032 -0.00002 -0.00025 -0.00085 -0.00110 -0.00078 D30 -3.14090 0.00004 -0.00032 -0.00077 -0.00109 3.14119 D31 3.14155 -0.00008 -0.00022 -0.00090 -0.00112 3.14043 D32 0.00033 -0.00002 -0.00029 -0.00082 -0.00111 -0.00078 D33 0.00110 0.00007 0.00036 0.00025 0.00061 0.00171 D34 -3.14053 0.00007 -0.00017 -0.00019 -0.00036 -3.14089 D35 -3.14087 0.00001 0.00044 0.00017 0.00060 -3.14026 D36 0.00069 0.00001 -0.00010 -0.00027 -0.00037 0.00032 D37 -0.05673 -0.00086 -0.00022 -0.00237 -0.00258 -0.05931 D38 -0.30120 -0.00022 -0.04034 0.06878 0.02844 -0.27276 D39 3.04509 0.00007 0.00327 0.00145 0.00470 3.04978 D40 -2.22332 -0.00085 0.00042 -0.00093 -0.00049 -2.22381 D41 -2.46779 -0.00021 -0.03970 0.07023 0.03053 -2.43726 D42 0.87850 0.00008 0.00391 0.00290 0.00679 0.88529 D43 2.12102 -0.00013 -0.00198 -0.00834 -0.01031 2.11071 D44 1.87655 0.00050 -0.04210 0.06281 0.02071 1.89726 D45 -1.06034 0.00079 0.00152 -0.00452 -0.00303 -1.06338 D46 0.05767 0.00100 -0.00008 0.00124 0.00113 0.05880 D47 -3.08677 -0.00348 -0.00082 0.00131 0.00053 -3.08624 D48 -0.24499 -0.00042 0.04127 -0.00055 0.04073 -0.20426 D49 2.22947 0.00192 -0.00182 -0.00271 -0.00457 2.22490 D50 -0.91497 -0.00256 -0.00256 -0.00264 -0.00517 -0.92014 D51 1.92681 0.00050 0.03953 -0.00450 0.03503 1.96185 D52 -2.11044 0.00113 0.00026 0.00341 0.00363 -2.10681 D53 1.02831 -0.00335 -0.00048 0.00348 0.00303 1.03134 D54 -2.41310 -0.00029 0.04161 0.00162 0.04324 -2.36986 Item Value Threshold Converged? Maximum Force 0.018543 0.000450 NO RMS Force 0.002778 0.000300 NO Maximum Displacement 0.019789 0.001800 NO RMS Displacement 0.005639 0.001200 NO Predicted change in Energy=-1.007141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091243 1.002076 -0.563275 2 6 0 0.322203 1.002887 -0.564270 3 6 0 1.026611 2.203630 -0.608708 4 6 0 0.313177 3.410824 -0.651371 5 6 0 -1.082886 3.410590 -0.649992 6 6 0 -1.795438 2.203256 -0.606870 7 6 0 -1.673516 -0.352472 -0.522676 8 6 0 0.916888 -0.350846 -0.522812 9 1 0 2.114160 2.210807 -0.610800 10 1 0 0.856835 4.353890 -0.686139 11 1 0 -1.627236 4.353470 -0.682947 12 1 0 -2.883292 2.207927 -0.606625 13 1 0 -2.372936 -0.484602 0.328474 14 1 0 1.629994 -0.457290 0.323085 15 16 0 -0.350848 -1.651718 -0.405264 16 8 0 0.712669 -2.664143 -0.318861 17 8 0 -1.503179 -2.575638 -0.273708 18 1 0 -2.311080 -0.556926 -1.402694 19 1 0 1.559163 -0.536386 -1.408752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413446 0.000000 3 C 2.435386 1.392821 0.000000 4 C 2.789663 2.409529 1.402899 0.000000 5 C 2.410089 2.789024 2.430727 1.396063 0.000000 6 C 1.393064 2.434564 2.822050 2.430320 1.402585 7 C 1.474954 2.412804 3.719106 4.257453 3.811258 8 C 2.421698 1.479175 2.558274 3.811975 4.261885 9 H 3.426061 2.161561 1.087574 2.164538 3.414984 10 H 3.878757 3.395571 2.158341 1.089103 2.157229 11 H 3.396094 3.878248 3.416172 2.157494 1.089232 12 H 2.160416 3.424779 3.909906 3.415608 2.165581 13 H 2.155960 3.205213 4.434166 4.832146 4.218311 14 H 3.212555 2.151705 2.883193 4.200699 4.823597 15 S 2.759669 2.743211 4.099084 5.111832 5.120813 16 O 4.093287 3.695916 4.886490 6.097161 6.343189 17 O 3.612973 4.027689 5.417884 6.267336 6.012749 18 H 2.150142 3.173349 4.403552 4.816040 4.220924 19 H 3.179048 2.147692 2.903682 4.207918 4.809860 6 7 8 9 10 6 C 0.000000 7 C 2.560020 0.000000 8 C 3.726555 2.590405 0.000000 9 H 3.909607 4.574348 2.829005 0.000000 10 H 3.415561 5.345955 4.707952 2.485829 0.000000 11 H 2.158124 4.708898 5.350588 4.312105 2.484073 12 H 1.087864 2.833063 4.582107 4.997454 4.312775 13 H 2.903955 1.109550 3.400812 5.318035 5.905240 14 H 4.435866 3.411668 1.111483 2.867978 4.976319 15 S 4.121688 1.857761 1.820231 4.586677 6.132268 16 O 5.483168 3.328550 2.331233 5.080801 7.029115 17 O 4.799400 2.243538 3.296737 6.009062 7.331992 18 H 2.918532 1.105767 3.352079 5.279222 5.887720 19 H 4.404770 3.356958 1.109879 2.914072 4.993018 11 12 13 14 15 11 H 0.000000 12 H 2.487339 0.000000 13 H 4.998598 2.895615 0.000000 14 H 5.896190 5.323297 4.003027 0.000000 15 S 6.145612 4.620679 2.447319 2.425054 0.000000 16 O 7.406390 6.062245 3.832806 2.474628 1.470897 17 O 6.942290 4.989793 2.343401 3.828882 1.482836 18 H 5.009757 2.933524 1.733782 4.303523 2.456816 19 H 5.881379 5.282998 4.299074 1.735089 2.428805 16 17 18 19 16 O 0.000000 17 O 2.218075 0.000000 18 H 3.841630 2.450002 0.000000 19 H 2.536092 3.850300 3.870302 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803482 -0.708827 0.021207 2 6 0 0.798601 0.704598 0.015170 3 6 0 1.997090 1.413766 -0.010465 4 6 0 3.207683 0.705135 -0.031220 5 6 0 3.213048 -0.690906 -0.025685 6 6 0 2.008086 -1.408236 0.001669 7 6 0 -0.548858 -1.296424 0.058590 8 6 0 -0.557756 1.293933 0.045834 9 1 0 1.999951 2.501330 -0.014148 10 1 0 4.149010 1.252531 -0.051439 11 1 0 4.158511 -1.231507 -0.042326 12 1 0 2.017157 -2.496052 0.006542 13 1 0 -0.725077 -2.000722 -0.780465 14 1 0 -0.713780 2.002258 -0.796382 15 16 0 -1.857977 0.020693 0.006802 16 8 0 -2.877948 1.079911 -0.028635 17 8 0 -2.783073 -1.135790 -0.067670 18 1 0 -0.701668 -1.930208 0.951724 19 1 0 -0.696556 1.940064 0.937507 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7232318 0.6472999 0.5265177 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 338.0746010326 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000022 -0.000169 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.140153021467E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.0004 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 0.001622387 -0.001169334 -0.000571777 2 6 -0.001519311 -0.001081578 -0.000260409 3 6 -0.000036288 0.000376512 0.000154618 4 6 0.000496650 -0.000097104 0.000043550 5 6 -0.000400752 -0.000068617 0.000021440 6 6 0.000043060 0.000218818 0.000304054 7 6 0.005517913 0.012025446 -0.001875170 8 6 0.002929233 0.006233639 0.000168105 9 1 0.000060047 -0.000182120 0.000007743 10 1 -0.000033726 0.000007603 0.000004410 11 1 0.000071678 0.000038553 -0.000026606 12 1 0.000002359 -0.000152285 -0.000027237 13 1 0.000199455 -0.000344255 -0.001148425 14 1 0.000140391 -0.000538914 -0.000958875 15 16 -0.021776582 -0.024158625 0.006577934 16 8 0.010325981 0.009093898 -0.003452477 17 8 0.002306349 0.001575582 -0.000340188 18 1 -0.000172341 -0.000981529 0.000593540 19 1 0.000223498 -0.000795690 0.000785770 ------------------------------------------------------------------- Cartesian Forces: Max 0.024158625 RMS 0.005215293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017071836 RMS 0.002587317 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 DE= -9.32D-05 DEPred=-1.01D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 3.8589D+00 2.8555D-01 Trust test= 9.25D-01 RLast= 9.52D-02 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00003 0.00171 0.01635 0.01668 0.01964 Eigenvalues --- 0.02084 0.02128 0.02133 0.02188 0.02221 Eigenvalues --- 0.02237 0.03867 0.05323 0.06474 0.07520 Eigenvalues --- 0.07933 0.08669 0.10604 0.11298 0.11441 Eigenvalues --- 0.15497 0.15826 0.15997 0.16000 0.16041 Eigenvalues --- 0.22001 0.22476 0.23455 0.24452 0.24730 Eigenvalues --- 0.33574 0.33654 0.33723 0.33803 0.33841 Eigenvalues --- 0.35248 0.36014 0.37145 0.37224 0.37391 Eigenvalues --- 0.38443 0.40579 0.41646 0.43469 0.45739 Eigenvalues --- 0.47098 0.47688 0.54063 0.66392 0.96853 Eigenvalues --- 13.19986 RFO step: Lambda=-1.71756505D-04 EMin= 2.57284562D-05 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00385810 RMS(Int)= 0.00148489 Iteration 2 RMS(Cart)= 0.00023901 RMS(Int)= 0.00017535 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00017534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67103 -0.00309 -0.00014 -0.00250 -0.00265 2.66838 R2 2.63251 0.00014 0.00028 -0.00026 0.00002 2.63253 R3 2.78726 -0.00129 -0.00009 -0.00321 -0.00332 2.78394 R4 2.63205 0.00016 0.00030 -0.00027 0.00003 2.63208 R5 2.79524 -0.00199 -0.00015 -0.00234 -0.00248 2.79276 R6 2.65109 -0.00029 -0.00025 0.00126 0.00101 2.65211 R7 2.05522 0.00006 0.00003 0.00010 0.00013 2.05535 R8 2.63818 0.00019 0.00024 -0.00015 0.00009 2.63827 R9 2.05811 -0.00001 0.00000 -0.00012 -0.00012 2.05799 R10 2.65050 -0.00002 -0.00027 0.00157 0.00130 2.65180 R11 2.05835 0.00000 0.00001 -0.00013 -0.00013 2.05823 R12 2.05577 0.00000 0.00003 -0.00009 -0.00006 2.05570 R13 2.09675 -0.00097 0.00000 -0.00401 -0.00401 2.09273 R14 3.51066 0.00426 0.00071 0.01002 0.01073 3.52139 R15 2.08960 -0.00019 0.00000 -0.00169 -0.00169 2.08791 R16 2.10040 -0.00059 -0.00020 -0.00104 -0.00125 2.09915 R17 3.43974 0.00616 0.00195 -0.00350 -0.00155 3.43819 R18 2.09737 -0.00036 -0.00013 -0.00035 -0.00049 2.09688 R19 2.77959 0.00100 -0.00025 0.00042 0.00017 2.77977 R20 2.80215 -0.00280 0.00032 -0.00836 -0.00804 2.79411 A1 2.10016 0.00011 -0.00004 -0.00017 -0.00020 2.09996 A2 1.97721 0.00003 0.00031 -0.00048 -0.00020 1.97701 A3 2.20579 -0.00014 -0.00026 0.00066 0.00041 2.20620 A4 2.10164 0.00055 -0.00006 0.00130 0.00123 2.10287 A5 1.98394 -0.00032 0.00032 -0.00088 -0.00056 1.98339 A6 2.19759 -0.00023 -0.00025 -0.00042 -0.00067 2.19692 A7 2.07786 -0.00004 0.00007 -0.00045 -0.00038 2.07748 A8 2.10770 -0.00017 -0.00025 0.00070 0.00044 2.10814 A9 2.09762 0.00021 0.00018 -0.00025 -0.00006 2.09756 A10 2.10409 -0.00039 -0.00002 -0.00054 -0.00055 2.10353 A11 2.08545 0.00023 0.00017 -0.00060 -0.00043 2.08502 A12 2.09365 0.00016 -0.00015 0.00114 0.00099 2.09464 A13 2.10389 -0.00027 -0.00001 -0.00012 -0.00013 2.10376 A14 2.09391 0.00005 -0.00016 0.00076 0.00060 2.09452 A15 2.08538 0.00022 0.00017 -0.00064 -0.00047 2.08491 A16 2.07874 0.00004 0.00007 -0.00002 0.00004 2.07878 A17 2.10504 -0.00017 -0.00023 0.00044 0.00022 2.10526 A18 2.09941 0.00014 0.00016 -0.00042 -0.00026 2.09915 A19 1.95987 -0.00062 0.00018 0.00414 0.00452 1.96439 A20 1.94222 0.00265 -0.00003 0.00144 0.00142 1.94364 A21 1.95575 -0.00003 0.00065 0.00227 0.00271 1.95846 A22 1.89340 -0.00115 -0.00006 -0.00386 -0.00407 1.88933 A23 1.79777 0.00000 -0.00053 0.00092 0.00037 1.79814 A24 1.90868 -0.00115 -0.00026 -0.00537 -0.00550 1.90318 A25 1.94649 0.00021 0.00067 0.00045 0.00106 1.94755 A26 1.95613 0.00262 -0.00038 0.00532 0.00494 1.96107 A27 1.94258 -0.00088 0.00067 0.00082 0.00155 1.94413 A28 1.90631 -0.00143 -0.00020 -0.00238 -0.00265 1.90366 A29 1.79283 -0.00008 -0.00023 -0.00273 -0.00296 1.78986 A30 1.91252 -0.00074 -0.00054 -0.00231 -0.00280 1.90972 A31 1.56276 -0.00505 -0.00020 -0.00522 -0.00544 1.55733 A32 3.12532 -0.01707 0.00036 -0.00270 -0.00237 3.12295 A33 1.45864 0.00741 -0.00033 -0.00925 -0.00961 1.44904 A34 1.56293 -0.01164 0.00056 0.00265 0.00321 1.56614 A35 3.01711 0.00241 -0.00067 -0.01161 -0.01264 3.00447 A36 1.69895 0.00939 -0.00003 0.01182 0.01182 1.71078 D1 0.00009 -0.00010 0.00015 -0.00041 -0.00022 -0.00013 D2 -3.13583 0.00025 -0.00016 -0.00106 -0.00116 -3.13699 D3 3.13467 -0.00014 0.00055 0.00082 0.00129 3.13596 D4 -0.00125 0.00021 0.00023 0.00017 0.00034 -0.00090 D5 -0.00136 0.00000 -0.00007 0.00108 0.00096 -0.00039 D6 3.14124 -0.00001 -0.00015 0.00076 0.00056 -3.14138 D7 -3.13496 0.00004 -0.00052 -0.00031 -0.00075 -3.13570 D8 0.00765 0.00003 -0.00060 -0.00064 -0.00115 0.00650 D9 2.17241 0.00046 -0.00024 -0.00279 -0.00283 2.16958 D10 0.04607 0.00047 -0.00027 -0.00179 -0.00182 0.04426 D11 -2.09713 0.00005 -0.00037 0.00249 0.00233 -2.09480 D12 -0.97670 0.00042 0.00019 -0.00148 -0.00122 -0.97792 D13 -3.10303 0.00043 0.00015 -0.00048 -0.00021 -3.10324 D14 1.03695 0.00001 0.00005 0.00381 0.00394 1.04089 D15 0.00085 0.00015 -0.00011 -0.00033 -0.00044 0.00041 D16 -3.14043 0.00014 -0.00008 -0.00069 -0.00077 -3.14120 D17 3.13602 -0.00025 0.00025 0.00041 0.00062 3.13665 D18 -0.00525 -0.00026 0.00028 0.00005 0.00030 -0.00496 D19 -2.18884 -0.00100 -0.00002 0.00020 0.00015 -2.18869 D20 -0.04532 -0.00079 -0.00006 0.00132 0.00110 -0.04421 D21 2.10343 -0.00050 -0.00056 0.00280 0.00222 2.10565 D22 0.95879 -0.00063 -0.00035 -0.00050 -0.00086 0.95794 D23 3.10232 -0.00042 -0.00040 0.00062 0.00009 3.10241 D24 -1.03212 -0.00013 -0.00090 0.00210 0.00121 -1.03091 D25 -0.00050 -0.00010 -0.00001 0.00037 0.00035 -0.00016 D26 3.14147 -0.00004 -0.00001 0.00097 0.00096 -3.14076 D27 3.14078 -0.00009 -0.00004 0.00073 0.00067 3.14145 D28 -0.00044 -0.00003 -0.00004 0.00133 0.00128 0.00085 D29 -0.00078 0.00000 0.00009 0.00032 0.00041 -0.00037 D30 3.14119 0.00005 0.00009 0.00036 0.00047 -3.14153 D31 3.14043 -0.00006 0.00009 -0.00028 -0.00021 3.14022 D32 -0.00078 0.00000 0.00009 -0.00024 -0.00015 -0.00093 D33 0.00171 0.00005 -0.00005 -0.00104 -0.00106 0.00065 D34 -3.14089 0.00006 0.00003 -0.00072 -0.00066 -3.14155 D35 -3.14026 0.00000 -0.00005 -0.00108 -0.00112 -3.14138 D36 0.00032 0.00001 0.00003 -0.00076 -0.00072 -0.00039 D37 -0.05931 -0.00061 0.00021 0.00223 0.00216 -0.05715 D38 -0.27276 -0.00024 -0.00226 -0.01767 -0.01984 -0.29260 D39 3.04978 -0.00008 -0.00037 0.01130 0.01188 3.06167 D40 -2.22381 -0.00078 0.00004 -0.00128 -0.00166 -2.22547 D41 -2.43726 -0.00042 -0.00243 -0.02118 -0.02366 -2.46092 D42 0.88529 -0.00026 -0.00054 0.00779 0.00806 0.89334 D43 2.11071 0.00037 0.00082 0.00230 0.00268 2.11339 D44 1.89726 0.00074 -0.00165 -0.01761 -0.01931 1.87795 D45 -1.06338 0.00090 0.00024 0.01136 0.01240 -1.05097 D46 0.05880 0.00073 -0.00009 -0.00206 -0.00190 0.05689 D47 -3.08624 -0.00288 -0.00004 -0.00295 -0.00280 -3.08905 D48 -0.20426 -0.00033 -0.00324 0.09829 0.09501 -0.10925 D49 2.22490 0.00179 0.00036 0.00049 0.00097 2.22588 D50 -0.92014 -0.00182 0.00041 -0.00040 0.00007 -0.92006 D51 1.96185 0.00072 -0.00279 0.10084 0.09789 2.05974 D52 -2.10681 0.00057 -0.00029 -0.00517 -0.00533 -2.11214 D53 1.03134 -0.00305 -0.00024 -0.00606 -0.00624 1.02510 D54 -2.36986 -0.00050 -0.00344 0.09517 0.09158 -2.27828 Item Value Threshold Converged? Maximum Force 0.017072 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.025698 0.001800 NO RMS Displacement 0.003978 0.001200 NO Predicted change in Energy=-8.528201D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091753 1.002198 -0.562536 2 6 0 0.320290 1.003113 -0.564074 3 6 0 1.026077 2.203040 -0.609205 4 6 0 0.313291 3.411212 -0.652630 5 6 0 -1.082821 3.411285 -0.650845 6 6 0 -1.795814 2.203472 -0.606058 7 6 0 -1.672947 -0.350828 -0.519508 8 6 0 0.913812 -0.349650 -0.521086 9 1 0 2.113699 2.209467 -0.610971 10 1 0 0.858042 4.353519 -0.688851 11 1 0 -1.627512 4.353856 -0.684798 12 1 0 -2.883634 2.208537 -0.604887 13 1 0 -2.369303 -0.487101 0.330735 14 1 0 1.626850 -0.456423 0.323962 15 16 0 -0.347561 -1.655524 -0.403219 16 8 0 0.717251 -2.666947 -0.319514 17 8 0 -1.506651 -2.566172 -0.287307 18 1 0 -2.308960 -0.560343 -1.398335 19 1 0 1.557689 -0.537373 -1.405079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412045 0.000000 3 C 2.435037 1.392838 0.000000 4 C 2.790271 2.409737 1.403435 0.000000 5 C 2.410722 2.788466 2.430852 1.396113 0.000000 6 C 1.393074 2.433212 2.821893 2.430870 1.403274 7 C 1.473200 2.410008 3.716856 4.256267 3.810380 8 C 2.418989 1.477865 2.556676 3.810776 4.260049 9 H 3.425605 2.161899 1.087643 2.165040 3.415216 10 H 3.879305 3.395581 2.158504 1.089040 2.157823 11 H 3.396410 3.877627 3.416616 2.157853 1.089166 12 H 2.160528 3.423426 3.909717 3.415996 2.166019 13 H 2.155940 3.202394 4.432713 4.833235 4.220894 14 H 3.210025 2.150802 2.881748 4.199734 4.822005 15 S 2.764542 2.745952 4.100954 5.115735 5.125864 16 O 4.098071 3.699558 4.888360 6.100669 6.347830 17 O 3.602937 4.019217 5.409594 6.258975 6.003481 18 H 2.149810 3.170700 4.402440 4.817211 4.223267 19 H 3.178003 2.147450 2.902737 4.207853 4.809684 6 7 8 9 10 6 C 0.000000 7 C 2.558718 0.000000 8 C 3.723940 2.586761 0.000000 9 H 3.909521 4.571889 2.827877 0.000000 10 H 3.416506 5.344667 4.706490 2.485900 0.000000 11 H 2.158397 4.707807 5.348655 4.312832 2.485558 12 H 1.087832 2.832561 4.579513 4.997337 4.313715 13 H 2.906140 1.107427 3.394604 5.315600 5.906514 14 H 4.433351 3.407529 1.110823 2.866722 4.975178 15 S 4.126794 1.863439 1.819413 4.586842 6.135443 16 O 5.488040 3.334284 2.334338 5.080791 7.031584 17 O 4.789020 2.233678 3.290329 6.001535 7.323601 18 H 2.920563 1.104873 3.346673 5.277471 5.888914 19 H 4.404162 3.355003 1.109622 2.912882 4.992325 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 5.001642 2.899377 0.000000 14 H 5.894681 5.320642 3.996276 0.000000 15 S 6.150627 4.626371 2.447722 2.421763 0.000000 16 O 7.411007 6.067797 3.834236 2.475449 1.470988 17 O 6.932488 4.979436 2.334240 3.826685 1.478582 18 H 5.012270 2.937091 1.731672 4.297407 2.456983 19 H 5.881193 5.282582 4.293814 1.732317 2.425688 16 17 18 19 16 O 0.000000 17 O 2.226417 0.000000 18 H 3.841821 2.429286 0.000000 19 H 2.533748 3.841305 3.866723 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804026 -0.709004 0.019770 2 6 0 0.798089 0.703022 0.015308 3 6 0 1.995204 1.414602 -0.008519 4 6 0 3.207423 0.707669 -0.028527 5 6 0 3.214254 -0.688421 -0.024433 6 6 0 2.009320 -1.407243 0.000201 7 6 0 -0.546452 -1.296699 0.053583 8 6 0 -0.557891 1.290019 0.044197 9 1 0 1.996377 2.502239 -0.011690 10 1 0 4.147611 1.256974 -0.046420 11 1 0 4.159931 -1.228546 -0.040016 12 1 0 2.019655 -2.495021 0.003335 13 1 0 -0.725787 -1.997482 -0.784950 14 1 0 -0.714407 1.998761 -0.796705 15 16 0 -1.862057 0.022044 0.003559 16 8 0 -2.881768 1.081733 -0.028943 17 8 0 -2.771993 -1.141796 -0.057269 18 1 0 -0.704265 -1.929744 0.945262 19 1 0 -0.699947 1.936961 0.934448 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7223391 0.6474427 0.5265293 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 338.1274274128 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000021 -0.000410 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139261052828E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 1.0004 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 0.000588591 -0.000373191 -0.000397052 2 6 -0.000559364 -0.000564261 -0.000244761 3 6 -0.000213226 0.000933721 0.000142247 4 6 0.000627349 -0.000589413 -0.000001056 5 6 -0.000599740 -0.000610732 0.000046509 6 6 0.000265256 0.000965303 0.000208392 7 6 0.005924341 0.011268768 -0.001714023 8 6 0.004203177 0.004365572 0.000228672 9 1 -0.000038840 -0.000179695 -0.000013467 10 1 -0.000104936 0.000005975 0.000030836 11 1 0.000112418 0.000037428 -0.000008495 12 1 0.000033121 -0.000156572 -0.000030021 13 1 -0.000386992 -0.000002670 -0.000502700 14 1 0.000456350 -0.000312536 -0.000543411 15 16 -0.021403947 -0.019919032 0.004598390 16 8 0.008518549 0.009022519 -0.002645603 17 8 0.002640461 -0.002541043 0.000203229 18 1 -0.000423293 -0.000769309 0.000216210 19 1 0.000360725 -0.000580831 0.000426102 ------------------------------------------------------------------- Cartesian Forces: Max 0.021403947 RMS 0.004700936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016344851 RMS 0.002538431 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 DE= -8.92D-05 DEPred=-8.53D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 3.8589D+00 5.1645D-01 Trust test= 1.05D+00 RLast= 1.72D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00176 0.01628 0.01667 0.01964 Eigenvalues --- 0.02086 0.02128 0.02134 0.02188 0.02220 Eigenvalues --- 0.02237 0.04002 0.05273 0.06402 0.07362 Eigenvalues --- 0.07903 0.08186 0.10660 0.11328 0.11511 Eigenvalues --- 0.15467 0.15995 0.16000 0.16005 0.19767 Eigenvalues --- 0.22001 0.22487 0.24036 0.24594 0.24893 Eigenvalues --- 0.33597 0.33654 0.33773 0.33801 0.34932 Eigenvalues --- 0.35281 0.36170 0.37114 0.37217 0.37388 Eigenvalues --- 0.38293 0.41523 0.43038 0.43298 0.45978 Eigenvalues --- 0.47613 0.49223 0.53903 0.64715 1.07054 Eigenvalues --- 10.33460 RFO step: Lambda=-1.42342147D-04 EMin= 3.51773638D-05 Quartic linear search produced a step of 0.03046. Iteration 1 RMS(Cart)= 0.00317475 RMS(Int)= 0.00110649 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00003894 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66838 -0.00183 -0.00008 -0.00041 -0.00048 2.66790 R2 2.63253 0.00026 0.00000 -0.00145 -0.00145 2.63108 R3 2.78394 -0.00047 -0.00010 -0.00105 -0.00114 2.78280 R4 2.63208 0.00018 0.00000 -0.00162 -0.00162 2.63046 R5 2.79276 -0.00110 -0.00008 -0.00094 -0.00102 2.79174 R6 2.65211 -0.00074 0.00003 0.00039 0.00042 2.65253 R7 2.05535 -0.00004 0.00000 -0.00026 -0.00026 2.05509 R8 2.63827 0.00012 0.00000 -0.00164 -0.00164 2.63663 R9 2.05799 -0.00005 0.00000 -0.00026 -0.00027 2.05772 R10 2.65180 -0.00065 0.00004 0.00052 0.00055 2.65236 R11 2.05823 -0.00002 0.00000 -0.00027 -0.00027 2.05796 R12 2.05570 -0.00003 0.00000 -0.00033 -0.00033 2.05538 R13 2.09273 -0.00014 -0.00012 -0.00219 -0.00231 2.09042 R14 3.52139 0.00479 0.00033 0.00253 0.00284 3.52423 R15 2.08791 0.00022 -0.00005 -0.00046 -0.00051 2.08740 R16 2.09915 -0.00009 -0.00004 0.00003 -0.00001 2.09914 R17 3.43819 0.00657 -0.00005 -0.00647 -0.00653 3.43166 R18 2.09688 -0.00003 -0.00001 0.00021 0.00019 2.09707 R19 2.77977 -0.00019 0.00001 0.00164 0.00165 2.78141 R20 2.79411 -0.00049 -0.00024 -0.00433 -0.00458 2.78954 A1 2.09996 0.00000 -0.00001 -0.00024 -0.00025 2.09971 A2 1.97701 -0.00003 -0.00001 0.00043 0.00043 1.97744 A3 2.20620 0.00003 0.00001 -0.00019 -0.00018 2.20602 A4 2.10287 0.00024 0.00004 0.00044 0.00048 2.10335 A5 1.98339 -0.00018 -0.00002 -0.00008 -0.00009 1.98330 A6 2.19692 -0.00006 -0.00002 -0.00036 -0.00039 2.19653 A7 2.07748 -0.00003 -0.00001 -0.00012 -0.00013 2.07735 A8 2.10814 -0.00017 0.00001 0.00076 0.00078 2.10892 A9 2.09756 0.00020 0.00000 -0.00064 -0.00065 2.09692 A10 2.10353 -0.00013 -0.00002 -0.00014 -0.00016 2.10338 A11 2.08502 0.00016 -0.00001 -0.00076 -0.00077 2.08425 A12 2.09464 -0.00003 0.00003 0.00090 0.00093 2.09556 A13 2.10376 -0.00008 0.00000 0.00000 0.00000 2.10376 A14 2.09452 -0.00008 0.00002 0.00077 0.00079 2.09531 A15 2.08491 0.00016 -0.00001 -0.00078 -0.00079 2.08412 A16 2.07878 0.00001 0.00000 0.00005 0.00006 2.07883 A17 2.10526 -0.00017 0.00001 0.00071 0.00072 2.10597 A18 2.09915 0.00015 -0.00001 -0.00076 -0.00077 2.09838 A19 1.96439 -0.00080 0.00014 0.00236 0.00248 1.96687 A20 1.94364 0.00235 0.00004 -0.00208 -0.00205 1.94159 A21 1.95846 -0.00013 0.00008 0.00072 0.00083 1.95929 A22 1.88933 -0.00079 -0.00012 0.00091 0.00083 1.89016 A23 1.79814 -0.00003 0.00001 0.00091 0.00091 1.79905 A24 1.90318 -0.00085 -0.00017 -0.00271 -0.00290 1.90028 A25 1.94755 0.00018 0.00003 -0.00016 -0.00013 1.94742 A26 1.96107 0.00221 0.00015 0.00079 0.00092 1.96199 A27 1.94413 -0.00095 0.00005 0.00018 0.00024 1.94438 A28 1.90366 -0.00116 -0.00008 0.00075 0.00070 1.90436 A29 1.78986 -0.00009 -0.00009 -0.00249 -0.00258 1.78728 A30 1.90972 -0.00045 -0.00009 0.00068 0.00058 1.91030 A31 1.55733 -0.00442 -0.00017 0.00096 0.00082 1.55815 A32 3.12295 -0.01634 -0.00007 -0.00334 -0.00345 3.11950 A33 1.44904 0.01009 -0.00029 0.00369 0.00350 1.45254 A34 1.56614 -0.01147 0.00010 -0.00439 -0.00437 1.56177 A35 3.00447 0.00572 -0.00038 0.00588 0.00538 3.00985 A36 1.71078 0.00589 0.00036 -0.00029 0.00001 1.71079 D1 -0.00013 -0.00009 -0.00001 -0.00101 -0.00102 -0.00115 D2 -3.13699 0.00030 -0.00004 -0.00164 -0.00169 -3.13868 D3 3.13596 -0.00019 0.00004 -0.00043 -0.00037 3.13558 D4 -0.00090 0.00020 0.00001 -0.00106 -0.00104 -0.00195 D5 -0.00039 -0.00003 0.00003 0.00113 0.00116 0.00077 D6 -3.14138 -0.00003 0.00002 0.00142 0.00144 -3.13994 D7 -3.13570 0.00008 -0.00002 0.00046 0.00042 -3.13528 D8 0.00650 0.00008 -0.00004 0.00075 0.00070 0.00720 D9 2.16958 0.00067 -0.00009 0.00186 0.00174 2.17132 D10 0.04426 0.00055 -0.00006 0.00050 0.00039 0.04465 D11 -2.09480 0.00002 0.00007 0.00503 0.00506 -2.08974 D12 -0.97792 0.00056 -0.00004 0.00249 0.00243 -0.97548 D13 -3.10324 0.00044 -0.00001 0.00112 0.00109 -3.10216 D14 1.04089 -0.00008 0.00012 0.00565 0.00576 1.04665 D15 0.00041 0.00016 -0.00001 0.00015 0.00014 0.00054 D16 -3.14120 0.00016 -0.00002 -0.00025 -0.00028 -3.14148 D17 3.13665 -0.00028 0.00002 0.00086 0.00090 3.13755 D18 -0.00496 -0.00028 0.00001 0.00046 0.00048 -0.00448 D19 -2.18869 -0.00110 0.00000 -0.00045 -0.00042 -2.18911 D20 -0.04421 -0.00086 0.00003 0.00099 0.00108 -0.04314 D21 2.10565 -0.00052 0.00007 0.00260 0.00270 2.10834 D22 0.95794 -0.00068 -0.00003 -0.00112 -0.00114 0.95680 D23 3.10241 -0.00044 0.00000 0.00032 0.00036 3.10277 D24 -1.03091 -0.00010 0.00004 0.00193 0.00198 -1.02893 D25 -0.00016 -0.00011 0.00001 0.00057 0.00058 0.00043 D26 -3.14076 -0.00006 0.00003 0.00009 0.00012 -3.14063 D27 3.14145 -0.00011 0.00002 0.00097 0.00100 -3.14074 D28 0.00085 -0.00006 0.00004 0.00050 0.00054 0.00138 D29 -0.00037 -0.00001 0.00001 -0.00044 -0.00043 -0.00080 D30 -3.14153 0.00005 0.00001 -0.00072 -0.00071 3.14095 D31 3.14022 -0.00006 -0.00001 0.00003 0.00003 3.14025 D32 -0.00093 0.00000 0.00000 -0.00024 -0.00024 -0.00118 D33 0.00065 0.00008 -0.00003 -0.00041 -0.00045 0.00020 D34 -3.14155 0.00008 -0.00002 -0.00070 -0.00073 3.14091 D35 -3.14138 0.00002 -0.00003 -0.00014 -0.00017 -3.14155 D36 -0.00039 0.00002 -0.00002 -0.00043 -0.00045 -0.00084 D37 -0.05715 -0.00072 0.00007 0.00004 0.00017 -0.05698 D38 -0.29260 -0.00023 -0.00060 0.04168 0.04106 -0.25153 D39 3.06167 0.00008 0.00036 0.00789 0.00809 3.06976 D40 -2.22547 -0.00073 -0.00005 -0.00220 -0.00217 -2.22764 D41 -2.46092 -0.00024 -0.00072 0.03944 0.03873 -2.42219 D42 0.89334 0.00007 0.00025 0.00565 0.00575 0.89910 D43 2.11339 0.00012 0.00008 -0.00239 -0.00222 2.11117 D44 1.87795 0.00061 -0.00059 0.03925 0.03867 1.91662 D45 -1.05097 0.00092 0.00038 0.00546 0.00570 -1.04528 D46 0.05689 0.00084 -0.00006 -0.00054 -0.00066 0.05623 D47 -3.08905 -0.00296 -0.00009 -0.00056 -0.00059 -3.08963 D48 -0.10925 -0.00039 0.00289 0.05001 0.05292 -0.05632 D49 2.22588 0.00176 0.00003 0.00036 0.00032 2.22620 D50 -0.92006 -0.00204 0.00000 0.00033 0.00040 -0.91966 D51 2.05974 0.00053 0.00298 0.05091 0.05391 2.11365 D52 -2.11214 0.00083 -0.00016 -0.00184 -0.00206 -2.11420 D53 1.02510 -0.00298 -0.00019 -0.00186 -0.00198 1.02312 D54 -2.27828 -0.00041 0.00279 0.04871 0.05153 -2.22676 Item Value Threshold Converged? Maximum Force 0.016345 0.000450 NO RMS Force 0.002538 0.000300 NO Maximum Displacement 0.016746 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-7.129716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093126 1.002583 -0.561783 2 6 0 0.318662 1.002620 -0.564158 3 6 0 1.025307 2.201002 -0.610488 4 6 0 0.313552 3.410031 -0.654166 5 6 0 -1.081689 3.411269 -0.650700 6 6 0 -1.795782 2.203819 -0.604464 7 6 0 -1.675475 -0.349265 -0.518012 8 6 0 0.911038 -0.350011 -0.519701 9 1 0 2.112793 2.207086 -0.612652 10 1 0 0.859847 4.351239 -0.691444 11 1 0 -1.626310 4.353733 -0.684166 12 1 0 -2.883415 2.210655 -0.601334 13 1 0 -2.372513 -0.486429 0.329933 14 1 0 1.624792 -0.455868 0.324850 15 16 0 -0.347662 -1.653609 -0.401342 16 8 0 0.722420 -2.660725 -0.317599 17 8 0 -1.500845 -2.569119 -0.296168 18 1 0 -2.308119 -0.561028 -1.398390 19 1 0 1.556570 -0.538647 -1.402421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411790 0.000000 3 C 2.434408 1.391982 0.000000 4 C 2.789818 2.409099 1.403658 0.000000 5 C 2.410354 2.787483 2.430184 1.395246 0.000000 6 C 1.392306 2.432155 2.821097 2.430372 1.403567 7 C 1.472596 2.409628 3.715728 4.255241 3.809436 8 C 2.418254 1.477327 2.555185 3.809592 4.258562 9 H 3.425104 2.161481 1.087506 2.164733 3.414121 10 H 3.878713 3.394456 2.158113 1.088898 2.157490 11 H 3.395508 3.876504 3.416249 2.157438 1.089024 12 H 2.160124 3.422576 3.908744 3.414951 2.165670 13 H 2.156187 3.202981 4.433041 4.833818 4.221364 14 H 3.209404 2.150232 2.879791 4.197975 4.819905 15 S 2.763478 2.743364 4.097171 5.112883 5.123862 16 O 4.095810 3.693766 4.879950 6.093811 6.343097 17 O 3.604696 4.017429 5.406874 6.258628 6.005532 18 H 2.149650 3.168740 4.400151 4.816257 4.224016 19 H 3.178513 2.147231 2.900874 4.206784 4.809088 6 7 8 9 10 6 C 0.000000 7 C 2.557379 0.000000 8 C 3.722380 2.586513 0.000000 9 H 3.908586 4.571090 2.826942 0.000000 10 H 3.416334 5.343470 4.704665 2.484648 0.000000 11 H 2.158056 4.706189 5.346999 4.312088 2.486169 12 H 1.087658 2.831828 4.578378 4.996222 4.313029 13 H 2.905710 1.106203 3.394436 5.316151 5.907147 14 H 4.431466 3.407865 1.110819 2.865027 4.972551 15 S 4.125295 1.864943 1.815957 4.582953 6.131919 16 O 5.485201 3.336602 2.327192 5.071073 7.023268 17 O 4.791969 2.237735 3.285054 5.997556 7.322599 18 H 2.921846 1.104602 3.343589 5.274875 5.887796 19 H 4.404102 3.356212 1.109724 2.910699 4.990179 11 12 13 14 15 11 H 0.000000 12 H 2.485952 0.000000 13 H 5.001238 2.898714 0.000000 14 H 5.892372 5.319031 3.997425 0.000000 15 S 6.148422 4.626292 2.448896 2.419197 0.000000 16 O 7.406317 6.067363 3.837378 2.467471 1.471860 17 O 6.934851 4.985064 2.342948 3.823754 1.476161 18 H 5.012969 2.940831 1.731130 4.295160 2.455856 19 H 5.880646 5.283357 4.294353 1.730598 2.423097 16 17 18 19 16 O 0.000000 17 O 2.225254 0.000000 18 H 3.842005 2.428788 0.000000 19 H 2.525047 3.833327 3.864755 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804330 -0.710309 0.018653 2 6 0 0.796682 0.701458 0.015848 3 6 0 1.991872 1.414654 -0.006158 4 6 0 3.205400 0.709528 -0.026195 5 6 0 3.214170 -0.685690 -0.024609 6 6 0 2.009972 -1.406382 -0.001985 7 6 0 -0.544641 -1.300019 0.051169 8 6 0 -0.559612 1.286439 0.043415 9 1 0 1.992046 2.502157 -0.008317 10 1 0 4.144198 1.260971 -0.042557 11 1 0 4.160053 -1.225147 -0.040847 12 1 0 2.022647 -2.493967 -0.001498 13 1 0 -0.724191 -2.001134 -0.785423 14 1 0 -0.715525 1.996266 -0.796677 15 16 0 -1.860748 0.020354 0.001289 16 8 0 -2.876848 1.084716 -0.031057 17 8 0 -2.774247 -1.138096 -0.049325 18 1 0 -0.704351 -1.930288 0.944142 19 1 0 -0.703177 1.934451 0.932773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7240356 0.6480833 0.5269914 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 338.2153531037 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 0.000007 -0.000091 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) = 0.138032465080E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0004 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 0.000248024 -0.000402988 -0.000272037 2 6 -0.000342209 -0.000693319 -0.000242509 3 6 0.000095356 0.001457189 0.000134731 4 6 0.001130564 -0.000500191 0.000013584 5 6 -0.001137403 -0.000556428 0.000055571 6 6 -0.000023856 0.001457970 0.000176427 7 6 0.006358364 0.010108843 -0.001518019 8 6 0.004756645 0.005309714 0.000056751 9 1 0.000060885 -0.000212639 -0.000029863 10 1 -0.000096858 0.000121775 0.000019667 11 1 0.000094713 0.000147285 -0.000020871 12 1 -0.000084359 -0.000192632 -0.000056992 13 1 -0.000637861 0.000005323 -0.000162124 14 1 0.000575740 -0.000297106 -0.000376734 15 16 -0.019919702 -0.020157580 0.003609136 16 8 0.008124493 0.008525753 -0.002028534 17 8 0.000959075 -0.002857716 0.000269252 18 1 -0.000584840 -0.000696316 0.000095601 19 1 0.000423228 -0.000566937 0.000276962 ------------------------------------------------------------------- Cartesian Forces: Max 0.020157580 RMS 0.004539921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015504497 RMS 0.002429608 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -1.23D-04 DEPred=-7.13D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 3.8589D+00 3.4842D-01 Trust test= 1.72D+00 RLast= 1.16D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00005 0.00110 0.01616 0.01670 0.01965 Eigenvalues --- 0.02086 0.02128 0.02134 0.02189 0.02222 Eigenvalues --- 0.02242 0.03966 0.05318 0.06240 0.07551 Eigenvalues --- 0.07837 0.08165 0.10672 0.11289 0.11521 Eigenvalues --- 0.15867 0.15994 0.16000 0.16005 0.19340 Eigenvalues --- 0.22001 0.22558 0.23852 0.24096 0.24766 Eigenvalues --- 0.33614 0.33654 0.33801 0.33815 0.34859 Eigenvalues --- 0.35299 0.36669 0.37040 0.37189 0.37289 Eigenvalues --- 0.37962 0.41603 0.42966 0.44515 0.46520 Eigenvalues --- 0.47676 0.53213 0.57328 0.62684 0.99091 Eigenvalues --- 6.18462 RFO step: Lambda=-2.41820244D-04 EMin= 4.50401095D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00725384 RMS(Int)= 0.00633762 Iteration 2 RMS(Cart)= 0.00051569 RMS(Int)= 0.00035402 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00035392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66790 -0.00127 -0.00096 0.00049 -0.00028 2.66761 R2 2.63108 0.00094 -0.00290 0.00237 -0.00053 2.63055 R3 2.78280 0.00005 -0.00228 -0.00096 -0.00314 2.77966 R4 2.63046 0.00092 -0.00323 0.00236 -0.00088 2.62959 R5 2.79174 -0.00055 -0.00203 -0.00164 -0.00362 2.78813 R6 2.65253 -0.00048 0.00084 -0.00027 0.00057 2.65310 R7 2.05509 0.00006 -0.00052 0.00028 -0.00024 2.05485 R8 2.63663 0.00078 -0.00328 0.00215 -0.00113 2.63550 R9 2.05772 0.00006 -0.00054 0.00022 -0.00031 2.05740 R10 2.65236 -0.00046 0.00111 -0.00005 0.00106 2.65341 R11 2.05796 0.00008 -0.00054 0.00028 -0.00026 2.05770 R12 2.05538 0.00008 -0.00066 0.00027 -0.00039 2.05499 R13 2.09042 0.00028 -0.00462 -0.00180 -0.00643 2.08399 R14 3.52423 0.00445 0.00568 0.01068 0.01623 3.54046 R15 2.08740 0.00039 -0.00102 -0.00025 -0.00127 2.08612 R16 2.09914 0.00011 -0.00002 -0.00096 -0.00097 2.09817 R17 3.43166 0.00812 -0.01306 0.00984 -0.00335 3.42831 R18 2.09707 0.00012 0.00039 -0.00028 0.00010 2.09718 R19 2.78141 -0.00004 0.00330 0.00105 0.00435 2.78576 R20 2.78954 0.00104 -0.00915 -0.00316 -0.01231 2.77723 A1 2.09971 -0.00002 -0.00049 -0.00066 -0.00119 2.09852 A2 1.97744 -0.00007 0.00086 0.00215 0.00312 1.98056 A3 2.20602 0.00009 -0.00036 -0.00148 -0.00192 2.20410 A4 2.10335 0.00016 0.00096 0.00000 0.00094 2.10428 A5 1.98330 -0.00034 -0.00018 0.00162 0.00151 1.98480 A6 2.19653 0.00018 -0.00078 -0.00161 -0.00243 2.19410 A7 2.07735 -0.00003 -0.00026 0.00039 0.00014 2.07748 A8 2.10892 -0.00020 0.00156 -0.00144 0.00010 2.10903 A9 2.09692 0.00023 -0.00129 0.00106 -0.00024 2.09667 A10 2.10338 -0.00009 -0.00031 -0.00024 -0.00055 2.10283 A11 2.08425 0.00019 -0.00154 0.00081 -0.00074 2.08351 A12 2.09556 -0.00010 0.00185 -0.00057 0.00128 2.09684 A13 2.10376 -0.00005 0.00000 -0.00002 -0.00001 2.10375 A14 2.09531 -0.00014 0.00158 -0.00078 0.00079 2.09610 A15 2.08412 0.00018 -0.00158 0.00081 -0.00078 2.08333 A16 2.07883 0.00003 0.00011 0.00053 0.00067 2.07950 A17 2.10597 -0.00021 0.00143 -0.00137 0.00005 2.10602 A18 2.09838 0.00018 -0.00154 0.00084 -0.00072 2.09766 A19 1.96687 -0.00098 0.00495 0.00353 0.00816 1.97503 A20 1.94159 0.00278 -0.00410 -0.00116 -0.00552 1.93606 A21 1.95929 -0.00031 0.00166 0.00597 0.00801 1.96729 A22 1.89016 -0.00084 0.00165 -0.00012 0.00182 1.89198 A23 1.79905 0.00002 0.00183 -0.00272 -0.00098 1.79807 A24 1.90028 -0.00094 -0.00580 -0.00601 -0.01192 1.88836 A25 1.94742 0.00004 -0.00027 0.00447 0.00451 1.95193 A26 1.96199 0.00216 0.00184 -0.00041 0.00120 1.96319 A27 1.94438 -0.00083 0.00049 0.00499 0.00531 1.94968 A28 1.90436 -0.00102 0.00140 -0.00054 0.00092 1.90528 A29 1.78728 -0.00008 -0.00516 -0.00502 -0.01022 1.77706 A30 1.91030 -0.00052 0.00116 -0.00404 -0.00284 1.90747 A31 1.55815 -0.00458 0.00165 -0.00215 -0.00017 1.55798 A32 3.11950 -0.01550 -0.00689 -0.00282 -0.00977 3.10974 A33 1.45254 0.00922 0.00700 0.00142 0.00879 1.46133 A34 1.56177 -0.01064 -0.00874 0.00023 -0.00850 1.55327 A35 3.00985 0.00466 0.01077 -0.00005 0.00936 3.01921 A36 1.71079 0.00603 0.00002 0.00055 -0.00024 1.71055 D1 -0.00115 -0.00006 -0.00204 0.00006 -0.00205 -0.00320 D2 -3.13868 0.00024 -0.00339 -0.00210 -0.00553 3.13897 D3 3.13558 -0.00013 -0.00074 0.00351 0.00288 3.13847 D4 -0.00195 0.00017 -0.00209 0.00134 -0.00060 -0.00254 D5 0.00077 -0.00003 0.00233 0.00051 0.00291 0.00368 D6 -3.13994 -0.00005 0.00289 -0.00040 0.00256 -3.13737 D7 -3.13528 0.00005 0.00084 -0.00343 -0.00272 -3.13800 D8 0.00720 0.00003 0.00140 -0.00434 -0.00307 0.00413 D9 2.17132 0.00067 0.00347 0.00007 0.00317 2.17449 D10 0.04465 0.00043 0.00078 -0.00146 -0.00098 0.04366 D11 -2.08974 -0.00015 0.01012 0.00291 0.01278 -2.07696 D12 -0.97548 0.00060 0.00487 0.00377 0.00846 -0.96702 D13 -3.10216 0.00036 0.00217 0.00224 0.00431 -3.09784 D14 1.04665 -0.00022 0.01152 0.00661 0.01807 1.06472 D15 0.00054 0.00013 0.00027 -0.00043 -0.00013 0.00041 D16 -3.14148 0.00013 -0.00056 0.00018 -0.00035 3.14135 D17 3.13755 -0.00022 0.00179 0.00202 0.00380 3.14135 D18 -0.00448 -0.00021 0.00096 0.00264 0.00358 -0.00090 D19 -2.18911 -0.00095 -0.00084 -0.00299 -0.00391 -2.19302 D20 -0.04314 -0.00066 0.00215 -0.00065 0.00159 -0.04154 D21 2.10834 -0.00037 0.00539 -0.00251 0.00276 2.11111 D22 0.95680 -0.00063 -0.00227 -0.00529 -0.00761 0.94919 D23 3.10277 -0.00034 0.00072 -0.00296 -0.00210 3.10067 D24 -1.02893 -0.00005 0.00396 -0.00482 -0.00094 -1.02987 D25 0.00043 -0.00009 0.00117 0.00023 0.00141 0.00184 D26 -3.14063 -0.00004 0.00025 0.00037 0.00061 -3.14002 D27 -3.14074 -0.00010 0.00200 -0.00038 0.00163 -3.13911 D28 0.00138 -0.00005 0.00108 -0.00024 0.00083 0.00222 D29 -0.00080 0.00000 -0.00086 0.00035 -0.00053 -0.00133 D30 3.14095 0.00005 -0.00142 0.00049 -0.00096 3.13999 D31 3.14025 -0.00005 0.00006 0.00021 0.00028 3.14053 D32 -0.00118 0.00000 -0.00049 0.00034 -0.00016 -0.00134 D33 0.00020 0.00007 -0.00090 -0.00072 -0.00165 -0.00145 D34 3.14091 0.00008 -0.00145 0.00019 -0.00130 3.13961 D35 -3.14155 0.00001 -0.00035 -0.00085 -0.00122 3.14041 D36 -0.00084 0.00002 -0.00090 0.00005 -0.00087 -0.00171 D37 -0.05698 -0.00053 0.00034 0.00101 0.00164 -0.05534 D38 -0.25153 -0.00022 0.08213 -0.19565 -0.11375 -0.36528 D39 3.06976 -0.00012 0.01618 0.00700 0.02146 3.09121 D40 -2.22764 -0.00056 -0.00433 -0.00259 -0.00625 -2.23389 D41 -2.42219 -0.00025 0.07745 -0.19925 -0.12164 -2.54383 D42 0.89910 -0.00014 0.01150 0.00340 0.01357 0.91266 D43 2.11117 0.00030 -0.00444 0.00358 -0.00021 2.11096 D44 1.91662 0.00061 0.07734 -0.19308 -0.11559 1.80102 D45 -1.04528 0.00072 0.01139 0.00956 0.01961 -1.02567 D46 0.05623 0.00063 -0.00133 -0.00026 -0.00180 0.05443 D47 -3.08963 -0.00236 -0.00117 -0.00506 -0.00724 -3.09687 D48 -0.05632 -0.00029 0.10585 0.04533 0.15114 0.09482 D49 2.22620 0.00144 0.00064 0.00482 0.00556 2.23176 D50 -0.91966 -0.00155 0.00080 0.00002 0.00012 -0.91955 D51 2.11365 0.00052 0.10782 0.05041 0.15850 2.27214 D52 -2.11420 0.00055 -0.00412 -0.00342 -0.00741 -2.12161 D53 1.02312 -0.00244 -0.00396 -0.00823 -0.01286 1.01026 D54 -2.22676 -0.00036 0.10305 0.04216 0.14552 -2.08123 Item Value Threshold Converged? Maximum Force 0.015504 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.035987 0.001800 NO RMS Displacement 0.007052 0.001200 NO Predicted change in Energy=-2.261493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096500 1.003510 -0.562008 2 6 0 0.315136 1.001876 -0.565311 3 6 0 1.024053 2.198339 -0.612571 4 6 0 0.314847 3.409207 -0.656493 5 6 0 -1.079784 3.412890 -0.650605 6 6 0 -1.796183 2.206238 -0.602292 7 6 0 -1.683962 -0.344147 -0.513499 8 6 0 0.907221 -0.348627 -0.516072 9 1 0 2.111424 2.202243 -0.615087 10 1 0 0.863846 4.348595 -0.695069 11 1 0 -1.623491 4.355751 -0.683333 12 1 0 -2.883576 2.215793 -0.596087 13 1 0 -2.382898 -0.482597 0.328221 14 1 0 1.625155 -0.454435 0.324254 15 16 0 -0.348281 -1.652546 -0.394508 16 8 0 0.733490 -2.651090 -0.318150 17 8 0 -1.487150 -2.578045 -0.315212 18 1 0 -2.308952 -0.568768 -1.395310 19 1 0 1.555648 -0.544850 -1.395074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411640 0.000000 3 C 2.434526 1.391517 0.000000 4 C 2.790736 2.409058 1.403960 0.000000 5 C 2.411067 2.786766 2.429549 1.394648 0.000000 6 C 1.392025 2.430951 2.820266 2.430333 1.404126 7 C 1.470932 2.410571 3.715830 4.254803 3.807776 8 C 2.417701 1.475414 2.551469 3.806828 4.256207 9 H 3.424990 2.161021 1.087381 2.164755 3.413317 10 H 3.879466 3.393884 2.157794 1.088732 2.157595 11 H 3.395580 3.875652 3.415980 2.157271 1.088887 12 H 2.159730 3.421447 3.907703 3.414352 2.165567 13 H 2.157739 3.206469 4.436194 4.836696 4.222680 14 H 3.212238 2.151353 2.876834 4.196010 4.819051 15 S 2.764511 2.741396 4.093918 5.111724 5.124386 16 O 4.094439 3.685142 4.867040 6.084155 6.338008 17 O 3.611239 4.015795 5.404480 6.261857 6.014128 18 H 2.153251 3.168857 4.402100 4.822288 4.233089 19 H 3.182029 2.149358 2.901722 4.209473 4.812842 6 7 8 9 10 6 C 0.000000 7 C 2.554396 0.000000 8 C 3.720639 2.591188 0.000000 9 H 3.907630 4.571583 2.822560 0.000000 10 H 3.416731 5.342856 4.700831 2.483883 0.000000 11 H 2.157961 4.703354 5.344497 4.311826 2.487375 12 H 1.087453 2.828284 4.577422 4.995054 4.312982 13 H 2.905155 1.102802 3.399362 5.319504 5.910066 14 H 4.432068 3.415296 1.110303 2.859503 4.968673 15 S 4.126719 1.873529 1.814185 4.578012 6.129705 16 O 5.483942 3.347271 2.317476 5.053881 7.011038 17 O 4.802841 2.251300 3.277752 5.990894 7.324603 18 H 2.931291 1.103929 3.341450 5.275128 5.893848 19 H 4.408147 3.363411 1.109778 2.909258 4.991433 11 12 13 14 15 11 H 0.000000 12 H 2.484923 0.000000 13 H 5.000955 2.895917 0.000000 14 H 5.891250 5.320320 4.008154 0.000000 15 S 6.148920 4.629515 2.455766 2.417961 0.000000 16 O 7.401658 6.070171 3.851238 2.456226 1.474160 17 O 6.944899 5.000978 2.367968 3.821659 1.469646 18 H 5.022714 2.953427 1.727267 4.295017 2.453653 19 H 5.884674 5.288312 4.299508 1.723106 2.419312 16 17 18 19 16 O 0.000000 17 O 2.221842 0.000000 18 H 3.840936 2.424698 0.000000 19 H 2.504388 3.815574 3.864674 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805617 -0.713447 0.018325 2 6 0 0.794399 0.698149 0.017982 3 6 0 1.986727 1.415284 -0.001803 4 6 0 3.203070 0.714421 -0.021959 5 6 0 3.216077 -0.680164 -0.024353 6 6 0 2.013569 -1.404852 -0.005044 7 6 0 -0.538585 -1.310155 0.044769 8 6 0 -0.560847 1.280933 0.040736 9 1 0 1.983239 2.502659 -0.002376 10 1 0 4.139345 1.269876 -0.036004 11 1 0 4.163061 -1.217379 -0.041540 12 1 0 2.030296 -2.492170 -0.008887 13 1 0 -0.717775 -2.012547 -0.786321 14 1 0 -0.717171 1.995599 -0.794482 15 16 0 -1.860730 0.016279 -0.006382 16 8 0 -2.869411 1.091034 -0.031151 17 8 0 -2.781270 -1.129059 -0.032192 18 1 0 -0.710581 -1.933989 0.939144 19 1 0 -0.713450 1.930666 0.927396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7243124 0.6483350 0.5271075 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 338.2489267682 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000042 -0.000213 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.135289037306E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0004 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 -0.000342383 0.000255678 0.000093158 2 6 -0.000100242 -0.000248777 -0.000141555 3 6 0.000080632 0.002026411 0.000051323 4 6 0.001483038 -0.000662912 0.000031206 5 6 -0.001619387 -0.000815997 0.000069168 6 6 0.000027222 0.002023551 -0.000004053 7 6 0.008312725 0.005887067 -0.001175180 8 6 0.004911604 0.005119879 -0.000092700 9 1 0.000129261 -0.000206104 -0.000042143 10 1 -0.000124001 0.000231339 0.000007933 11 1 0.000093966 0.000222118 -0.000021920 12 1 -0.000194004 -0.000196430 -0.000083842 13 1 -0.001081043 0.000118264 0.000885682 14 1 0.000574469 -0.000036752 0.000237720 15 16 -0.015383456 -0.018276976 0.000509166 16 8 0.007198939 0.008287017 -0.000510347 17 8 -0.003532581 -0.003441037 0.000749102 18 1 -0.000767909 -0.000052767 -0.000304104 19 1 0.000333151 -0.000233571 -0.000258614 ------------------------------------------------------------------- Cartesian Forces: Max 0.018276976 RMS 0.003951583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012762566 RMS 0.002124926 Search for a local minimum. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.74D-04 DEPred=-2.26D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.37D-01 DXNew= 3.8589D+00 1.0118D+00 Trust test= 1.21D+00 RLast= 3.37D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00114 0.01605 0.01673 0.01965 Eigenvalues --- 0.02086 0.02128 0.02134 0.02189 0.02222 Eigenvalues --- 0.02242 0.03897 0.05322 0.06111 0.07469 Eigenvalues --- 0.07691 0.08054 0.10681 0.11232 0.11535 Eigenvalues --- 0.15990 0.15999 0.16005 0.16016 0.19296 Eigenvalues --- 0.22001 0.22577 0.23352 0.24076 0.24778 Eigenvalues --- 0.33612 0.33654 0.33801 0.33810 0.34783 Eigenvalues --- 0.35292 0.36719 0.37039 0.37196 0.37279 Eigenvalues --- 0.38382 0.41625 0.43326 0.44557 0.46535 Eigenvalues --- 0.47678 0.52695 0.56428 0.59358 1.03038 Eigenvalues --- 5.12721 RFO step: Lambda=-2.25915468D-04 EMin= 1.07001624D-04 Quartic linear search produced a step of 0.33343. Iteration 1 RMS(Cart)= 0.00606268 RMS(Int)= 0.01845628 Iteration 2 RMS(Cart)= 0.00091940 RMS(Int)= 0.00040763 Iteration 3 RMS(Cart)= 0.00006751 RMS(Int)= 0.00031881 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00031881 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66761 -0.00075 -0.00009 -0.00257 -0.00253 2.66508 R2 2.63055 0.00132 -0.00018 -0.00084 -0.00102 2.62953 R3 2.77966 0.00083 -0.00105 -0.00144 -0.00245 2.77721 R4 2.62959 0.00142 -0.00029 -0.00084 -0.00113 2.62846 R5 2.78813 0.00051 -0.00121 -0.00018 -0.00132 2.78680 R6 2.65310 -0.00046 0.00019 -0.00023 -0.00004 2.65306 R7 2.05485 0.00013 -0.00008 -0.00023 -0.00031 2.05455 R8 2.63550 0.00116 -0.00038 -0.00055 -0.00093 2.63457 R9 2.05740 0.00014 -0.00010 -0.00024 -0.00035 2.05706 R10 2.65341 -0.00072 0.00035 -0.00039 -0.00004 2.65337 R11 2.05770 0.00015 -0.00009 -0.00022 -0.00031 2.05739 R12 2.05499 0.00019 -0.00013 -0.00020 -0.00033 2.05466 R13 2.08399 0.00135 -0.00214 -0.00047 -0.00261 2.08138 R14 3.54046 0.00183 0.00541 0.01163 0.01695 3.55741 R15 2.08612 0.00069 -0.00042 0.00053 0.00010 2.08623 R16 2.09817 0.00055 -0.00032 0.00129 0.00097 2.09914 R17 3.42831 0.00903 -0.00112 0.00011 -0.00110 3.42721 R18 2.09718 0.00044 0.00003 0.00136 0.00139 2.09857 R19 2.78576 -0.00036 0.00145 -0.00382 -0.00237 2.78338 R20 2.77723 0.00494 -0.00410 -0.00406 -0.00817 2.76906 A1 2.09852 0.00005 -0.00040 0.00013 -0.00028 2.09824 A2 1.98056 -0.00025 0.00104 0.00094 0.00203 1.98259 A3 2.20410 0.00020 -0.00064 -0.00107 -0.00175 2.20235 A4 2.10428 -0.00005 0.00031 0.00028 0.00056 2.10485 A5 1.98480 -0.00072 0.00050 0.00104 0.00161 1.98641 A6 2.19410 0.00077 -0.00081 -0.00132 -0.00218 2.19191 A7 2.07748 -0.00005 0.00005 0.00010 0.00016 2.07765 A8 2.10903 -0.00019 0.00003 -0.00027 -0.00024 2.10878 A9 2.09667 0.00024 -0.00008 0.00017 0.00008 2.09676 A10 2.10283 0.00002 -0.00018 -0.00038 -0.00056 2.10227 A11 2.08351 0.00022 -0.00025 0.00018 -0.00007 2.08344 A12 2.09684 -0.00024 0.00043 0.00021 0.00063 2.09747 A13 2.10375 0.00001 0.00000 -0.00032 -0.00032 2.10343 A14 2.09610 -0.00020 0.00026 0.00014 0.00040 2.09650 A15 2.08333 0.00019 -0.00026 0.00018 -0.00008 2.08325 A16 2.07950 0.00002 0.00022 0.00020 0.00043 2.07993 A17 2.10602 -0.00021 0.00002 -0.00035 -0.00034 2.10568 A18 2.09766 0.00019 -0.00024 0.00016 -0.00009 2.09757 A19 1.97503 -0.00150 0.00272 0.00273 0.00553 1.98056 A20 1.93606 0.00333 -0.00184 -0.00097 -0.00297 1.93310 A21 1.96729 -0.00071 0.00267 0.00051 0.00314 1.97043 A22 1.89198 -0.00099 0.00061 0.00051 0.00131 1.89328 A23 1.79807 0.00025 -0.00033 -0.00086 -0.00123 1.79684 A24 1.88836 -0.00066 -0.00397 -0.00205 -0.00611 1.88225 A25 1.95193 0.00013 0.00151 -0.00064 0.00059 1.95252 A26 1.96319 0.00169 0.00040 0.00192 0.00214 1.96533 A27 1.94968 -0.00110 0.00177 0.00090 0.00304 1.95272 A28 1.90528 -0.00087 0.00031 0.00105 0.00166 1.90694 A29 1.77706 0.00011 -0.00341 -0.00480 -0.00823 1.76883 A30 1.90747 -0.00016 -0.00095 0.00100 -0.00016 1.90730 A31 1.55798 -0.00412 -0.00006 -0.00264 -0.00246 1.55552 A32 3.10974 -0.01276 -0.00326 -0.00513 -0.00905 3.10069 A33 1.46133 0.00585 0.00293 0.00188 0.00517 1.46650 A34 1.55327 -0.00804 -0.00283 -0.00523 -0.00807 1.54520 A35 3.01921 0.00174 0.00312 -0.00115 0.00103 3.02023 A36 1.71055 0.00628 -0.00008 0.00594 0.00537 1.71592 D1 -0.00320 -0.00009 -0.00068 0.00031 -0.00031 -0.00352 D2 3.13897 0.00029 -0.00184 -0.00341 -0.00541 3.13356 D3 3.13847 -0.00017 0.00096 0.00171 0.00283 3.14130 D4 -0.00254 0.00021 -0.00020 -0.00201 -0.00227 -0.00481 D5 0.00368 -0.00003 0.00097 0.00046 0.00144 0.00513 D6 -3.13737 -0.00006 0.00085 0.00022 0.00109 -3.13628 D7 -3.13800 0.00006 -0.00091 -0.00113 -0.00213 -3.14013 D8 0.00413 0.00003 -0.00102 -0.00138 -0.00248 0.00165 D9 2.17449 0.00064 0.00106 0.00061 0.00152 2.17601 D10 0.04366 0.00052 -0.00033 -0.00129 -0.00195 0.04172 D11 -2.07696 -0.00055 0.00426 0.00171 0.00589 -2.07106 D12 -0.96702 0.00055 0.00282 0.00211 0.00489 -0.96213 D13 -3.09784 0.00044 0.00144 0.00021 0.00142 -3.09643 D14 1.06472 -0.00063 0.00603 0.00321 0.00926 1.07398 D15 0.00041 0.00016 -0.00004 -0.00085 -0.00099 -0.00058 D16 3.14135 0.00017 -0.00012 -0.00124 -0.00144 3.13991 D17 3.14135 -0.00026 0.00127 0.00334 0.00475 -3.13709 D18 -0.00090 -0.00026 0.00119 0.00296 0.00430 0.00340 D19 -2.19302 -0.00098 -0.00130 0.00200 0.00108 -2.19194 D20 -0.04154 -0.00075 0.00053 0.00434 0.00534 -0.03620 D21 2.11111 -0.00053 0.00092 0.00778 0.00905 2.12016 D22 0.94919 -0.00058 -0.00254 -0.00194 -0.00432 0.94487 D23 3.10067 -0.00035 -0.00070 0.00040 -0.00006 3.10061 D24 -1.02987 -0.00012 -0.00031 0.00383 0.00365 -1.02621 D25 0.00184 -0.00011 0.00047 0.00063 0.00115 0.00299 D26 -3.14002 -0.00005 0.00020 0.00013 0.00036 -3.13966 D27 -3.13911 -0.00012 0.00054 0.00101 0.00160 -3.13751 D28 0.00222 -0.00006 0.00028 0.00051 0.00080 0.00302 D29 -0.00133 -0.00001 -0.00018 0.00014 -0.00002 -0.00135 D30 3.13999 0.00007 -0.00032 -0.00029 -0.00063 3.13936 D31 3.14053 -0.00007 0.00009 0.00065 0.00078 3.14131 D32 -0.00134 0.00000 -0.00005 0.00022 0.00017 -0.00116 D33 -0.00145 0.00008 -0.00055 -0.00069 -0.00128 -0.00273 D34 3.13961 0.00011 -0.00043 -0.00044 -0.00093 3.13868 D35 3.14041 0.00001 -0.00041 -0.00026 -0.00067 3.13974 D36 -0.00171 0.00003 -0.00029 -0.00002 -0.00032 -0.00203 D37 -0.05534 -0.00067 0.00055 0.00319 0.00420 -0.05114 D38 -0.36528 -0.00025 -0.03793 0.31028 0.27239 -0.09289 D39 3.09121 -0.00088 0.00715 0.01298 0.02002 3.11123 D40 -2.23389 -0.00033 -0.00208 0.00004 -0.00170 -2.23559 D41 -2.54383 0.00009 -0.04056 0.30714 0.26648 -2.27735 D42 0.91266 -0.00054 0.00452 0.00984 0.01412 0.92678 D43 2.11096 0.00018 -0.00007 0.00179 0.00205 2.11301 D44 1.80102 0.00060 -0.03854 0.30888 0.27023 2.07125 D45 -1.02567 -0.00003 0.00654 0.01158 0.01787 -1.00780 D46 0.05443 0.00076 -0.00060 -0.00424 -0.00536 0.04908 D47 -3.09687 -0.00312 -0.00241 0.00351 0.00265 -3.09422 D48 0.09482 -0.00034 0.05039 0.07522 0.12578 0.22059 D49 2.23176 0.00150 0.00185 -0.00293 -0.00182 2.22994 D50 -0.91955 -0.00238 0.00004 0.00482 0.00619 -0.91336 D51 2.27214 0.00039 0.05285 0.07653 0.12931 2.40146 D52 -2.12161 0.00110 -0.00247 -0.00752 -0.01071 -2.13232 D53 1.01026 -0.00278 -0.00429 0.00023 -0.00270 1.00756 D54 -2.08123 0.00000 0.04852 0.07194 0.12042 -1.96081 Item Value Threshold Converged? Maximum Force 0.012763 0.000450 NO RMS Force 0.002125 0.000300 NO Maximum Displacement 0.042201 0.001800 NO RMS Displacement 0.006609 0.001200 NO Predicted change in Energy=-1.055391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098552 1.004345 -0.562303 2 6 0 0.311733 1.000866 -0.568284 3 6 0 1.022499 2.195522 -0.615949 4 6 0 0.315688 3.407800 -0.658835 5 6 0 -1.078429 3.413550 -0.650108 6 6 0 -1.796118 2.207765 -0.599960 7 6 0 -1.689884 -0.340059 -0.509962 8 6 0 0.904063 -0.348585 -0.514391 9 1 0 2.109713 2.197176 -0.619154 10 1 0 0.866500 4.345885 -0.698065 11 1 0 -1.621097 4.356868 -0.681422 12 1 0 -2.883302 2.218713 -0.590660 13 1 0 -2.389023 -0.479529 0.329606 14 1 0 1.623307 -0.451533 0.325848 15 16 0 -0.347931 -1.655140 -0.393623 16 8 0 0.743361 -2.640731 -0.309129 17 8 0 -1.478574 -2.585556 -0.337544 18 1 0 -2.313155 -0.569794 -1.391741 19 1 0 1.559246 -0.548226 -1.388529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410302 0.000000 3 C 2.433236 1.390922 0.000000 4 C 2.790339 2.408640 1.403937 0.000000 5 C 2.410888 2.785729 2.428715 1.394156 0.000000 6 C 1.391488 2.429124 2.818689 2.429665 1.404104 7 C 1.469637 2.409969 3.714489 4.253343 3.805666 8 C 2.417267 1.474713 2.548887 3.804929 4.254686 9 H 3.423308 2.160203 1.087219 2.164650 3.412443 10 H 3.878885 3.393193 2.157577 1.088548 2.157382 11 H 3.395093 3.874452 3.415305 2.156937 1.088724 12 H 2.158895 3.419342 3.905952 3.413519 2.165349 13 H 2.159329 3.208093 4.437168 4.837748 4.222980 14 H 3.211994 2.151549 2.873126 4.192126 4.815675 15 S 2.768527 2.742268 4.093300 5.113129 5.127478 16 O 4.091859 3.676234 4.854009 6.073707 6.331626 17 O 3.616950 4.015080 5.402924 6.264418 6.020555 18 H 2.154332 3.167822 4.401752 4.823819 4.235753 19 H 3.187008 2.151460 2.900540 4.210586 4.816457 6 7 8 9 10 6 C 0.000000 7 C 2.551626 0.000000 8 C 3.719305 2.593964 0.000000 9 H 3.905892 4.570166 2.818771 0.000000 10 H 3.416243 5.341213 4.698213 2.483698 0.000000 11 H 2.157757 4.700559 5.342811 4.311275 2.487677 12 H 1.087279 2.824548 4.576131 4.993142 4.312471 13 H 2.904683 1.101419 3.402043 5.320105 5.910936 14 H 4.429611 3.418806 1.110815 2.853994 4.963505 15 S 4.130600 1.882501 1.813604 4.575065 6.130239 16 O 5.481008 3.354714 2.306922 5.036703 6.998517 17 O 4.810991 2.261999 3.272961 5.985786 7.326270 18 H 2.934124 1.103984 3.342031 5.273972 5.895363 19 H 4.413140 3.372248 1.110513 2.903822 4.990888 11 12 13 14 15 11 H 0.000000 12 H 2.484574 0.000000 13 H 5.000263 2.893391 0.000000 14 H 5.887400 5.317868 4.012429 0.000000 15 S 6.152075 4.633969 2.463976 2.419108 0.000000 16 O 7.395651 6.070102 3.858834 2.443376 1.472904 17 O 6.952397 5.011820 2.389426 3.823063 1.465324 18 H 5.025486 2.956784 1.725381 4.296491 2.456893 19 H 5.888509 5.294222 4.306453 1.718296 2.419178 16 17 18 19 16 O 0.000000 17 O 2.222802 0.000000 18 H 3.847482 2.423047 0.000000 19 H 2.491857 3.805738 3.872463 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807340 -0.715354 0.016765 2 6 0 0.792843 0.694864 0.021570 3 6 0 1.982574 1.415210 0.004018 4 6 0 3.201047 0.718157 -0.017893 5 6 0 3.217534 -0.675879 -0.025578 6 6 0 2.016613 -1.403240 -0.009898 7 6 0 -0.533128 -1.317471 0.037614 8 6 0 -0.562273 1.276329 0.040002 9 1 0 1.975651 2.502405 0.006084 10 1 0 4.135421 1.276494 -0.029869 11 1 0 4.165503 -1.210957 -0.044689 12 1 0 2.035790 -2.490314 -0.018731 13 1 0 -0.712061 -2.018871 -0.792533 14 1 0 -0.716185 1.993556 -0.794148 15 16 0 -1.863325 0.013779 -0.008884 16 8 0 -2.860786 1.097050 -0.041122 17 8 0 -2.786285 -1.124332 -0.013589 18 1 0 -0.709934 -1.941327 0.931103 19 1 0 -0.719727 1.931116 0.923010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7234377 0.6485169 0.5271713 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 338.2802812183 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000067 0.000026 -0.000168 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.133225453227E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0004 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 -0.001350177 0.000024773 0.000409101 2 6 0.000943308 -0.000688493 0.000094639 3 6 0.000465297 0.002675935 -0.000057781 4 6 0.001874862 -0.000621072 0.000027022 5 6 -0.002012767 -0.000728755 0.000082792 6 6 -0.000410465 0.002646453 -0.000165004 7 6 0.009151017 0.002362770 -0.000690354 8 6 0.005482134 0.005627512 -0.000880400 9 1 0.000237090 -0.000158455 -0.000067310 10 1 -0.000094234 0.000321666 -0.000007855 11 1 0.000055530 0.000301680 -0.000026204 12 1 -0.000316021 -0.000155349 -0.000085439 13 1 -0.000918441 0.000186648 0.001200729 14 1 0.000187246 -0.000009648 0.000401275 15 16 -0.014032095 -0.013812143 -0.000581548 16 8 0.007093520 0.005977088 0.000770930 17 8 -0.005728769 -0.004109539 0.000174730 18 1 -0.000567374 0.000147732 -0.000289120 19 1 -0.000059662 0.000011198 -0.000310203 ------------------------------------------------------------------- Cartesian Forces: Max 0.014032095 RMS 0.003520838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011366568 RMS 0.002070648 Search for a local minimum. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -2.06D-04 DEPred=-1.06D-04 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 3.8589D+00 1.5519D+00 Trust test= 1.96D+00 RLast= 5.17D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00085 0.01626 0.01674 0.01959 Eigenvalues --- 0.02086 0.02128 0.02134 0.02189 0.02222 Eigenvalues --- 0.02239 0.03804 0.05320 0.06162 0.07416 Eigenvalues --- 0.07591 0.07945 0.10689 0.11168 0.11568 Eigenvalues --- 0.15979 0.15999 0.16004 0.16024 0.19571 Eigenvalues --- 0.22000 0.22562 0.23460 0.24121 0.24759 Eigenvalues --- 0.33612 0.33654 0.33801 0.33847 0.34950 Eigenvalues --- 0.35273 0.36242 0.37133 0.37207 0.37271 Eigenvalues --- 0.38422 0.41400 0.42748 0.44417 0.46548 Eigenvalues --- 0.47681 0.52161 0.57411 0.59979 1.09802 Eigenvalues --- 3.07586 RFO step: Lambda=-3.27582692D-04 EMin= 9.32644292D-05 Quartic linear search produced a step of 0.79912. Iteration 1 RMS(Cart)= 0.00830738 RMS(Int)= 0.00333333 Iteration 2 RMS(Cart)= 0.00055025 RMS(Int)= 0.00051101 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00051062 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00051062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66508 0.00013 -0.00202 0.00123 -0.00047 2.66462 R2 2.62953 0.00220 -0.00081 0.00308 0.00226 2.63180 R3 2.77721 0.00121 -0.00196 -0.00114 -0.00300 2.77421 R4 2.62846 0.00230 -0.00090 0.00303 0.00213 2.63059 R5 2.78680 0.00064 -0.00106 -0.00186 -0.00276 2.78405 R6 2.65306 -0.00022 -0.00004 -0.00178 -0.00181 2.65125 R7 2.05455 0.00024 -0.00024 0.00025 0.00000 2.05455 R8 2.63457 0.00179 -0.00074 0.00238 0.00163 2.63620 R9 2.05706 0.00023 -0.00028 0.00015 -0.00013 2.05693 R10 2.65337 -0.00049 -0.00003 -0.00158 -0.00162 2.65176 R11 2.05739 0.00023 -0.00025 0.00022 -0.00003 2.05736 R12 2.05466 0.00031 -0.00026 0.00031 0.00005 2.05471 R13 2.08138 0.00147 -0.00209 -0.00055 -0.00264 2.07874 R14 3.55741 -0.00053 0.01355 0.01366 0.02698 3.58439 R15 2.08623 0.00052 0.00008 -0.00038 -0.00030 2.08593 R16 2.09914 0.00043 0.00077 -0.00029 0.00048 2.09962 R17 3.42721 0.01000 -0.00088 0.01181 0.01070 3.43792 R18 2.09857 0.00021 0.00111 -0.00018 0.00093 2.09950 R19 2.78338 0.00130 -0.00190 0.00371 0.00182 2.78520 R20 2.76906 0.00704 -0.00653 0.00016 -0.00636 2.76270 A1 2.09824 0.00001 -0.00023 -0.00047 -0.00073 2.09750 A2 1.98259 -0.00059 0.00162 0.00021 0.00194 1.98453 A3 2.20235 0.00059 -0.00140 0.00025 -0.00122 2.20113 A4 2.10485 -0.00012 0.00045 -0.00032 0.00006 2.10491 A5 1.98641 -0.00128 0.00129 -0.00017 0.00127 1.98768 A6 2.19191 0.00140 -0.00175 0.00049 -0.00136 2.19056 A7 2.07765 -0.00013 0.00013 0.00001 0.00017 2.07781 A8 2.10878 -0.00009 -0.00019 -0.00134 -0.00155 2.10724 A9 2.09676 0.00023 0.00006 0.00133 0.00138 2.09814 A10 2.10227 0.00017 -0.00045 0.00039 -0.00003 2.10224 A11 2.08344 0.00016 -0.00006 0.00117 0.00110 2.08454 A12 2.09747 -0.00034 0.00050 -0.00156 -0.00107 2.09641 A13 2.10343 0.00014 -0.00025 0.00042 0.00019 2.10362 A14 2.09650 -0.00028 0.00032 -0.00161 -0.00130 2.09520 A15 2.08325 0.00013 -0.00007 0.00119 0.00112 2.08437 A16 2.07993 -0.00006 0.00034 -0.00002 0.00035 2.08028 A17 2.10568 -0.00013 -0.00027 -0.00133 -0.00161 2.10407 A18 2.09757 0.00019 -0.00007 0.00134 0.00126 2.09884 A19 1.98056 -0.00159 0.00442 0.00053 0.00532 1.98588 A20 1.93310 0.00420 -0.00237 0.00298 0.00020 1.93329 A21 1.97043 -0.00127 0.00251 0.00422 0.00655 1.97698 A22 1.89328 -0.00123 0.00104 -0.00111 0.00013 1.89341 A23 1.79684 0.00052 -0.00099 -0.00081 -0.00189 1.79494 A24 1.88225 -0.00096 -0.00488 -0.00662 -0.01144 1.87081 A25 1.95252 -0.00053 0.00047 0.00135 0.00141 1.95393 A26 1.96533 0.00183 0.00171 0.00409 0.00535 1.97068 A27 1.95272 -0.00067 0.00243 0.00256 0.00566 1.95838 A28 1.90694 -0.00065 0.00133 -0.00129 0.00048 1.90742 A29 1.76883 0.00035 -0.00658 -0.00396 -0.01060 1.75823 A30 1.90730 -0.00053 -0.00013 -0.00376 -0.00411 1.90319 A31 1.55552 -0.00417 -0.00197 -0.00714 -0.00849 1.54702 A32 3.10069 -0.01137 -0.00723 -0.00880 -0.01674 3.08395 A33 1.46650 0.00470 0.00413 0.00565 0.01107 1.47757 A34 1.54520 -0.00718 -0.00645 -0.00138 -0.00827 1.53694 A35 3.02023 0.00054 0.00082 -0.00362 -0.00451 3.01572 A36 1.71592 0.00665 0.00429 0.00269 0.00572 1.72164 D1 -0.00352 0.00003 -0.00025 -0.00016 -0.00029 -0.00380 D2 3.13356 0.00012 -0.00432 0.00052 -0.00397 3.12959 D3 3.14130 -0.00005 0.00226 0.00065 0.00306 -3.13882 D4 -0.00481 0.00004 -0.00181 0.00133 -0.00062 -0.00543 D5 0.00513 -0.00006 0.00115 -0.00077 0.00035 0.00547 D6 -3.13628 -0.00008 0.00087 -0.00145 -0.00060 -3.13688 D7 -3.14013 0.00002 -0.00170 -0.00169 -0.00344 3.13962 D8 0.00165 0.00000 -0.00198 -0.00236 -0.00439 -0.00274 D9 2.17601 0.00064 0.00122 0.00056 0.00175 2.17776 D10 0.04172 0.00024 -0.00156 -0.00062 -0.00244 0.03928 D11 -2.07106 -0.00067 0.00471 0.00283 0.00763 -2.06343 D12 -0.96213 0.00056 0.00391 0.00142 0.00533 -0.95680 D13 -3.09643 0.00015 0.00113 0.00025 0.00115 -3.09528 D14 1.07398 -0.00075 0.00740 0.00370 0.01122 1.08520 D15 -0.00058 0.00003 -0.00079 0.00097 0.00004 -0.00053 D16 3.13991 0.00006 -0.00115 0.00209 0.00082 3.14073 D17 -3.13709 -0.00007 0.00380 0.00020 0.00418 -3.13291 D18 0.00340 -0.00004 0.00344 0.00132 0.00495 0.00836 D19 -2.19194 -0.00027 0.00086 -0.00392 -0.00250 -2.19444 D20 -0.03620 -0.00015 0.00427 -0.00150 0.00330 -0.03290 D21 2.12016 0.00002 0.00723 -0.00140 0.00632 2.12648 D22 0.94487 -0.00017 -0.00345 -0.00320 -0.00640 0.93848 D23 3.10061 -0.00005 -0.00005 -0.00078 -0.00059 3.10002 D24 -1.02621 0.00012 0.00292 -0.00068 0.00243 -1.02379 D25 0.00299 -0.00004 0.00092 -0.00085 0.00013 0.00312 D26 -3.13966 0.00000 0.00028 -0.00040 -0.00008 -3.13974 D27 -3.13751 -0.00008 0.00128 -0.00196 -0.00063 -3.13814 D28 0.00302 -0.00003 0.00064 -0.00151 -0.00084 0.00218 D29 -0.00135 0.00001 -0.00002 -0.00008 -0.00007 -0.00142 D30 3.13936 0.00005 -0.00050 0.00084 0.00031 3.13967 D31 3.14131 -0.00003 0.00063 -0.00053 0.00014 3.14145 D32 -0.00116 0.00001 0.00014 0.00038 0.00053 -0.00064 D33 -0.00273 0.00004 -0.00102 0.00089 -0.00017 -0.00290 D34 3.13868 0.00006 -0.00074 0.00156 0.00077 3.13945 D35 3.13974 0.00000 -0.00054 -0.00002 -0.00055 3.13919 D36 -0.00203 0.00002 -0.00026 0.00065 0.00039 -0.00165 D37 -0.05114 -0.00017 0.00336 0.00000 0.00378 -0.04736 D38 -0.09289 -0.00010 0.21767 -0.15482 0.06297 -0.02993 D39 3.11123 -0.00029 0.01600 0.01263 0.02946 3.14070 D40 -2.23559 -0.00013 -0.00136 -0.00191 -0.00319 -2.23877 D41 -2.27735 -0.00007 0.21295 -0.15673 0.05601 -2.22134 D42 0.92678 -0.00026 0.01128 0.01072 0.02250 0.94929 D43 2.11301 0.00031 0.00164 0.00272 0.00438 2.11740 D44 2.07125 0.00037 0.21595 -0.15209 0.06358 2.13483 D45 -1.00780 0.00018 0.01428 0.01536 0.03007 -0.97773 D46 0.04908 0.00016 -0.00428 0.00075 -0.00404 0.04503 D47 -3.09422 -0.00032 0.00212 -0.00594 -0.00133 -3.09555 D48 0.22059 0.00000 0.10051 0.10103 0.20172 0.42231 D49 2.22994 0.00029 -0.00145 0.00447 0.00203 2.23197 D50 -0.91336 -0.00019 0.00495 -0.00222 0.00474 -0.90862 D51 2.40146 0.00013 0.10334 0.10475 0.20779 2.60925 D52 -2.13232 0.00011 -0.00856 -0.00269 -0.01216 -2.14448 D53 1.00756 -0.00036 -0.00216 -0.00938 -0.00945 0.99811 D54 -1.96081 -0.00005 0.09623 0.09759 0.19361 -1.76720 Item Value Threshold Converged? Maximum Force 0.011367 0.000450 NO RMS Force 0.002071 0.000300 NO Maximum Displacement 0.057384 0.001800 NO RMS Displacement 0.008653 0.001200 NO Predicted change in Energy=-2.373552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101398 1.006401 -0.561620 2 6 0 0.308622 1.000811 -0.569673 3 6 0 1.021759 2.195307 -0.618796 4 6 0 0.317462 3.407966 -0.660947 5 6 0 -1.077490 3.416092 -0.649959 6 6 0 -1.796931 2.212411 -0.598339 7 6 0 -1.696603 -0.334336 -0.503960 8 6 0 0.900170 -0.347206 -0.511361 9 1 0 2.108965 2.193553 -0.624298 10 1 0 0.868769 4.345636 -0.701219 11 1 0 -1.617370 4.360998 -0.681066 12 1 0 -2.884125 2.224014 -0.587960 13 1 0 -2.396437 -0.473371 0.333270 14 1 0 1.623031 -0.447695 0.326404 15 16 0 -0.348976 -1.664120 -0.388446 16 8 0 0.756187 -2.635504 -0.302977 17 8 0 -1.469109 -2.603373 -0.367910 18 1 0 -2.317050 -0.574320 -1.384804 19 1 0 1.560568 -0.553926 -1.380542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410054 0.000000 3 C 2.434042 1.392049 0.000000 4 C 2.791154 2.408901 1.402979 0.000000 5 C 2.411428 2.785917 2.428607 1.395019 0.000000 6 C 1.392686 2.429434 2.818816 2.429800 1.403249 7 C 1.468050 2.409951 3.715075 4.252755 3.803989 8 C 2.416826 1.473254 2.547685 3.803056 4.253558 9 H 3.423402 2.160289 1.087221 2.164630 3.413027 10 H 3.879630 3.393954 2.157339 1.088479 2.157453 11 H 3.396147 3.874624 3.414541 2.156907 1.088708 12 H 2.159026 3.419093 3.906112 3.414269 2.165370 13 H 2.160482 3.210275 4.439858 4.839266 4.223066 14 H 3.213330 2.151463 2.870608 4.188733 4.814036 15 S 2.779894 2.750842 4.102091 5.122933 5.138840 16 O 4.096461 3.673449 4.848403 6.069938 6.332818 17 O 3.633622 4.023826 5.412458 6.278049 6.038781 18 H 2.157341 3.168538 4.405139 4.829412 4.242628 19 H 3.192384 2.154549 2.903249 4.214227 4.822255 6 7 8 9 10 6 C 0.000000 7 C 2.550470 0.000000 8 C 3.719348 2.596815 0.000000 9 H 3.906027 4.570235 2.815918 0.000000 10 H 3.415727 5.340616 4.696785 2.485048 0.000000 11 H 2.157663 4.699341 5.341721 4.311219 2.486268 12 H 1.087306 2.821777 4.575798 4.993315 4.312577 13 H 2.905293 1.100023 3.405427 5.322411 5.912238 14 H 4.430288 3.423788 1.111070 2.848887 4.959933 15 S 4.143443 1.896778 1.819268 4.580255 6.139861 16 O 5.487070 3.369265 2.302274 5.025241 6.993396 17 O 4.832426 2.284468 3.274805 5.989895 7.339312 18 H 2.941924 1.103827 3.341405 5.275329 5.901076 19 H 4.420097 3.380204 1.111006 2.901945 4.994574 11 12 13 14 15 11 H 0.000000 12 H 2.485968 0.000000 13 H 5.000694 2.891780 0.000000 14 H 5.885466 5.318698 4.019556 0.000000 15 S 6.164129 4.645899 2.476056 2.424770 0.000000 16 O 7.397821 6.078488 3.875393 2.435990 1.473865 17 O 6.972984 5.035312 2.426623 3.832799 1.461956 18 H 5.034100 2.964322 1.722867 4.297500 2.460429 19 H 5.894491 5.300985 4.312949 1.711388 2.421393 16 17 18 19 16 O 0.000000 17 O 2.226475 0.000000 18 H 3.855337 2.422837 0.000000 19 H 2.478133 3.795339 3.877675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811735 -0.718027 0.014208 2 6 0 0.793677 0.691875 0.024260 3 6 0 1.982519 1.415940 0.010686 4 6 0 3.202098 0.722803 -0.012539 5 6 0 3.222395 -0.672006 -0.025637 6 6 0 2.024306 -1.402458 -0.014076 7 6 0 -0.524668 -1.325505 0.027174 8 6 0 -0.560891 1.271033 0.038404 9 1 0 1.971110 2.503079 0.017594 10 1 0 4.135498 1.282687 -0.021497 11 1 0 4.172519 -1.203190 -0.045458 12 1 0 2.045291 -2.489492 -0.026378 13 1 0 -0.701607 -2.025980 -0.802330 14 1 0 -0.712388 1.993548 -0.791956 15 16 0 -1.870990 0.009910 -0.015853 16 8 0 -2.855618 1.106148 -0.048224 17 8 0 -2.799716 -1.118804 0.012206 18 1 0 -0.711794 -1.948774 0.918776 19 1 0 -0.727144 1.928870 0.918146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7196642 0.6464401 0.5256430 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 338.0619649163 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000047 -0.000107 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.130380801806E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0004 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 -0.001209190 0.000507325 0.000638555 2 6 0.000713380 -0.000317588 0.000153756 3 6 0.000292004 0.001947163 -0.000140664 4 6 0.001400113 -0.000411165 0.000017463 5 6 -0.001606812 -0.000540874 0.000025356 6 6 -0.000282841 0.001909779 -0.000262349 7 6 0.009896289 -0.003495549 0.000621135 8 6 0.005672555 0.003980971 -0.001118969 9 1 0.000211339 -0.000084110 -0.000033955 10 1 -0.000045944 0.000318415 -0.000014609 11 1 0.000004114 0.000261690 -0.000005169 12 1 -0.000273177 -0.000076667 -0.000053643 13 1 -0.000619837 0.000287249 0.001489255 14 1 -0.000379539 0.000009832 0.000676557 15 16 -0.010905209 -0.008153681 -0.003515893 16 8 0.005032147 0.005527705 0.002629726 17 8 -0.006995765 -0.002667418 -0.000146052 18 1 -0.000286614 0.000601769 -0.000419251 19 1 -0.000617012 0.000395152 -0.000541248 ------------------------------------------------------------------- Cartesian Forces: Max 0.010905209 RMS 0.002952728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008074897 RMS 0.001756667 Search for a local minimum. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -2.84D-04 DEPred=-2.37D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 3.8589D+00 1.1123D+00 Trust test= 1.20D+00 RLast= 3.71D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00126 0.01632 0.01672 0.01953 Eigenvalues --- 0.02085 0.02128 0.02134 0.02189 0.02221 Eigenvalues --- 0.02237 0.03892 0.05275 0.06244 0.07501 Eigenvalues --- 0.07589 0.07876 0.10718 0.11081 0.11646 Eigenvalues --- 0.15838 0.15998 0.16001 0.16004 0.17879 Eigenvalues --- 0.22001 0.22489 0.23241 0.24214 0.24723 Eigenvalues --- 0.33619 0.33655 0.33801 0.33847 0.34837 Eigenvalues --- 0.35201 0.36079 0.37166 0.37233 0.37294 Eigenvalues --- 0.38412 0.41098 0.42478 0.44072 0.46321 Eigenvalues --- 0.47662 0.49633 0.55462 0.63997 0.93635 Eigenvalues --- 1.90665 RFO step: Lambda=-2.75121788D-04 EMin= 1.06198916D-04 Quartic linear search produced a step of 0.41674. Iteration 1 RMS(Cart)= 0.00380127 RMS(Int)= 0.00216290 Iteration 2 RMS(Cart)= 0.00021419 RMS(Int)= 0.00022856 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00022855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66462 0.00003 -0.00019 -0.00017 -0.00020 2.66442 R2 2.63180 0.00165 0.00094 0.00112 0.00207 2.63386 R3 2.77421 0.00131 -0.00125 0.00190 0.00070 2.77492 R4 2.63059 0.00178 0.00089 0.00142 0.00231 2.63290 R5 2.78405 0.00070 -0.00115 0.00193 0.00086 2.78491 R6 2.65125 0.00003 -0.00075 -0.00112 -0.00188 2.64937 R7 2.05455 0.00021 0.00000 0.00017 0.00017 2.05472 R8 2.63620 0.00146 0.00068 0.00164 0.00232 2.63852 R9 2.05693 0.00025 -0.00005 0.00033 0.00028 2.05721 R10 2.65176 -0.00037 -0.00067 -0.00159 -0.00226 2.64949 R11 2.05736 0.00023 -0.00001 0.00027 0.00026 2.05762 R12 2.05471 0.00027 0.00002 0.00023 0.00025 2.05496 R13 2.07874 0.00149 -0.00110 0.00360 0.00250 2.08124 R14 3.58439 -0.00540 0.01124 -0.00211 0.00902 3.59341 R15 2.08593 0.00036 -0.00012 0.00124 0.00111 2.08704 R16 2.09962 0.00026 0.00020 0.00081 0.00101 2.10063 R17 3.43792 0.00807 0.00446 0.01032 0.01466 3.45258 R18 2.09950 -0.00002 0.00039 0.00003 0.00042 2.09992 R19 2.78520 0.00028 0.00076 -0.00408 -0.00332 2.78188 R20 2.76270 0.00707 -0.00265 0.00481 0.00216 2.76485 A1 2.09750 0.00010 -0.00031 0.00060 0.00027 2.09777 A2 1.98453 -0.00058 0.00081 -0.00028 0.00058 1.98512 A3 2.20113 0.00049 -0.00051 -0.00031 -0.00086 2.20027 A4 2.10491 -0.00010 0.00003 -0.00104 -0.00104 2.10387 A5 1.98768 -0.00152 0.00053 0.00010 0.00070 1.98838 A6 2.19056 0.00162 -0.00057 0.00095 0.00033 2.19089 A7 2.07781 -0.00015 0.00007 0.00045 0.00053 2.07835 A8 2.10724 -0.00001 -0.00064 -0.00138 -0.00203 2.10521 A9 2.09814 0.00016 0.00058 0.00093 0.00149 2.09963 A10 2.10224 0.00013 -0.00001 0.00015 0.00015 2.10238 A11 2.08454 0.00014 0.00046 0.00133 0.00178 2.08632 A12 2.09641 -0.00027 -0.00044 -0.00148 -0.00193 2.09448 A13 2.10362 0.00008 0.00008 -0.00021 -0.00012 2.10349 A14 2.09520 -0.00018 -0.00054 -0.00111 -0.00166 2.09354 A15 2.08437 0.00010 0.00046 0.00132 0.00178 2.08615 A16 2.08028 -0.00005 0.00014 0.00006 0.00022 2.08049 A17 2.10407 -0.00005 -0.00067 -0.00114 -0.00181 2.10226 A18 2.09884 0.00011 0.00053 0.00108 0.00160 2.10043 A19 1.98588 -0.00141 0.00222 -0.00411 -0.00169 1.98419 A20 1.93329 0.00382 0.00008 0.00291 0.00279 1.93608 A21 1.97698 -0.00154 0.00273 -0.00187 0.00076 1.97774 A22 1.89341 -0.00124 0.00005 0.00035 0.00047 1.89388 A23 1.79494 0.00070 -0.00079 0.00003 -0.00080 1.79414 A24 1.87081 -0.00060 -0.00477 0.00289 -0.00183 1.86898 A25 1.95393 -0.00033 0.00059 0.00015 0.00058 1.95451 A26 1.97068 0.00072 0.00223 -0.00091 0.00109 1.97177 A27 1.95838 -0.00041 0.00236 -0.00071 0.00196 1.96034 A28 1.90742 -0.00043 0.00020 -0.00166 -0.00127 1.90615 A29 1.75823 0.00057 -0.00442 0.00358 -0.00087 1.75736 A30 1.90319 -0.00015 -0.00171 -0.00004 -0.00182 1.90137 A31 1.54702 -0.00245 -0.00354 -0.00185 -0.00506 1.54196 A32 3.08395 -0.00806 -0.00697 -0.00296 -0.01010 3.07385 A33 1.47757 0.00134 0.00461 -0.00063 0.00461 1.48218 A34 1.53694 -0.00561 -0.00345 -0.00105 -0.00468 1.53225 A35 3.01572 -0.00118 -0.00188 -0.00162 -0.00412 3.01161 A36 1.72164 0.00672 0.00239 0.00370 0.00543 1.72707 D1 -0.00380 0.00007 -0.00012 0.00089 0.00083 -0.00298 D2 3.12959 0.00011 -0.00166 0.00175 0.00003 3.12962 D3 -3.13882 -0.00007 0.00128 -0.00008 0.00123 -3.13759 D4 -0.00543 -0.00003 -0.00026 0.00078 0.00044 -0.00499 D5 0.00547 -0.00008 0.00014 -0.00119 -0.00106 0.00441 D6 -3.13688 -0.00009 -0.00025 -0.00142 -0.00169 -3.13857 D7 3.13962 0.00008 -0.00144 -0.00008 -0.00152 3.13810 D8 -0.00274 0.00007 -0.00183 -0.00032 -0.00214 -0.00488 D9 2.17776 0.00057 0.00073 -0.00057 0.00018 2.17794 D10 0.03928 0.00032 -0.00101 -0.00025 -0.00133 0.03795 D11 -2.06343 -0.00060 0.00318 -0.00477 -0.00152 -2.06495 D12 -0.95680 0.00042 0.00222 -0.00162 0.00061 -0.95619 D13 -3.09528 0.00017 0.00048 -0.00130 -0.00090 -3.09618 D14 1.08520 -0.00075 0.00467 -0.00582 -0.00109 1.08411 D15 -0.00053 -0.00001 0.00002 0.00014 0.00010 -0.00043 D16 3.14073 0.00001 0.00034 0.00042 0.00071 3.14145 D17 -3.13291 -0.00004 0.00174 -0.00082 0.00099 -3.13192 D18 0.00836 -0.00002 0.00206 -0.00054 0.00160 0.00996 D19 -2.19444 0.00020 -0.00104 0.00200 0.00119 -2.19325 D20 -0.03290 -0.00009 0.00138 -0.00078 0.00079 -0.03211 D21 2.12648 -0.00005 0.00263 -0.00209 0.00074 2.12722 D22 0.93848 0.00023 -0.00267 0.00290 0.00035 0.93882 D23 3.10002 -0.00005 -0.00025 0.00011 -0.00006 3.09996 D24 -1.02379 -0.00002 0.00101 -0.00119 -0.00011 -1.02389 D25 0.00312 -0.00003 0.00006 -0.00085 -0.00077 0.00235 D26 -3.13974 0.00001 -0.00003 -0.00068 -0.00070 -3.14044 D27 -3.13814 -0.00005 -0.00026 -0.00114 -0.00138 -3.13953 D28 0.00218 -0.00002 -0.00035 -0.00097 -0.00131 0.00087 D29 -0.00142 0.00002 -0.00003 0.00055 0.00053 -0.00089 D30 3.13967 0.00004 0.00013 0.00023 0.00035 3.14003 D31 3.14145 -0.00002 0.00006 0.00038 0.00045 -3.14128 D32 -0.00064 0.00000 0.00022 0.00005 0.00028 -0.00036 D33 -0.00290 0.00004 -0.00007 0.00048 0.00040 -0.00251 D34 3.13945 0.00005 0.00032 0.00071 0.00102 3.14047 D35 3.13919 0.00002 -0.00023 0.00080 0.00057 3.13976 D36 -0.00165 0.00003 0.00016 0.00104 0.00120 -0.00045 D37 -0.04736 -0.00025 0.00157 -0.00012 0.00158 -0.04578 D38 -0.02993 0.00009 0.02624 0.06155 0.08786 0.05793 D39 3.14070 0.00016 0.01228 -0.00196 0.01086 -3.13162 D40 -2.23877 -0.00019 -0.00133 0.00286 0.00149 -2.23728 D41 -2.22134 0.00015 0.02334 0.06454 0.08777 -2.13357 D42 0.94929 0.00022 0.00938 0.00103 0.01077 0.96006 D43 2.11740 -0.00015 0.00183 0.00131 0.00305 2.12045 D44 2.13483 0.00019 0.02649 0.06298 0.08933 2.22416 D45 -0.97773 0.00026 0.01253 -0.00053 0.01234 -0.96539 D46 0.04503 0.00019 -0.00168 0.00047 -0.00139 0.04365 D47 -3.09555 0.00035 -0.00055 0.00408 0.00462 -3.09093 D48 0.42231 0.00000 0.08407 -0.02029 0.06384 0.48615 D49 2.23197 -0.00006 0.00085 -0.00126 -0.00082 2.23115 D50 -0.90862 0.00010 0.00198 0.00235 0.00519 -0.90342 D51 2.60925 -0.00025 0.08660 -0.02203 0.06441 2.67366 D52 -2.14448 0.00033 -0.00507 0.00208 -0.00334 -2.14782 D53 0.99811 0.00049 -0.00394 0.00569 0.00267 1.00078 D54 -1.76720 0.00014 0.08068 -0.01868 0.06188 -1.70532 Item Value Threshold Converged? Maximum Force 0.008075 0.000450 NO RMS Force 0.001757 0.000300 NO Maximum Displacement 0.023775 0.001800 NO RMS Displacement 0.003911 0.001200 NO Predicted change in Energy=-1.499080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100749 1.007241 -0.561443 2 6 0 0.309158 1.001209 -0.570365 3 6 0 1.022023 2.197282 -0.619744 4 6 0 0.317968 3.408961 -0.661041 5 6 0 -1.078210 3.416999 -0.649974 6 6 0 -1.796805 2.214202 -0.598501 7 6 0 -1.697264 -0.333246 -0.502028 8 6 0 0.901452 -0.346961 -0.511634 9 1 0 2.109306 2.194087 -0.626542 10 1 0 0.867476 4.347878 -0.700833 11 1 0 -1.616651 4.362890 -0.680827 12 1 0 -2.884159 2.223827 -0.588954 13 1 0 -2.397393 -0.469146 0.337207 14 1 0 1.624445 -0.447704 0.326698 15 16 0 -0.351029 -1.671352 -0.387902 16 8 0 0.758822 -2.634101 -0.296021 17 8 0 -1.470670 -2.613160 -0.380491 18 1 0 -2.320182 -0.573889 -1.381687 19 1 0 1.562508 -0.555679 -1.380122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409948 0.000000 3 C 2.434288 1.393272 0.000000 4 C 2.791225 2.409475 1.401986 0.000000 5 C 2.411489 2.786964 2.428910 1.396245 0.000000 6 C 1.393780 2.430478 2.818959 2.429738 1.402052 7 C 1.468423 2.410636 3.716443 4.253300 3.803874 8 C 2.417675 1.473710 2.549391 3.803909 4.255067 9 H 3.423053 2.160242 1.087309 2.164717 3.414135 10 H 3.879845 3.395429 2.157666 1.088627 2.157503 11 H 3.397174 3.875803 3.414117 2.157110 1.088844 12 H 2.159025 3.419417 3.906393 3.415165 2.165371 13 H 2.160689 3.211082 4.440495 4.838325 4.221006 14 H 3.214396 2.152685 2.873084 4.190033 4.816032 15 S 2.786944 2.758934 4.111612 5.131446 5.146726 16 O 4.097295 3.673274 4.849365 6.070107 6.333703 17 O 3.643746 4.033299 5.423201 6.288392 6.048922 18 H 2.158655 3.170585 4.407980 4.831383 4.243240 19 H 3.194666 2.156500 2.906733 4.217147 4.825835 6 7 8 9 10 6 C 0.000000 7 C 2.551217 0.000000 8 C 3.721249 2.598770 0.000000 9 H 3.906264 4.570874 2.815855 0.000000 10 H 3.414885 5.341380 4.698772 2.487263 0.000000 11 H 2.157799 4.700230 5.343423 4.311544 2.484253 12 H 1.087438 2.820443 4.576655 4.993694 4.312641 13 H 2.904584 1.101347 3.408495 5.322777 5.911059 14 H 4.432459 3.425440 1.111607 2.850055 4.962502 15 S 4.151162 1.901551 1.827028 4.588226 6.149293 16 O 5.488968 3.371755 2.301705 5.024386 6.994549 17 O 4.843275 2.294367 3.283264 5.998866 7.350211 18 H 2.942916 1.104417 3.344759 5.277528 5.903264 19 H 4.423591 3.383288 1.111229 2.903117 4.998938 11 12 13 14 15 11 H 0.000000 12 H 2.488093 0.000000 13 H 4.999452 2.889086 0.000000 14 H 5.887413 5.320057 4.021909 0.000000 15 S 6.172494 4.650761 2.481670 2.431146 0.000000 16 O 7.399246 6.079193 3.879395 2.432574 1.472107 17 O 6.984038 5.043594 2.443502 3.843053 1.463097 18 H 5.035668 2.962045 1.723812 4.300534 2.463655 19 H 5.898169 5.303249 4.317120 1.711354 2.427108 16 17 18 19 16 O 0.000000 17 O 2.231190 0.000000 18 H 3.860494 2.425426 0.000000 19 H 2.478109 3.799034 3.882733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813686 -0.717537 0.012821 2 6 0 0.795776 0.692239 0.025612 3 6 0 1.986493 1.415602 0.013467 4 6 0 3.204784 0.722259 -0.011154 5 6 0 3.224463 -0.673767 -0.026158 6 6 0 2.026972 -1.402915 -0.015763 7 6 0 -0.522787 -1.325817 0.022875 8 6 0 -0.558752 1.272648 0.039759 9 1 0 1.974132 2.502797 0.023171 10 1 0 4.139639 1.280006 -0.019685 11 1 0 4.175345 -1.203843 -0.046733 12 1 0 2.045609 -2.490118 -0.028554 13 1 0 -0.696755 -2.025397 -0.809765 14 1 0 -0.710040 1.996443 -0.790243 15 16 0 -1.876805 0.008705 -0.016922 16 8 0 -2.852759 1.110144 -0.054954 17 8 0 -2.807836 -1.119244 0.022657 18 1 0 -0.711084 -1.952660 0.912453 19 1 0 -0.727016 1.930034 0.919738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7155528 0.6448296 0.5244456 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 337.8687139421 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 0.000012 0.000223 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127610781242E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0004 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 -0.000842708 0.000101043 0.000628265 2 6 0.000544499 -0.000626254 0.000191674 3 6 0.000236845 0.001013885 -0.000150970 4 6 0.000703142 -0.000125257 0.000002171 5 6 -0.000804926 -0.000138661 0.000021665 6 6 -0.000334379 0.000947883 -0.000266625 7 6 0.009472517 -0.005175752 0.001525199 8 6 0.004878740 0.003171546 -0.001281906 9 1 0.000165369 0.000013141 -0.000003875 10 1 0.000008027 0.000176420 -0.000021257 11 1 -0.000030686 0.000135951 -0.000007678 12 1 -0.000203125 0.000020065 -0.000017705 13 1 0.000035923 0.000236997 0.000929851 14 1 -0.000938792 0.000005373 0.000380482 15 16 -0.010963206 -0.004326166 -0.004203316 16 8 0.004439092 0.004424770 0.003298207 17 8 -0.005437391 -0.001050634 -0.000566810 18 1 0.000124394 0.000662578 -0.000154593 19 1 -0.001053335 0.000533073 -0.000302779 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963206 RMS 0.002653414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007683469 RMS 0.001522306 Search for a local minimum. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 DE= -2.77D-04 DEPred=-1.50D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 3.8589D+00 5.7376D-01 Trust test= 1.85D+00 RLast= 1.91D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00142 0.01633 0.01665 0.01954 Eigenvalues --- 0.02085 0.02128 0.02133 0.02188 0.02220 Eigenvalues --- 0.02238 0.04003 0.05185 0.06285 0.07178 Eigenvalues --- 0.07774 0.08403 0.10523 0.10961 0.11653 Eigenvalues --- 0.14935 0.15996 0.16000 0.16003 0.16863 Eigenvalues --- 0.22001 0.22310 0.22782 0.24407 0.24681 Eigenvalues --- 0.28355 0.33633 0.33655 0.33802 0.33858 Eigenvalues --- 0.35126 0.35336 0.37153 0.37190 0.37303 Eigenvalues --- 0.38078 0.39403 0.41798 0.43931 0.45720 Eigenvalues --- 0.47242 0.47763 0.54281 0.67398 0.81335 Eigenvalues --- 1.51955 RFO step: Lambda=-2.98851393D-04 EMin= 8.13194681D-05 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00733531 RMS(Int)= 0.00385570 Iteration 2 RMS(Cart)= 0.00046349 RMS(Int)= 0.00055051 Iteration 3 RMS(Cart)= 0.00001873 RMS(Int)= 0.00055036 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66442 -0.00049 -0.00040 0.00094 0.00086 2.66528 R2 2.63386 0.00106 0.00413 0.00148 0.00562 2.63948 R3 2.77492 0.00053 0.00141 0.00163 0.00315 2.77807 R4 2.63290 0.00108 0.00462 0.00147 0.00609 2.63900 R5 2.78491 -0.00042 0.00173 -0.00064 0.00123 2.78614 R6 2.64937 0.00016 -0.00375 0.00012 -0.00364 2.64573 R7 2.05472 0.00017 0.00033 0.00050 0.00083 2.05555 R8 2.63852 0.00088 0.00463 0.00150 0.00613 2.64466 R9 2.05721 0.00016 0.00056 0.00027 0.00083 2.05804 R10 2.64949 -0.00001 -0.00452 0.00042 -0.00410 2.64539 R11 2.05762 0.00013 0.00051 0.00023 0.00074 2.05836 R12 2.05496 0.00020 0.00050 0.00054 0.00104 2.05600 R13 2.08124 0.00066 0.00500 0.00304 0.00804 2.08929 R14 3.59341 -0.00768 0.01804 -0.01951 -0.00167 3.59174 R15 2.08704 -0.00009 0.00223 0.00005 0.00228 2.08933 R16 2.10063 -0.00032 0.00203 -0.00141 0.00062 2.10125 R17 3.45258 0.00568 0.02933 0.00709 0.03619 3.48877 R18 2.09992 -0.00049 0.00084 -0.00228 -0.00144 2.09848 R19 2.78188 0.00066 -0.00664 0.00172 -0.00492 2.77696 R20 2.76485 0.00483 0.00431 0.00662 0.01093 2.77578 A1 2.09777 0.00011 0.00054 0.00088 0.00138 2.09915 A2 1.98512 -0.00054 0.00117 -0.00290 -0.00163 1.98349 A3 2.20027 0.00043 -0.00172 0.00206 0.00027 2.20054 A4 2.10387 0.00012 -0.00208 -0.00027 -0.00241 2.10147 A5 1.98838 -0.00154 0.00140 -0.00271 -0.00117 1.98721 A6 2.19089 0.00141 0.00067 0.00302 0.00360 2.19449 A7 2.07835 -0.00020 0.00107 -0.00049 0.00060 2.07895 A8 2.10521 0.00011 -0.00406 0.00032 -0.00375 2.10146 A9 2.09963 0.00008 0.00299 0.00017 0.00315 2.10278 A10 2.10238 0.00005 0.00029 0.00061 0.00093 2.10331 A11 2.08632 0.00006 0.00356 0.00015 0.00371 2.09003 A12 2.09448 -0.00011 -0.00386 -0.00076 -0.00463 2.08985 A13 2.10349 0.00003 -0.00025 0.00028 0.00005 2.10355 A14 2.09354 -0.00005 -0.00332 -0.00057 -0.00390 2.08964 A15 2.08615 0.00003 0.00357 0.00029 0.00385 2.09000 A16 2.08049 -0.00012 0.00043 -0.00100 -0.00055 2.07994 A17 2.10226 0.00008 -0.00363 0.00064 -0.00299 2.09927 A18 2.10043 0.00004 0.00319 0.00036 0.00354 2.10397 A19 1.98419 -0.00107 -0.00339 -0.00839 -0.01135 1.97283 A20 1.93608 0.00332 0.00557 0.00687 0.01207 1.94815 A21 1.97774 -0.00147 0.00152 -0.00562 -0.00440 1.97334 A22 1.89388 -0.00122 0.00094 -0.00150 -0.00033 1.89355 A23 1.79414 0.00072 -0.00160 0.00222 0.00053 1.79467 A24 1.86898 -0.00052 -0.00365 0.00685 0.00323 1.87221 A25 1.95451 -0.00030 0.00115 -0.00155 -0.00089 1.95362 A26 1.97177 0.00039 0.00218 -0.00005 0.00165 1.97342 A27 1.96034 -0.00024 0.00392 -0.00475 -0.00004 1.96030 A28 1.90615 -0.00039 -0.00254 -0.00410 -0.00612 1.90003 A29 1.75736 0.00066 -0.00175 0.01112 0.00930 1.76666 A30 1.90137 -0.00012 -0.00363 0.00037 -0.00349 1.89788 A31 1.54196 -0.00164 -0.01012 -0.00154 -0.01103 1.53093 A32 3.07385 -0.00649 -0.02020 0.00148 -0.01881 3.05504 A33 1.48218 0.00029 0.00923 -0.00160 0.00801 1.49019 A34 1.53225 -0.00481 -0.00937 0.00254 -0.00626 1.52600 A35 3.01161 -0.00149 -0.00823 0.00110 -0.00727 3.00434 A36 1.72707 0.00619 0.01087 0.00031 0.00998 1.73706 D1 -0.00298 0.00009 0.00165 0.00120 0.00299 0.00002 D2 3.12962 0.00007 0.00007 0.00596 0.00582 3.13544 D3 -3.13759 -0.00006 0.00247 -0.00385 -0.00124 -3.13883 D4 -0.00499 -0.00007 0.00088 0.00091 0.00159 -0.00340 D5 0.00441 -0.00008 -0.00213 -0.00243 -0.00461 -0.00020 D6 -3.13857 -0.00008 -0.00338 -0.00220 -0.00560 3.13902 D7 3.13810 0.00008 -0.00304 0.00327 0.00018 3.13828 D8 -0.00488 0.00008 -0.00429 0.00350 -0.00082 -0.00570 D9 2.17794 0.00043 0.00036 0.00056 0.00090 2.17884 D10 0.03795 0.00029 -0.00266 0.00344 0.00052 0.03847 D11 -2.06495 -0.00043 -0.00303 -0.00647 -0.00938 -2.07433 D12 -0.95619 0.00028 0.00122 -0.00483 -0.00362 -0.95981 D13 -3.09618 0.00013 -0.00180 -0.00195 -0.00400 -3.10018 D14 1.08411 -0.00058 -0.00217 -0.01187 -0.01390 1.07021 D15 -0.00043 -0.00005 0.00020 0.00058 0.00063 0.00020 D16 3.14145 -0.00003 0.00143 0.00100 0.00228 -3.13946 D17 -3.13192 -0.00001 0.00198 -0.00473 -0.00253 -3.13444 D18 0.00996 0.00001 0.00321 -0.00432 -0.00088 0.00908 D19 -2.19325 0.00045 0.00239 0.00201 0.00505 -2.18820 D20 -0.03211 0.00000 0.00158 -0.00469 -0.00251 -0.03462 D21 2.12722 -0.00004 0.00148 -0.00795 -0.00592 2.12130 D22 0.93882 0.00042 0.00069 0.00702 0.00802 0.94684 D23 3.09996 -0.00002 -0.00012 0.00032 0.00046 3.10042 D24 -1.02389 -0.00007 -0.00021 -0.00294 -0.00295 -1.02685 D25 0.00235 0.00000 -0.00155 -0.00111 -0.00259 -0.00024 D26 -3.14044 0.00002 -0.00140 0.00006 -0.00129 3.14145 D27 -3.13953 -0.00002 -0.00277 -0.00152 -0.00424 3.13942 D28 0.00087 0.00000 -0.00262 -0.00035 -0.00294 -0.00207 D29 -0.00089 0.00001 0.00106 -0.00014 0.00095 0.00006 D30 3.14003 0.00003 0.00071 0.00147 0.00216 -3.14100 D31 -3.14128 -0.00001 0.00091 -0.00132 -0.00035 3.14155 D32 -0.00036 0.00000 0.00056 0.00029 0.00086 0.00050 D33 -0.00251 0.00003 0.00079 0.00191 0.00267 0.00016 D34 3.14047 0.00003 0.00204 0.00168 0.00367 -3.13905 D35 3.13976 0.00001 0.00115 0.00031 0.00146 3.14122 D36 -0.00045 0.00001 0.00239 0.00008 0.00246 0.00201 D37 -0.04578 -0.00020 0.00315 -0.00499 -0.00136 -0.04714 D38 0.05793 0.00020 0.17571 -0.07145 0.10434 0.16227 D39 -3.13162 0.00042 0.02172 -0.01417 0.00872 -3.12290 D40 -2.23728 -0.00025 0.00298 0.00204 0.00505 -2.23223 D41 -2.13357 0.00016 0.17554 -0.06442 0.11075 -2.02282 D42 0.96006 0.00038 0.02155 -0.00714 0.01513 0.97519 D43 2.12045 -0.00028 0.00611 -0.00305 0.00307 2.12352 D44 2.22416 0.00012 0.17867 -0.06951 0.10876 2.33292 D45 -0.96539 0.00035 0.02468 -0.01223 0.01314 -0.95225 D46 0.04365 0.00013 -0.00277 0.00542 0.00204 0.04569 D47 -3.09093 0.00083 0.00924 0.00079 0.01302 -3.07791 D48 0.48615 0.00006 0.12767 -0.06863 0.05927 0.54542 D49 2.23115 -0.00027 -0.00163 0.00022 -0.00259 2.22857 D50 -0.90342 0.00043 0.01038 -0.00441 0.00839 -0.89504 D51 2.67366 -0.00034 0.12882 -0.07383 0.05463 2.72829 D52 -2.14782 0.00025 -0.00668 0.01136 0.00358 -2.14424 D53 1.00078 0.00095 0.00533 0.00673 0.01456 1.01534 D54 -1.70532 0.00018 0.12377 -0.06268 0.06081 -1.64451 Item Value Threshold Converged? Maximum Force 0.007683 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.032349 0.001800 NO RMS Displacement 0.007466 0.001200 NO Predicted change in Energy=-3.724409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096553 1.007984 -0.559318 2 6 0 0.313807 1.002924 -0.569197 3 6 0 1.024568 2.203965 -0.619443 4 6 0 0.318440 3.412246 -0.659597 5 6 0 -1.081005 3.418023 -0.649869 6 6 0 -1.796650 2.215936 -0.599770 7 6 0 -1.690602 -0.335463 -0.500820 8 6 0 0.905722 -0.346285 -0.514360 9 1 0 2.112266 2.199977 -0.629060 10 1 0 0.862313 4.354970 -0.698799 11 1 0 -1.617462 4.365449 -0.682041 12 1 0 -2.884617 2.219873 -0.594574 13 1 0 -2.391098 -0.462278 0.345099 14 1 0 1.625363 -0.450261 0.326888 15 16 0 -0.358104 -1.686096 -0.387790 16 8 0 0.757016 -2.637356 -0.282655 17 8 0 -1.483313 -2.630278 -0.393975 18 1 0 -2.320963 -0.568920 -1.378628 19 1 0 1.560915 -0.555073 -1.386295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410404 0.000000 3 C 2.435804 1.396497 0.000000 4 C 2.791547 2.411021 1.400061 0.000000 5 C 2.411789 2.790109 2.430700 1.399491 0.000000 6 C 1.396753 2.434411 2.821312 2.430708 1.399882 7 C 1.470090 2.411142 3.719531 4.255206 3.805585 8 C 2.417679 1.474360 2.555179 3.806908 4.258575 9 H 3.423775 2.161244 1.087748 2.165257 3.417756 10 H 3.880583 3.399098 2.158576 1.089066 2.157951 11 H 3.399849 3.879317 3.414126 2.157966 1.089237 12 H 2.160345 3.422210 3.909296 3.418414 2.166018 13 H 2.157658 3.209247 4.439140 4.833523 4.214622 14 H 3.212580 2.152881 2.881217 4.195254 4.821007 15 S 2.798714 2.777625 4.134975 5.150212 5.161715 16 O 4.098874 3.678339 4.860390 6.077180 6.338831 17 O 3.662496 4.057154 5.450707 6.311019 6.067065 18 H 2.158025 3.172992 4.411102 4.830438 4.238431 19 H 3.192049 2.156451 2.913420 4.220361 4.827790 6 7 8 9 10 6 C 0.000000 7 C 2.555518 0.000000 8 C 3.724927 2.596381 0.000000 9 H 3.909058 4.572385 2.819992 0.000000 10 H 3.413994 5.343850 4.705072 2.492237 0.000000 11 H 2.158537 4.704972 5.347430 4.313114 2.479854 12 H 1.087987 2.822092 4.578020 4.997042 4.313813 13 H 2.901547 1.105602 3.408980 5.321360 5.905953 14 H 4.435930 3.419635 1.111932 2.859138 4.972376 15 S 4.164157 1.900667 1.846177 4.611128 6.170950 16 O 5.493288 3.367067 2.307554 5.035523 7.005490 17 O 4.860692 2.306635 3.307356 6.026178 7.374861 18 H 2.938868 1.105623 3.347837 5.280356 5.902551 19 H 4.423839 3.377078 1.110469 2.909929 5.006917 11 12 13 14 15 11 H 0.000000 12 H 2.493356 0.000000 13 H 4.996046 2.884525 0.000000 14 H 5.892785 5.321525 4.016520 0.000000 15 S 6.188195 4.656460 2.483530 2.443808 0.000000 16 O 7.405196 6.078771 3.877584 2.430834 1.469504 17 O 7.002940 5.052511 2.463845 3.864710 1.468881 18 H 5.032707 2.951239 1.728446 4.300739 2.466304 19 H 5.899965 5.299991 4.315639 1.717596 2.441078 16 17 18 19 16 O 0.000000 17 O 2.243104 0.000000 18 H 3.866981 2.433187 0.000000 19 H 2.490016 3.815560 3.881910 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815972 -0.714009 0.009294 2 6 0 0.802352 0.696231 0.025932 3 6 0 1.999766 1.414776 0.016099 4 6 0 3.213009 0.716569 -0.010731 5 6 0 3.227283 -0.682753 -0.027207 6 6 0 2.028863 -1.406189 -0.017193 7 6 0 -0.524834 -1.316761 0.018929 8 6 0 -0.551658 1.279351 0.044999 9 1 0 1.989282 2.502373 0.030931 10 1 0 4.152965 1.266553 -0.018751 11 1 0 4.178524 -1.213003 -0.047479 12 1 0 2.039532 -2.494073 -0.027609 13 1 0 -0.691556 -2.014471 -0.822356 14 1 0 -0.704478 2.001866 -0.786273 15 16 0 -1.888107 0.007158 -0.016625 16 8 0 -2.850753 1.116339 -0.066342 17 8 0 -2.823379 -1.124347 0.034114 18 1 0 -0.707619 -1.952407 0.904901 19 1 0 -0.718401 1.929409 0.929737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7083745 0.6411889 0.5218296 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 337.4499691721 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000009 0.000847 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) = 0.122666918850E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0004 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 0.000650093 -0.000072479 0.000140034 2 6 -0.000702868 -0.000281595 0.000082772 3 6 -0.000302383 -0.001343697 -0.000063890 4 6 -0.001186707 0.000271921 -0.000024352 5 6 0.001208848 0.000338174 -0.000053306 6 6 0.000172324 -0.001437446 -0.000073449 7 6 0.006803008 -0.005722719 0.003575917 8 6 0.002969069 0.000735509 -0.001072312 9 1 -0.000110776 0.000160798 0.000072845 10 1 0.000089471 -0.000191899 -0.000005618 11 1 -0.000070092 -0.000213184 0.000019812 12 1 0.000165368 0.000182197 0.000071175 13 1 0.001133587 -0.000077925 -0.000606102 14 1 -0.001524794 -0.000169715 -0.000405286 15 16 -0.011012405 0.000511414 -0.004974859 16 8 0.002441377 0.003722994 0.003851662 17 8 -0.000033129 0.002804441 -0.001128194 18 1 0.000710035 0.000377062 0.000356201 19 1 -0.001400026 0.000406148 0.000236951 ------------------------------------------------------------------- Cartesian Forces: Max 0.011012405 RMS 0.002323902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009800635 RMS 0.001315742 Search for a local minimum. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 DE= -4.94D-04 DEPred=-3.72D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 3.8589D+00 6.6943D-01 Trust test= 1.33D+00 RLast= 2.23D-01 DXMaxT set to 2.29D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00159 0.01627 0.01665 0.01958 Eigenvalues --- 0.02085 0.02128 0.02133 0.02188 0.02220 Eigenvalues --- 0.02241 0.03953 0.05151 0.06086 0.06910 Eigenvalues --- 0.07768 0.08383 0.10490 0.11093 0.11615 Eigenvalues --- 0.15165 0.15996 0.15999 0.16002 0.16654 Eigenvalues --- 0.21744 0.22001 0.22622 0.24495 0.24662 Eigenvalues --- 0.26032 0.33638 0.33655 0.33802 0.33855 Eigenvalues --- 0.35058 0.35339 0.37108 0.37206 0.37312 Eigenvalues --- 0.37996 0.39147 0.41780 0.43951 0.45482 Eigenvalues --- 0.46963 0.47724 0.54166 0.65658 0.82640 Eigenvalues --- 1.57377 RFO step: Lambda=-6.52011846D-04 EMin= 9.06574288D-05 Quartic linear search produced a step of 0.67695. Iteration 1 RMS(Cart)= 0.01288989 RMS(Int)= 0.05180692 Iteration 2 RMS(Cart)= 0.00687082 RMS(Int)= 0.01694245 Iteration 3 RMS(Cart)= 0.00272227 RMS(Int)= 0.00256968 Iteration 4 RMS(Cart)= 0.00033867 RMS(Int)= 0.00255731 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00255730 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00255730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66528 -0.00215 0.00058 -0.00217 0.00155 2.66682 R2 2.63948 -0.00114 0.00380 -0.00214 0.00166 2.64114 R3 2.77807 -0.00104 0.00213 -0.00024 0.00309 2.78116 R4 2.63900 -0.00121 0.00413 -0.00187 0.00227 2.64127 R5 2.78614 -0.00218 0.00083 0.00138 0.00352 2.78966 R6 2.64573 0.00005 -0.00246 -0.00076 -0.00322 2.64251 R7 2.05555 -0.00011 0.00056 -0.00056 0.00000 2.05554 R8 2.64466 -0.00107 0.00415 -0.00133 0.00281 2.64746 R9 2.05804 -0.00012 0.00056 -0.00037 0.00019 2.05823 R10 2.64539 0.00018 -0.00278 -0.00144 -0.00422 2.64117 R11 2.05836 -0.00015 0.00050 -0.00046 0.00004 2.05840 R12 2.05600 -0.00016 0.00070 -0.00064 0.00006 2.05606 R13 2.08929 -0.00117 0.00544 -0.00040 0.00505 2.09433 R14 3.59174 -0.00980 -0.00113 0.01364 0.01037 3.60211 R15 2.08933 -0.00077 0.00154 0.00192 0.00346 2.09279 R16 2.10125 -0.00128 0.00042 0.00240 0.00281 2.10406 R17 3.48877 0.00009 0.02450 0.00525 0.02759 3.51636 R18 2.09848 -0.00109 -0.00097 0.00184 0.00086 2.09934 R19 2.77696 -0.00028 -0.00333 -0.00952 -0.01285 2.76411 R20 2.77578 -0.00177 0.00740 -0.00939 -0.00199 2.77379 A1 2.09915 0.00014 0.00093 0.00031 0.00080 2.09995 A2 1.98349 -0.00013 -0.00110 0.00336 0.00352 1.98700 A3 2.20054 -0.00001 0.00018 -0.00367 -0.00431 2.19623 A4 2.10147 0.00055 -0.00163 -0.00060 -0.00272 2.09874 A5 1.98721 -0.00105 -0.00080 0.00271 0.00321 1.99042 A6 2.19449 0.00050 0.00244 -0.00218 -0.00060 2.19389 A7 2.07895 -0.00022 0.00041 0.00072 0.00138 2.08033 A8 2.10146 0.00027 -0.00254 -0.00102 -0.00369 2.09777 A9 2.10278 -0.00005 0.00213 0.00030 0.00231 2.10508 A10 2.10331 -0.00021 0.00063 -0.00048 0.00038 2.10369 A11 2.09003 -0.00007 0.00251 0.00046 0.00285 2.09288 A12 2.08985 0.00029 -0.00314 0.00002 -0.00323 2.08662 A13 2.10355 -0.00015 0.00004 -0.00058 -0.00032 2.10322 A14 2.08964 0.00025 -0.00264 0.00019 -0.00256 2.08708 A15 2.09000 -0.00010 0.00260 0.00039 0.00288 2.09288 A16 2.07994 -0.00011 -0.00037 0.00063 0.00049 2.08043 A17 2.09927 0.00024 -0.00203 -0.00070 -0.00284 2.09643 A18 2.10397 -0.00013 0.00240 0.00007 0.00235 2.10633 A19 1.97283 -0.00012 -0.00769 0.00446 -0.00128 1.97156 A20 1.94815 0.00149 0.00817 -0.00398 0.00036 1.94852 A21 1.97334 -0.00076 -0.00298 -0.00039 -0.00316 1.97018 A22 1.89355 -0.00087 -0.00022 0.00502 0.00660 1.90014 A23 1.79467 0.00045 0.00036 0.00007 -0.00011 1.79457 A24 1.87221 -0.00032 0.00219 -0.00504 -0.00220 1.87001 A25 1.95362 0.00012 -0.00060 -0.00007 -0.00163 1.95199 A26 1.97342 -0.00046 0.00112 -0.00169 -0.00465 1.96877 A27 1.96030 0.00021 -0.00003 0.00461 0.00803 1.96833 A28 1.90003 -0.00023 -0.00414 0.00044 -0.00098 1.89905 A29 1.76666 0.00050 0.00630 -0.00554 0.00022 1.76688 A30 1.89788 -0.00005 -0.00236 0.00191 -0.00060 1.89728 A31 1.53093 0.00014 -0.00747 0.00024 -0.00183 1.52910 A32 3.05504 -0.00408 -0.01274 -0.02590 -0.03853 3.01650 A33 1.49019 -0.00102 0.00542 0.01483 0.01936 1.50955 A34 1.52600 -0.00413 -0.00424 -0.01906 -0.01382 1.51217 A35 3.00434 -0.00101 -0.00492 -0.00179 -0.00966 2.99467 A36 1.73706 0.00506 0.00676 0.00666 0.00235 1.73941 D1 0.00002 0.00007 0.00203 0.00157 0.00400 0.00401 D2 3.13544 -0.00001 0.00394 -0.00904 -0.00597 3.12947 D3 -3.13883 0.00001 -0.00084 0.00248 0.00228 -3.13655 D4 -0.00340 -0.00007 0.00108 -0.00813 -0.00769 -0.01109 D5 -0.00020 -0.00002 -0.00312 0.00076 -0.00239 -0.00259 D6 3.13902 0.00001 -0.00379 0.00026 -0.00354 3.13548 D7 3.13828 0.00004 0.00012 -0.00026 -0.00044 3.13784 D8 -0.00570 0.00007 -0.00055 -0.00075 -0.00158 -0.00728 D9 2.17884 0.00004 0.00061 0.00549 0.00546 2.18430 D10 0.03847 0.00014 0.00035 -0.00141 -0.00256 0.03591 D11 -2.07433 0.00001 -0.00635 0.00837 0.00230 -2.07202 D12 -0.95981 -0.00003 -0.00245 0.00645 0.00362 -0.95619 D13 -3.10018 0.00008 -0.00271 -0.00045 -0.00440 -3.10458 D14 1.07021 -0.00005 -0.00941 0.00933 0.00046 1.07067 D15 0.00020 -0.00007 0.00043 -0.00288 -0.00298 -0.00278 D16 -3.13946 -0.00008 0.00154 -0.00388 -0.00284 3.14088 D17 -3.13444 0.00002 -0.00171 0.00905 0.00821 -3.12623 D18 0.00908 0.00002 -0.00060 0.00805 0.00835 0.01743 D19 -2.18820 0.00067 0.00342 0.01501 0.02109 -2.16711 D20 -0.03462 0.00011 -0.00170 0.01425 0.01502 -0.01960 D21 2.12130 -0.00016 -0.00401 0.01911 0.01689 2.13818 D22 0.94684 0.00058 0.00543 0.00375 0.01048 0.95732 D23 3.10042 0.00002 0.00031 0.00299 0.00441 3.10483 D24 -1.02685 -0.00024 -0.00200 0.00785 0.00628 -1.02057 D25 -0.00024 0.00004 -0.00175 0.00190 0.00045 0.00020 D26 3.14145 0.00002 -0.00088 0.00007 -0.00066 3.14079 D27 3.13942 0.00004 -0.00287 0.00289 0.00030 3.13972 D28 -0.00207 0.00003 -0.00199 0.00106 -0.00081 -0.00288 D29 0.00006 0.00001 0.00064 0.00042 0.00113 0.00119 D30 -3.14100 -0.00002 0.00146 -0.00157 -0.00022 -3.14121 D31 3.14155 0.00003 -0.00024 0.00225 0.00224 -3.13939 D32 0.00050 0.00000 0.00058 0.00026 0.00089 0.00138 D33 0.00016 -0.00002 0.00180 -0.00175 -0.00015 0.00001 D34 -3.13905 -0.00005 0.00249 -0.00125 0.00101 -3.13804 D35 3.14122 0.00001 0.00099 0.00024 0.00120 -3.14076 D36 0.00201 -0.00002 0.00167 0.00074 0.00236 0.00437 D37 -0.04714 -0.00006 -0.00092 0.00776 0.00908 -0.03805 D38 0.16227 0.00039 0.07063 0.36998 0.44013 0.60240 D39 -3.12290 0.00044 0.00590 0.03912 0.04814 -3.07477 D40 -2.23223 -0.00031 0.00342 0.00119 0.00568 -2.22655 D41 -2.02282 0.00014 0.07497 0.36340 0.43673 -1.58610 D42 0.97519 0.00019 0.01024 0.03254 0.04474 1.01993 D43 2.12352 -0.00028 0.00208 0.00120 0.00384 2.12736 D44 2.33292 0.00017 0.07363 0.36342 0.43488 2.76781 D45 -0.95225 0.00023 0.00890 0.03256 0.04290 -0.90935 D46 0.04569 0.00000 0.00138 -0.01217 -0.01335 0.03234 D47 -3.07791 0.00089 0.00881 0.02388 0.04341 -3.03450 D48 0.54542 0.00016 0.04012 0.24107 0.28180 0.82722 D49 2.22857 -0.00034 -0.00175 -0.01314 -0.01951 2.20906 D50 -0.89504 0.00054 0.00568 0.02291 0.03726 -0.85778 D51 2.72829 -0.00019 0.03698 0.24010 0.27565 3.00394 D52 -2.14424 0.00010 0.00242 -0.01843 -0.02001 -2.16425 D53 1.01534 0.00099 0.00986 0.01762 0.03675 1.05209 D54 -1.64451 0.00025 0.04116 0.23481 0.27515 -1.36937 Item Value Threshold Converged? Maximum Force 0.009801 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.129171 0.001800 NO RMS Displacement 0.019064 0.001200 NO Predicted change in Energy=-2.296398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095343 1.008988 -0.556668 2 6 0 0.315709 1.002274 -0.577597 3 6 0 1.024850 2.205582 -0.629837 4 6 0 0.319084 3.412273 -0.664373 5 6 0 -1.081769 3.418233 -0.646691 6 6 0 -1.795743 2.217918 -0.592807 7 6 0 -1.695890 -0.333192 -0.494461 8 6 0 0.911686 -0.346987 -0.518121 9 1 0 2.112471 2.199372 -0.645265 10 1 0 0.859875 4.356849 -0.704421 11 1 0 -1.615842 4.367167 -0.674476 12 1 0 -2.883710 2.219049 -0.582273 13 1 0 -2.396099 -0.454562 0.355978 14 1 0 1.622726 -0.448621 0.332642 15 16 0 -0.365496 -1.694791 -0.396813 16 8 0 0.753229 -2.620937 -0.223014 17 8 0 -1.473009 -2.655855 -0.462329 18 1 0 -2.332565 -0.561166 -1.371464 19 1 0 1.575882 -0.562256 -1.382215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411223 0.000000 3 C 2.435654 1.397698 0.000000 4 C 2.790696 2.411563 1.398357 0.000000 5 C 2.410965 2.791877 2.430772 1.400978 0.000000 6 C 1.397634 2.436442 2.820863 2.429835 1.397647 7 C 1.471724 2.415970 3.723725 4.256465 3.804406 8 C 2.422461 1.476222 2.557517 3.808490 4.262309 9 H 3.422708 2.160087 1.087748 2.165116 3.418888 10 H 3.879805 3.400791 2.158873 1.089166 2.157386 11 H 3.400318 3.881079 3.412872 2.157745 1.089257 12 H 2.159435 3.422987 3.908873 3.418832 2.165452 13 H 2.160294 3.216805 4.444220 4.833813 4.210861 14 H 3.209890 2.154513 2.885934 4.195238 4.819330 15 S 2.805111 2.787630 4.147321 5.159684 5.168994 16 O 4.087163 3.666717 4.851244 6.064891 6.326002 17 O 3.685459 4.073660 5.468174 6.330450 6.089467 18 H 2.158702 3.176149 4.413291 4.829020 4.233840 19 H 3.207145 2.164071 2.920725 4.229860 4.842355 6 7 8 9 10 6 C 0.000000 7 C 2.554957 0.000000 8 C 3.730213 2.607720 0.000000 9 H 3.908610 4.576050 2.818154 0.000000 10 H 3.411713 5.345325 4.707809 2.495437 0.000000 11 H 2.158310 4.704485 5.351270 4.312830 2.475919 12 H 1.088018 2.816480 4.581886 4.996616 4.312718 13 H 2.898754 1.108274 3.423020 5.326637 5.905548 14 H 4.433150 3.422081 1.113421 2.864964 4.974936 15 S 4.170529 1.906157 1.860775 4.622397 6.182112 16 O 5.481654 3.362387 2.298488 5.026053 6.995186 17 O 4.886190 2.333554 3.319752 6.038407 7.394524 18 H 2.935608 1.107457 3.361432 5.282639 5.901143 19 H 4.440765 3.397804 1.110925 2.908197 5.016938 11 12 13 14 15 11 H 0.000000 12 H 2.496077 0.000000 13 H 4.991964 2.875113 0.000000 14 H 5.890197 5.316154 4.018897 0.000000 15 S 6.195788 4.657675 2.495638 2.457249 0.000000 16 O 7.392558 6.064805 3.866094 2.404940 1.462703 17 O 7.027677 5.076333 2.523373 3.884255 1.467829 18 H 5.028712 2.942139 1.731894 4.308244 2.470710 19 H 5.914998 5.316345 4.336998 1.719257 2.454099 16 17 18 19 16 O 0.000000 17 O 2.239336 0.000000 18 H 3.883776 2.439894 0.000000 19 H 2.501734 3.811179 3.908461 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817708 -0.713282 -0.000388 2 6 0 0.804671 0.697380 0.037222 3 6 0 2.005327 1.412910 0.035408 4 6 0 3.215880 0.713867 -0.000668 5 6 0 3.228279 -0.686638 -0.034878 6 6 0 2.030553 -1.406964 -0.034915 7 6 0 -0.522718 -1.320926 -0.000088 8 6 0 -0.548973 1.286091 0.054490 9 1 0 1.994208 2.500231 0.063747 10 1 0 4.158409 1.259685 -0.003234 11 1 0 4.180172 -1.215432 -0.062379 12 1 0 2.036854 -2.494717 -0.058110 13 1 0 -0.684261 -2.012170 -0.851178 14 1 0 -0.698239 2.006100 -0.781580 15 16 0 -1.894518 0.002502 -0.011785 16 8 0 -2.834285 1.117686 -0.124490 17 8 0 -2.845070 -1.111282 0.090478 18 1 0 -0.701646 -1.968799 0.880085 19 1 0 -0.722717 1.939202 0.936200 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7034380 0.6393269 0.5207795 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 337.2240173243 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000071 0.000745 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.114956803588E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001809653 -0.001770262 0.000067561 2 6 -0.001326943 -0.001794066 0.000602701 3 6 0.000013055 -0.002681912 -0.000225769 4 6 -0.002182386 0.001070481 -0.000017413 5 6 0.002508232 0.001470382 -0.000036092 6 6 -0.000356061 -0.002883183 -0.000153901 7 6 0.006689954 -0.008512732 0.005726446 8 6 0.000200855 0.001448027 -0.004160022 9 1 -0.000033048 0.000349421 0.000063940 10 1 0.000259038 -0.000326280 -0.000046035 11 1 -0.000199105 -0.000288905 -0.000007361 12 1 0.000114717 0.000357456 0.000148125 13 1 0.002552392 -0.000180673 -0.001802268 14 1 -0.002752188 -0.000504828 -0.001120739 15 16 -0.010077560 0.008159886 -0.003226475 16 8 0.005574177 -0.000617312 0.006815984 17 8 -0.001980046 0.005515558 -0.004708187 18 1 0.001470768 0.000217904 0.001101662 19 1 -0.002285503 0.000971036 0.000977842 ------------------------------------------------------------------- Cartesian Forces: Max 0.010077560 RMS 0.003118341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014114764 RMS 0.002160644 Search for a local minimum. Step number 26 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -7.71D-04 DEPred=-2.30D-04 R= 3.36D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 3.8589D+00 2.7193D+00 Trust test= 3.36D+00 RLast= 9.06D-01 DXMaxT set to 2.72D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04713 0.00168 0.00258 0.01592 0.01683 Eigenvalues --- 0.01964 0.02087 0.02128 0.02133 0.02187 Eigenvalues --- 0.02220 0.02240 0.03585 0.05076 0.05607 Eigenvalues --- 0.06739 0.07812 0.08109 0.10254 0.11216 Eigenvalues --- 0.11570 0.14651 0.15997 0.16000 0.16007 Eigenvalues --- 0.18136 0.22001 0.22437 0.22895 0.24467 Eigenvalues --- 0.24983 0.29654 0.33654 0.33660 0.33802 Eigenvalues --- 0.33893 0.35322 0.36918 0.37186 0.37196 Eigenvalues --- 0.37715 0.38252 0.40376 0.41935 0.44457 Eigenvalues --- 0.46695 0.47571 0.48341 0.54019 0.65989 Eigenvalues --- 1.28364 RFO step: Lambda=-4.97957808D-02 EMin=-4.71325291D-02 I= 1 Eig= -4.71D-02 Dot1= -6.86D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.86D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.46D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06452836 RMS(Int)= 0.01010412 Iteration 2 RMS(Cart)= 0.01187522 RMS(Int)= 0.00112357 Iteration 3 RMS(Cart)= 0.00031042 RMS(Int)= 0.00107271 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00107271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66682 -0.00394 0.00000 -0.06774 -0.06777 2.59906 R2 2.64114 -0.00128 0.00000 -0.00055 -0.00066 2.64049 R3 2.78116 -0.00270 0.00000 -0.05214 -0.05292 2.72824 R4 2.64127 -0.00160 0.00000 -0.00964 -0.00955 2.63172 R5 2.78966 -0.00490 0.00000 -0.07281 -0.07202 2.71764 R6 2.64251 0.00069 0.00000 0.02093 0.02105 2.66356 R7 2.05554 -0.00004 0.00000 0.00216 0.00216 2.05771 R8 2.64746 -0.00165 0.00000 -0.01186 -0.01185 2.63562 R9 2.05823 -0.00015 0.00000 -0.00228 -0.00228 2.05595 R10 2.64117 0.00144 0.00000 0.03760 0.03751 2.67868 R11 2.05840 -0.00015 0.00000 -0.00001 -0.00001 2.05839 R12 2.05606 -0.00011 0.00000 0.00222 0.00222 2.05828 R13 2.09433 -0.00298 0.00000 -0.05247 -0.05247 2.04186 R14 3.60211 -0.01411 0.00000 0.02498 0.02432 3.62643 R15 2.09279 -0.00176 0.00000 -0.02268 -0.02268 2.07011 R16 2.10406 -0.00257 0.00000 -0.02132 -0.02132 2.08274 R17 3.51636 -0.00324 0.00000 -0.10205 -0.10135 3.41500 R18 2.09934 -0.00232 0.00000 -0.02027 -0.02027 2.07908 R19 2.76411 0.00546 0.00000 0.13252 0.13252 2.89663 R20 2.77379 -0.00191 0.00000 -0.00534 -0.00534 2.76845 A1 2.09995 0.00016 0.00000 -0.00295 -0.00264 2.09731 A2 1.98700 -0.00032 0.00000 -0.02645 -0.02752 1.95948 A3 2.19623 0.00015 0.00000 0.02942 0.02996 2.22619 A4 2.09874 0.00114 0.00000 0.03095 0.03076 2.12950 A5 1.99042 -0.00147 0.00000 -0.02830 -0.02787 1.96256 A6 2.19389 0.00034 0.00000 -0.00252 -0.00279 2.19110 A7 2.08033 -0.00028 0.00000 -0.01081 -0.01065 2.06968 A8 2.09777 0.00050 0.00000 0.01738 0.01729 2.11506 A9 2.10508 -0.00021 0.00000 -0.00657 -0.00665 2.09843 A10 2.10369 -0.00047 0.00000 -0.00916 -0.00907 2.09462 A11 2.09288 -0.00016 0.00000 -0.01106 -0.01111 2.08177 A12 2.08662 0.00063 0.00000 0.02022 0.02017 2.10679 A13 2.10322 -0.00034 0.00000 -0.00263 -0.00277 2.10045 A14 2.08708 0.00050 0.00000 0.01189 0.01193 2.09901 A15 2.09288 -0.00015 0.00000 -0.00925 -0.00920 2.08368 A16 2.08043 -0.00021 0.00000 -0.00541 -0.00567 2.07476 A17 2.09643 0.00046 0.00000 0.01285 0.01297 2.10940 A18 2.10633 -0.00026 0.00000 -0.00742 -0.00730 2.09902 A19 1.97156 0.00076 0.00000 0.03303 0.03447 2.00602 A20 1.94852 0.00162 0.00000 0.04238 0.04077 1.98929 A21 1.97018 -0.00130 0.00000 -0.01662 -0.01631 1.95388 A22 1.90014 -0.00156 0.00000 -0.03941 -0.04049 1.85966 A23 1.79457 0.00060 0.00000 -0.00084 -0.00176 1.79281 A24 1.87001 -0.00031 0.00000 -0.02630 -0.02525 1.84476 A25 1.95199 -0.00019 0.00000 -0.03013 -0.02863 1.92336 A26 1.96877 -0.00007 0.00000 0.09050 0.09120 2.05998 A27 1.96833 0.00035 0.00000 -0.02767 -0.03138 1.93695 A28 1.89905 -0.00083 0.00000 -0.05287 -0.05341 1.84564 A29 1.76688 0.00077 0.00000 -0.00669 -0.00703 1.75985 A30 1.89728 0.00000 0.00000 0.01486 0.01483 1.91212 A31 1.52910 0.00021 0.00000 -0.08004 -0.07955 1.44955 A32 3.01650 -0.00362 0.00000 0.03511 0.03276 3.04927 A33 1.50955 -0.00410 0.00000 -0.13752 -0.13467 1.37488 A34 1.51217 -0.00299 0.00000 0.11810 0.11386 1.62603 A35 2.99467 -0.00557 0.00000 -0.31283 -0.31175 2.68293 A36 1.73941 0.00735 0.00000 0.11292 0.11048 1.84989 D1 0.00401 0.00020 0.00000 0.00346 0.00302 0.00703 D2 3.12947 0.00009 0.00000 0.01201 0.01222 -3.14149 D3 -3.13655 -0.00015 0.00000 -0.01712 -0.01796 3.12868 D4 -0.01109 -0.00025 0.00000 -0.00857 -0.00876 -0.01984 D5 -0.00259 -0.00015 0.00000 -0.00799 -0.00799 -0.01058 D6 3.13548 -0.00008 0.00000 -0.00334 -0.00354 3.13194 D7 3.13784 0.00024 0.00000 0.01518 0.01645 -3.12889 D8 -0.00728 0.00031 0.00000 0.01984 0.02090 0.01362 D9 2.18430 0.00037 0.00000 0.03964 0.04105 2.22535 D10 0.03591 0.00061 0.00000 0.03450 0.03554 0.07145 D11 -2.07202 0.00076 0.00000 0.04967 0.05084 -2.02119 D12 -0.95619 0.00000 0.00000 0.01775 0.01820 -0.93800 D13 -3.10458 0.00025 0.00000 0.01261 0.01269 -3.09189 D14 1.07067 0.00040 0.00000 0.02779 0.02799 1.09866 D15 -0.00278 -0.00013 0.00000 0.00138 0.00202 -0.00076 D16 3.14088 -0.00011 0.00000 0.00339 0.00381 -3.13849 D17 -3.12623 0.00000 0.00000 -0.00804 -0.00825 -3.13448 D18 0.01743 0.00002 0.00000 -0.00603 -0.00646 0.01097 D19 -2.16711 0.00117 0.00000 0.00180 0.00076 -2.16636 D20 -0.01960 -0.00012 0.00000 -0.02292 -0.02503 -0.04463 D21 2.13818 0.00011 0.00000 0.04623 0.04435 2.18254 D22 0.95732 0.00107 0.00000 0.01124 0.01069 0.96802 D23 3.10483 -0.00022 0.00000 -0.01348 -0.01509 3.08974 D24 -1.02057 0.00001 0.00000 0.05567 0.05429 -0.96628 D25 0.00020 0.00003 0.00000 -0.00162 -0.00191 -0.00170 D26 3.14079 0.00005 0.00000 0.00316 0.00293 -3.13947 D27 3.13972 0.00001 0.00000 -0.00361 -0.00365 3.13607 D28 -0.00288 0.00003 0.00000 0.00117 0.00119 -0.00170 D29 0.00119 0.00001 0.00000 -0.00310 -0.00325 -0.00206 D30 -3.14121 0.00003 0.00000 0.00658 0.00682 -3.13439 D31 -3.13939 -0.00001 0.00000 -0.00784 -0.00814 3.13565 D32 0.00138 0.00000 0.00000 0.00184 0.00193 0.00332 D33 0.00001 0.00005 0.00000 0.00785 0.00815 0.00816 D34 -3.13804 -0.00002 0.00000 0.00312 0.00369 -3.13435 D35 -3.14076 0.00003 0.00000 -0.00188 -0.00184 3.14058 D36 0.00437 -0.00004 0.00000 -0.00660 -0.00631 -0.00193 D37 -0.03805 -0.00055 0.00000 -0.03747 -0.03827 -0.07633 D38 0.60240 0.00101 0.00000 0.09842 0.09860 0.70100 D39 -3.07477 0.00344 0.00000 0.18767 0.18982 -2.88494 D40 -2.22655 -0.00152 0.00000 -0.08084 -0.08112 -2.30767 D41 -1.58610 0.00003 0.00000 0.05504 0.05575 -1.53034 D42 1.01993 0.00247 0.00000 0.14430 0.14697 1.16690 D43 2.12736 -0.00135 0.00000 -0.04921 -0.05062 2.07674 D44 2.76781 0.00020 0.00000 0.08668 0.08626 2.85407 D45 -0.90935 0.00264 0.00000 0.17593 0.17748 -0.73188 D46 0.03234 0.00040 0.00000 0.03360 0.03517 0.06752 D47 -3.03450 0.00273 0.00000 0.02583 0.02523 -3.00927 D48 0.82722 0.00041 0.00000 0.05033 0.05005 0.87727 D49 2.20906 -0.00051 0.00000 0.01895 0.01948 2.22854 D50 -0.85778 0.00181 0.00000 0.01118 0.00954 -0.84825 D51 3.00394 -0.00050 0.00000 0.03569 0.03435 3.03829 D52 -2.16425 -0.00001 0.00000 -0.00701 -0.00716 -2.17141 D53 1.05209 0.00231 0.00000 -0.01478 -0.01711 1.03499 D54 -1.36937 0.00000 0.00000 0.00973 0.00771 -1.36166 Item Value Threshold Converged? Maximum Force 0.014115 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.417114 0.001800 NO RMS Displacement 0.073419 0.001200 NO Predicted change in Energy=-1.605272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097286 1.002332 -0.523002 2 6 0 0.277393 1.001981 -0.566386 3 6 0 1.013742 2.181278 -0.647102 4 6 0 0.320466 3.407873 -0.685931 5 6 0 -1.073580 3.422874 -0.645615 6 6 0 -1.800916 2.208681 -0.568080 7 6 0 -1.642980 -0.332705 -0.457999 8 6 0 0.828204 -0.325264 -0.509873 9 1 0 2.101903 2.165159 -0.683564 10 1 0 0.884451 4.335960 -0.750995 11 1 0 -1.613703 4.368075 -0.682149 12 1 0 -2.889757 2.221623 -0.543471 13 1 0 -2.342580 -0.500134 0.348240 14 1 0 1.536627 -0.407852 0.330378 15 16 0 -0.315540 -1.712173 -0.325215 16 8 0 0.814991 -2.728850 -0.130689 17 8 0 -1.502768 -2.492344 -0.683057 18 1 0 -2.235845 -0.576418 -1.346330 19 1 0 1.497223 -0.510761 -1.363364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375363 0.000000 3 C 2.421105 1.392647 0.000000 4 C 2.796997 2.409245 1.409494 0.000000 5 C 2.423762 2.773469 2.428677 1.394709 0.000000 6 C 1.397286 2.403227 2.815901 2.439716 1.417496 7 C 1.443722 2.341147 3.662519 4.230721 3.803130 8 C 2.338844 1.438112 2.517143 3.771618 4.205205 9 H 3.407749 2.166922 1.088891 2.172064 3.415696 10 H 3.884885 3.393820 2.161056 1.087960 2.163034 11 H 3.408848 3.862672 3.418592 2.159400 1.089253 12 H 2.167959 3.393949 3.905082 3.425349 2.179894 13 H 2.137106 3.155495 4.409713 4.840851 4.241238 14 H 3.107148 2.092244 2.816464 4.131790 4.737109 15 S 2.831745 2.788613 4.126689 5.171991 5.200576 16 O 4.210990 3.794463 4.941209 6.181604 6.455662 17 O 3.521760 3.923378 5.308188 6.175496 5.930886 18 H 2.113442 3.068554 4.318984 4.779689 4.223293 19 H 3.118835 2.100368 2.827341 4.147212 4.753701 6 7 8 9 10 6 C 0.000000 7 C 2.548668 0.000000 8 C 3.651923 2.471740 0.000000 9 H 3.904770 4.507145 2.802621 0.000000 10 H 3.430739 5.316972 4.667794 2.489801 0.000000 11 H 2.170494 4.706213 5.293394 4.319556 2.499309 12 H 1.089195 2.843652 4.506772 4.993944 4.331066 13 H 2.910450 1.080506 3.289499 5.284111 5.916912 14 H 4.335051 3.276749 1.102136 2.822764 4.909017 15 S 4.199812 1.919026 1.807143 4.583246 6.180709 16 O 5.604775 3.448226 2.433348 5.090495 7.092330 17 O 4.711873 2.175856 3.187423 5.889482 7.233890 18 H 2.924314 1.095453 3.186084 5.174124 5.849968 19 H 4.348053 3.272959 1.100201 2.826361 4.923534 11 12 13 14 15 11 H 0.000000 12 H 2.500960 0.000000 13 H 5.029157 2.915907 0.000000 14 H 5.810272 5.222128 3.880345 0.000000 15 S 6.227523 4.706270 2.455905 2.358300 0.000000 16 O 7.521238 6.196994 3.894458 2.473939 1.532832 17 O 6.861316 4.915762 2.395362 3.822314 1.465002 18 H 5.027545 2.983491 1.699641 4.131744 2.453606 19 H 5.826230 5.232947 4.204020 1.697322 2.409824 16 17 18 19 16 O 0.000000 17 O 2.394380 0.000000 18 H 3.926620 2.155946 0.000000 19 H 2.627708 3.659158 3.733684 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820086 -0.708581 -0.041756 2 6 0 0.793968 0.663886 0.043546 3 6 0 1.960605 1.423309 0.084781 4 6 0 3.201432 0.756346 0.038069 5 6 0 3.242735 -0.635243 -0.045530 6 6 0 2.041244 -1.386522 -0.081485 7 6 0 -0.505098 -1.281368 -0.053321 8 6 0 -0.545375 1.186786 0.073532 9 1 0 1.924228 2.509308 0.155250 10 1 0 4.119954 1.338456 0.071585 11 1 0 4.199375 -1.155280 -0.075106 12 1 0 2.075092 -2.473618 -0.139978 13 1 0 -0.700747 -1.960461 -0.870663 14 1 0 -0.686876 1.917632 -0.739208 15 16 0 -1.916485 0.018732 -0.073010 16 8 0 -2.964923 1.131854 -0.179360 17 8 0 -2.652166 -1.195387 0.288813 18 1 0 -0.689179 -1.905328 0.828045 19 1 0 -0.698950 1.826163 0.955605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7174514 0.6414884 0.5247325 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 338.3121322135 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.002293 -0.001106 -0.007646 Ang= -0.92 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) = 0.287386256415E-01 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027870239 0.021727497 0.000694131 2 6 0.019703805 0.021824225 -0.002053212 3 6 -0.000221142 0.012489570 -0.000650446 4 6 0.005008120 -0.007560315 0.000158689 5 6 -0.009413152 -0.012069636 0.000156685 6 6 0.004218720 0.013522457 0.000156425 7 6 -0.009535872 -0.008816408 0.019479356 8 6 0.037857940 -0.040925477 0.002339085 9 1 -0.001422525 -0.000002764 0.000123614 10 1 -0.000674551 0.000187830 0.000104758 11 1 0.000241448 -0.000956399 0.000248813 12 1 0.001881671 0.000133170 -0.000036405 13 1 -0.009128361 0.001753405 0.008487888 14 1 0.008380204 -0.000180740 0.006479780 15 16 0.001056485 -0.010200394 -0.030210647 16 8 -0.047674715 0.041638312 0.007229255 17 8 0.027247930 -0.028515699 0.001486843 18 1 -0.003866890 -0.001247612 -0.006932701 19 1 0.004211121 -0.002801023 -0.007261912 ------------------------------------------------------------------- Cartesian Forces: Max 0.047674715 RMS 0.015394654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061862096 RMS 0.010134436 Search for a local minimum. Step number 27 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85904. Iteration 1 RMS(Cart)= 0.05931136 RMS(Int)= 0.00736486 Iteration 2 RMS(Cart)= 0.00781896 RMS(Int)= 0.00046208 Iteration 3 RMS(Cart)= 0.00022764 RMS(Int)= 0.00012827 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00012827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59906 0.03288 0.05821 0.00000 0.05821 2.65727 R2 2.64049 -0.00054 0.00056 0.00000 0.00058 2.64107 R3 2.72824 0.01974 0.04546 0.00000 0.04555 2.77378 R4 2.63172 0.00390 0.00820 0.00000 0.00819 2.63991 R5 2.71764 0.03384 0.06187 0.00000 0.06177 2.77941 R6 2.66356 -0.00599 -0.01808 0.00000 -0.01809 2.64546 R7 2.05771 -0.00143 -0.00186 0.00000 -0.00186 2.05585 R8 2.63562 0.00433 0.01018 0.00000 0.01017 2.64579 R9 2.05595 -0.00020 0.00196 0.00000 0.00196 2.05790 R10 2.67868 -0.01410 -0.03222 0.00000 -0.03221 2.64647 R11 2.05839 -0.00096 0.00001 0.00000 0.00001 2.05840 R12 2.05828 -0.00188 -0.00191 0.00000 -0.00191 2.05637 R13 2.04186 0.01197 0.04508 0.00000 0.04508 2.08694 R14 3.62643 0.01743 -0.02089 0.00000 -0.02081 3.60562 R15 2.07011 0.00799 0.01949 0.00000 0.01949 2.08959 R16 2.08274 0.01034 0.01832 0.00000 0.01832 2.10105 R17 3.41500 0.01216 0.08706 0.00000 0.08699 3.50200 R18 2.07908 0.00867 0.01741 0.00000 0.01741 2.09649 R19 2.89663 -0.06186 -0.11384 0.00000 -0.11384 2.78279 R20 2.76845 -0.00726 0.00459 0.00000 0.00459 2.77304 A1 2.09731 -0.00099 0.00227 0.00000 0.00224 2.09954 A2 1.95948 -0.00128 0.02364 0.00000 0.02377 1.98325 A3 2.22619 0.00230 -0.02574 0.00000 -0.02580 2.20039 A4 2.12950 -0.00704 -0.02642 0.00000 -0.02640 2.10310 A5 1.96256 0.00031 0.02394 0.00000 0.02389 1.98644 A6 2.19110 0.00672 0.00240 0.00000 0.00243 2.19353 A7 2.06968 -0.00151 0.00914 0.00000 0.00913 2.07881 A8 2.11506 0.00073 -0.01486 0.00000 -0.01485 2.10022 A9 2.09843 0.00079 0.00571 0.00000 0.00572 2.10416 A10 2.09462 0.00492 0.00779 0.00000 0.00778 2.10240 A11 2.08177 -0.00177 0.00954 0.00000 0.00955 2.09132 A12 2.10679 -0.00315 -0.01733 0.00000 -0.01732 2.08947 A13 2.10045 0.00477 0.00238 0.00000 0.00240 2.10285 A14 2.09901 -0.00210 -0.01025 0.00000 -0.01026 2.08876 A15 2.08368 -0.00267 0.00790 0.00000 0.00790 2.09158 A16 2.07476 -0.00014 0.00487 0.00000 0.00490 2.07966 A17 2.10940 0.00023 -0.01114 0.00000 -0.01116 2.09824 A18 2.09902 -0.00009 0.00627 0.00000 0.00626 2.10528 A19 2.00602 -0.00322 -0.02961 0.00000 -0.02980 1.97622 A20 1.98929 -0.00211 -0.03502 0.00000 -0.03482 1.95447 A21 1.95388 0.00160 0.01401 0.00000 0.01397 1.96785 A22 1.85966 0.00608 0.03478 0.00000 0.03491 1.89457 A23 1.79281 -0.00019 0.00151 0.00000 0.00162 1.79443 A24 1.84476 -0.00176 0.02169 0.00000 0.02156 1.86632 A25 1.92336 -0.00061 0.02460 0.00000 0.02443 1.94779 A26 2.05998 -0.00804 -0.07835 0.00000 -0.07843 1.98155 A27 1.93695 0.00610 0.02696 0.00000 0.02741 1.96435 A28 1.84564 0.00673 0.04588 0.00000 0.04595 1.89159 A29 1.75985 -0.00138 0.00604 0.00000 0.00609 1.76594 A30 1.91212 -0.00179 -0.01274 0.00000 -0.01276 1.89936 A31 1.44955 0.01180 0.06834 0.00000 0.06827 1.51782 A32 3.04927 -0.01269 -0.02814 0.00000 -0.02789 3.02138 A33 1.37488 0.01678 0.11569 0.00000 0.11536 1.49024 A34 1.62603 -0.02118 -0.09781 0.00000 -0.09731 1.52872 A35 2.68293 0.03156 0.26780 0.00000 0.26768 2.95060 A36 1.84989 -0.00584 -0.09490 0.00000 -0.09460 1.75529 D1 0.00703 0.00011 -0.00259 0.00000 -0.00254 0.00449 D2 -3.14149 -0.00188 -0.01050 0.00000 -0.01052 3.13117 D3 3.12868 0.00176 0.01543 0.00000 0.01552 -3.13898 D4 -0.01984 -0.00024 0.00752 0.00000 0.00754 -0.01230 D5 -0.01058 0.00067 0.00687 0.00000 0.00687 -0.00371 D6 3.13194 0.00059 0.00304 0.00000 0.00307 3.13501 D7 -3.12889 -0.00120 -0.01413 0.00000 -0.01428 3.14001 D8 0.01362 -0.00128 -0.01795 0.00000 -0.01808 -0.00446 D9 2.22535 -0.00115 -0.03526 0.00000 -0.03543 2.18992 D10 0.07145 -0.00508 -0.03053 0.00000 -0.03065 0.04080 D11 -2.02119 -0.00245 -0.04367 0.00000 -0.04381 -2.06500 D12 -0.93800 0.00059 -0.01563 0.00000 -0.01568 -0.95368 D13 -3.09189 -0.00334 -0.01090 0.00000 -0.01091 -3.10280 D14 1.09866 -0.00071 -0.02404 0.00000 -0.02407 1.07459 D15 -0.00076 -0.00080 -0.00173 0.00000 -0.00181 -0.00257 D16 -3.13849 -0.00079 -0.00327 0.00000 -0.00332 3.14137 D17 -3.13448 0.00151 0.00709 0.00000 0.00711 -3.12737 D18 0.01097 0.00151 0.00555 0.00000 0.00560 0.01657 D19 -2.16636 0.00348 -0.00065 0.00000 -0.00054 -2.16689 D20 -0.04463 0.00604 0.02150 0.00000 0.02176 -0.02288 D21 2.18254 0.00218 -0.03810 0.00000 -0.03790 2.14464 D22 0.96802 0.00133 -0.00919 0.00000 -0.00913 0.95889 D23 3.08974 0.00389 0.01296 0.00000 0.01316 3.10290 D24 -0.96628 0.00003 -0.04664 0.00000 -0.04649 -1.01277 D25 -0.00170 0.00067 0.00164 0.00000 0.00167 -0.00003 D26 -3.13947 0.00019 -0.00252 0.00000 -0.00249 3.14123 D27 3.13607 0.00067 0.00313 0.00000 0.00314 3.13921 D28 -0.00170 0.00019 -0.00102 0.00000 -0.00102 -0.00272 D29 -0.00206 0.00010 0.00279 0.00000 0.00281 0.00075 D30 -3.13439 -0.00052 -0.00586 0.00000 -0.00589 -3.14028 D31 3.13565 0.00059 0.00699 0.00000 0.00703 -3.14051 D32 0.00332 -0.00004 -0.00166 0.00000 -0.00167 0.00165 D33 0.00816 -0.00075 -0.00700 0.00000 -0.00704 0.00112 D34 -3.13435 -0.00067 -0.00317 0.00000 -0.00323 -3.13758 D35 3.14058 -0.00013 0.00158 0.00000 0.00158 -3.14103 D36 -0.00193 -0.00005 0.00542 0.00000 0.00538 0.00345 D37 -0.07633 0.00609 0.03288 0.00000 0.03297 -0.04336 D38 0.70100 0.00128 -0.08470 0.00000 -0.08474 0.61626 D39 -2.88494 -0.01062 -0.16306 0.00000 -0.16334 -3.04829 D40 -2.30767 0.00700 0.06969 0.00000 0.06973 -2.23794 D41 -1.53034 0.00219 -0.04789 0.00000 -0.04798 -1.57832 D42 1.16690 -0.00970 -0.12625 0.00000 -0.12659 1.04031 D43 2.07674 0.00552 0.04348 0.00000 0.04366 2.12040 D44 2.85407 0.00071 -0.07410 0.00000 -0.07405 2.78002 D45 -0.73188 -0.01118 -0.15246 0.00000 -0.15266 -0.88453 D46 0.06752 -0.00688 -0.03022 0.00000 -0.03041 0.03711 D47 -3.00927 0.00162 -0.02167 0.00000 -0.02159 -3.03086 D48 0.87727 0.01301 -0.04299 0.00000 -0.04305 0.83422 D49 2.22854 -0.00770 -0.01673 0.00000 -0.01678 2.21176 D50 -0.84825 0.00080 -0.00819 0.00000 -0.00796 -0.85621 D51 3.03829 0.01220 -0.02951 0.00000 -0.02942 3.00887 D52 -2.17141 -0.00688 0.00615 0.00000 0.00619 -2.16522 D53 1.03499 0.00162 0.01469 0.00000 0.01501 1.04999 D54 -1.36166 0.01302 -0.00662 0.00000 -0.00646 -1.36812 Item Value Threshold Converged? Maximum Force 0.061862 0.000450 NO RMS Force 0.010134 0.000300 NO Maximum Displacement 0.358210 0.001800 NO RMS Displacement 0.063180 0.001200 NO Predicted change in Energy=-3.504528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095284 1.008131 -0.552011 2 6 0 0.310663 1.002626 -0.576141 3 6 0 1.023505 2.202732 -0.632311 4 6 0 0.319248 3.412097 -0.667439 5 6 0 -1.080673 3.419035 -0.646607 6 6 0 -1.796322 2.216604 -0.589435 7 6 0 -1.687943 -0.333257 -0.489252 8 6 0 0.900379 -0.343480 -0.517107 9 1 0 2.111234 2.195345 -0.650658 10 1 0 0.863180 4.354518 -0.710963 11 1 0 -1.615771 4.367352 -0.675653 12 1 0 -2.884431 2.219202 -0.576891 13 1 0 -2.388207 -0.460987 0.355098 14 1 0 1.610896 -0.442161 0.332360 15 16 0 -0.358055 -1.697583 -0.386648 16 8 0 0.762190 -2.636860 -0.209652 17 8 0 -1.481499 -2.635563 -0.493500 18 1 0 -2.318562 -0.563649 -1.367861 19 1 0 1.565496 -0.554765 -1.379533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406165 0.000000 3 C 2.433677 1.396981 0.000000 4 C 2.791644 2.411216 1.399920 0.000000 5 C 2.412803 2.789232 2.430465 1.400093 0.000000 6 C 1.397591 2.431729 2.820187 2.431239 1.400451 7 C 1.467824 2.405527 3.715328 4.253028 3.804370 8 C 2.410548 1.470799 2.551789 3.803245 4.254157 9 H 3.420667 2.161062 1.087909 2.166098 3.418435 10 H 3.880612 3.399799 2.159183 1.088996 2.158201 11 H 3.401552 3.878458 3.413683 2.157980 1.089256 12 H 2.160639 3.418872 3.908364 3.419759 2.167487 13 H 2.157036 3.208312 4.439612 4.834943 4.215166 14 H 3.195132 2.145551 2.875949 4.186079 4.807468 15 S 2.809224 2.788229 4.145059 5.162016 5.173928 16 O 4.105286 3.685654 4.865036 6.082404 6.345150 17 O 3.664573 4.056488 5.450085 6.312459 6.069783 18 H 2.152327 3.161148 4.400376 4.822363 4.232534 19 H 3.194868 2.155344 2.907901 4.218555 4.830163 6 7 8 9 10 6 C 0.000000 7 C 2.554129 0.000000 8 C 3.719067 2.588492 0.000000 9 H 3.908093 4.566577 2.815962 0.000000 10 H 3.414439 5.341593 4.702143 2.494655 0.000000 11 H 2.160034 4.704856 5.343041 4.313792 2.479236 12 H 1.088184 2.820339 4.571181 4.996266 4.315337 13 H 2.900339 1.104359 3.404313 5.320960 5.907376 14 H 4.419035 3.401359 1.111830 2.858864 4.965454 15 S 4.174996 1.908013 1.853178 4.617573 6.182598 16 O 5.499666 3.374598 2.318019 5.036329 7.010055 17 O 4.863316 2.311548 3.305684 6.022467 7.376046 18 H 2.934023 1.105764 3.336740 5.267781 5.894350 19 H 4.427930 3.380315 1.109414 2.896929 5.004128 11 12 13 14 15 11 H 0.000000 12 H 2.496757 0.000000 13 H 4.997195 2.880670 0.000000 14 H 5.878680 5.302599 3.999211 0.000000 15 S 6.200710 4.664759 2.490155 2.443322 0.000000 16 O 7.411534 6.083917 3.870189 2.414700 1.472589 17 O 7.006570 5.054099 2.504200 3.880201 1.467430 18 H 5.028701 2.947898 1.727419 4.283240 2.468232 19 H 5.902808 5.304807 4.318506 1.716192 2.447835 16 17 18 19 16 O 0.000000 17 O 2.261573 0.000000 18 H 3.889818 2.399586 0.000000 19 H 2.519729 3.794595 3.884085 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818041 -0.712571 -0.005942 2 6 0 0.804008 0.692829 0.038267 3 6 0 2.000422 1.414030 0.042331 4 6 0 3.214854 0.718667 0.004920 5 6 0 3.230446 -0.680741 -0.035985 6 6 0 2.031679 -1.404754 -0.040970 7 6 0 -0.520640 -1.314599 -0.007584 8 6 0 -0.547420 1.272942 0.057265 9 1 0 1.986425 2.501316 0.076375 10 1 0 4.154456 1.269173 0.007304 11 1 0 4.182696 -1.208888 -0.063581 12 1 0 2.041197 -2.492536 -0.068976 13 1 0 -0.687083 -2.004169 -0.853988 14 1 0 -0.694939 1.994271 -0.775856 15 16 0 -1.897673 0.006053 -0.020711 16 8 0 -2.852635 1.121374 -0.133067 17 8 0 -2.821013 -1.125923 0.118661 18 1 0 -0.700790 -1.958967 0.872786 19 1 0 -0.718347 1.924518 0.938759 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7050335 0.6394553 0.5210832 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 337.3362749864 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000100 -0.000903 Ang= -0.11 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.002018 0.001011 0.006748 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) = 0.110164413329E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001968003 0.001265145 0.000066908 2 6 0.001301202 0.001043787 0.000304792 3 6 -0.000080335 -0.000566801 -0.000267443 4 6 -0.001157863 -0.000160070 0.000008692 5 6 0.000788356 -0.000549921 -0.000038465 6 6 0.000375891 -0.000486336 -0.000090943 7 6 0.004981605 -0.008831695 0.007209007 8 6 0.004761631 -0.004690463 -0.003157990 9 1 -0.000229269 0.000295655 0.000069554 10 1 0.000123997 -0.000257255 -0.000026153 11 1 -0.000137867 -0.000384099 0.000028186 12 1 0.000365137 0.000325251 0.000123917 13 1 0.001014166 0.000117387 -0.000398501 14 1 -0.001240530 -0.000537032 -0.000112439 15 16 -0.008077877 0.005299188 -0.007239456 16 8 -0.003615322 0.005938071 0.007195342 17 8 0.003464353 0.001875276 -0.003677598 18 1 0.000753055 -0.000130539 0.000113225 19 1 -0.001422328 0.000434450 -0.000110637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831695 RMS 0.002968441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010486233 RMS 0.001602391 Search for a local minimum. Step number 28 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 28 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00315 0.01592 0.01672 0.01961 Eigenvalues --- 0.02086 0.02128 0.02133 0.02188 0.02219 Eigenvalues --- 0.02240 0.03444 0.04994 0.05588 0.06704 Eigenvalues --- 0.07765 0.08086 0.09476 0.10366 0.11578 Eigenvalues --- 0.12115 0.14784 0.15997 0.16000 0.16007 Eigenvalues --- 0.18783 0.22001 0.22444 0.22943 0.24498 Eigenvalues --- 0.25011 0.33647 0.33655 0.33801 0.33851 Eigenvalues --- 0.35278 0.35594 0.37162 0.37194 0.37477 Eigenvalues --- 0.38173 0.38471 0.41768 0.44334 0.45275 Eigenvalues --- 0.46876 0.47669 0.48597 0.56189 0.68770 Eigenvalues --- 1.29091 RFO step: Lambda=-2.05247311D-03 EMin= 1.79667681D-03 Quartic linear search produced a step of -0.00626. Iteration 1 RMS(Cart)= 0.02016774 RMS(Int)= 0.01400526 Iteration 2 RMS(Cart)= 0.00306035 RMS(Int)= 0.00143963 Iteration 3 RMS(Cart)= 0.00012294 RMS(Int)= 0.00143642 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00143642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65727 0.00060 0.00006 0.00493 0.00752 2.66478 R2 2.64107 -0.00120 0.00000 0.00338 0.00339 2.64445 R3 2.77378 0.00005 0.00005 0.00825 0.00924 2.78302 R4 2.63991 -0.00086 0.00001 0.00457 0.00459 2.64450 R5 2.77941 0.00000 0.00006 0.00425 0.00533 2.78474 R6 2.64546 -0.00028 -0.00002 -0.00125 -0.00127 2.64419 R7 2.05585 -0.00023 0.00000 0.00063 0.00063 2.05648 R8 2.64579 -0.00084 0.00001 0.00391 0.00391 2.64970 R9 2.05790 -0.00016 0.00000 0.00062 0.00062 2.05853 R10 2.64647 -0.00088 -0.00003 -0.00167 -0.00171 2.64476 R11 2.05840 -0.00027 0.00000 0.00026 0.00026 2.05865 R12 2.05637 -0.00036 0.00000 0.00029 0.00029 2.05666 R13 2.08694 -0.00096 0.00005 0.00792 0.00797 2.09491 R14 3.60562 -0.01049 -0.00002 -0.04317 -0.04488 3.56074 R15 2.08959 -0.00049 0.00002 0.00300 0.00302 2.09261 R16 2.10105 -0.00083 0.00002 -0.00083 -0.00081 2.10025 R17 3.50200 -0.00167 0.00009 0.03047 0.02883 3.53083 R18 2.09649 -0.00085 0.00002 -0.00565 -0.00563 2.09086 R19 2.78279 -0.00567 -0.00012 -0.00383 -0.00395 2.77884 R20 2.77304 -0.00358 0.00000 0.00725 0.00726 2.78030 A1 2.09954 0.00008 0.00000 0.00248 0.00208 2.10163 A2 1.98325 -0.00064 0.00002 -0.00796 -0.00695 1.97630 A3 2.20039 0.00056 -0.00003 0.00545 0.00470 2.20509 A4 2.10310 0.00005 -0.00003 -0.00201 -0.00242 2.10068 A5 1.98644 -0.00132 0.00002 -0.00749 -0.00638 1.98006 A6 2.19353 0.00126 0.00000 0.00954 0.00884 2.20237 A7 2.07881 -0.00047 0.00001 -0.00127 -0.00106 2.07775 A8 2.10022 0.00054 -0.00002 -0.00031 -0.00043 2.09979 A9 2.10416 -0.00006 0.00001 0.00158 0.00148 2.10564 A10 2.10240 0.00024 0.00001 0.00210 0.00228 2.10468 A11 2.09132 -0.00036 0.00001 0.00125 0.00117 2.09249 A12 2.08947 0.00012 -0.00002 -0.00335 -0.00345 2.08601 A13 2.10285 0.00032 0.00000 0.00124 0.00142 2.10427 A14 2.08876 0.00016 -0.00001 -0.00234 -0.00244 2.08631 A15 2.09158 -0.00048 0.00001 0.00110 0.00102 2.09260 A16 2.07966 -0.00022 0.00000 -0.00256 -0.00236 2.07730 A17 2.09824 0.00044 -0.00001 0.00092 0.00081 2.09905 A18 2.10528 -0.00022 0.00001 0.00164 0.00155 2.10683 A19 1.97622 0.00004 -0.00003 -0.01543 -0.01404 1.96219 A20 1.95447 0.00131 -0.00004 0.02120 0.01815 1.97262 A21 1.96785 -0.00067 0.00001 -0.02064 -0.02051 1.94734 A22 1.89457 -0.00059 0.00003 0.00054 0.00150 1.89607 A23 1.79443 0.00049 0.00000 0.00536 0.00476 1.79919 A24 1.86632 -0.00071 0.00002 0.00902 0.01024 1.87656 A25 1.94779 0.00000 0.00003 -0.00828 -0.00813 1.93965 A26 1.98155 -0.00092 -0.00008 0.00104 -0.00230 1.97925 A27 1.96435 0.00077 0.00002 -0.00246 -0.00073 1.96362 A28 1.89159 0.00000 0.00005 -0.01608 -0.01479 1.87681 A29 1.76594 0.00049 0.00001 0.02906 0.02870 1.79464 A30 1.89936 -0.00020 -0.00001 -0.00100 -0.00033 1.89903 A31 1.51782 0.00159 0.00007 -0.00762 -0.00347 1.51435 A32 3.02138 -0.00455 -0.00003 -0.03583 -0.03649 2.98489 A33 1.49024 -0.00166 0.00012 0.00441 0.00768 1.49792 A34 1.52872 -0.00514 -0.00010 -0.00280 0.00129 1.53001 A35 2.95060 -0.00042 0.00028 -0.04018 -0.04066 2.90994 A36 1.75529 0.00557 -0.00010 0.01490 0.00657 1.76186 D1 0.00449 0.00012 0.00000 0.00651 0.00674 0.01122 D2 3.13117 -0.00011 -0.00001 0.00938 0.00930 3.14047 D3 -3.13898 0.00007 0.00002 -0.01034 -0.01015 3.13405 D4 -0.01230 -0.00016 0.00001 -0.00747 -0.00759 -0.01989 D5 -0.00371 -0.00002 0.00001 -0.00758 -0.00772 -0.01143 D6 3.13501 0.00003 0.00000 -0.00805 -0.00816 3.12685 D7 3.14001 0.00005 -0.00001 0.01153 0.01157 -3.13161 D8 -0.00446 0.00009 -0.00002 0.01106 0.01112 0.00666 D9 2.18992 0.00012 -0.00004 0.02178 0.02161 2.21153 D10 0.04080 -0.00015 -0.00003 0.01637 0.01638 0.05718 D11 -2.06500 0.00031 -0.00004 0.00405 0.00483 -2.06017 D12 -0.95368 0.00005 -0.00002 0.00378 0.00352 -0.95016 D13 -3.10280 -0.00021 -0.00001 -0.00163 -0.00171 -3.10450 D14 1.07459 0.00025 -0.00002 -0.01395 -0.01325 1.06133 D15 -0.00257 -0.00016 0.00000 -0.00113 -0.00130 -0.00387 D16 3.14137 -0.00015 0.00000 0.00003 -0.00011 3.14126 D17 -3.12737 0.00013 0.00001 -0.00419 -0.00406 -3.13143 D18 0.01657 0.00014 0.00001 -0.00303 -0.00287 0.01370 D19 -2.16689 0.00123 0.00000 0.02293 0.02384 -2.14306 D20 -0.02288 0.00054 0.00002 -0.00400 -0.00344 -0.02632 D21 2.14464 0.00016 -0.00004 -0.00651 -0.00630 2.13834 D22 0.95889 0.00098 -0.00001 0.02585 0.02645 0.98534 D23 3.10290 0.00028 0.00001 -0.00108 -0.00083 3.10208 D24 -1.01277 -0.00010 -0.00005 -0.00359 -0.00369 -1.01646 D25 -0.00003 0.00009 0.00000 -0.00304 -0.00300 -0.00303 D26 3.14123 0.00005 0.00000 -0.00174 -0.00169 3.13953 D27 3.13921 0.00008 0.00000 -0.00421 -0.00420 3.13501 D28 -0.00272 0.00005 0.00000 -0.00290 -0.00289 -0.00561 D29 0.00075 0.00001 0.00000 0.00191 0.00196 0.00272 D30 -3.14028 -0.00004 -0.00001 0.00118 0.00119 -3.13909 D31 -3.14051 0.00005 0.00001 0.00061 0.00066 -3.13984 D32 0.00165 -0.00001 0.00000 -0.00012 -0.00011 0.00154 D33 0.00112 -0.00005 -0.00001 0.00341 0.00341 0.00454 D34 -3.13758 -0.00009 0.00000 0.00389 0.00386 -3.13372 D35 -3.14103 0.00001 0.00000 0.00415 0.00418 -3.13684 D36 0.00345 -0.00004 0.00001 0.00463 0.00463 0.00808 D37 -0.04336 0.00032 0.00003 -0.01500 -0.01483 -0.05818 D38 0.61626 0.00098 -0.00009 0.22894 0.22847 0.84473 D39 -3.04829 0.00085 -0.00017 0.03810 0.04084 -3.00745 D40 -2.23794 -0.00021 0.00007 -0.01046 -0.01067 -2.24861 D41 -1.57832 0.00045 -0.00005 0.23349 0.23263 -1.34570 D42 1.04031 0.00031 -0.00013 0.04265 0.04500 1.08531 D43 2.12040 -0.00018 0.00004 -0.02109 -0.02170 2.09870 D44 2.78002 0.00048 -0.00008 0.22285 0.22160 3.00161 D45 -0.88453 0.00034 -0.00016 0.03201 0.03397 -0.85056 D46 0.03711 -0.00046 -0.00003 0.01069 0.01029 0.04740 D47 -3.03086 0.00240 -0.00002 0.05578 0.05961 -2.97125 D48 0.83422 0.00108 -0.00004 0.19361 0.19295 1.02716 D49 2.21176 -0.00111 -0.00002 -0.01152 -0.01271 2.19905 D50 -0.85621 0.00175 -0.00001 0.03357 0.03661 -0.81960 D51 3.00887 0.00043 -0.00003 0.17139 0.16995 -3.10437 D52 -2.16522 -0.00063 0.00001 0.01395 0.01321 -2.15201 D53 1.04999 0.00223 0.00001 0.05904 0.06253 1.11252 D54 -1.36812 0.00091 -0.00001 0.19686 0.19587 -1.17225 Item Value Threshold Converged? Maximum Force 0.010486 0.000450 NO RMS Force 0.001602 0.000300 NO Maximum Displacement 0.146630 0.001800 NO RMS Displacement 0.021561 0.001200 NO Predicted change in Energy=-1.183402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088803 1.008059 -0.540594 2 6 0 0.320852 1.005555 -0.577547 3 6 0 1.028900 2.210990 -0.640331 4 6 0 0.317872 3.415737 -0.670541 5 6 0 -1.083999 3.417808 -0.642129 6 6 0 -1.796370 2.214742 -0.579780 7 6 0 -1.670929 -0.343618 -0.485979 8 6 0 0.906390 -0.345784 -0.526701 9 1 0 2.116773 2.208100 -0.668498 10 1 0 0.855166 4.362175 -0.717460 11 1 0 -1.620302 4.365673 -0.668741 12 1 0 -2.884607 2.213257 -0.564971 13 1 0 -2.378984 -0.465327 0.358288 14 1 0 1.603449 -0.448381 0.332832 15 16 0 -0.369912 -1.702614 -0.381427 16 8 0 0.738611 -2.636083 -0.132059 17 8 0 -1.489937 -2.639978 -0.558987 18 1 0 -2.300202 -0.552101 -1.372995 19 1 0 1.556077 -0.558874 -1.396585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410142 0.000000 3 C 2.437551 1.399409 0.000000 4 C 2.791511 2.411977 1.399246 0.000000 5 C 2.411893 2.792265 2.433261 1.402160 0.000000 6 C 1.399383 2.438190 2.825921 2.433237 1.399545 7 C 1.472713 2.407456 3.720070 4.257011 3.810144 8 C 2.411198 1.473620 2.562228 3.809997 4.259061 9 H 3.425226 2.163265 1.088241 2.166665 3.421846 10 H 3.880772 3.401759 2.159567 1.089326 2.158208 11 H 3.401836 3.881596 3.414929 2.158448 1.089393 12 H 2.162871 3.425445 3.914233 3.422422 2.167737 13 H 2.154860 3.213782 4.446750 4.836752 4.213854 14 H 3.183129 2.141909 2.889534 4.194148 4.808363 15 S 2.808893 2.801749 4.164133 5.172441 5.176544 16 O 4.097085 3.692493 4.882286 6.090279 6.342845 17 O 3.670070 4.070530 5.466539 6.320783 6.071941 18 H 2.143473 3.151024 4.387982 4.805360 4.215862 19 H 3.191142 2.155004 2.919244 4.225852 4.832516 6 7 8 9 10 6 C 0.000000 7 C 2.563151 0.000000 8 C 3.723442 2.577641 0.000000 9 H 3.914154 4.570696 2.829744 0.000000 10 H 3.414830 5.345954 4.712100 2.496816 0.000000 11 H 2.159958 4.713109 5.348100 4.315188 2.475949 12 H 1.088339 2.831408 4.574037 5.002454 4.315901 13 H 2.898652 1.108576 3.404582 5.330415 5.909461 14 H 4.414052 3.376830 1.111403 2.884971 4.980411 15 S 4.173704 1.884262 1.868433 4.643241 6.196402 16 O 5.491547 3.344628 2.330099 5.064899 7.023666 17 O 4.864426 2.304637 3.317643 6.043526 7.386120 18 H 2.922064 1.107361 3.322802 5.255919 5.876749 19 H 4.427077 3.359926 1.106434 2.915585 5.016893 11 12 13 14 15 11 H 0.000000 12 H 2.498426 0.000000 13 H 4.996895 2.877999 0.000000 14 H 5.879697 5.294622 3.982550 0.000000 15 S 6.202429 4.657406 2.472736 2.444876 0.000000 16 O 7.407907 6.068873 3.830407 2.397938 1.470501 17 O 7.007723 5.049656 2.522082 3.894545 1.471270 18 H 5.014253 2.939666 1.735246 4.261349 2.456198 19 H 5.905108 5.300563 4.309644 1.733590 2.459292 16 17 18 19 16 O 0.000000 17 O 2.269077 0.000000 18 H 3.888096 2.382933 0.000000 19 H 2.565554 3.782957 3.856357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815821 -0.706779 -0.021291 2 6 0 0.811065 0.701714 0.046714 3 6 0 2.016018 1.413199 0.061639 4 6 0 3.222799 0.706664 0.012891 5 6 0 3.227550 -0.694235 -0.046393 6 6 0 2.024998 -1.410041 -0.061103 7 6 0 -0.535117 -1.293155 -0.017612 8 6 0 -0.542816 1.282634 0.079802 9 1 0 2.011373 2.500178 0.113822 10 1 0 4.168790 1.246713 0.021829 11 1 0 4.177096 -1.227070 -0.081400 12 1 0 2.025978 -2.497694 -0.099727 13 1 0 -0.698960 -1.983141 -0.869678 14 1 0 -0.692564 1.997828 -0.757628 15 16 0 -1.901601 0.004207 -0.022016 16 8 0 -2.850194 1.114035 -0.197584 17 8 0 -2.824985 -1.123284 0.179877 18 1 0 -0.694773 -1.942463 0.865086 19 1 0 -0.711786 1.912325 0.973746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7031547 0.6373871 0.5205118 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 337.1659738644 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000044 -0.000073 0.001212 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.871013958522E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001819033 0.000389660 -0.000965009 2 6 -0.001915026 0.001005676 0.000169236 3 6 -0.001257796 -0.003247633 -0.000068884 4 6 -0.002649771 0.000014125 0.000019814 5 6 0.002430598 -0.000272760 0.000102321 6 6 0.001551792 -0.002966671 0.000333481 7 6 0.000521076 -0.002380326 0.011688563 8 6 0.001769617 -0.005288227 -0.003859635 9 1 -0.000506064 0.000220635 0.000114154 10 1 0.000173298 -0.000459845 -0.000042525 11 1 -0.000149229 -0.000496815 -0.000044287 12 1 0.000583213 0.000279516 0.000209527 13 1 0.001077678 0.000152583 -0.001869824 14 1 -0.000424965 -0.000835888 -0.001238592 15 16 -0.004706572 0.005655560 -0.009513015 16 8 -0.004871443 0.006734651 0.009688151 17 8 0.006685632 0.002394474 -0.005530100 18 1 0.000489438 -0.001198585 0.000368666 19 1 -0.000620508 0.000299869 0.000437956 ------------------------------------------------------------------- Cartesian Forces: Max 0.011688563 RMS 0.003333993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007251157 RMS 0.002037699 Search for a local minimum. Step number 29 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 29 DE= -2.31D-03 DEPred=-1.18D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 4.5733D+00 1.6062D+00 Trust test= 1.95D+00 RLast= 5.35D-01 DXMaxT set to 2.72D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04248 0.00006 0.00355 0.01647 0.01685 Eigenvalues --- 0.01968 0.02086 0.02128 0.02133 0.02188 Eigenvalues --- 0.02220 0.02240 0.04038 0.05256 0.06085 Eigenvalues --- 0.06607 0.07922 0.08456 0.10012 0.11511 Eigenvalues --- 0.11590 0.13819 0.15997 0.16000 0.16008 Eigenvalues --- 0.17000 0.22000 0.22544 0.23639 0.24388 Eigenvalues --- 0.24893 0.30116 0.33654 0.33658 0.33802 Eigenvalues --- 0.33886 0.35276 0.36742 0.37171 0.37214 Eigenvalues --- 0.37685 0.38243 0.41158 0.42225 0.44408 Eigenvalues --- 0.46676 0.47646 0.49557 0.53639 0.62301 Eigenvalues --- 1.14639 RFO step: Lambda=-4.33168950D-02 EMin=-4.24799057D-02 I= 1 Eig= -4.25D-02 Dot1= 3.57D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.57D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.97D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06552554 RMS(Int)= 0.00962752 Iteration 2 RMS(Cart)= 0.01000213 RMS(Int)= 0.00181968 Iteration 3 RMS(Cart)= 0.00025539 RMS(Int)= 0.00180161 Iteration 4 RMS(Cart)= 0.00000150 RMS(Int)= 0.00180161 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66478 -0.00347 0.00000 -0.09096 -0.08882 2.57596 R2 2.64445 -0.00372 0.00000 -0.01812 -0.01822 2.62623 R3 2.78302 -0.00271 0.00000 -0.06855 -0.06852 2.71450 R4 2.64450 -0.00373 0.00000 -0.02912 -0.02899 2.61551 R5 2.78474 -0.00252 0.00000 -0.08177 -0.08015 2.70458 R6 2.64419 -0.00064 0.00000 0.01745 0.01755 2.66175 R7 2.05648 -0.00051 0.00000 -0.00131 -0.00131 2.05516 R8 2.64970 -0.00288 0.00000 -0.02487 -0.02491 2.62479 R9 2.05853 -0.00031 0.00000 -0.00328 -0.00328 2.05525 R10 2.64476 -0.00092 0.00000 0.03343 0.03329 2.67805 R11 2.05865 -0.00036 0.00000 -0.00068 -0.00068 2.05798 R12 2.05666 -0.00058 0.00000 -0.00038 -0.00038 2.05629 R13 2.09491 -0.00213 0.00000 -0.06206 -0.06206 2.03284 R14 3.56074 -0.00637 0.00000 0.08788 0.08582 3.64656 R15 2.09261 -0.00035 0.00000 -0.01576 -0.01576 2.07685 R16 2.10025 -0.00115 0.00000 -0.01610 -0.01610 2.08414 R17 3.53083 -0.00523 0.00000 -0.12012 -0.12082 3.41000 R18 2.09086 -0.00077 0.00000 -0.01022 -0.01022 2.08064 R19 2.77884 -0.00630 0.00000 0.10969 0.10969 2.88854 R20 2.78030 -0.00595 0.00000 -0.02334 -0.02334 2.75696 A1 2.10163 0.00031 0.00000 -0.00303 -0.00307 2.09855 A2 1.97630 0.00023 0.00000 -0.00237 -0.00219 1.97411 A3 2.20509 -0.00054 0.00000 0.00520 0.00498 2.21006 A4 2.10068 0.00053 0.00000 0.02923 0.02866 2.12934 A5 1.98006 0.00014 0.00000 -0.00296 -0.00129 1.97877 A6 2.20237 -0.00067 0.00000 -0.02636 -0.02747 2.17490 A7 2.07775 -0.00013 0.00000 -0.00307 -0.00266 2.07509 A8 2.09979 0.00029 0.00000 0.00940 0.00919 2.10898 A9 2.10564 -0.00016 0.00000 -0.00633 -0.00654 2.09910 A10 2.10468 -0.00041 0.00000 -0.01522 -0.01498 2.08970 A11 2.09249 -0.00018 0.00000 -0.00793 -0.00805 2.08444 A12 2.08601 0.00059 0.00000 0.02315 0.02303 2.10904 A13 2.10427 -0.00032 0.00000 -0.00938 -0.00938 2.09489 A14 2.08631 0.00054 0.00000 0.01515 0.01514 2.10145 A15 2.09260 -0.00022 0.00000 -0.00577 -0.00578 2.08682 A16 2.07730 0.00002 0.00000 0.00142 0.00136 2.07867 A17 2.09905 0.00026 0.00000 0.00625 0.00627 2.10532 A18 2.10683 -0.00029 0.00000 -0.00766 -0.00763 2.09920 A19 1.96219 0.00125 0.00000 0.06134 0.06336 2.02555 A20 1.97262 -0.00063 0.00000 -0.00489 -0.00875 1.96387 A21 1.94734 -0.00001 0.00000 0.00336 0.00278 1.95012 A22 1.89607 0.00027 0.00000 -0.01384 -0.01381 1.88226 A23 1.79919 -0.00016 0.00000 -0.01325 -0.01455 1.78464 A24 1.87656 -0.00075 0.00000 -0.03752 -0.03601 1.84055 A25 1.93965 -0.00047 0.00000 -0.01761 -0.01680 1.92285 A26 1.97925 -0.00099 0.00000 0.06335 0.06147 2.04072 A27 1.96362 0.00155 0.00000 -0.00346 -0.00513 1.95849 A28 1.87681 0.00054 0.00000 -0.02365 -0.02385 1.85295 A29 1.79464 -0.00022 0.00000 -0.04260 -0.04293 1.75170 A30 1.89903 -0.00037 0.00000 0.01299 0.01305 1.91208 A31 1.51435 0.00131 0.00000 -0.05524 -0.05207 1.46228 A32 2.98489 -0.00725 0.00000 0.00060 -0.00045 2.98444 A33 1.49792 -0.00161 0.00000 -0.09563 -0.08689 1.41102 A34 1.53001 -0.00568 0.00000 0.06737 0.06416 1.59418 A35 2.90994 -0.00162 0.00000 -0.28886 -0.28701 2.62293 A36 1.76186 0.00711 0.00000 0.10994 0.10127 1.86313 D1 0.01122 0.00022 0.00000 0.00546 0.00538 0.01660 D2 3.14047 -0.00034 0.00000 -0.00157 -0.00145 3.13902 D3 3.13405 0.00019 0.00000 -0.00549 -0.00637 3.12768 D4 -0.01989 -0.00038 0.00000 -0.01252 -0.01320 -0.03309 D5 -0.01143 -0.00004 0.00000 -0.00559 -0.00571 -0.01714 D6 3.12685 0.00005 0.00000 -0.00182 -0.00204 3.12481 D7 -3.13161 -0.00001 0.00000 0.00700 0.00785 -3.12376 D8 0.00666 0.00008 0.00000 0.01077 0.01153 0.01819 D9 2.21153 0.00043 0.00000 0.05395 0.05482 2.26635 D10 0.05718 -0.00042 0.00000 0.02827 0.02941 0.08659 D11 -2.06017 0.00102 0.00000 0.07826 0.08001 -1.98016 D12 -0.95016 0.00040 0.00000 0.04212 0.04206 -0.90810 D13 -3.10450 -0.00045 0.00000 0.01644 0.01665 -3.08786 D14 1.06133 0.00099 0.00000 0.06643 0.06725 1.12858 D15 -0.00387 -0.00029 0.00000 -0.00334 -0.00309 -0.00696 D16 3.14126 -0.00028 0.00000 -0.00225 -0.00211 3.13915 D17 -3.13143 0.00035 0.00000 0.00440 0.00426 -3.12717 D18 0.01370 0.00036 0.00000 0.00549 0.00524 0.01894 D19 -2.14306 0.00138 0.00000 -0.01343 -0.01400 -2.15706 D20 -0.02632 0.00103 0.00000 -0.01199 -0.01397 -0.04029 D21 2.13834 0.00100 0.00000 0.05291 0.05187 2.19021 D22 0.98534 0.00078 0.00000 -0.02047 -0.02056 0.96477 D23 3.10208 0.00044 0.00000 -0.01903 -0.02053 3.08155 D24 -1.01646 0.00040 0.00000 0.04588 0.04531 -0.97114 D25 -0.00303 0.00018 0.00000 0.00150 0.00129 -0.00174 D26 3.13953 0.00010 0.00000 0.00347 0.00335 -3.14031 D27 3.13501 0.00017 0.00000 0.00045 0.00035 3.13536 D28 -0.00561 0.00010 0.00000 0.00242 0.00241 -0.00320 D29 0.00272 0.00000 0.00000 -0.00191 -0.00198 0.00074 D30 -3.13909 -0.00005 0.00000 0.00391 0.00409 -3.13500 D31 -3.13984 0.00007 0.00000 -0.00389 -0.00408 3.13926 D32 0.00154 0.00003 0.00000 0.00193 0.00199 0.00353 D33 0.00454 -0.00007 0.00000 0.00383 0.00406 0.00860 D34 -3.13372 -0.00016 0.00000 0.00002 0.00038 -3.13335 D35 -3.13684 -0.00002 0.00000 -0.00202 -0.00196 -3.13881 D36 0.00808 -0.00012 0.00000 -0.00583 -0.00565 0.00243 D37 -0.05818 0.00079 0.00000 -0.02696 -0.02825 -0.08643 D38 0.84473 0.00173 0.00000 0.07244 0.07248 0.91721 D39 -3.00745 0.00255 0.00000 0.22022 0.22480 -2.78264 D40 -2.24861 -0.00060 0.00000 -0.09275 -0.09408 -2.34269 D41 -1.34570 0.00034 0.00000 0.00665 0.00665 -1.33905 D42 1.08531 0.00116 0.00000 0.15442 0.15897 1.24428 D43 2.09870 -0.00018 0.00000 -0.05292 -0.05508 2.04362 D44 3.00161 0.00076 0.00000 0.04647 0.04565 3.04726 D45 -0.85056 0.00158 0.00000 0.19425 0.19797 -0.65259 D46 0.04740 -0.00099 0.00000 0.02169 0.02356 0.07096 D47 -2.97125 0.00480 0.00000 0.03057 0.03305 -2.93820 D48 1.02716 0.00206 0.00000 0.07790 0.07511 1.10228 D49 2.19905 -0.00185 0.00000 0.02404 0.02495 2.22400 D50 -0.81960 0.00394 0.00000 0.03291 0.03444 -0.78516 D51 -3.10437 0.00121 0.00000 0.08025 0.07650 -3.02787 D52 -2.15201 -0.00202 0.00000 -0.03053 -0.02983 -2.18185 D53 1.11252 0.00377 0.00000 -0.02165 -0.02035 1.09217 D54 -1.17225 0.00104 0.00000 0.02568 0.02171 -1.15054 Item Value Threshold Converged? Maximum Force 0.007251 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.459102 0.001800 NO RMS Displacement 0.072468 0.001200 NO Predicted change in Energy=-1.109322D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097478 0.999692 -0.510431 2 6 0 0.264134 0.992019 -0.574474 3 6 0 1.000963 2.160449 -0.661092 4 6 0 0.320614 3.393385 -0.692162 5 6 0 -1.067125 3.415918 -0.637914 6 6 0 -1.793256 2.202043 -0.550783 7 6 0 -1.666152 -0.317706 -0.443588 8 6 0 0.827868 -0.322256 -0.517645 9 1 0 2.087092 2.132308 -0.708914 10 1 0 0.890935 4.316855 -0.761344 11 1 0 -1.604559 4.362646 -0.667380 12 1 0 -2.880759 2.214626 -0.515791 13 1 0 -2.386181 -0.482422 0.338480 14 1 0 1.544158 -0.393022 0.317980 15 16 0 -0.322896 -1.696716 -0.310733 16 8 0 0.826202 -2.662022 -0.020535 17 8 0 -1.435281 -2.502796 -0.801933 18 1 0 -2.244057 -0.557825 -1.347038 19 1 0 1.495824 -0.525838 -1.368906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363139 0.000000 3 C 2.402813 1.384069 0.000000 4 C 2.788149 2.404911 1.408535 0.000000 5 C 2.419778 2.766146 2.419447 1.388981 0.000000 6 C 1.389742 2.386959 2.796704 2.430582 1.417163 7 C 1.436453 2.336347 3.647199 4.216779 3.786364 8 C 2.335500 1.431204 2.492863 3.754165 4.192781 9 H 3.385809 2.154416 1.087545 2.170493 3.406138 10 H 3.875605 3.388559 2.161537 1.087589 2.158917 11 H 3.404588 3.855096 3.411517 2.155544 1.089034 12 H 2.157819 3.374695 3.884818 3.416046 2.178827 13 H 2.139642 3.167275 4.410970 4.838475 4.229694 14 H 3.099058 2.086450 2.788164 4.105402 4.715990 15 S 2.812556 2.764680 4.093052 5.144775 5.176867 16 O 4.165177 3.738287 4.867965 6.113482 6.395874 17 O 3.530794 3.892748 5.263172 6.153062 5.932422 18 H 2.107229 3.047933 4.288320 4.755887 4.204600 19 H 3.128808 2.109994 2.821707 4.147217 4.758204 6 7 8 9 10 6 C 0.000000 7 C 2.525229 0.000000 8 C 3.639159 2.495124 0.000000 9 H 3.884194 4.489967 2.765341 0.000000 10 H 3.423689 5.302719 4.645936 2.491142 0.000000 11 H 2.171959 4.686104 5.280855 4.313284 2.497682 12 H 1.088139 2.809482 4.493294 4.972285 4.324968 13 H 2.889412 1.075735 3.329973 5.286210 5.914572 14 H 4.315952 3.300265 1.102882 2.779673 4.875919 15 S 4.173715 1.929677 1.804497 4.541806 6.151379 16 O 5.549942 3.447697 2.391992 5.004929 7.018384 17 O 4.725117 2.226282 3.155538 5.822366 7.205593 18 H 2.907596 1.099024 3.190629 5.138372 5.825266 19 H 4.350713 3.301155 1.101025 2.801950 4.917998 11 12 13 14 15 11 H 0.000000 12 H 2.503129 0.000000 13 H 5.009727 2.872012 0.000000 14 H 5.788068 5.203354 3.931409 0.000000 15 S 6.203686 4.677960 2.480551 2.362369 0.000000 16 O 7.461432 6.145611 3.898584 2.403834 1.528547 17 O 6.868846 4.942202 2.507323 3.818692 1.458919 18 H 5.008186 2.963587 1.693180 4.141258 2.462085 19 H 5.831105 5.233778 4.241111 1.692797 2.407992 16 17 18 19 16 O 0.000000 17 O 2.397966 0.000000 18 H 3.951424 2.175815 0.000000 19 H 2.613385 3.580670 3.740082 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815050 -0.707797 -0.060728 2 6 0 0.777826 0.649291 0.062055 3 6 0 1.931016 1.412591 0.118398 4 6 0 3.179968 0.764459 0.055044 5 6 0 3.233188 -0.618737 -0.059873 6 6 0 2.034345 -1.372535 -0.113868 7 6 0 -0.489859 -1.307917 -0.082250 8 6 0 -0.550884 1.179866 0.098997 9 1 0 1.879165 2.494663 0.214247 10 1 0 4.091723 1.355687 0.099780 11 1 0 4.192880 -1.131648 -0.103569 12 1 0 2.071389 -2.456926 -0.196153 13 1 0 -0.678980 -1.998906 -0.884729 14 1 0 -0.683934 1.928167 -0.700186 15 16 0 -1.906190 0.002677 -0.084257 16 8 0 -2.913314 1.136860 -0.273435 17 8 0 -2.657413 -1.150153 0.400606 18 1 0 -0.666851 -1.929064 0.806966 19 1 0 -0.724425 1.806204 0.987726 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7125130 0.6484285 0.5317954 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 339.0782207921 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.002193 -0.000900 -0.008323 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217444588620E-01 A.U. after 18 cycles NFock= 17 Conv=0.66D-08 -V/T= 1.0006 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 -0.038408113 0.020584908 0.001653741 2 6 0.030323246 0.019767459 -0.002939464 3 6 0.006640488 0.020049157 -0.001557589 4 6 0.008933388 -0.005569730 -0.000155456 5 6 -0.013693987 -0.010387330 0.000640410 6 6 -0.001597157 0.020393107 0.000116382 7 6 -0.009379162 -0.023826190 0.021623859 8 6 0.034906567 -0.043397827 -0.000781892 9 1 0.000051659 0.000719486 0.000001062 10 1 -0.000246029 0.000422823 0.000020355 11 1 -0.000147068 -0.000886254 0.000137084 12 1 0.000770815 0.000762834 0.000038381 13 1 -0.009295626 0.001171641 0.010069492 14 1 0.008379386 -0.000896423 0.006741397 15 16 0.008482026 -0.005580334 -0.030401820 16 8 -0.049631548 0.032883842 0.008544834 17 8 0.022777784 -0.021869320 -0.000468616 18 1 -0.002530569 -0.002488757 -0.006206890 19 1 0.003663900 -0.001853092 -0.007075271 ------------------------------------------------------------------- Cartesian Forces: Max 0.049631548 RMS 0.016107441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056455411 RMS 0.010314918 Search for a local minimum. Step number 30 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 30 29 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89628. Iteration 1 RMS(Cart)= 0.06163868 RMS(Int)= 0.00812230 Iteration 2 RMS(Cart)= 0.00785504 RMS(Int)= 0.00047923 Iteration 3 RMS(Cart)= 0.00029311 RMS(Int)= 0.00016328 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00016328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57596 0.04603 0.07961 0.00000 0.07940 2.65536 R2 2.62623 0.00945 0.01633 0.00000 0.01634 2.64257 R3 2.71450 0.02687 0.06142 0.00000 0.06141 2.77591 R4 2.61551 0.01549 0.02598 0.00000 0.02597 2.64148 R5 2.70458 0.04029 0.07184 0.00000 0.07169 2.77627 R6 2.66175 -0.00249 -0.01573 0.00000 -0.01574 2.64600 R7 2.05516 0.00003 0.00118 0.00000 0.00118 2.05634 R8 2.62479 0.01200 0.02232 0.00000 0.02233 2.64712 R9 2.05525 0.00023 0.00294 0.00000 0.00294 2.05819 R10 2.67805 -0.01105 -0.02984 0.00000 -0.02983 2.64822 R11 2.05798 -0.00070 0.00061 0.00000 0.00061 2.05858 R12 2.05629 -0.00076 0.00034 0.00000 0.00034 2.05662 R13 2.03284 0.01336 0.05562 0.00000 0.05562 2.08847 R14 3.64656 0.01140 -0.07692 0.00000 -0.07672 3.56984 R15 2.07685 0.00698 0.01412 0.00000 0.01412 2.09097 R16 2.08414 0.01061 0.01443 0.00000 0.01443 2.09858 R17 3.41000 0.01654 0.10829 0.00000 0.10838 3.51838 R18 2.08064 0.00804 0.00916 0.00000 0.00916 2.08980 R19 2.88854 -0.05646 -0.09831 0.00000 -0.09831 2.79022 R20 2.75696 -0.00513 0.02092 0.00000 0.02092 2.77788 A1 2.09855 -0.00184 0.00276 0.00000 0.00276 2.10132 A2 1.97411 -0.00478 0.00196 0.00000 0.00194 1.97605 A3 2.21006 0.00665 -0.00446 0.00000 -0.00443 2.20563 A4 2.12934 -0.00785 -0.02569 0.00000 -0.02564 2.10371 A5 1.97877 -0.00475 0.00116 0.00000 0.00099 1.97976 A6 2.17490 0.01256 0.02462 0.00000 0.02473 2.19963 A7 2.07509 -0.00308 0.00238 0.00000 0.00234 2.07743 A8 2.10898 0.00228 -0.00824 0.00000 -0.00822 2.10076 A9 2.09910 0.00080 0.00586 0.00000 0.00588 2.10498 A10 2.08970 0.00684 0.01343 0.00000 0.01341 2.10310 A11 2.08444 -0.00298 0.00722 0.00000 0.00723 2.09167 A12 2.10904 -0.00386 -0.02064 0.00000 -0.02063 2.08841 A13 2.09489 0.00701 0.00841 0.00000 0.00841 2.10330 A14 2.10145 -0.00291 -0.01357 0.00000 -0.01357 2.08788 A15 2.08682 -0.00409 0.00518 0.00000 0.00518 2.09200 A16 2.07867 -0.00108 -0.00122 0.00000 -0.00122 2.07745 A17 2.10532 0.00133 -0.00562 0.00000 -0.00562 2.09970 A18 2.09920 -0.00025 0.00684 0.00000 0.00684 2.10604 A19 2.02555 -0.00305 -0.05679 0.00000 -0.05701 1.96854 A20 1.96387 0.00332 0.00784 0.00000 0.00822 1.97209 A21 1.95012 -0.00043 -0.00249 0.00000 -0.00243 1.94769 A22 1.88226 0.00260 0.01237 0.00000 0.01236 1.89462 A23 1.78464 0.00098 0.01304 0.00000 0.01316 1.79781 A24 1.84055 -0.00376 0.03228 0.00000 0.03213 1.87269 A25 1.92285 -0.00197 0.01506 0.00000 0.01501 1.93786 A26 2.04072 -0.00476 -0.05510 0.00000 -0.05490 1.98582 A27 1.95849 0.00520 0.00460 0.00000 0.00472 1.96321 A28 1.85295 0.00507 0.02138 0.00000 0.02138 1.87433 A29 1.75170 -0.00081 0.03848 0.00000 0.03851 1.79022 A30 1.91208 -0.00213 -0.01170 0.00000 -0.01170 1.90038 A31 1.46228 0.01157 0.04666 0.00000 0.04634 1.50862 A32 2.98444 -0.01197 0.00041 0.00000 0.00050 2.98494 A33 1.41102 0.00742 0.07788 0.00000 0.07708 1.48810 A34 1.59418 -0.01811 -0.05751 0.00000 -0.05718 1.53699 A35 2.62293 0.01820 0.25724 0.00000 0.25709 2.88002 A36 1.86313 0.00186 -0.09077 0.00000 -0.08998 1.77315 D1 0.01660 0.00030 -0.00482 0.00000 -0.00482 0.01178 D2 3.13902 -0.00164 0.00130 0.00000 0.00130 3.14031 D3 3.12768 0.00143 0.00571 0.00000 0.00579 3.13347 D4 -0.03309 -0.00050 0.01183 0.00000 0.01190 -0.02119 D5 -0.01714 0.00042 0.00512 0.00000 0.00514 -0.01201 D6 3.12481 0.00035 0.00183 0.00000 0.00185 3.12666 D7 -3.12376 -0.00064 -0.00704 0.00000 -0.00711 -3.13088 D8 0.01819 -0.00070 -0.01033 0.00000 -0.01040 0.00779 D9 2.26635 0.00021 -0.04914 0.00000 -0.04922 2.21713 D10 0.08659 -0.00378 -0.02636 0.00000 -0.02645 0.06014 D11 -1.98016 -0.00094 -0.07171 0.00000 -0.07188 -2.05204 D12 -0.90810 0.00123 -0.03770 0.00000 -0.03769 -0.94579 D13 -3.08786 -0.00276 -0.01492 0.00000 -0.01493 -3.10279 D14 1.12858 0.00008 -0.06027 0.00000 -0.06036 1.06822 D15 -0.00696 -0.00084 0.00277 0.00000 0.00275 -0.00421 D16 3.13915 -0.00080 0.00189 0.00000 0.00188 3.14103 D17 -3.12717 0.00156 -0.00382 0.00000 -0.00382 -3.13098 D18 0.01894 0.00159 -0.00470 0.00000 -0.00469 0.01426 D19 -2.15706 0.00384 0.01255 0.00000 0.01258 -2.14448 D20 -0.04029 0.00553 0.01252 0.00000 0.01269 -0.02760 D21 2.19021 0.00310 -0.04649 0.00000 -0.04642 2.14379 D22 0.96477 0.00157 0.01843 0.00000 0.01842 0.98320 D23 3.08155 0.00326 0.01840 0.00000 0.01853 3.10008 D24 -0.97114 0.00084 -0.04061 0.00000 -0.04058 -1.01172 D25 -0.00174 0.00066 -0.00116 0.00000 -0.00114 -0.00288 D26 -3.14031 0.00026 -0.00300 0.00000 -0.00299 3.13989 D27 3.13536 0.00062 -0.00032 0.00000 -0.00031 3.13505 D28 -0.00320 0.00023 -0.00216 0.00000 -0.00216 -0.00536 D29 0.00074 0.00011 0.00177 0.00000 0.00178 0.00252 D30 -3.13500 -0.00035 -0.00367 0.00000 -0.00369 -3.13868 D31 3.13926 0.00051 0.00366 0.00000 0.00367 -3.14025 D32 0.00353 0.00004 -0.00179 0.00000 -0.00179 0.00174 D33 0.00860 -0.00057 -0.00364 0.00000 -0.00366 0.00494 D34 -3.13335 -0.00050 -0.00034 0.00000 -0.00037 -3.13372 D35 -3.13881 -0.00011 0.00176 0.00000 0.00175 -3.13705 D36 0.00243 -0.00004 0.00506 0.00000 0.00505 0.00748 D37 -0.08643 0.00465 0.02532 0.00000 0.02542 -0.06101 D38 0.91721 0.00378 -0.06497 0.00000 -0.06498 0.85223 D39 -2.78264 -0.00534 -0.20148 0.00000 -0.20196 -2.98461 D40 -2.34269 0.00409 0.08432 0.00000 0.08445 -2.25824 D41 -1.33905 0.00322 -0.00596 0.00000 -0.00595 -1.34500 D42 1.24428 -0.00590 -0.14248 0.00000 -0.14293 1.10135 D43 2.04362 0.00358 0.04937 0.00000 0.04957 2.09319 D44 3.04726 0.00271 -0.04092 0.00000 -0.04083 3.00643 D45 -0.65259 -0.00641 -0.17744 0.00000 -0.17781 -0.83040 D46 0.07096 -0.00576 -0.02112 0.00000 -0.02127 0.04969 D47 -2.93820 0.00418 -0.02962 0.00000 -0.02984 -2.96804 D48 1.10228 0.01455 -0.06732 0.00000 -0.06723 1.03504 D49 2.22400 -0.00754 -0.02236 0.00000 -0.02240 2.20161 D50 -0.78516 0.00240 -0.03086 0.00000 -0.03096 -0.81612 D51 -3.02787 0.01277 -0.06856 0.00000 -0.06836 -3.09622 D52 -2.18185 -0.00699 0.02674 0.00000 0.02672 -2.15513 D53 1.09217 0.00295 0.01824 0.00000 0.01816 1.11033 D54 -1.15054 0.01332 -0.01946 0.00000 -0.01924 -1.16977 Item Value Threshold Converged? Maximum Force 0.056455 0.000450 NO RMS Force 0.010315 0.000300 NO Maximum Displacement 0.411071 0.001800 NO RMS Displacement 0.065122 0.001200 NO Predicted change in Energy=-1.280413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089378 1.007245 -0.537502 2 6 0 0.315210 1.004435 -0.577281 3 6 0 1.026201 2.206147 -0.642539 4 6 0 0.318127 3.413740 -0.672885 5 6 0 -1.082319 3.417696 -0.641836 6 6 0 -1.795925 2.213365 -0.576902 7 6 0 -1.669849 -0.340983 -0.481438 8 6 0 0.898431 -0.342991 -0.525681 9 1 0 2.113939 2.200787 -0.672697 10 1 0 0.858757 4.357952 -0.722103 11 1 0 -1.618899 4.365350 -0.668834 12 1 0 -2.884113 2.213141 -0.560022 13 1 0 -2.379379 -0.467066 0.356459 14 1 0 1.597437 -0.442143 0.331531 15 16 0 -0.364654 -1.702422 -0.373900 16 8 0 0.747899 -2.639483 -0.120409 17 8 0 -1.487717 -2.627238 -0.584404 18 1 0 -2.293891 -0.552956 -1.370242 19 1 0 1.550166 -0.555239 -1.393522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405154 0.000000 3 C 2.433942 1.397812 0.000000 4 C 2.791168 2.411203 1.400205 0.000000 5 C 2.412719 2.789459 2.431812 1.400795 0.000000 6 C 1.398387 2.432776 2.822899 2.432967 1.401379 7 C 1.468947 2.399957 3.712480 4.252839 3.807701 8 C 2.403053 1.469138 2.555012 3.804136 4.252015 9 H 3.421120 2.162357 1.088169 2.167071 3.420217 10 H 3.880277 3.400366 2.159776 1.089146 2.158310 11 H 3.402134 3.878777 3.414587 2.158158 1.089355 12 H 2.162352 3.420078 3.911191 3.421770 2.168895 13 H 2.153337 3.209049 4.443201 4.837018 4.215487 14 H 3.174101 2.136033 2.878987 4.184893 4.798635 15 S 2.809676 2.798330 4.157349 5.170173 5.177107 16 O 4.104652 3.697849 4.881618 6.093557 6.349094 17 O 3.656548 4.054584 5.448374 6.305737 6.058785 18 H 2.139751 3.140328 4.377809 4.800377 4.214803 19 H 3.184544 2.150338 2.909255 4.217824 4.824855 6 7 8 9 10 6 C 0.000000 7 C 2.559238 0.000000 8 C 3.714449 2.568662 0.000000 9 H 3.911058 4.562261 2.823098 0.000000 10 H 3.415798 5.341512 4.705212 2.496254 0.000000 11 H 2.161210 4.710338 5.340966 4.315024 2.478240 12 H 1.088318 2.829162 4.565373 4.999337 4.316892 13 H 2.897635 1.105170 3.396705 5.326022 5.910128 14 H 4.403621 3.368428 1.110519 2.874079 4.969578 15 S 4.174102 1.889077 1.861847 4.633330 6.192423 16 O 5.498141 3.355436 2.336831 5.059575 7.024131 17 O 4.850411 2.295809 3.303776 6.024081 7.370060 18 H 2.920597 1.106496 3.308820 5.243914 5.871651 19 H 4.419091 3.353550 1.105873 2.903982 5.006825 11 12 13 14 15 11 H 0.000000 12 H 2.498922 0.000000 13 H 4.998180 2.877187 0.000000 14 H 5.870055 5.284855 3.976972 0.000000 15 S 6.203061 4.659822 2.473589 2.436337 0.000000 16 O 7.414188 6.077230 3.837533 2.398805 1.476521 17 O 6.994329 5.037836 2.519252 3.889955 1.469989 18 H 5.013714 2.942127 1.730948 4.248617 2.456811 19 H 5.897487 5.293532 4.302503 1.729402 2.454016 16 17 18 19 16 O 0.000000 17 O 2.283291 0.000000 18 H 3.894632 2.360107 0.000000 19 H 2.570704 3.765180 3.844128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815733 -0.706744 -0.025292 2 6 0 0.808157 0.696451 0.048489 3 6 0 2.008147 1.413064 0.067664 4 6 0 3.219110 0.711910 0.017403 5 6 0 3.228271 -0.687345 -0.047624 6 6 0 2.025694 -1.406595 -0.066399 7 6 0 -0.530721 -1.293996 -0.024437 8 6 0 -0.542952 1.272436 0.081863 9 1 0 1.999066 2.499719 0.124322 10 1 0 4.161948 1.257012 0.029981 11 1 0 4.178643 -1.218575 -0.083425 12 1 0 2.029902 -2.494051 -0.109519 13 1 0 -0.697299 -1.984094 -0.871442 14 1 0 -0.690540 1.991073 -0.751822 15 16 0 -1.902299 0.004991 -0.028735 16 8 0 -2.856841 1.117489 -0.205693 17 8 0 -2.809241 -1.128443 0.202890 18 1 0 -0.692526 -1.940360 0.858947 19 1 0 -0.712372 1.901960 0.975145 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7041832 0.6384123 0.5214776 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 337.3417012219 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000238 -0.000062 -0.000756 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.001928 0.000840 0.007569 Ang= 0.90 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) = 0.852867493165E-02 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 1.0002 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 -0.001970464 0.002245609 -0.000781806 2 6 0.001081366 0.002662213 -0.000027605 3 6 -0.000540422 -0.000908474 -0.000183943 4 6 -0.001464500 -0.000557603 0.000017365 5 6 0.000763007 -0.001406022 0.000126126 6 6 0.001295718 -0.000521232 0.000318782 7 6 -0.000116134 -0.004510589 0.012541185 8 6 0.004891441 -0.009242141 -0.003543713 9 1 -0.000453488 0.000268612 0.000104807 10 1 0.000124007 -0.000372561 -0.000035686 11 1 -0.000147736 -0.000539069 -0.000025847 12 1 0.000605182 0.000328241 0.000192114 13 1 0.000097100 0.000315830 -0.000667120 14 1 0.000427980 -0.000883824 -0.000433165 15 16 -0.003320699 0.004559184 -0.012062819 16 8 -0.010441189 0.009792310 0.009801636 17 8 0.009188162 0.000034088 -0.004790457 18 1 0.000188187 -0.001353628 -0.000240469 19 1 -0.000207517 0.000089057 -0.000309383 ------------------------------------------------------------------- Cartesian Forces: Max 0.012541185 RMS 0.004009404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012399242 RMS 0.002143833 Search for a local minimum. Step number 31 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 28 30 29 31 ITU= 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.13478 0.00221 0.00451 0.01656 0.01678 Eigenvalues --- 0.01953 0.02085 0.02128 0.02133 0.02188 Eigenvalues --- 0.02219 0.02240 0.04070 0.05053 0.06143 Eigenvalues --- 0.06947 0.07243 0.07971 0.10319 0.10419 Eigenvalues --- 0.11807 0.12883 0.14833 0.15998 0.16002 Eigenvalues --- 0.16029 0.18574 0.22001 0.22649 0.24377 Eigenvalues --- 0.24799 0.29822 0.33655 0.33656 0.33805 Eigenvalues --- 0.33883 0.35258 0.36807 0.37145 0.37226 Eigenvalues --- 0.37709 0.38513 0.40277 0.41879 0.44276 Eigenvalues --- 0.46487 0.46996 0.47773 0.56125 0.62648 Eigenvalues --- 1.16200 RFO step: Lambda=-1.35427241D-01 EMin=-1.34775907D-01 I= 1 Eig= -1.35D-01 Dot1= -5.62D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.62D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.35D-03. Quartic linear search produced a step of -0.01270. Iteration 1 RMS(Cart)= 0.07078285 RMS(Int)= 0.01531318 Iteration 2 RMS(Cart)= 0.01624849 RMS(Int)= 0.00154246 Iteration 3 RMS(Cart)= 0.00012389 RMS(Int)= 0.00152027 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00152027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65536 0.00100 0.00012 -0.08178 -0.07987 2.57549 R2 2.64257 -0.00240 0.00002 -0.07014 -0.06999 2.57258 R3 2.77591 -0.00002 0.00009 -0.06698 -0.06562 2.71029 R4 2.64148 -0.00183 0.00004 -0.07642 -0.07634 2.56515 R5 2.77627 0.00147 0.00011 -0.02470 -0.02443 2.75184 R6 2.64600 -0.00085 -0.00002 -0.01997 -0.02012 2.62588 R7 2.05634 -0.00046 0.00000 -0.01474 -0.01474 2.04160 R8 2.64712 -0.00142 0.00003 -0.04989 -0.05002 2.59710 R9 2.05819 -0.00026 0.00000 -0.00546 -0.00546 2.05273 R10 2.64822 -0.00207 -0.00004 -0.02762 -0.02771 2.62051 R11 2.05858 -0.00040 0.00000 -0.00406 -0.00406 2.05452 R12 2.05662 -0.00060 0.00000 -0.01135 -0.01135 2.04527 R13 2.08847 -0.00060 0.00008 -0.02591 -0.02583 2.06264 R14 3.56984 -0.00479 -0.00012 0.31643 0.31558 3.88542 R15 2.09097 0.00035 0.00002 0.02734 0.02736 2.11834 R16 2.09858 0.00001 0.00002 0.02488 0.02490 2.12347 R17 3.51838 -0.00323 0.00016 -0.06914 -0.07051 3.44787 R18 2.08980 0.00010 0.00001 0.04274 0.04275 2.13255 R19 2.79022 -0.01240 -0.00014 -0.16845 -0.16859 2.62163 R20 2.77788 -0.00636 0.00003 -0.08412 -0.08409 2.69379 A1 2.10132 0.00014 0.00000 0.00291 0.00235 2.10367 A2 1.97605 -0.00039 0.00000 0.05892 0.06086 2.03691 A3 2.20563 0.00025 -0.00001 -0.06160 -0.06304 2.14259 A4 2.10371 -0.00027 -0.00004 -0.00321 -0.00342 2.10029 A5 1.97976 -0.00037 0.00000 0.08231 0.08307 2.06283 A6 2.19963 0.00062 0.00003 -0.07933 -0.08002 2.11961 A7 2.07743 -0.00043 0.00000 0.01919 0.01942 2.09686 A8 2.10076 0.00048 -0.00001 -0.01869 -0.01881 2.08195 A9 2.10498 -0.00005 0.00001 -0.00050 -0.00061 2.10438 A10 2.10310 0.00028 0.00002 -0.01728 -0.01725 2.08586 A11 2.09167 -0.00044 0.00001 0.00662 0.00663 2.09830 A12 2.08841 0.00016 -0.00003 0.01066 0.01062 2.09903 A13 2.10330 0.00037 0.00001 -0.01899 -0.01889 2.08441 A14 2.08788 0.00022 -0.00002 0.01099 0.01093 2.09881 A15 2.09200 -0.00059 0.00001 0.00800 0.00796 2.09997 A16 2.07745 -0.00010 0.00000 0.01741 0.01779 2.09524 A17 2.09970 0.00038 -0.00001 -0.01632 -0.01652 2.08317 A18 2.10604 -0.00028 0.00001 -0.00108 -0.00127 2.10477 A19 1.96854 0.00067 -0.00008 0.06315 0.06407 2.03262 A20 1.97209 -0.00004 0.00001 -0.12515 -0.12394 1.84815 A21 1.94769 0.00000 0.00000 0.06711 0.06236 2.01005 A22 1.89462 0.00049 0.00002 0.07296 0.07454 1.96916 A23 1.79781 -0.00003 0.00002 -0.04384 -0.04485 1.75296 A24 1.87269 -0.00117 0.00005 -0.02890 -0.02697 1.84572 A25 1.93786 -0.00058 0.00002 0.00114 0.00166 1.93952 A26 1.98582 -0.00110 -0.00008 -0.03940 -0.04135 1.94447 A27 1.96321 0.00172 0.00001 0.06267 0.06402 2.02723 A28 1.87433 0.00087 0.00003 0.06807 0.07057 1.94490 A29 1.79022 -0.00025 0.00006 -0.08418 -0.08366 1.70656 A30 1.90038 -0.00060 -0.00002 -0.01142 -0.01159 1.88878 A31 1.50862 0.00199 0.00007 0.02734 0.02351 1.53213 A32 2.98494 -0.00765 0.00000 -0.10191 -0.10196 2.88298 A33 1.48810 -0.00068 0.00012 0.04150 0.03763 1.52573 A34 1.53699 -0.00658 -0.00009 -0.08602 -0.08005 1.45694 A35 2.88002 0.00061 0.00038 0.05491 0.05142 2.93144 A36 1.77315 0.00642 -0.00014 0.03102 0.03094 1.80410 D1 0.01178 0.00020 -0.00001 0.00040 0.00143 0.01321 D2 3.14031 -0.00046 0.00000 -0.01783 -0.01757 3.12275 D3 3.13347 0.00029 0.00001 0.01110 0.01340 -3.13632 D4 -0.02119 -0.00037 0.00002 -0.00714 -0.00560 -0.02679 D5 -0.01201 0.00002 0.00001 0.00394 0.00321 -0.00880 D6 3.12666 0.00009 0.00000 0.00553 0.00536 3.13202 D7 -3.13088 -0.00008 -0.00001 -0.00987 -0.01108 3.14123 D8 0.00779 -0.00001 -0.00001 -0.00828 -0.00893 -0.00114 D9 2.21713 0.00038 -0.00007 0.00958 0.00840 2.22553 D10 0.06014 -0.00078 -0.00004 -0.03965 -0.03920 0.02093 D11 -2.05204 0.00077 -0.00010 0.03850 0.04030 -2.01174 D12 -0.94579 0.00048 -0.00006 0.02204 0.02160 -0.92419 D13 -3.10279 -0.00068 -0.00002 -0.02719 -0.02601 -3.12879 D14 1.06822 0.00087 -0.00009 0.05096 0.05350 1.12172 D15 -0.00421 -0.00032 0.00000 -0.00538 -0.00599 -0.01020 D16 3.14103 -0.00031 0.00000 -0.00624 -0.00627 3.13476 D17 -3.13098 0.00045 -0.00001 0.01393 0.01231 -3.11868 D18 0.01426 0.00045 -0.00001 0.01307 0.01203 0.02629 D19 -2.14448 0.00151 0.00002 -0.01895 -0.01785 -2.16234 D20 -0.02760 0.00142 0.00002 0.04263 0.04538 0.01778 D21 2.14379 0.00114 -0.00007 0.04672 0.04723 2.19102 D22 0.98320 0.00079 0.00003 -0.03759 -0.03637 0.94683 D23 3.10008 0.00071 0.00003 0.02399 0.02686 3.12694 D24 -1.01172 0.00042 -0.00006 0.02807 0.02871 -0.98301 D25 -0.00288 0.00022 0.00000 0.00592 0.00578 0.00290 D26 3.13989 0.00011 0.00000 0.00203 0.00226 -3.14104 D27 3.13505 0.00021 0.00000 0.00674 0.00603 3.14108 D28 -0.00536 0.00011 0.00000 0.00285 0.00251 -0.00285 D29 0.00252 0.00000 0.00000 -0.00151 -0.00109 0.00142 D30 -3.13868 -0.00008 -0.00001 -0.00196 -0.00177 -3.14046 D31 -3.14025 0.00011 0.00001 0.00237 0.00243 -3.13782 D32 0.00174 0.00003 0.00000 0.00192 0.00175 0.00349 D33 0.00494 -0.00012 -0.00001 -0.00352 -0.00344 0.00149 D34 -3.13372 -0.00019 0.00000 -0.00509 -0.00560 -3.13932 D35 -3.13705 -0.00004 0.00000 -0.00307 -0.00276 -3.13981 D36 0.00748 -0.00011 0.00001 -0.00464 -0.00492 0.00256 D37 -0.06101 0.00120 0.00004 0.05183 0.05221 -0.00880 D38 0.85223 0.00191 -0.00010 0.08056 0.07769 0.92992 D39 -2.98461 0.00135 -0.00029 0.03145 0.02702 -2.95759 D40 -2.25824 -0.00002 0.00012 0.00383 0.00676 -2.25148 D41 -1.34500 0.00068 -0.00001 0.03256 0.03224 -1.31276 D42 1.10135 0.00012 -0.00020 -0.01655 -0.01843 1.08292 D43 2.09319 0.00035 0.00007 0.03451 0.03890 2.13209 D44 3.00643 0.00105 -0.00006 0.06324 0.06438 3.07081 D45 -0.83040 0.00049 -0.00026 0.01413 0.01371 -0.81670 D46 0.04969 -0.00145 -0.00003 -0.05301 -0.05354 -0.00385 D47 -2.96804 0.00467 -0.00004 0.03045 0.03179 -2.93625 D48 1.03504 0.00289 -0.00010 0.12283 0.12313 1.15817 D49 2.20161 -0.00228 -0.00003 -0.02782 -0.02835 2.17326 D50 -0.81612 0.00384 -0.00004 0.05563 0.05698 -0.75914 D51 -3.09622 0.00206 -0.00010 0.14801 0.14832 -2.94790 D52 -2.15513 -0.00243 0.00004 -0.09740 -0.09782 -2.25294 D53 1.11033 0.00370 0.00003 -0.01395 -0.01249 1.09785 D54 -1.16977 0.00191 -0.00003 0.07843 0.07886 -1.09092 Item Value Threshold Converged? Maximum Force 0.012399 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.357818 0.001800 NO RMS Displacement 0.082302 0.001200 NO Predicted change in Energy=-2.944361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106971 1.006530 -0.536801 2 6 0 0.254681 0.970988 -0.582710 3 6 0 0.968931 2.123642 -0.644490 4 6 0 0.314666 3.349188 -0.673601 5 6 0 -1.058688 3.384482 -0.635916 6 6 0 -1.769179 2.195563 -0.567696 7 6 0 -1.782701 -0.256554 -0.466034 8 6 0 0.911396 -0.327334 -0.522431 9 1 0 2.047846 2.075896 -0.673789 10 1 0 0.884892 4.272390 -0.723558 11 1 0 -1.582998 4.336624 -0.659146 12 1 0 -2.851101 2.201248 -0.539240 13 1 0 -2.509440 -0.374864 0.339714 14 1 0 1.646038 -0.370576 0.326757 15 16 0 -0.303975 -1.684461 -0.422393 16 8 0 0.812545 -2.450134 -0.119495 17 8 0 -1.326847 -2.657328 -0.620619 18 1 0 -2.420734 -0.506226 -1.353258 19 1 0 1.631682 -0.559737 -1.359500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362889 0.000000 3 C 2.359852 1.357416 0.000000 4 C 2.743685 2.380691 1.389558 0.000000 5 C 2.380506 2.748221 2.387682 1.374324 0.000000 6 C 1.361350 2.365549 2.740131 2.384214 1.386716 7 C 1.434225 2.381470 3.642616 4.176530 3.716207 8 C 2.419340 1.456211 2.454688 3.727701 4.203771 9 H 3.333943 2.108211 1.080368 2.150623 3.371109 10 H 3.829913 3.363964 2.151844 1.086258 2.138589 11 H 3.366169 3.835415 3.377846 2.139245 1.087205 12 H 2.114083 3.340855 3.822270 3.370149 2.149916 13 H 2.154867 3.209759 4.394344 4.782358 4.145989 14 H 3.197063 2.136071 2.760963 4.075525 4.726811 15 S 2.810574 2.718310 4.021351 5.077740 5.129266 16 O 3.975828 3.497121 4.606463 5.846969 6.149060 17 O 3.671406 3.958200 5.303662 6.227006 6.047777 18 H 2.163563 3.151786 4.348377 4.775831 4.184179 19 H 3.260406 2.200603 2.854996 4.181469 4.828926 6 7 8 9 10 6 C 0.000000 7 C 2.454261 0.000000 8 C 3.681378 2.695617 0.000000 9 H 3.820374 4.489607 2.662695 0.000000 10 H 3.373662 5.262481 4.604196 2.485864 0.000000 11 H 2.151086 4.601571 5.290860 4.277163 2.469566 12 H 1.082311 2.680975 4.533255 4.902397 4.275658 13 H 2.824620 1.091502 3.528127 5.272786 5.852266 14 H 4.364496 3.521046 1.123694 2.673531 4.820751 15 S 4.150003 2.056077 1.824535 4.442358 6.081791 16 O 5.333731 3.415725 2.162962 4.724210 6.749996 17 O 4.873295 2.448553 3.232374 5.813328 7.274845 18 H 2.888129 1.120977 3.438804 5.205501 5.844558 19 H 4.447976 3.542346 1.128498 2.754987 4.930676 11 12 13 14 15 11 H 0.000000 12 H 2.486423 0.000000 13 H 4.904502 2.743291 0.000000 14 H 5.792789 5.252475 4.155501 0.000000 15 S 6.159985 4.647606 2.675804 2.467806 0.000000 16 O 7.217335 5.935810 3.943755 2.284384 1.387306 17 O 6.998747 5.092713 2.744159 3.868436 1.425493 18 H 4.963546 2.859764 1.700376 4.402214 2.595269 19 H 5.899069 5.328340 4.480001 1.696894 2.426920 16 17 18 19 16 O 0.000000 17 O 2.207046 0.000000 18 H 3.969262 2.522021 0.000000 19 H 2.404620 3.701179 4.052775 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823021 -0.723547 -0.029914 2 6 0 0.752399 0.635199 0.049388 3 6 0 1.886699 1.380374 0.075009 4 6 0 3.129720 0.760715 0.032678 5 6 0 3.200798 -0.609915 -0.038672 6 6 0 2.029883 -1.352222 -0.068975 7 6 0 -0.423020 -1.433166 -0.058553 8 6 0 -0.564807 1.255928 0.063980 9 1 0 1.810857 2.456586 0.131672 10 1 0 4.038295 1.355700 0.053630 11 1 0 4.166983 -1.107343 -0.071320 12 1 0 2.063847 -2.432653 -0.122942 13 1 0 -0.558672 -2.145001 -0.874806 14 1 0 -0.667508 2.007621 -0.764934 15 16 0 -1.891346 0.004992 -0.002200 16 8 0 -2.700521 1.105721 -0.243545 17 8 0 -2.825606 -1.049240 0.216398 18 1 0 -0.613686 -2.097477 0.824016 19 1 0 -0.777729 1.950656 0.927418 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7300242 0.6650062 0.5403829 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 340.6217521017 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001295 0.001439 -0.004541 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) = 0.366849218093E-01 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031167048 -0.019789023 0.001351750 2 6 0.034281332 -0.024737203 -0.001925991 3 6 0.033261099 0.028813455 -0.002816874 4 6 0.017027201 0.015746833 -0.000958836 5 6 -0.014638515 0.018150785 -0.000381766 6 6 -0.031715248 0.025518514 0.000082118 7 6 0.008298205 -0.055791843 -0.003655453 8 6 0.010616031 0.002522074 -0.016779726 9 1 0.007300367 0.002998897 -0.000301238 10 1 0.002005207 0.001698302 -0.000201764 11 1 -0.001728940 0.001603561 -0.000023812 12 1 -0.005966226 0.002401151 0.000207513 13 1 0.005527218 -0.003234236 0.004088926 14 1 -0.006534681 -0.002663419 -0.000948779 15 16 -0.060595263 0.071727860 -0.002773111 16 8 0.061929846 -0.062402160 0.031874610 17 8 -0.029917070 -0.009844112 -0.017290245 18 1 0.009796120 0.000699032 0.006532508 19 1 -0.007779638 0.006581532 0.003920171 ------------------------------------------------------------------- Cartesian Forces: Max 0.071727860 RMS 0.023237548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091241778 RMS 0.015331453 Search for a local minimum. Step number 32 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 26 28 30 29 32 31 ITU= 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91650. Iteration 1 RMS(Cart)= 0.06581478 RMS(Int)= 0.01319615 Iteration 2 RMS(Cart)= 0.01570093 RMS(Int)= 0.00035754 Iteration 3 RMS(Cart)= 0.00028710 RMS(Int)= 0.00011560 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00011560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57549 0.04793 0.07320 0.00000 0.07306 2.64855 R2 2.57258 0.05130 0.06415 0.00000 0.06414 2.63671 R3 2.71029 0.02641 0.06014 0.00000 0.06004 2.77033 R4 2.56515 0.05549 0.06996 0.00000 0.06996 2.63510 R5 2.75184 0.01331 0.02239 0.00000 0.02239 2.77423 R6 2.62588 0.02255 0.01844 0.00000 0.01845 2.64433 R7 2.04160 0.00717 0.01351 0.00000 0.01351 2.05511 R8 2.59710 0.03407 0.04585 0.00000 0.04586 2.64296 R9 2.05273 0.00251 0.00500 0.00000 0.00500 2.05773 R10 2.62051 0.02599 0.02540 0.00000 0.02540 2.64591 R11 2.05452 0.00224 0.00372 0.00000 0.00372 2.05824 R12 2.04527 0.00598 0.01040 0.00000 0.01040 2.05568 R13 2.06264 -0.00031 0.02367 0.00000 0.02367 2.08631 R14 3.88542 -0.03335 -0.28923 0.00000 -0.28919 3.59623 R15 2.11834 -0.01090 -0.02508 0.00000 -0.02508 2.09326 R16 2.12347 -0.00489 -0.02282 0.00000 -0.02282 2.10066 R17 3.44787 0.02661 0.06462 0.00000 0.06475 3.51262 R18 2.13255 -0.00923 -0.03918 0.00000 -0.03918 2.09337 R19 2.62163 0.09124 0.15452 0.00000 0.15452 2.77614 R20 2.69379 0.03059 0.07706 0.00000 0.07706 2.77086 A1 2.10367 -0.00526 -0.00215 0.00000 -0.00210 2.10156 A2 2.03691 -0.01060 -0.05578 0.00000 -0.05594 1.98097 A3 2.14259 0.01585 0.05778 0.00000 0.05789 2.20048 A4 2.10029 -0.00091 0.00314 0.00000 0.00315 2.10343 A5 2.06283 -0.01923 -0.07613 0.00000 -0.07620 1.98664 A6 2.11961 0.02015 0.07334 0.00000 0.07341 2.19301 A7 2.09686 -0.00445 -0.01780 0.00000 -0.01782 2.07904 A8 2.08195 0.00562 0.01724 0.00000 0.01725 2.09920 A9 2.10438 -0.00116 0.00055 0.00000 0.00056 2.10494 A10 2.08586 0.00601 0.01581 0.00000 0.01581 2.10166 A11 2.09830 -0.00384 -0.00607 0.00000 -0.00607 2.09222 A12 2.09903 -0.00217 -0.00973 0.00000 -0.00973 2.08930 A13 2.08441 0.00731 0.01731 0.00000 0.01731 2.10171 A14 2.09881 -0.00289 -0.01001 0.00000 -0.01001 2.08880 A15 2.09997 -0.00442 -0.00730 0.00000 -0.00730 2.09267 A16 2.09524 -0.00271 -0.01631 0.00000 -0.01634 2.07890 A17 2.08317 0.00377 0.01514 0.00000 0.01516 2.09833 A18 2.10477 -0.00107 0.00116 0.00000 0.00118 2.10595 A19 2.03262 -0.00132 -0.05872 0.00000 -0.05881 1.97380 A20 1.84815 0.01883 0.11359 0.00000 0.11353 1.96168 A21 2.01005 -0.00702 -0.05715 0.00000 -0.05681 1.95324 A22 1.96916 -0.01312 -0.06831 0.00000 -0.06844 1.90071 A23 1.75296 0.00573 0.04110 0.00000 0.04118 1.79414 A24 1.84572 -0.00569 0.02472 0.00000 0.02460 1.87031 A25 1.93952 -0.00184 -0.00152 0.00000 -0.00156 1.93796 A26 1.94447 0.01054 0.03790 0.00000 0.03805 1.98251 A27 2.02723 -0.00644 -0.05867 0.00000 -0.05878 1.96845 A28 1.94490 -0.00809 -0.06467 0.00000 -0.06487 1.88003 A29 1.70656 0.00366 0.07668 0.00000 0.07664 1.78320 A30 1.88878 0.00049 0.01063 0.00000 0.01064 1.89942 A31 1.53213 0.00044 -0.02154 0.00000 -0.02126 1.51087 A32 2.88298 0.00578 0.09345 0.00000 0.09346 2.97644 A33 1.52573 -0.00808 -0.03449 0.00000 -0.03419 1.49154 A34 1.45694 0.00514 0.07337 0.00000 0.07293 1.52987 A35 2.93144 -0.01675 -0.04713 0.00000 -0.04687 2.88457 A36 1.80410 0.00459 -0.02836 0.00000 -0.02836 1.77574 D1 0.01321 0.00014 -0.00131 0.00000 -0.00140 0.01181 D2 3.12275 0.00079 0.01610 0.00000 0.01608 3.13882 D3 -3.13632 -0.00111 -0.01228 0.00000 -0.01247 3.13440 D4 -0.02679 -0.00045 0.00513 0.00000 0.00501 -0.02178 D5 -0.00880 -0.00030 -0.00294 0.00000 -0.00288 -0.01168 D6 3.13202 -0.00037 -0.00492 0.00000 -0.00490 3.12712 D7 3.14123 0.00115 0.01016 0.00000 0.01026 -3.13170 D8 -0.00114 0.00109 0.00818 0.00000 0.00823 0.00709 D9 2.22553 0.00107 -0.00770 0.00000 -0.00761 2.21792 D10 0.02093 0.00388 0.03593 0.00000 0.03591 0.05684 D11 -2.01174 0.00223 -0.03693 0.00000 -0.03710 -2.04884 D12 -0.92419 -0.00031 -0.01979 0.00000 -0.01976 -0.94395 D13 -3.12879 0.00249 0.02383 0.00000 0.02376 -3.10503 D14 1.12172 0.00084 -0.04903 0.00000 -0.04925 1.07247 D15 -0.01020 0.00007 0.00549 0.00000 0.00555 -0.00466 D16 3.13476 -0.00002 0.00575 0.00000 0.00576 3.14051 D17 -3.11868 0.00014 -0.01128 0.00000 -0.01116 -3.12983 D18 0.02629 0.00005 -0.01102 0.00000 -0.01095 0.01534 D19 -2.16234 0.00089 0.01636 0.00000 0.01627 -2.14606 D20 0.01778 -0.00321 -0.04159 0.00000 -0.04181 -0.02403 D21 2.19102 0.00134 -0.04329 0.00000 -0.04334 2.14768 D22 0.94683 0.00114 0.03333 0.00000 0.03324 0.98007 D23 3.12694 -0.00296 -0.02462 0.00000 -0.02484 3.10210 D24 -0.98301 0.00159 -0.02631 0.00000 -0.02637 -1.00937 D25 0.00290 -0.00015 -0.00530 0.00000 -0.00529 -0.00239 D26 -3.14104 -0.00002 -0.00207 0.00000 -0.00209 3.14006 D27 3.14108 -0.00004 -0.00553 0.00000 -0.00547 3.13561 D28 -0.00285 0.00009 -0.00230 0.00000 -0.00227 -0.00513 D29 0.00142 -0.00001 0.00100 0.00000 0.00097 0.00239 D30 -3.14046 0.00017 0.00163 0.00000 0.00161 -3.13884 D31 -3.13782 -0.00013 -0.00223 0.00000 -0.00223 -3.14005 D32 0.00349 0.00005 -0.00160 0.00000 -0.00159 0.00190 D33 0.00149 0.00024 0.00316 0.00000 0.00315 0.00464 D34 -3.13932 0.00031 0.00513 0.00000 0.00517 -3.13414 D35 -3.13981 0.00007 0.00253 0.00000 0.00250 -3.13731 D36 0.00256 0.00013 0.00450 0.00000 0.00453 0.00709 D37 -0.00880 -0.00457 -0.04785 0.00000 -0.04789 -0.05669 D38 0.92992 0.00600 -0.07120 0.00000 -0.07102 0.85890 D39 -2.95759 0.01039 -0.02476 0.00000 -0.02444 -2.98203 D40 -2.25148 -0.00809 -0.00620 0.00000 -0.00641 -2.25789 D41 -1.31276 0.00247 -0.02955 0.00000 -0.02954 -1.34230 D42 1.08292 0.00687 0.01689 0.00000 0.01704 1.09996 D43 2.13209 -0.00593 -0.03565 0.00000 -0.03599 2.09610 D44 3.07081 0.00464 -0.05901 0.00000 -0.05911 3.01170 D45 -0.81670 0.00904 -0.01256 0.00000 -0.01254 -0.82923 D46 -0.00385 0.00403 0.04907 0.00000 0.04912 0.04527 D47 -2.93625 0.00091 -0.02914 0.00000 -0.02924 -2.96549 D48 1.15817 -0.00122 -0.11285 0.00000 -0.11289 1.04528 D49 2.17326 0.00346 0.02598 0.00000 0.02603 2.19929 D50 -0.75914 0.00034 -0.05222 0.00000 -0.05233 -0.81147 D51 -2.94790 -0.00179 -0.13594 0.00000 -0.13598 -3.08388 D52 -2.25294 0.00427 0.08965 0.00000 0.08969 -2.16325 D53 1.09785 0.00115 0.01144 0.00000 0.01133 1.10918 D54 -1.09092 -0.00098 -0.07227 0.00000 -0.07232 -1.16324 Item Value Threshold Converged? Maximum Force 0.091242 0.000450 NO RMS Force 0.015331 0.000300 NO Maximum Displacement 0.326770 0.001800 NO RMS Displacement 0.075368 0.001200 NO Predicted change in Energy=-2.949557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.090946 1.007380 -0.537427 2 6 0 0.310011 1.001824 -0.577837 3 6 0 1.021291 2.199454 -0.642797 4 6 0 0.317628 3.408608 -0.672861 5 6 0 -1.080588 3.415155 -0.641070 6 6 0 -1.793863 2.212064 -0.575880 7 6 0 -1.679458 -0.334091 -0.480382 8 6 0 0.899478 -0.341678 -0.525583 9 1 0 2.108354 2.190581 -0.672970 10 1 0 0.860706 4.351133 -0.722116 11 1 0 -1.616201 4.363163 -0.667613 12 1 0 -2.881531 2.212253 -0.557930 13 1 0 -2.390335 -0.459882 0.354907 14 1 0 1.601661 -0.436309 0.330968 15 16 0 -0.359540 -1.701154 -0.377806 16 8 0 0.754892 -2.623053 -0.120279 17 8 0 -1.473731 -2.631032 -0.587243 18 1 0 -2.304604 -0.549382 -1.369119 19 1 0 1.556820 -0.555697 -1.391167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401551 0.000000 3 C 2.427692 1.394437 0.000000 4 C 2.787170 2.408671 1.399321 0.000000 5 C 2.410026 2.786024 2.428133 1.398592 0.000000 6 C 1.395289 2.427132 2.815977 2.428892 1.400157 7 C 1.465996 2.398365 3.706652 4.246550 3.800172 8 C 2.404555 1.468060 2.546748 3.798011 4.248269 9 H 3.413774 2.157829 1.087518 2.165708 3.416131 10 H 3.876047 3.397345 2.159121 1.088905 2.156675 11 H 3.399135 3.875171 3.411541 2.156593 1.089176 12 H 2.158318 3.413427 3.903766 3.417468 2.167321 13 H 2.153493 3.209123 4.439220 4.832658 4.209907 14 H 3.176237 2.136004 2.869197 4.176099 4.793026 15 S 2.810088 2.791846 4.146282 5.162876 5.173571 16 O 4.094041 3.680626 4.858041 6.072683 6.332469 17 O 3.658831 4.047156 5.437078 6.300281 6.059194 18 H 2.142005 3.141430 4.375525 4.798600 4.212579 19 H 3.191041 2.154509 2.904773 4.215125 4.825581 6 7 8 9 10 6 C 0.000000 7 C 2.550512 0.000000 8 C 3.711901 2.579343 0.000000 9 H 3.903483 4.556157 2.809882 0.000000 10 H 3.412292 5.334997 4.697085 2.495402 0.000000 11 H 2.160372 4.701409 5.337072 4.311896 2.477535 12 H 1.087817 2.816889 4.562855 4.991258 4.313479 13 H 2.891615 1.104029 3.407655 5.321624 5.905515 14 H 4.400663 3.381491 1.111619 2.857478 4.957581 15 S 4.172504 1.903042 1.858801 4.617707 6.183667 16 O 5.484712 3.360815 2.321605 5.030745 7.000905 17 O 4.853677 2.308610 3.298040 6.007215 7.363316 18 H 2.918162 1.107705 3.319764 5.240822 5.869655 19 H 4.421794 3.369292 1.107762 2.891719 5.000919 11 12 13 14 15 11 H 0.000000 12 H 2.497900 0.000000 13 H 4.990650 2.866156 0.000000 14 H 5.864020 5.282427 3.992138 0.000000 15 S 6.199929 4.659147 2.490333 2.438955 0.000000 16 O 7.397895 6.065913 3.846760 2.387989 1.469072 17 O 6.996107 5.043825 2.538051 3.888182 1.466274 18 H 5.009901 2.935559 1.728476 4.261689 2.468310 19 H 5.898031 5.296677 4.317174 1.726851 2.451817 16 17 18 19 16 O 0.000000 17 O 2.277033 0.000000 18 H 3.901310 2.373804 0.000000 19 H 2.555818 3.759993 3.861491 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816566 -0.708302 -0.025661 2 6 0 0.803559 0.691215 0.048704 3 6 0 1.998061 1.410402 0.068425 4 6 0 3.211914 0.716008 0.018639 5 6 0 3.226342 -0.680964 -0.047106 6 6 0 2.026387 -1.402183 -0.066821 7 6 0 -0.522005 -1.306108 -0.027046 8 6 0 -0.544834 1.270888 0.080571 9 1 0 1.983351 2.496337 0.125185 10 1 0 4.151996 1.265359 0.031893 11 1 0 4.178079 -1.209383 -0.082785 12 1 0 2.033067 -2.489085 -0.110940 13 1 0 -0.686338 -1.997991 -0.871541 14 1 0 -0.688809 1.992379 -0.752747 15 16 0 -1.901539 0.004790 -0.026607 16 8 0 -2.843204 1.117530 -0.208953 17 8 0 -2.811596 -1.121521 0.203998 18 1 0 -0.686370 -1.953850 0.856371 19 1 0 -0.717894 1.905790 0.971686 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7063332 0.6404969 0.5229666 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 337.5949260255 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000116 -0.000337 Ang= 0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001214 -0.001323 0.004203 Ang= -0.52 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) = 0.829509302588E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0002 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 -0.004332056 0.000522725 -0.000628235 2 6 0.003829167 0.000672976 -0.000160666 3 6 0.002018366 0.001262189 -0.000372108 4 6 -0.000125132 0.000767899 -0.000046630 5 6 -0.000390293 0.000120099 0.000076933 6 6 -0.001302817 0.001294523 0.000284202 7 6 0.001321333 -0.009421775 0.011243130 8 6 0.005088224 -0.008528953 -0.004627485 9 1 0.000160495 0.000486035 0.000071727 10 1 0.000273487 -0.000197088 -0.000049767 11 1 -0.000278719 -0.000364962 -0.000025753 12 1 0.000077981 0.000479420 0.000189289 13 1 0.000712530 -0.000076486 -0.000343442 14 1 -0.000178614 -0.001018322 -0.000506191 15 16 -0.007578190 0.010526957 -0.010957355 16 8 -0.005778016 0.004186114 0.011054629 17 8 0.006248826 -0.000084446 -0.005744434 18 1 0.001077303 -0.001246186 0.000414405 19 1 -0.000843873 0.000619281 0.000127752 ------------------------------------------------------------------- Cartesian Forces: Max 0.011243130 RMS 0.004021615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008406473 RMS 0.001890054 Search for a local minimum. Step number 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 30 29 32 31 33 ITU= 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00585 0.00364 0.01629 0.01648 0.01933 Eigenvalues --- 0.02085 0.02128 0.02132 0.02187 0.02219 Eigenvalues --- 0.02241 0.03657 0.04836 0.05379 0.05953 Eigenvalues --- 0.06821 0.07881 0.08115 0.10288 0.11617 Eigenvalues --- 0.11819 0.14657 0.15998 0.16001 0.16013 Eigenvalues --- 0.18234 0.20228 0.22002 0.22650 0.24526 Eigenvalues --- 0.24992 0.30366 0.33655 0.33657 0.33804 Eigenvalues --- 0.33873 0.35322 0.37152 0.37210 0.37694 Eigenvalues --- 0.37766 0.39399 0.41503 0.41815 0.45134 Eigenvalues --- 0.46936 0.47668 0.48117 0.56976 0.68276 Eigenvalues --- 1.20315 RFO step: Lambda=-1.09414319D-02 EMin=-5.85304299D-03 Quartic linear search produced a step of -0.00464. Iteration 1 RMS(Cart)= 0.06722038 RMS(Int)= 0.05723389 Iteration 2 RMS(Cart)= 0.02388560 RMS(Int)= 0.01603305 Iteration 3 RMS(Cart)= 0.00692643 RMS(Int)= 0.01033009 Iteration 4 RMS(Cart)= 0.00053284 RMS(Int)= 0.01031961 Iteration 5 RMS(Cart)= 0.00001627 RMS(Int)= 0.01031960 Iteration 6 RMS(Cart)= 0.00000078 RMS(Int)= 0.01031960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 0.00455 0.00003 -0.01362 0.00445 2.65300 R2 2.63671 0.00165 0.00003 -0.00538 -0.00531 2.63140 R3 2.77033 0.00203 0.00003 -0.00624 0.00106 2.77139 R4 2.63510 0.00246 0.00003 -0.00569 -0.00564 2.62946 R5 2.77423 0.00231 0.00001 -0.01067 -0.00351 2.77072 R6 2.64433 0.00103 0.00001 0.00419 0.00417 2.64850 R7 2.05511 0.00015 0.00001 -0.00089 -0.00089 2.05422 R8 2.64296 0.00133 0.00002 -0.00502 -0.00505 2.63791 R9 2.05773 -0.00003 0.00000 -0.00097 -0.00097 2.05676 R10 2.64591 0.00019 0.00001 0.00546 0.00545 2.65137 R11 2.05824 -0.00018 0.00000 -0.00092 -0.00092 2.05733 R12 2.05568 -0.00007 0.00000 -0.00147 -0.00147 2.05421 R13 2.08631 -0.00071 0.00001 -0.01042 -0.01041 2.07590 R14 3.59623 -0.00841 -0.00012 0.01091 -0.00163 3.59460 R15 2.09326 -0.00070 -0.00001 0.00730 0.00729 2.10055 R16 2.10066 -0.00042 -0.00001 0.00237 0.00236 2.10302 R17 3.51262 -0.00128 0.00003 0.00550 -0.00675 3.50587 R18 2.09337 -0.00072 -0.00002 -0.00511 -0.00512 2.08824 R19 2.77614 -0.00507 0.00007 -0.01360 -0.01353 2.76261 R20 2.77086 -0.00387 0.00003 -0.02991 -0.02988 2.74097 A1 2.10156 -0.00026 0.00000 0.00176 -0.00100 2.10056 A2 1.98097 -0.00124 -0.00002 -0.00883 -0.00153 1.97943 A3 2.20048 0.00150 0.00002 0.00658 0.00168 2.20216 A4 2.10343 -0.00023 0.00000 0.00511 0.00248 2.10591 A5 1.98664 -0.00199 -0.00003 -0.00664 0.00060 1.98723 A6 2.19301 0.00221 0.00003 0.00125 -0.00354 2.18948 A7 2.07904 -0.00077 -0.00001 -0.00300 -0.00166 2.07738 A8 2.09920 0.00088 0.00001 0.00427 0.00360 2.10280 A9 2.10494 -0.00011 0.00000 -0.00126 -0.00194 2.10300 A10 2.10166 0.00069 0.00001 -0.00134 -0.00005 2.10162 A11 2.09222 -0.00069 0.00000 -0.00336 -0.00401 2.08821 A12 2.08930 0.00000 0.00000 0.00471 0.00406 2.09336 A13 2.10171 0.00088 0.00001 -0.00014 0.00118 2.10289 A14 2.08880 -0.00001 0.00000 0.00355 0.00289 2.09169 A15 2.09267 -0.00087 0.00000 -0.00341 -0.00407 2.08860 A16 2.07890 -0.00031 -0.00001 -0.00247 -0.00107 2.07783 A17 2.09833 0.00064 0.00001 0.00479 0.00409 2.10242 A18 2.10595 -0.00033 0.00000 -0.00232 -0.00302 2.10293 A19 1.97380 0.00060 -0.00002 0.02033 0.02792 2.00172 A20 1.96168 0.00163 0.00005 0.01842 -0.00441 1.95727 A21 1.95324 -0.00060 -0.00003 -0.02863 -0.02349 1.92974 A22 1.90071 -0.00077 -0.00003 0.01376 0.02032 1.92103 A23 1.79414 0.00048 0.00002 -0.00175 -0.00432 1.78981 A24 1.87031 -0.00160 0.00001 -0.02579 -0.01889 1.85142 A25 1.93796 -0.00062 0.00000 -0.02868 -0.02195 1.91601 A26 1.98251 -0.00021 0.00002 0.02196 -0.00120 1.98131 A27 1.96845 0.00108 -0.00002 0.01006 0.01681 1.98526 A28 1.88003 0.00017 -0.00003 -0.02561 -0.01959 1.86044 A29 1.78320 0.00007 0.00003 0.01019 0.00750 1.79070 A30 1.89942 -0.00049 0.00000 0.00920 0.01701 1.91644 A31 1.51087 0.00186 -0.00001 -0.02704 0.00338 1.51425 A32 2.97644 -0.00650 0.00004 -0.12875 -0.13022 2.84622 A33 1.49154 -0.00166 -0.00002 -0.01037 0.04128 1.53282 A34 1.52987 -0.00563 0.00003 -0.00427 0.01046 1.54033 A35 2.88457 -0.00108 -0.00002 -0.22726 -0.22807 2.65650 A36 1.77574 0.00656 -0.00001 0.09482 0.03645 1.81218 D1 0.01181 0.00021 0.00000 0.00948 0.00945 0.02127 D2 3.13882 -0.00034 0.00001 -0.01032 -0.01010 3.12872 D3 3.13440 0.00022 0.00000 -0.01688 -0.01733 3.11707 D4 -0.02178 -0.00034 0.00000 -0.03668 -0.03689 -0.05866 D5 -0.01168 -0.00002 0.00000 -0.00784 -0.00794 -0.01962 D6 3.12712 0.00005 0.00000 -0.00614 -0.00623 3.12089 D7 -3.13170 0.00001 0.00000 0.02226 0.02256 -3.10915 D8 0.00709 0.00008 0.00000 0.02396 0.02426 0.03136 D9 2.21792 0.00037 0.00000 0.09267 0.09122 2.30914 D10 0.05684 -0.00036 0.00002 0.04382 0.04449 0.10133 D11 -2.04884 0.00097 -0.00001 0.08464 0.08776 -1.96107 D12 -0.94395 0.00035 -0.00001 0.06447 0.06255 -0.88141 D13 -3.10503 -0.00038 0.00001 0.01562 0.01582 -3.08921 D14 1.07247 0.00095 -0.00002 0.05644 0.05909 1.13156 D15 -0.00466 -0.00029 0.00000 -0.00697 -0.00682 -0.01148 D16 3.14051 -0.00028 0.00000 -0.00851 -0.00837 3.13215 D17 -3.12983 0.00038 -0.00001 0.01539 0.01509 -3.11474 D18 0.01534 0.00039 -0.00001 0.01385 0.01354 0.02888 D19 -2.14606 0.00147 0.00001 0.05266 0.05446 -2.09160 D20 -0.02403 0.00107 -0.00002 0.01350 0.01250 -0.01153 D21 2.14768 0.00111 -0.00002 0.05198 0.04905 2.19674 D22 0.98007 0.00085 0.00001 0.03170 0.03388 1.01395 D23 3.10210 0.00045 -0.00001 -0.00746 -0.00809 3.09401 D24 -1.00937 0.00050 -0.00001 0.03102 0.02847 -0.98091 D25 -0.00239 0.00018 0.00000 0.00308 0.00295 0.00056 D26 3.14006 0.00010 0.00000 0.00032 0.00029 3.14034 D27 3.13561 0.00017 0.00000 0.00464 0.00451 3.14013 D28 -0.00513 0.00010 0.00000 0.00188 0.00185 -0.00328 D29 0.00239 0.00001 0.00000 -0.00164 -0.00163 0.00076 D30 -3.13884 -0.00005 0.00000 0.00082 0.00092 -3.13792 D31 -3.14005 0.00009 0.00000 0.00112 0.00104 -3.13902 D32 0.00190 0.00002 0.00000 0.00357 0.00359 0.00549 D33 0.00464 -0.00008 0.00000 0.00397 0.00412 0.00876 D34 -3.13414 -0.00016 0.00000 0.00225 0.00240 -3.13174 D35 -3.13731 -0.00002 0.00000 0.00150 0.00157 -3.13574 D36 0.00709 -0.00009 0.00000 -0.00022 -0.00015 0.00694 D37 -0.05669 0.00070 -0.00002 -0.02869 -0.03033 -0.08702 D38 0.85890 0.00213 -0.00003 0.33604 0.32976 1.18867 D39 -2.98203 0.00212 -0.00001 0.21782 0.22941 -2.75262 D40 -2.25789 -0.00068 0.00000 -0.07896 -0.07989 -2.33778 D41 -1.34230 0.00075 -0.00001 0.28577 0.28020 -1.06210 D42 1.09996 0.00074 0.00001 0.16755 0.17984 1.27980 D43 2.09610 -0.00012 -0.00001 -0.07084 -0.07482 2.02128 D44 3.01170 0.00132 -0.00002 0.29390 0.28527 -2.98622 D45 -0.82923 0.00130 -0.00001 0.17567 0.18491 -0.64432 D46 0.04527 -0.00095 0.00002 0.00888 0.01063 0.05590 D47 -2.96549 0.00435 -0.00001 0.14744 0.16217 -2.80331 D48 1.04528 0.00250 -0.00005 0.40853 0.39132 1.43661 D49 2.19929 -0.00177 0.00001 -0.03192 -0.03180 2.16749 D50 -0.81147 0.00354 -0.00002 0.10664 0.11975 -0.69172 D51 -3.08388 0.00169 -0.00006 0.36772 0.34889 -2.73499 D52 -2.16325 -0.00183 0.00004 -0.02817 -0.02489 -2.18814 D53 1.10918 0.00347 0.00001 0.11039 0.12665 1.23583 D54 -1.16324 0.00162 -0.00003 0.37147 0.35580 -0.80743 Item Value Threshold Converged? Maximum Force 0.008406 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.539234 0.001800 NO RMS Displacement 0.079282 0.001200 NO Predicted change in Energy=-9.313955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097894 1.007164 -0.503850 2 6 0 0.302851 0.995186 -0.597236 3 6 0 1.018169 2.185273 -0.687523 4 6 0 0.318903 3.399847 -0.698049 5 6 0 -1.074673 3.413662 -0.618363 6 6 0 -1.794298 2.212790 -0.525769 7 6 0 -1.689802 -0.333539 -0.449560 8 6 0 0.889421 -0.347468 -0.542810 9 1 0 2.103299 2.172954 -0.750885 10 1 0 0.868371 4.336814 -0.767166 11 1 0 -1.608687 4.362306 -0.630759 12 1 0 -2.880003 2.223083 -0.472917 13 1 0 -2.438835 -0.472738 0.341845 14 1 0 1.577175 -0.422918 0.328843 15 16 0 -0.367821 -1.697189 -0.344157 16 8 0 0.707927 -2.569001 0.124775 17 8 0 -1.355469 -2.618679 -0.872593 18 1 0 -2.272806 -0.540677 -1.373015 19 1 0 1.554217 -0.577532 -1.395016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403906 0.000000 3 C 2.428868 1.391452 0.000000 4 C 2.787465 2.406827 1.401526 0.000000 5 C 2.409333 2.783351 2.427696 1.395921 0.000000 6 C 1.392477 2.426046 2.817248 2.429897 1.403042 7 C 1.466555 2.399580 3.705960 4.246741 3.801104 8 C 2.405404 1.466202 2.540137 3.793674 4.243757 9 H 3.415806 2.156933 1.087048 2.166132 3.414150 10 H 3.875836 3.393400 2.158219 1.088393 2.156333 11 H 3.396173 3.872027 3.412193 2.155564 1.088692 12 H 2.157621 3.413759 3.904258 3.415913 2.167452 13 H 2.168739 3.248618 4.480569 4.866561 4.229307 14 H 3.145554 2.119562 2.854496 4.153467 4.759080 15 S 2.805714 2.786168 4.136711 5.155250 5.166781 16 O 4.055257 3.659073 4.833135 6.037841 6.286666 17 O 3.653635 3.985708 5.361563 6.249532 6.044222 18 H 2.128774 3.097535 4.327958 4.764480 4.200217 19 H 3.215452 2.162363 2.901894 4.222714 4.841889 6 7 8 9 10 6 C 0.000000 7 C 2.549611 0.000000 8 C 3.709118 2.580945 0.000000 9 H 3.904295 4.556415 2.805232 0.000000 10 H 3.414609 5.334540 4.689699 2.491505 0.000000 11 H 2.160068 4.700039 5.332002 4.311209 2.480942 12 H 1.087040 2.820184 4.563023 4.991300 4.313322 13 H 2.894865 1.098521 3.446098 5.368866 5.941322 14 H 4.363960 3.359619 1.112869 2.860275 4.935452 15 S 4.166023 1.902179 1.855227 4.609758 6.173840 16 O 5.435978 3.328100 2.326761 5.019958 6.965025 17 O 4.863738 2.347893 3.210403 5.910807 7.303113 18 H 2.920338 1.111562 3.275096 5.186631 5.833007 19 H 4.444551 3.387783 1.105051 2.877772 5.001538 11 12 13 14 15 11 H 0.000000 12 H 2.493478 0.000000 13 H 5.001275 2.850599 0.000000 14 H 5.828286 5.245053 4.016340 0.000000 15 S 6.191879 4.657915 2.501794 2.420683 0.000000 16 O 7.347145 6.016190 3.787287 2.324416 1.461912 17 O 6.989760 5.091817 2.693251 3.855544 1.450461 18 H 5.003123 2.969383 1.724218 4.211003 2.454595 19 H 5.915239 5.325037 4.355701 1.730931 2.460115 16 17 18 19 16 O 0.000000 17 O 2.292338 0.000000 18 H 3.904131 2.325945 0.000000 19 H 2.644223 3.592419 3.827264 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813868 -0.712453 -0.070255 2 6 0 0.791551 0.682458 0.086837 3 6 0 1.976872 1.408747 0.147310 4 6 0 3.197869 0.725860 0.063007 5 6 0 3.222662 -0.662476 -0.080190 6 6 0 2.026497 -1.393106 -0.142597 7 6 0 -0.521304 -1.319064 -0.081403 8 6 0 -0.558421 1.253030 0.128916 9 1 0 1.956076 2.489717 0.260203 10 1 0 4.131129 1.284068 0.108037 11 1 0 4.176409 -1.183895 -0.141321 12 1 0 2.045829 -2.475146 -0.244927 13 1 0 -0.693750 -2.033865 -0.897534 14 1 0 -0.687087 1.977884 -0.705656 15 16 0 -1.902937 -0.011883 -0.055851 16 8 0 -2.809871 1.072048 -0.429685 17 8 0 -2.784549 -1.034220 0.474644 18 1 0 -0.673236 -1.945333 0.824287 19 1 0 -0.750591 1.876084 1.021112 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6956326 0.6419284 0.5303151 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 338.0180085708 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003261 0.000155 -0.000980 Ang= 0.39 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) = -0.630188273715E-02 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9998 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 -0.003355111 -0.000614224 -0.000660799 2 6 0.002590021 0.000417098 -0.000255977 3 6 0.001780917 0.003297465 -0.000603287 4 6 0.001010318 0.000207372 0.000140412 5 6 -0.001869079 -0.000653845 0.000001342 6 6 -0.000984196 0.003033240 0.000840606 7 6 -0.000797313 -0.015452113 0.018866882 8 6 0.004639893 -0.011628834 -0.007635361 9 1 0.000383836 0.000365389 -0.000121039 10 1 0.000192936 0.000200526 -0.000157142 11 1 -0.000279362 -0.000056121 0.000011132 12 1 -0.000248867 0.000379039 0.000199448 13 1 0.000130114 0.001586533 0.001362859 14 1 0.001671370 -0.001459307 -0.000510322 15 16 0.004116150 0.024512520 -0.022737349 16 8 -0.009488418 0.000719345 0.023746474 17 8 0.000355676 -0.003945612 -0.012314033 18 1 0.001077969 -0.002014629 0.000339350 19 1 -0.000926854 0.001106159 -0.000513195 ------------------------------------------------------------------- Cartesian Forces: Max 0.024512520 RMS 0.007051532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015038158 RMS 0.003611567 Search for a local minimum. Step number 34 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 DE= -1.46D-02 DEPred=-9.31D-03 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-01 DXNew= 4.5733D+00 2.9620D+00 Trust test= 1.57D+00 RLast= 9.87D-01 DXMaxT set to 2.96D+00 ITU= 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01663 0.01098 0.01629 0.01668 0.01986 Eigenvalues --- 0.02088 0.02127 0.02134 0.02188 0.02220 Eigenvalues --- 0.02241 0.03759 0.04435 0.04972 0.05973 Eigenvalues --- 0.06830 0.07910 0.08279 0.10370 0.11606 Eigenvalues --- 0.12202 0.14533 0.15997 0.16001 0.16016 Eigenvalues --- 0.17775 0.20206 0.22002 0.22647 0.24491 Eigenvalues --- 0.24968 0.29858 0.33655 0.33661 0.33805 Eigenvalues --- 0.33871 0.35311 0.37108 0.37211 0.37489 Eigenvalues --- 0.37738 0.39279 0.41801 0.42259 0.45077 Eigenvalues --- 0.47004 0.47529 0.47858 0.60241 0.70393 Eigenvalues --- 1.44807 RFO step: Lambda=-3.60583348D-02 EMin=-1.66340632D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09265774 RMS(Int)= 0.03771882 Iteration 2 RMS(Cart)= 0.03443717 RMS(Int)= 0.00968638 Iteration 3 RMS(Cart)= 0.00217745 RMS(Int)= 0.00942601 Iteration 4 RMS(Cart)= 0.00003673 RMS(Int)= 0.00942597 Iteration 5 RMS(Cart)= 0.00000072 RMS(Int)= 0.00942597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65300 0.00471 0.00000 0.00611 0.02079 2.67378 R2 2.63140 0.00285 0.00000 -0.00301 -0.00294 2.62846 R3 2.77139 0.00160 0.00000 0.01166 0.01845 2.78983 R4 2.62946 0.00422 0.00000 0.00114 0.00115 2.63062 R5 2.77072 0.00449 0.00000 0.01466 0.02070 2.79142 R6 2.64850 0.00091 0.00000 -0.01031 -0.01038 2.63812 R7 2.05422 0.00039 0.00000 -0.00128 -0.00128 2.05294 R8 2.63791 0.00217 0.00000 0.00172 0.00163 2.63954 R9 2.05676 0.00028 0.00000 0.00163 0.00163 2.05840 R10 2.65137 -0.00067 0.00000 -0.01480 -0.01482 2.63655 R11 2.05733 0.00009 0.00000 0.00075 0.00075 2.05808 R12 2.05421 0.00026 0.00000 -0.00118 -0.00118 2.05303 R13 2.07590 0.00069 0.00000 0.01300 0.01300 2.08890 R14 3.59460 -0.01105 0.00000 -0.05800 -0.06869 3.52590 R15 2.10055 -0.00047 0.00000 0.01933 0.01933 2.11987 R16 2.10302 0.00073 0.00000 0.00989 0.00989 2.11291 R17 3.50587 -0.00150 0.00000 0.07455 0.06415 3.57002 R18 2.08824 -0.00039 0.00000 -0.00743 -0.00743 2.08081 R19 2.76261 0.00021 0.00000 -0.03839 -0.03839 2.72423 R20 2.74097 0.00675 0.00000 0.01901 0.01901 2.75999 A1 2.10056 -0.00002 0.00000 0.00408 0.00163 2.10220 A2 1.97943 -0.00100 0.00000 0.00421 0.01081 1.99024 A3 2.20216 0.00098 0.00000 -0.00994 -0.01467 2.18750 A4 2.10591 -0.00106 0.00000 -0.01078 -0.01282 2.09309 A5 1.98723 -0.00200 0.00000 0.00203 0.00791 1.99514 A6 2.18948 0.00302 0.00000 0.00776 0.00357 2.19305 A7 2.07738 -0.00047 0.00000 0.00449 0.00560 2.08298 A8 2.10280 0.00062 0.00000 -0.00800 -0.00855 2.09425 A9 2.10300 -0.00015 0.00000 0.00351 0.00295 2.10595 A10 2.10162 0.00078 0.00000 0.00179 0.00280 2.10442 A11 2.08821 -0.00046 0.00000 0.00514 0.00464 2.09284 A12 2.09336 -0.00032 0.00000 -0.00693 -0.00744 2.08592 A13 2.10289 0.00079 0.00000 -0.00119 -0.00012 2.10276 A14 2.09169 -0.00012 0.00000 -0.00368 -0.00421 2.08749 A15 2.08860 -0.00067 0.00000 0.00487 0.00433 2.09293 A16 2.07783 -0.00003 0.00000 0.00132 0.00254 2.08036 A17 2.10242 0.00039 0.00000 -0.00446 -0.00506 2.09736 A18 2.10293 -0.00036 0.00000 0.00313 0.00252 2.10546 A19 2.00172 0.00140 0.00000 0.01660 0.01891 2.02063 A20 1.95727 0.00162 0.00000 0.00873 -0.01191 1.94536 A21 1.92974 -0.00229 0.00000 -0.05257 -0.04417 1.88557 A22 1.92103 -0.00037 0.00000 0.04051 0.04875 1.96978 A23 1.78981 0.00080 0.00000 0.00356 0.00148 1.79129 A24 1.85142 -0.00155 0.00000 -0.02199 -0.01926 1.83216 A25 1.91601 -0.00238 0.00000 -0.03986 -0.03143 1.88458 A26 1.98131 -0.00179 0.00000 -0.02925 -0.04830 1.93301 A27 1.98526 0.00348 0.00000 0.05051 0.05315 2.03841 A28 1.86044 0.00189 0.00000 0.00061 0.00261 1.86305 A29 1.79070 -0.00045 0.00000 0.01279 0.01068 1.80137 A30 1.91644 -0.00071 0.00000 0.00555 0.01389 1.93033 A31 1.51425 0.00324 0.00000 0.01016 0.03632 1.55057 A32 2.84622 -0.01504 0.00000 -0.24479 -0.25100 2.59522 A33 1.53282 -0.00094 0.00000 0.06706 0.11301 1.64583 A34 1.54033 -0.00600 0.00000 0.00815 0.05437 1.59470 A35 2.65650 -0.00612 0.00000 -0.30851 -0.31823 2.33827 A36 1.81218 0.01132 0.00000 0.10107 0.06741 1.87960 D1 0.02127 0.00062 0.00000 0.01818 0.01668 0.03795 D2 3.12872 -0.00068 0.00000 -0.01150 -0.01175 3.11697 D3 3.11707 0.00001 0.00000 -0.01905 -0.01962 3.09745 D4 -0.05866 -0.00129 0.00000 -0.04874 -0.04805 -0.10671 D5 -0.01962 -0.00027 0.00000 -0.01371 -0.01268 -0.03230 D6 3.12089 -0.00025 0.00000 -0.01410 -0.01318 3.10771 D7 -3.10915 0.00048 0.00000 0.02816 0.02719 -3.08196 D8 0.03136 0.00050 0.00000 0.02777 0.02669 0.05804 D9 2.30914 0.00214 0.00000 0.12846 0.12325 2.43239 D10 0.10133 0.00005 0.00000 0.05054 0.04826 0.14959 D11 -1.96107 0.00247 0.00000 0.10740 0.10643 -1.85464 D12 -0.88141 0.00146 0.00000 0.08912 0.08544 -0.79597 D13 -3.08921 -0.00063 0.00000 0.01120 0.01045 -3.07876 D14 1.13156 0.00179 0.00000 0.06806 0.06862 1.20019 D15 -0.01148 -0.00061 0.00000 -0.01212 -0.01114 -0.02262 D16 3.13215 -0.00054 0.00000 -0.00993 -0.00908 3.12306 D17 -3.11474 0.00097 0.00000 0.02139 0.02071 -3.09403 D18 0.02888 0.00104 0.00000 0.02358 0.02277 0.05165 D19 -2.09160 0.00275 0.00000 0.07407 0.07290 -2.01870 D20 -0.01153 0.00232 0.00000 0.02782 0.02691 0.01538 D21 2.19674 0.00279 0.00000 0.05393 0.04910 2.24584 D22 1.01395 0.00128 0.00000 0.04230 0.04221 1.05616 D23 3.09401 0.00085 0.00000 -0.00396 -0.00378 3.09024 D24 -0.98091 0.00131 0.00000 0.02215 0.01841 -0.96249 D25 0.00056 0.00026 0.00000 0.00198 0.00194 0.00251 D26 3.14034 0.00023 0.00000 0.00246 0.00231 -3.14053 D27 3.14013 0.00019 0.00000 -0.00022 -0.00015 3.13998 D28 -0.00328 0.00016 0.00000 0.00026 0.00022 -0.00306 D29 0.00076 0.00009 0.00000 0.00238 0.00217 0.00293 D30 -3.13792 -0.00001 0.00000 0.00196 0.00175 -3.13617 D31 -3.13902 0.00012 0.00000 0.00189 0.00179 -3.13723 D32 0.00549 0.00002 0.00000 0.00146 0.00137 0.00686 D33 0.00876 -0.00009 0.00000 0.00348 0.00327 0.01203 D34 -3.13174 -0.00011 0.00000 0.00387 0.00378 -3.12796 D35 -3.13574 0.00001 0.00000 0.00388 0.00368 -3.13206 D36 0.00694 -0.00001 0.00000 0.00428 0.00419 0.01113 D37 -0.08702 0.00086 0.00000 -0.02799 -0.02697 -0.11399 D38 1.18867 0.00638 0.00000 0.29543 0.28089 1.46956 D39 -2.75262 0.00754 0.00000 0.30186 0.29955 -2.45307 D40 -2.33778 -0.00201 0.00000 -0.09042 -0.08495 -2.42273 D41 -1.06210 0.00351 0.00000 0.23300 0.22292 -0.83918 D42 1.27980 0.00467 0.00000 0.23943 0.24158 1.52137 D43 2.02128 -0.00201 0.00000 -0.10152 -0.09825 1.92303 D44 -2.98622 0.00352 0.00000 0.22189 0.20961 -2.77660 D45 -0.64432 0.00467 0.00000 0.22833 0.22827 -0.41605 D46 0.05590 -0.00177 0.00000 0.00096 0.00140 0.05730 D47 -2.80331 0.01311 0.00000 0.26282 0.26552 -2.53779 D48 1.43661 0.00505 0.00000 0.29767 0.27626 1.71287 D49 2.16749 -0.00453 0.00000 -0.06623 -0.06285 2.10464 D50 -0.69172 0.01035 0.00000 0.19564 0.20126 -0.49046 D51 -2.73499 0.00229 0.00000 0.23049 0.21201 -2.52298 D52 -2.18814 -0.00444 0.00000 -0.04865 -0.04270 -2.23084 D53 1.23583 0.01044 0.00000 0.21322 0.22142 1.45725 D54 -0.80743 0.00238 0.00000 0.24807 0.23216 -0.57527 Item Value Threshold Converged? Maximum Force 0.015038 0.000450 NO RMS Force 0.003612 0.000300 NO Maximum Displacement 0.661685 0.001800 NO RMS Displacement 0.116446 0.001200 NO Predicted change in Energy=-3.085124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088974 0.999776 -0.462141 2 6 0 0.315762 0.983790 -0.630725 3 6 0 1.014709 2.181857 -0.748821 4 6 0 0.312908 3.388458 -0.726337 5 6 0 -1.076557 3.399674 -0.583967 6 6 0 -1.784761 2.204153 -0.458421 7 6 0 -1.703576 -0.341517 -0.410087 8 6 0 0.919068 -0.363604 -0.580287 9 1 0 2.095222 2.171413 -0.860981 10 1 0 0.850462 4.331286 -0.819026 11 1 0 -1.608667 4.349868 -0.573540 12 1 0 -2.866717 2.209350 -0.360224 13 1 0 -2.507492 -0.473180 0.337101 14 1 0 1.591533 -0.407459 0.311915 15 16 0 -0.409196 -1.682726 -0.326105 16 8 0 0.487344 -2.481025 0.472105 17 8 0 -1.127559 -2.584458 -1.222742 18 1 0 -2.239251 -0.515984 -1.380151 19 1 0 1.585787 -0.640335 -1.411771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414906 0.000000 3 C 2.430017 1.392063 0.000000 4 C 2.782242 2.406569 1.396035 0.000000 5 C 2.403021 2.788769 2.425623 1.396785 0.000000 6 C 1.390920 2.435400 2.814580 2.423752 1.395201 7 C 1.476316 2.425457 3.724409 4.251932 3.797354 8 C 2.430020 1.477157 2.552827 3.803515 4.259671 9 H 3.416272 2.151731 1.086370 2.162400 3.412557 10 H 3.871400 3.395157 2.156838 1.089257 2.153266 11 H 3.391991 3.877780 3.407799 2.154091 1.089090 12 H 2.152633 3.421014 3.900926 3.410916 2.161390 13 H 2.195582 3.321176 4.542505 4.898755 4.230242 14 H 3.124834 2.109913 2.856999 4.137853 4.734508 15 S 2.770635 2.780047 4.140193 5.137949 5.132509 16 O 3.933646 3.640140 4.848839 5.993122 6.176058 17 O 3.664251 3.894362 5.247063 6.164178 6.018345 18 H 2.112677 3.055986 4.273777 4.710164 4.161507 19 H 3.278125 2.204717 2.954725 4.280328 4.908667 6 7 8 9 10 6 C 0.000000 7 C 2.547422 0.000000 8 C 3.730807 2.628253 0.000000 9 H 3.900949 4.577006 2.808636 0.000000 10 H 3.405750 5.340920 4.701457 2.493240 0.000000 11 H 2.156004 4.695190 5.348486 4.306633 2.471421 12 H 1.086415 2.803980 4.582651 4.987288 4.304710 13 H 2.885014 1.105399 3.548932 5.441898 5.974561 14 H 4.337429 3.373926 1.118104 2.877493 4.927872 15 S 4.125229 1.865828 1.889174 4.627374 6.164256 16 O 5.289540 3.186830 2.403619 5.099761 6.943087 17 O 4.893557 2.454178 3.087657 5.756344 7.204379 18 H 2.907798 1.121789 3.261591 5.126333 5.775570 19 H 4.512270 3.451459 1.101117 2.910124 5.060541 11 12 13 14 15 11 H 0.000000 12 H 2.491989 0.000000 13 H 4.989884 2.794866 0.000000 14 H 5.801505 5.213008 4.099629 0.000000 15 S 6.155659 4.603132 2.511113 2.456887 0.000000 16 O 7.221339 5.825986 3.608145 2.354691 1.441598 17 O 6.981247 5.171964 2.965607 3.806305 1.460522 18 H 4.972401 2.976812 1.738603 4.189244 2.412758 19 H 5.984087 5.389921 4.454371 1.739355 2.499041 16 17 18 19 16 O 0.000000 17 O 2.343313 0.000000 18 H 3.837520 2.353556 0.000000 19 H 2.853717 3.343290 3.827189 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793996 -0.700422 -0.108720 2 6 0 0.777116 0.694569 0.127234 3 6 0 1.974821 1.398574 0.215088 4 6 0 3.183426 0.710179 0.095504 5 6 0 3.196831 -0.670842 -0.113323 6 6 0 2.001337 -1.383718 -0.209183 7 6 0 -0.543808 -1.324667 -0.119116 8 6 0 -0.575265 1.286683 0.176821 9 1 0 1.962754 2.472437 0.379015 10 1 0 4.126044 1.251739 0.163799 11 1 0 4.148845 -1.192764 -0.199254 12 1 0 2.008917 -2.459731 -0.358974 13 1 0 -0.709370 -2.093624 -0.895777 14 1 0 -0.671248 2.000080 -0.678755 15 16 0 -1.896661 -0.040639 -0.070378 16 8 0 -2.742578 0.884926 -0.781685 17 8 0 -2.744344 -0.809124 0.837360 18 1 0 -0.662653 -1.907195 0.832171 19 1 0 -0.812060 1.910719 1.052586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6401984 0.6413654 0.5458039 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 338.0240209981 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.020152 0.000297 0.001178 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405662569495E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005211237 -0.007555826 -0.001781140 2 6 -0.003713615 -0.007072601 0.000656876 3 6 0.003976055 -0.002256794 -0.001140903 4 6 -0.000921273 0.004752740 0.000072374 5 6 0.001417913 0.005417045 -0.000338433 6 6 -0.004498340 -0.002154993 0.001991659 7 6 -0.003214215 -0.021192562 0.018623836 8 6 -0.008154074 -0.015363838 -0.003117771 9 1 0.001263390 0.000621194 -0.000327252 10 1 0.000567898 -0.000035278 -0.000206983 11 1 -0.000467324 0.000027742 -0.000003003 12 1 -0.001135564 0.000615553 0.000436290 13 1 0.004085108 0.003253338 -0.000225120 14 1 -0.000190434 -0.003520837 -0.002917503 15 16 0.015823920 0.034149262 -0.040140788 16 8 -0.014492760 -0.000549771 0.031881726 17 8 0.007578557 0.009418685 -0.004958394 18 1 0.000144414 -0.002177941 0.002209471 19 1 -0.003280893 0.003624881 -0.000714941 ------------------------------------------------------------------- Cartesian Forces: Max 0.040140788 RMS 0.010163935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021319500 RMS 0.005549576 Search for a local minimum. Step number 35 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 DE= -3.43D-02 DEPred=-3.09D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 4.9815D+00 3.0004D+00 Trust test= 1.11D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01164 0.01628 0.01656 0.01810 0.02086 Eigenvalues --- 0.02127 0.02132 0.02187 0.02218 0.02242 Eigenvalues --- 0.02692 0.03446 0.04702 0.05705 0.06214 Eigenvalues --- 0.07481 0.08098 0.08962 0.10213 0.11096 Eigenvalues --- 0.13016 0.15107 0.15999 0.16002 0.16028 Eigenvalues --- 0.17214 0.19740 0.22002 0.22636 0.24403 Eigenvalues --- 0.24865 0.30431 0.33655 0.33664 0.33805 Eigenvalues --- 0.33838 0.35374 0.37175 0.37195 0.37355 Eigenvalues --- 0.37722 0.39061 0.41755 0.42792 0.45056 Eigenvalues --- 0.46643 0.47126 0.47768 0.59783 0.72324 Eigenvalues --- 1.90245 RFO step: Lambda=-4.64247335D-02 EMin=-1.16428484D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10561968 RMS(Int)= 0.03141508 Iteration 2 RMS(Cart)= 0.03547600 RMS(Int)= 0.00923170 Iteration 3 RMS(Cart)= 0.00189002 RMS(Int)= 0.00907934 Iteration 4 RMS(Cart)= 0.00002908 RMS(Int)= 0.00907932 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00907932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67378 -0.00107 0.00000 0.01350 0.01946 2.69325 R2 2.62846 0.00469 0.00000 0.00535 0.00534 2.63380 R3 2.78983 -0.00299 0.00000 -0.00089 0.00428 2.79412 R4 2.63062 0.00413 0.00000 -0.00226 -0.00244 2.62818 R5 2.79142 -0.00411 0.00000 -0.01959 -0.01714 2.77428 R6 2.63812 0.00531 0.00000 0.02375 0.02376 2.66188 R7 2.05294 0.00128 0.00000 0.00454 0.00454 2.05748 R8 2.63954 0.00215 0.00000 -0.00312 -0.00294 2.63660 R9 2.05840 0.00027 0.00000 0.00300 0.00300 2.06140 R10 2.63655 0.00631 0.00000 0.03292 0.03310 2.66965 R11 2.05808 0.00025 0.00000 0.00358 0.00358 2.06166 R12 2.05303 0.00117 0.00000 0.00534 0.00534 2.05836 R13 2.08890 -0.00351 0.00000 -0.02759 -0.02759 2.06131 R14 3.52590 -0.01896 0.00000 -0.07785 -0.08343 3.44248 R15 2.11987 -0.00164 0.00000 0.01334 0.01334 2.13322 R16 2.11291 -0.00230 0.00000 -0.00034 -0.00034 2.11257 R17 3.57002 -0.02077 0.00000 -0.10207 -0.10744 3.46258 R18 2.08081 -0.00236 0.00000 -0.00669 -0.00669 2.07412 R19 2.72423 0.00894 0.00000 0.04953 0.04953 2.77376 R20 2.75999 -0.00650 0.00000 -0.02003 -0.02003 2.73996 A1 2.10220 0.00032 0.00000 -0.00470 -0.00598 2.09621 A2 1.99024 -0.00074 0.00000 0.02487 0.02823 2.01847 A3 2.18750 0.00036 0.00000 -0.02200 -0.02410 2.16340 A4 2.09309 0.00091 0.00000 -0.00106 -0.00126 2.09183 A5 1.99514 -0.00056 0.00000 0.02277 0.02349 2.01864 A6 2.19305 -0.00047 0.00000 -0.02315 -0.02376 2.16929 A7 2.08298 -0.00012 0.00000 0.00965 0.00972 2.09270 A8 2.09425 0.00071 0.00000 -0.00209 -0.00212 2.09213 A9 2.10595 -0.00060 0.00000 -0.00756 -0.00759 2.09836 A10 2.10442 -0.00040 0.00000 -0.00459 -0.00415 2.10027 A11 2.09284 -0.00034 0.00000 -0.00247 -0.00269 2.09016 A12 2.08592 0.00074 0.00000 0.00705 0.00684 2.09275 A13 2.10276 -0.00042 0.00000 -0.00587 -0.00527 2.09750 A14 2.08749 0.00061 0.00000 0.00617 0.00587 2.09335 A15 2.09293 -0.00019 0.00000 -0.00030 -0.00061 2.09232 A16 2.08036 -0.00031 0.00000 0.00665 0.00707 2.08744 A17 2.09736 0.00076 0.00000 0.00035 0.00014 2.09750 A18 2.10546 -0.00045 0.00000 -0.00701 -0.00722 2.09824 A19 2.02063 0.00351 0.00000 0.04389 0.04229 2.06292 A20 1.94536 -0.00392 0.00000 -0.08691 -0.09881 1.84655 A21 1.88557 -0.00187 0.00000 -0.02176 -0.01379 1.87179 A22 1.96978 0.00152 0.00000 0.07348 0.08185 2.05163 A23 1.79129 0.00004 0.00000 -0.00281 -0.00415 1.78714 A24 1.83216 0.00062 0.00000 -0.00849 -0.01199 1.82017 A25 1.88458 -0.00207 0.00000 -0.01124 -0.00038 1.88421 A26 1.93301 -0.00304 0.00000 -0.06901 -0.07939 1.85362 A27 2.03841 0.00365 0.00000 0.05129 0.04771 2.08612 A28 1.86305 0.00132 0.00000 0.02576 0.02435 1.88740 A29 1.80137 -0.00009 0.00000 -0.02029 -0.02234 1.77903 A30 1.93033 0.00026 0.00000 0.02560 0.03355 1.96387 A31 1.55057 0.00822 0.00000 0.10229 0.11965 1.67022 A32 2.59522 -0.02132 0.00000 -0.25301 -0.27357 2.32166 A33 1.64583 -0.00089 0.00000 0.12220 0.16170 1.80753 A34 1.59470 -0.00156 0.00000 0.08111 0.13416 1.72886 A35 2.33827 -0.00813 0.00000 -0.32379 -0.33980 1.99848 A36 1.87960 0.01409 0.00000 0.05315 0.04126 1.92085 D1 0.03795 0.00043 0.00000 -0.00306 -0.00564 0.03230 D2 3.11697 -0.00154 0.00000 -0.02753 -0.02815 3.08882 D3 3.09745 -0.00027 0.00000 -0.02709 -0.02773 3.06972 D4 -0.10671 -0.00224 0.00000 -0.05156 -0.05023 -0.15695 D5 -0.03230 -0.00009 0.00000 0.00127 0.00312 -0.02918 D6 3.10771 -0.00014 0.00000 -0.00073 0.00080 3.10851 D7 -3.08196 0.00075 0.00000 0.02574 0.02444 -3.05752 D8 0.05804 0.00070 0.00000 0.02374 0.02212 0.08017 D9 2.43239 0.00199 0.00000 0.10422 0.09741 2.52980 D10 0.14959 0.00033 0.00000 0.04134 0.03807 0.18766 D11 -1.85464 0.00279 0.00000 0.11125 0.10710 -1.74755 D12 -0.79597 0.00124 0.00000 0.07992 0.07550 -0.72046 D13 -3.07876 -0.00042 0.00000 0.01705 0.01617 -3.06260 D14 1.20019 0.00205 0.00000 0.08696 0.08519 1.28538 D15 -0.02262 -0.00056 0.00000 0.00085 0.00263 -0.02000 D16 3.12306 -0.00061 0.00000 -0.00020 0.00126 3.12433 D17 -3.09403 0.00164 0.00000 0.02643 0.02528 -3.06875 D18 0.05165 0.00159 0.00000 0.02537 0.02392 0.07557 D19 -2.01870 0.00416 0.00000 0.04244 0.03863 -1.98007 D20 0.01538 0.00286 0.00000 0.02877 0.02539 0.04078 D21 2.24584 0.00356 0.00000 0.04540 0.03832 2.28416 D22 1.05616 0.00212 0.00000 0.01740 0.01605 1.07221 D23 3.09024 0.00081 0.00000 0.00373 0.00282 3.09306 D24 -0.96249 0.00152 0.00000 0.02035 0.01575 -0.94675 D25 0.00251 0.00036 0.00000 0.00280 0.00258 0.00509 D26 -3.14053 0.00020 0.00000 0.00005 -0.00034 -3.14087 D27 3.13998 0.00042 0.00000 0.00388 0.00396 -3.13924 D28 -0.00306 0.00025 0.00000 0.00113 0.00105 -0.00201 D29 0.00293 -0.00006 0.00000 -0.00448 -0.00496 -0.00203 D30 -3.13617 -0.00009 0.00000 -0.00198 -0.00233 -3.13850 D31 -3.13723 0.00011 0.00000 -0.00173 -0.00204 -3.13926 D32 0.00686 0.00008 0.00000 0.00077 0.00060 0.00746 D33 0.01203 -0.00010 0.00000 0.00248 0.00221 0.01424 D34 -3.12796 -0.00006 0.00000 0.00449 0.00451 -3.12345 D35 -3.13206 -0.00007 0.00000 -0.00001 -0.00042 -3.13248 D36 0.01113 -0.00003 0.00000 0.00199 0.00189 0.01302 D37 -0.11399 0.00067 0.00000 -0.02280 -0.02298 -0.13697 D38 1.46956 0.01116 0.00000 0.30131 0.27889 1.74845 D39 -2.45307 0.00817 0.00000 0.28810 0.27535 -2.17772 D40 -2.42273 -0.00206 0.00000 -0.07171 -0.06248 -2.48521 D41 -0.83918 0.00843 0.00000 0.25239 0.23939 -0.59979 D42 1.52137 0.00543 0.00000 0.23918 0.23585 1.75722 D43 1.92303 -0.00313 0.00000 -0.09666 -0.08857 1.83447 D44 -2.77660 0.00736 0.00000 0.22744 0.21331 -2.56330 D45 -0.41605 0.00436 0.00000 0.21423 0.20976 -0.20629 D46 0.05730 -0.00179 0.00000 0.00014 0.00288 0.06018 D47 -2.53779 0.01943 0.00000 0.25189 0.23739 -2.30041 D48 1.71287 0.00441 0.00000 0.24900 0.22751 1.94038 D49 2.10464 -0.00513 0.00000 -0.03518 -0.02577 2.07887 D50 -0.49046 0.01609 0.00000 0.21657 0.20874 -0.28172 D51 -2.52298 0.00107 0.00000 0.21368 0.19886 -2.32412 D52 -2.23084 -0.00442 0.00000 -0.03330 -0.02221 -2.25305 D53 1.45725 0.01680 0.00000 0.21845 0.21230 1.66955 D54 -0.57527 0.00178 0.00000 0.21556 0.20242 -0.37285 Item Value Threshold Converged? Maximum Force 0.021320 0.000450 NO RMS Force 0.005550 0.000300 NO Maximum Displacement 0.797878 0.001800 NO RMS Displacement 0.131090 0.001200 NO Predicted change in Energy=-2.563934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.101025 0.967356 -0.429721 2 6 0 0.304850 0.944101 -0.662494 3 6 0 1.001975 2.138447 -0.810160 4 6 0 0.312659 3.365550 -0.753291 5 6 0 -1.066466 3.390037 -0.543337 6 6 0 -1.782784 2.182277 -0.388511 7 6 0 -1.763713 -0.353523 -0.381451 8 6 0 0.934808 -0.381198 -0.617624 9 1 0 2.078532 2.121500 -0.971901 10 1 0 0.861709 4.300883 -0.870091 11 1 0 -1.594300 4.343993 -0.503319 12 1 0 -2.861907 2.199874 -0.241456 13 1 0 -2.596818 -0.487222 0.309852 14 1 0 1.618719 -0.407980 0.266288 15 16 0 -0.419088 -1.581382 -0.327936 16 8 0 0.187501 -2.355372 0.761767 17 8 0 -0.705340 -2.448440 -1.454235 18 1 0 -2.252750 -0.519480 -1.385247 19 1 0 1.603484 -0.690085 -1.431340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425205 0.000000 3 C 2.436965 1.390774 0.000000 4 C 2.802594 2.423164 1.408606 0.000000 5 C 2.425590 2.806655 2.432308 1.395230 0.000000 6 C 1.393746 2.442614 2.816841 2.433944 1.412716 7 C 1.478583 2.458001 3.747364 4.275640 3.811378 8 C 2.449188 1.468086 2.527883 3.800473 4.269992 9 H 3.425725 2.151268 1.088771 2.171119 3.418168 10 H 3.893411 3.408984 2.167809 1.090846 2.157375 11 H 3.413271 3.897612 3.420414 2.157854 1.090983 12 H 2.157603 3.432578 3.905993 3.420328 2.175139 13 H 2.213631 3.378434 4.593460 4.943600 4.254767 14 H 3.126177 2.101668 2.832561 4.121269 4.721297 15 S 2.640353 2.648410 4.011121 5.018816 5.018018 16 O 3.757721 3.595665 4.829982 5.919460 6.023741 17 O 3.588016 3.627212 4.936526 5.943915 5.920132 18 H 2.109545 3.034099 4.241289 4.698313 4.171379 19 H 3.326367 2.224440 2.957747 4.309774 4.956267 6 7 8 9 10 6 C 0.000000 7 C 2.535882 0.000000 8 C 3.742887 2.708977 0.000000 9 H 3.905612 4.608387 2.774368 0.000000 10 H 3.422536 5.366107 4.689453 2.498146 0.000000 11 H 2.172953 4.702150 5.360680 4.318419 2.483619 12 H 1.089239 2.783068 4.606352 4.994761 4.321427 13 H 2.876906 1.090797 3.652920 5.505199 6.023256 14 H 4.325323 3.444326 1.117923 2.853561 4.902837 15 S 4.003557 1.821680 1.832319 4.512664 6.044453 16 O 5.078919 3.020196 2.521616 5.159844 6.886453 17 O 4.872391 2.580638 2.768301 5.372797 6.953432 18 H 2.917849 1.128851 3.281599 5.089758 5.762042 19 H 4.561224 3.543100 1.097576 2.888212 5.076907 11 12 13 14 15 11 H 0.000000 12 H 2.504525 0.000000 13 H 5.000693 2.755848 0.000000 14 H 5.787663 5.209099 4.216506 0.000000 15 S 6.043340 4.502526 2.519220 2.425413 0.000000 16 O 7.046755 5.572756 3.383288 2.467027 1.467809 17 O 6.916042 5.265780 3.245930 3.539057 1.449923 18 H 4.986454 3.012344 1.729966 4.210495 2.368092 19 H 6.035643 5.450450 4.551421 1.720975 2.470366 16 17 18 19 16 O 0.000000 17 O 2.390918 0.000000 18 H 3.732960 2.473889 0.000000 19 H 3.096434 2.902241 3.860281 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739623 -0.717757 -0.079186 2 6 0 0.707176 0.694475 0.109907 3 6 0 1.896699 1.412832 0.166909 4 6 0 3.129445 0.739431 0.061836 5 6 0 3.163989 -0.645309 -0.105403 6 6 0 1.960976 -1.383269 -0.168175 7 6 0 -0.571129 -1.400254 -0.030860 8 6 0 -0.628416 1.303860 0.120950 9 1 0 1.871776 2.493733 0.295187 10 1 0 4.061017 1.305144 0.107533 11 1 0 4.122442 -1.160639 -0.183158 12 1 0 1.987421 -2.466247 -0.281755 13 1 0 -0.730491 -2.257203 -0.686665 14 1 0 -0.716165 1.958219 -0.781194 15 16 0 -1.821340 -0.075555 -0.056641 16 8 0 -2.665432 0.484285 -1.118974 17 8 0 -2.618484 -0.337248 1.125880 18 1 0 -0.672097 -1.858685 0.995761 19 1 0 -0.901309 1.994214 0.929414 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5663909 0.6602139 0.5790414 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 339.4392585057 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997968 0.063652 -0.000365 -0.002736 Ang= 7.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764627056017E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-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 0.001419870 0.007634884 -0.003264006 2 6 -0.005777600 0.007986776 0.000521717 3 6 -0.001186402 0.005325513 -0.001018043 4 6 -0.000731285 -0.003517320 0.000476295 5 6 -0.001428518 -0.006581078 0.000495424 6 6 0.004490522 0.004760690 0.000482829 7 6 0.009615366 -0.023679754 -0.000651454 8 6 -0.010898555 -0.016227259 0.010585310 9 1 -0.000048611 0.000845262 -0.000247870 10 1 -0.000054646 -0.001247265 -0.000154455 11 1 0.000003832 -0.001819096 0.000109795 12 1 0.000994852 0.000817811 0.000296575 13 1 0.001678045 0.002595534 0.006321924 14 1 0.002249043 -0.003031097 -0.000761071 15 16 0.040346817 -0.004267285 -0.013864958 16 8 -0.028918835 0.018957285 0.007524011 17 8 -0.006058704 0.007617015 -0.004841303 18 1 -0.002563104 -0.000079329 0.002916832 19 1 -0.003132088 0.003908711 -0.004927550 ------------------------------------------------------------------- Cartesian Forces: Max 0.040346817 RMS 0.009170655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022274997 RMS 0.005275344 Search for a local minimum. Step number 36 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 35 36 DE= -3.59D-02 DEPred=-2.56D-02 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.0454D+00 3.0009D+00 Trust test= 1.40D+00 RLast= 1.00D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10023 0.01499 0.01624 0.01681 0.01920 Eigenvalues --- 0.02089 0.02126 0.02133 0.02188 0.02219 Eigenvalues --- 0.02245 0.03305 0.03623 0.05794 0.06120 Eigenvalues --- 0.06753 0.07655 0.08417 0.09944 0.10647 Eigenvalues --- 0.10749 0.13990 0.15994 0.16000 0.16016 Eigenvalues --- 0.17217 0.19715 0.22002 0.22584 0.24353 Eigenvalues --- 0.24878 0.26714 0.33655 0.33660 0.33804 Eigenvalues --- 0.33841 0.35401 0.36785 0.37240 0.37343 Eigenvalues --- 0.37683 0.38845 0.41621 0.42133 0.45518 Eigenvalues --- 0.46770 0.47001 0.47767 0.54734 0.71312 Eigenvalues --- 1.42704 RFO step: Lambda=-1.07714066D-01 EMin=-1.00226976D-01 I= 1 Eig= -1.00D-01 Dot1= 1.63D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.63D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.15D-04. Quartic linear search produced a step of 0.37921. Iteration 1 RMS(Cart)= 0.08578149 RMS(Int)= 0.02869809 Iteration 2 RMS(Cart)= 0.03115246 RMS(Int)= 0.01150261 Iteration 3 RMS(Cart)= 0.00201697 RMS(Int)= 0.01132572 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.01132564 Iteration 5 RMS(Cart)= 0.00000289 RMS(Int)= 0.01132564 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.01132564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69325 -0.00467 0.00738 0.05437 0.06066 2.75391 R2 2.63380 -0.00299 0.00203 0.02482 0.02689 2.66069 R3 2.79412 0.00353 0.00162 0.02195 0.02689 2.82101 R4 2.62818 0.00112 -0.00092 0.02274 0.02158 2.64977 R5 2.77428 0.00889 -0.00650 0.03303 0.02598 2.80026 R6 2.66188 -0.00516 0.00901 0.03556 0.04452 2.70640 R7 2.05748 -0.00002 0.00172 0.00791 0.00963 2.06711 R8 2.63660 -0.00224 -0.00111 0.01390 0.01297 2.64957 R9 2.06140 -0.00108 0.00114 0.00236 0.00350 2.06490 R10 2.66965 -0.00881 0.01255 0.03560 0.04838 2.71803 R11 2.06166 -0.00159 0.00136 0.00229 0.00364 2.06530 R12 2.05836 -0.00093 0.00202 0.00776 0.00978 2.06814 R13 2.06131 0.00241 -0.01046 0.00158 -0.00888 2.05243 R14 3.44248 -0.01652 -0.03164 -0.03110 -0.06396 3.37852 R15 2.13322 -0.00147 0.00506 0.00574 0.01080 2.14402 R16 2.11257 0.00085 -0.00013 0.01405 0.01392 2.12649 R17 3.46258 -0.01385 -0.04074 -0.16778 -0.20889 3.25369 R18 2.07412 0.00064 -0.00254 0.00687 0.00433 2.07845 R19 2.77376 -0.01636 0.01878 -0.01634 0.00244 2.77620 R20 2.73996 0.00040 -0.00760 -0.03628 -0.04387 2.69608 A1 2.09621 0.00076 -0.00227 -0.00034 -0.00315 2.09306 A2 2.01847 -0.00296 0.01070 -0.02869 -0.01663 2.00184 A3 2.16340 0.00225 -0.00914 0.02556 0.01518 2.17857 A4 2.09183 -0.00044 -0.00048 0.00076 0.00148 2.09331 A5 2.01864 -0.00359 0.00891 -0.01089 -0.00483 2.01381 A6 2.16929 0.00391 -0.00901 0.00940 0.00206 2.17135 A7 2.09270 -0.00188 0.00369 -0.00696 -0.00388 2.08882 A8 2.09213 0.00182 -0.00080 0.01803 0.01753 2.10965 A9 2.09836 0.00006 -0.00288 -0.01107 -0.01365 2.08471 A10 2.10027 0.00057 -0.00158 0.00658 0.00482 2.10509 A11 2.09016 -0.00091 -0.00102 -0.01178 -0.01271 2.07745 A12 2.09275 0.00034 0.00259 0.00522 0.00790 2.10065 A13 2.09750 0.00133 -0.00200 0.00647 0.00457 2.10207 A14 2.09335 0.00025 0.00222 0.00434 0.00651 2.09986 A15 2.09232 -0.00159 -0.00023 -0.01082 -0.01111 2.08121 A16 2.08744 -0.00033 0.00268 -0.00707 -0.00440 2.08304 A17 2.09750 0.00100 0.00005 0.01476 0.01482 2.11232 A18 2.09824 -0.00067 -0.00274 -0.00768 -0.01041 2.08783 A19 2.06292 -0.00127 0.01604 0.04488 0.05321 2.11613 A20 1.84655 0.00288 -0.03747 -0.02364 -0.06530 1.78125 A21 1.87179 -0.00197 -0.00523 -0.05928 -0.05232 1.81947 A22 2.05163 -0.00165 0.03104 -0.01022 0.02805 2.07967 A23 1.78714 0.00077 -0.00158 -0.00418 -0.00642 1.78072 A24 1.82017 0.00124 -0.00454 0.04940 0.03743 1.85761 A25 1.88421 -0.00111 -0.00014 -0.06167 -0.05099 1.83322 A26 1.85362 0.00060 -0.03011 0.00093 -0.03311 1.82051 A27 2.08612 -0.00058 0.01809 0.00659 0.01658 2.10270 A28 1.88740 0.00108 0.00923 -0.00160 0.00349 1.89089 A29 1.77903 0.00081 -0.00847 0.01023 0.00046 1.77949 A30 1.96387 -0.00068 0.01272 0.03921 0.05656 2.02043 A31 1.67022 0.00310 0.04537 0.05646 0.11070 1.78092 A32 2.32166 -0.02227 -0.10374 -0.16490 -0.31270 2.00895 A33 1.80753 -0.00314 0.06132 -0.09983 -0.02530 1.78223 A34 1.72886 0.00835 0.05087 0.19210 0.30688 2.03574 A35 1.99848 0.00065 -0.12885 -0.01177 -0.14547 1.85301 A36 1.92085 0.01412 0.01564 0.06416 0.05387 1.97473 D1 0.03230 -0.00077 -0.00214 0.02282 0.01746 0.04977 D2 3.08882 -0.00193 -0.01067 0.01424 0.00290 3.09172 D3 3.06972 -0.00011 -0.01052 -0.01099 -0.02051 3.04921 D4 -0.15695 -0.00128 -0.01905 -0.01957 -0.03508 -0.19202 D5 -0.02918 0.00080 0.00118 -0.01939 -0.01569 -0.04487 D6 3.10851 0.00057 0.00030 -0.01576 -0.01339 3.09511 D7 -3.05752 0.00042 0.00927 0.02091 0.02850 -3.02902 D8 0.08017 0.00019 0.00839 0.02455 0.03079 0.11096 D9 2.52980 -0.00067 0.03694 0.02865 0.05690 2.58670 D10 0.18766 -0.00004 0.01444 0.02662 0.03546 0.22312 D11 -1.74755 -0.00188 0.04061 0.00624 0.03942 -1.70813 D12 -0.72046 -0.00010 0.02863 -0.00853 0.01543 -0.70503 D13 -3.06260 0.00052 0.00613 -0.01056 -0.00601 -3.06861 D14 1.28538 -0.00131 0.03231 -0.03094 -0.00205 1.28333 D15 -0.02000 0.00018 0.00100 -0.01237 -0.00934 -0.02933 D16 3.12433 -0.00012 0.00048 -0.00987 -0.00782 3.11651 D17 -3.06875 0.00186 0.00959 -0.00192 0.00698 -3.06178 D18 0.07557 0.00156 0.00907 0.00058 0.00849 0.08406 D19 -1.98007 0.00188 0.01465 0.03093 0.04041 -1.93965 D20 0.04078 0.00290 0.00963 -0.00001 0.00707 0.04784 D21 2.28416 0.00205 0.01453 0.06171 0.06942 2.35357 D22 1.07221 0.00040 0.00609 0.02138 0.02506 1.09727 D23 3.09306 0.00142 0.00107 -0.00956 -0.00829 3.08476 D24 -0.94675 0.00056 0.00597 0.05217 0.05406 -0.89269 D25 0.00509 0.00039 0.00098 -0.00083 0.00005 0.00514 D26 -3.14087 0.00003 -0.00013 0.00558 0.00496 -3.13590 D27 -3.13924 0.00070 0.00150 -0.00330 -0.00140 -3.14064 D28 -0.00201 0.00034 0.00040 0.00311 0.00352 0.00150 D29 -0.00203 -0.00037 -0.00188 0.00407 0.00154 -0.00049 D30 -3.13850 -0.00036 -0.00088 0.00801 0.00662 -3.13187 D31 -3.13926 -0.00001 -0.00077 -0.00230 -0.00339 3.14054 D32 0.00746 0.00001 0.00023 0.00163 0.00170 0.00916 D33 0.01424 -0.00025 0.00084 0.00623 0.00657 0.02081 D34 -3.12345 -0.00003 0.00171 0.00254 0.00426 -3.11919 D35 -3.13248 -0.00025 -0.00016 0.00234 0.00159 -3.13089 D36 0.01302 -0.00003 0.00072 -0.00135 -0.00072 0.01229 D37 -0.13697 0.00122 -0.00871 -0.02928 -0.03792 -0.17489 D38 1.74845 0.00719 0.10576 0.23481 0.29873 2.04718 D39 -2.17772 0.00028 0.10442 -0.01160 0.08830 -2.08943 D40 -2.48521 0.00165 -0.02369 -0.06115 -0.07374 -2.55895 D41 -0.59979 0.00762 0.09078 0.20294 0.26291 -0.33688 D42 1.75722 0.00071 0.08944 -0.04347 0.05247 1.80970 D43 1.83447 0.00069 -0.03359 -0.08408 -0.10713 1.72734 D44 -2.56330 0.00665 0.08089 0.18001 0.22952 -2.33377 D45 -0.20629 -0.00025 0.07954 -0.06640 0.01909 -0.18720 D46 0.06018 -0.00226 0.00109 0.01754 0.02073 0.08092 D47 -2.30041 0.01774 0.09002 0.11524 0.17660 -2.12380 D48 1.94038 -0.00405 0.08628 -0.06911 0.00061 1.94099 D49 2.07887 -0.00272 -0.00977 -0.05408 -0.05181 2.02706 D50 -0.28172 0.01728 0.07915 0.04363 0.10406 -0.17766 D51 -2.32412 -0.00451 0.07541 -0.14072 -0.07194 -2.39605 D52 -2.25305 -0.00147 -0.00842 -0.02238 -0.01821 -2.27126 D53 1.66955 0.01853 0.08051 0.07532 0.13766 1.80720 D54 -0.37285 -0.00326 0.07676 -0.10903 -0.03834 -0.41119 Item Value Threshold Converged? Maximum Force 0.022275 0.000450 NO RMS Force 0.005275 0.000300 NO Maximum Displacement 0.762423 0.001800 NO RMS Displacement 0.101337 0.001200 NO Predicted change in Energy=-8.968057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104866 0.939292 -0.391354 2 6 0 0.322134 0.920615 -0.686415 3 6 0 1.016928 2.126321 -0.858718 4 6 0 0.310440 3.369548 -0.779005 5 6 0 -1.068121 3.392313 -0.524228 6 6 0 -1.795335 2.165236 -0.339283 7 6 0 -1.751618 -0.405614 -0.353526 8 6 0 0.960641 -0.416133 -0.651086 9 1 0 2.092570 2.130867 -1.057510 10 1 0 0.861427 4.302528 -0.920276 11 1 0 -1.604061 4.343439 -0.473424 12 1 0 -2.874819 2.197592 -0.162060 13 1 0 -2.590677 -0.608901 0.305460 14 1 0 1.636268 -0.393249 0.248512 15 16 0 -0.337649 -1.499364 -0.326150 16 8 0 -0.215956 -2.330716 0.878963 17 8 0 -0.526112 -2.262219 -1.516958 18 1 0 -2.223956 -0.517265 -1.379035 19 1 0 1.652805 -0.724953 -1.448112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457305 0.000000 3 C 2.475777 1.402196 0.000000 4 C 2.838928 2.450711 1.432164 0.000000 5 C 2.456891 2.840494 2.462122 1.402092 0.000000 6 C 1.407977 2.480576 2.860096 2.465363 1.438319 7 C 1.492814 2.483978 3.785599 4.322611 3.862713 8 C 2.484141 1.481835 2.551539 3.843242 4.316969 9 H 3.476666 2.176434 1.093867 2.188123 3.444648 10 H 3.931592 3.432617 2.182624 1.092700 2.169907 11 H 3.441533 3.933359 3.454511 2.169598 1.092911 12 H 2.183719 3.482259 3.954251 3.449635 2.196061 13 H 2.256122 3.436234 4.674565 5.041885 4.360765 14 H 3.114307 2.080210 2.820952 4.119739 4.716071 15 S 2.557327 2.534049 3.906929 4.932688 4.949882 16 O 3.618953 3.648439 4.940113 5.959779 5.953838 17 O 3.442618 3.397022 4.698248 5.741185 5.766543 18 H 2.085530 3.004962 4.214570 4.678730 4.165507 19 H 3.389867 2.249169 2.980183 4.360572 5.020844 6 7 8 9 10 6 C 0.000000 7 C 2.571261 0.000000 8 C 3.788943 2.728553 0.000000 9 H 3.953838 4.659090 2.816674 0.000000 10 H 3.458894 5.414407 4.727374 2.500131 0.000000 11 H 2.190695 4.752857 5.409509 4.347610 2.505988 12 H 1.094413 2.841640 4.667061 5.047894 4.354903 13 H 2.957043 1.086098 3.682933 5.594356 6.127118 14 H 4.320561 3.440985 1.125288 2.878379 4.900690 15 S 3.943896 1.787834 1.721781 4.429383 5.954218 16 O 4.918552 2.753781 2.718650 5.383767 6.956863 17 O 4.753968 2.510463 2.523530 5.134958 6.736260 18 H 2.908714 1.134565 3.268301 5.074286 5.741119 19 H 4.633828 3.590292 1.099869 2.915763 5.116684 11 12 13 14 15 11 H 0.000000 12 H 2.513252 0.000000 13 H 5.109378 2.859320 0.000000 14 H 5.784214 5.218327 4.232826 0.000000 15 S 5.980288 4.486830 2.503596 2.334540 0.000000 16 O 6.949830 5.353396 2.988788 2.753540 1.469100 17 O 6.773895 5.219395 3.212024 3.359438 1.426706 18 H 4.983056 3.045505 1.726386 4.191136 2.373023 19 H 6.102933 5.540269 4.592997 1.728824 2.412553 16 17 18 19 16 O 0.000000 17 O 2.416884 0.000000 18 H 3.524092 2.438557 0.000000 19 H 3.389103 2.667509 3.882934 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680284 -0.737325 -0.030192 2 6 0 0.671526 0.717695 0.050919 3 6 0 1.881263 1.426580 0.037881 4 6 0 3.121237 0.712201 -0.018853 5 6 0 3.136413 -0.688959 -0.067658 6 6 0 1.904735 -1.431714 -0.060874 7 6 0 -0.659764 -1.378339 0.117681 8 6 0 -0.668920 1.348090 0.010421 9 1 0 1.891681 2.519786 0.074477 10 1 0 4.057772 1.275121 -0.023081 11 1 0 4.085694 -1.229478 -0.101692 12 1 0 1.932592 -2.525637 -0.078072 13 1 0 -0.900564 -2.305145 -0.394818 14 1 0 -0.710245 1.882881 -0.978803 15 16 0 -1.762477 0.019374 -0.045943 16 8 0 -2.672626 -0.036256 -1.197806 17 8 0 -2.443493 0.011829 1.207712 18 1 0 -0.700046 -1.693150 1.206951 19 1 0 -0.928954 2.151677 0.714935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5215556 0.6788946 0.5979038 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 340.4878492469 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997256 0.073859 -0.004312 0.002774 Ang= 8.49 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) = -0.791285265991E-01 A.U. after 18 cycles NFock= 17 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 0.004126099 0.023728601 -0.007293232 2 6 -0.014820909 0.028992943 0.001050454 3 6 -0.019106390 0.003710599 0.002191100 4 6 -0.005995266 -0.018809503 0.001859606 5 6 0.003112738 -0.023355201 0.000251693 6 6 0.024839124 0.002426920 -0.002195310 7 6 0.017005453 0.011623279 -0.012823034 8 6 0.016382020 0.013749413 0.034621743 9 1 -0.004525542 -0.000343857 0.000395894 10 1 -0.001593896 -0.003001952 0.000348238 11 1 0.001350267 -0.003639943 0.000096917 12 1 0.005556887 -0.000626489 -0.000278957 13 1 0.002137263 0.003140734 0.008550207 14 1 0.007913275 -0.001380323 -0.002001788 15 16 -0.032553234 -0.045168233 0.010255800 16 8 0.003805992 0.026484922 -0.005477347 17 8 -0.000405856 -0.017985148 -0.026727574 18 1 -0.003342004 -0.003719376 0.004903947 19 1 -0.003886018 0.004172612 -0.007728356 ------------------------------------------------------------------- Cartesian Forces: Max 0.045168233 RMS 0.014057752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031978529 RMS 0.008529381 Search for a local minimum. Step number 37 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 37 ITU= 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01515 0.01637 0.01792 0.02085 0.02125 Eigenvalues --- 0.02134 0.02190 0.02217 0.02230 0.02341 Eigenvalues --- 0.02879 0.03791 0.05889 0.06188 0.06578 Eigenvalues --- 0.07624 0.08204 0.09162 0.10015 0.10622 Eigenvalues --- 0.11219 0.13937 0.15994 0.16000 0.16018 Eigenvalues --- 0.16808 0.19882 0.22002 0.22557 0.24226 Eigenvalues --- 0.24841 0.26786 0.33655 0.33660 0.33804 Eigenvalues --- 0.33880 0.35412 0.36914 0.37243 0.37495 Eigenvalues --- 0.37725 0.38869 0.41592 0.42165 0.45476 Eigenvalues --- 0.46875 0.47041 0.47781 0.61292 0.70800 Eigenvalues --- 1.39527 RFO step: Lambda=-2.13075354D-02 EMin= 1.51510285D-02 Quartic linear search produced a step of -0.42668. Iteration 1 RMS(Cart)= 0.04562000 RMS(Int)= 0.00472137 Iteration 2 RMS(Cart)= 0.00442591 RMS(Int)= 0.00323585 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00323584 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00323584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75391 -0.02486 -0.02588 -0.02795 -0.05602 2.69789 R2 2.66069 -0.02828 -0.01147 -0.01973 -0.03121 2.62948 R3 2.82101 -0.00154 -0.01147 0.02047 0.00832 2.82933 R4 2.64977 -0.02225 -0.00921 -0.00686 -0.01618 2.63359 R5 2.80026 0.00887 -0.01109 0.03801 0.02520 2.82546 R6 2.70640 -0.02601 -0.01899 -0.03973 -0.05872 2.64768 R7 2.06711 -0.00452 -0.00411 -0.00487 -0.00898 2.05813 R8 2.64957 -0.02052 -0.00553 -0.00607 -0.01148 2.63809 R9 2.06490 -0.00341 -0.00149 -0.00316 -0.00465 2.06025 R10 2.71803 -0.03072 -0.02064 -0.05300 -0.07353 2.64450 R11 2.06530 -0.00383 -0.00155 -0.00484 -0.00639 2.05891 R12 2.06814 -0.00554 -0.00417 -0.00648 -0.01065 2.05749 R13 2.05243 0.00295 0.00379 0.04268 0.04647 2.09890 R14 3.37852 -0.00179 0.02729 -0.04456 -0.01484 3.36367 R15 2.14402 -0.00268 -0.00461 0.01484 0.01024 2.15425 R16 2.12649 0.00312 -0.00594 0.01569 0.00975 2.13624 R17 3.25369 0.02595 0.08913 0.13602 0.22635 3.48005 R18 2.07845 0.00198 -0.00185 -0.00131 -0.00316 2.07529 R19 2.77620 -0.01917 -0.00104 -0.10626 -0.10730 2.66889 R20 2.69608 0.03198 0.01872 0.05688 0.07560 2.77168 A1 2.09306 -0.00005 0.00134 0.01013 0.01157 2.10463 A2 2.00184 0.00276 0.00709 -0.01344 -0.00734 1.99450 A3 2.17857 -0.00245 -0.00648 0.00379 -0.00176 2.17681 A4 2.09331 -0.00004 -0.00063 -0.00837 -0.00856 2.08475 A5 2.01381 -0.00030 0.00206 -0.01094 -0.01067 2.00314 A6 2.17135 0.00029 -0.00088 0.01952 0.01996 2.19131 A7 2.08882 -0.00106 0.00166 -0.00338 -0.00216 2.08666 A8 2.10965 0.00021 -0.00748 -0.00342 -0.01069 2.09897 A9 2.08471 0.00085 0.00582 0.00682 0.01285 2.09756 A10 2.10509 -0.00090 -0.00206 0.00385 0.00159 2.10668 A11 2.07745 0.00028 0.00542 0.00588 0.01140 2.08884 A12 2.10065 0.00062 -0.00337 -0.00973 -0.01301 2.08765 A13 2.10207 0.00045 -0.00195 0.00247 0.00043 2.10250 A14 2.09986 0.00045 -0.00278 -0.00622 -0.00896 2.09091 A15 2.08121 -0.00090 0.00474 0.00371 0.00849 2.08971 A16 2.08304 0.00167 0.00188 -0.00376 -0.00209 2.08094 A17 2.11232 -0.00134 -0.00632 -0.00309 -0.00931 2.10300 A18 2.08783 -0.00032 0.00444 0.00685 0.01139 2.09922 A19 2.11613 -0.00831 -0.02270 -0.08038 -0.10322 2.01291 A20 1.78125 0.01159 0.02786 0.06747 0.09960 1.88085 A21 1.81947 0.00153 0.02232 -0.01572 0.00065 1.82012 A22 2.07967 -0.00414 -0.01197 -0.00236 -0.01532 2.06435 A23 1.78072 0.00173 0.00274 0.01015 0.01312 1.79384 A24 1.85761 -0.00201 -0.01597 0.02676 0.01028 1.86789 A25 1.83322 0.00086 0.02175 -0.01555 0.00431 1.83753 A26 1.82051 0.00300 0.01413 0.01799 0.03340 1.85391 A27 2.10270 -0.00494 -0.00708 -0.04544 -0.05132 2.05138 A28 1.89089 0.00520 -0.00149 -0.00850 -0.00950 1.88139 A29 1.77949 -0.00036 -0.00020 0.05142 0.05199 1.83149 A30 2.02043 -0.00242 -0.02413 0.00047 -0.02472 1.99571 A31 1.78092 -0.01617 -0.04723 -0.06188 -0.11243 1.66849 A32 2.00895 0.00484 0.13342 -0.14309 -0.01028 1.99868 A33 1.78223 0.00800 0.01079 0.05908 0.06526 1.84749 A34 2.03574 -0.00735 -0.13094 0.06055 -0.09394 1.94180 A35 1.85301 0.00805 0.06207 -0.09345 -0.02859 1.82443 A36 1.97473 0.00329 -0.02299 0.16044 0.14740 2.12213 D1 0.04977 -0.00196 -0.00745 -0.02637 -0.03330 0.01647 D2 3.09172 -0.00245 -0.00124 -0.02294 -0.02418 3.06754 D3 3.04921 -0.00022 0.00875 -0.02262 -0.01426 3.03495 D4 -0.19202 -0.00071 0.01497 -0.01919 -0.00514 -0.19716 D5 -0.04487 0.00173 0.00669 0.01696 0.02332 -0.02154 D6 3.09511 0.00152 0.00571 0.01253 0.01798 3.11309 D7 -3.02902 -0.00067 -0.01216 0.01421 0.00250 -3.02652 D8 0.11096 -0.00088 -0.01314 0.00978 -0.00284 0.10812 D9 2.58670 -0.00287 -0.02428 0.00696 -0.01623 2.57046 D10 0.22312 -0.00160 -0.01513 0.01148 -0.00175 0.22137 D11 -1.70813 -0.00400 -0.01682 -0.03610 -0.05148 -1.75961 D12 -0.70503 -0.00079 -0.00658 0.01140 0.00493 -0.70010 D13 -3.06861 0.00049 0.00256 0.01592 0.01941 -3.04919 D14 1.28333 -0.00191 0.00087 -0.03166 -0.03032 1.25301 D15 -0.02933 0.00087 0.00398 0.01736 0.02092 -0.00841 D16 3.11651 0.00055 0.00334 0.01366 0.01664 3.13315 D17 -3.06178 0.00144 -0.00298 0.01564 0.01283 -3.04894 D18 0.08406 0.00112 -0.00362 0.01193 0.00855 0.09261 D19 -1.93965 -0.00231 -0.01724 0.03859 0.02202 -1.91763 D20 0.04784 0.00502 -0.00301 0.03029 0.02718 0.07502 D21 2.35357 0.00024 -0.02962 0.00959 -0.01864 2.33494 D22 1.09727 -0.00285 -0.01069 0.04028 0.02978 1.12705 D23 3.08476 0.00448 0.00354 0.03198 0.03495 3.11971 D24 -0.89269 -0.00029 -0.02306 0.01128 -0.01087 -0.90356 D25 0.00514 0.00041 -0.00002 0.00088 0.00079 0.00592 D26 -3.13590 -0.00016 -0.00212 -0.00365 -0.00577 3.14151 D27 -3.14064 0.00073 0.00060 0.00451 0.00501 -3.13563 D28 0.00150 0.00015 -0.00150 -0.00003 -0.00155 -0.00004 D29 -0.00049 -0.00060 -0.00066 -0.01016 -0.01070 -0.01119 D30 -3.13187 -0.00070 -0.00283 -0.00505 -0.00771 -3.13959 D31 3.14054 -0.00002 0.00144 -0.00556 -0.00414 3.13640 D32 0.00916 -0.00012 -0.00072 -0.00045 -0.00116 0.00800 D33 0.02081 -0.00047 -0.00280 0.00072 -0.00189 0.01892 D34 -3.11919 -0.00027 -0.00182 0.00510 0.00346 -3.11574 D35 -3.13089 -0.00037 -0.00068 -0.00439 -0.00497 -3.13586 D36 0.01229 -0.00016 0.00031 -0.00001 0.00038 0.01267 D37 -0.17489 0.00648 0.01618 0.01243 0.02600 -0.14889 D38 2.04718 -0.01199 -0.12746 -0.04672 -0.16402 1.88316 D39 -2.08943 0.00038 -0.03767 0.11303 0.07559 -2.01383 D40 -2.55895 0.01029 0.03146 0.06164 0.08806 -2.47089 D41 -0.33688 -0.00817 -0.11218 0.00250 -0.10196 -0.43883 D42 1.80970 0.00419 -0.02239 0.16225 0.13766 1.94736 D43 1.72734 0.01196 0.04571 0.03002 0.07257 1.79991 D44 -2.33377 -0.00651 -0.09793 -0.02912 -0.11745 -2.45122 D45 -0.18720 0.00586 -0.00814 0.13063 0.12217 -0.06503 D46 0.08092 -0.00677 -0.00885 -0.02548 -0.03263 0.04829 D47 -2.12380 0.00427 -0.07535 0.16835 0.09437 -2.02943 D48 1.94099 -0.00152 -0.00026 -0.01282 -0.00780 1.93319 D49 2.02706 -0.00233 0.02211 -0.03825 -0.01635 2.01071 D50 -0.17766 0.00872 -0.04440 0.15558 0.11065 -0.06702 D51 -2.39605 0.00292 0.03069 -0.02560 0.00847 -2.38758 D52 -2.27126 -0.00067 0.00777 0.02057 0.02780 -2.24345 D53 1.80720 0.01037 -0.05874 0.21440 0.15480 1.96201 D54 -0.41119 0.00458 0.01636 0.03323 0.05263 -0.35856 Item Value Threshold Converged? Maximum Force 0.031979 0.000450 NO RMS Force 0.008529 0.000300 NO Maximum Displacement 0.206870 0.001800 NO RMS Displacement 0.047143 0.001200 NO Predicted change in Energy=-1.995230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070801 0.957325 -0.406738 2 6 0 0.329671 0.942276 -0.683631 3 6 0 1.005247 2.147675 -0.864817 4 6 0 0.298947 3.354929 -0.782734 5 6 0 -1.071081 3.362433 -0.514727 6 6 0 -1.765746 2.160769 -0.336421 7 6 0 -1.706744 -0.397768 -0.375732 8 6 0 0.964173 -0.410561 -0.631026 9 1 0 2.075070 2.151988 -1.068850 10 1 0 0.825424 4.299104 -0.924067 11 1 0 -1.606144 4.309709 -0.456003 12 1 0 -2.838658 2.169194 -0.151413 13 1 0 -2.551012 -0.510294 0.337136 14 1 0 1.617121 -0.397748 0.291691 15 16 0 -0.402861 -1.608835 -0.336561 16 8 0 -0.249870 -2.265303 0.904521 17 8 0 -0.513283 -2.357247 -1.593116 18 1 0 -2.218850 -0.491439 -1.389897 19 1 0 1.639443 -0.686872 -1.451817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427662 0.000000 3 C 2.436544 1.393635 0.000000 4 C 2.786771 2.414883 1.401092 0.000000 5 C 2.407532 2.801392 2.430913 1.396016 0.000000 6 C 1.391463 2.448684 2.820953 2.426556 1.399410 7 C 1.497217 2.457133 3.751449 4.274480 3.816084 8 C 2.462222 1.495168 2.569225 3.826807 4.288504 9 H 3.429594 2.158289 1.089114 2.164149 3.416211 10 H 3.876956 3.401746 2.159744 1.090238 2.154447 11 H 3.395217 3.890861 3.414803 2.155859 1.089528 12 H 2.158503 3.439025 3.909605 3.413078 2.163364 13 H 2.213205 3.383823 4.599615 4.931158 4.232479 14 H 3.090138 2.098676 2.862006 4.120019 4.692089 15 S 2.652592 2.676794 4.046380 5.032948 5.019141 16 O 3.574725 3.625832 4.917341 5.893644 5.861746 17 O 3.564366 3.524852 4.809435 5.826267 5.847119 18 H 2.093689 3.008207 4.199456 4.637079 4.115292 19 H 3.337814 2.227046 2.963347 4.310540 4.962051 6 7 8 9 10 6 C 0.000000 7 C 2.559519 0.000000 8 C 3.761780 2.683120 0.000000 9 H 3.910038 4.613434 2.827090 0.000000 10 H 3.410567 5.364061 4.720812 2.488511 0.000000 11 H 2.158174 4.709235 5.377556 4.310763 2.476231 12 H 1.088779 2.814399 4.620247 4.998671 4.308017 13 H 2.864419 1.110690 3.647438 5.519526 6.010096 14 H 4.287694 3.390211 1.130448 2.926079 4.915818 15 S 4.008413 1.779980 1.841562 4.562913 6.062804 16 O 4.840241 2.692437 2.696641 5.367680 6.898654 17 O 4.853907 2.597292 2.626419 5.225669 6.822519 18 H 2.889519 1.139982 3.273234 5.052576 5.695077 19 H 4.576951 3.526827 1.098197 2.897509 5.079478 11 12 13 14 15 11 H 0.000000 12 H 2.488709 0.000000 13 H 4.975366 2.738809 0.000000 14 H 5.754010 5.161346 4.169900 0.000000 15 S 6.040804 4.498988 2.505037 2.437573 0.000000 16 O 6.849911 5.242288 2.949108 2.710900 1.412317 17 O 6.850961 5.289096 3.359977 3.454092 1.466711 18 H 4.929360 2.999496 1.758787 4.189414 2.378215 19 H 6.040803 5.468231 4.559764 1.767459 2.502962 16 17 18 19 16 O 0.000000 17 O 2.513171 0.000000 18 H 3.505400 2.536039 0.000000 19 H 3.407826 2.728433 3.863736 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713194 -0.700541 -0.015981 2 6 0 0.716964 0.726186 0.035562 3 6 0 1.932152 1.408482 0.037964 4 6 0 3.131230 0.684717 0.000054 5 6 0 3.120504 -0.710461 -0.047129 6 6 0 1.909175 -1.411190 -0.043876 7 6 0 -0.642608 -1.318266 0.131923 8 6 0 -0.635432 1.359359 -0.039561 9 1 0 1.950378 2.497000 0.069054 10 1 0 4.083033 1.216399 0.001783 11 1 0 4.061731 -1.258571 -0.074311 12 1 0 1.904768 -2.499887 -0.056454 13 1 0 -0.798081 -2.263439 -0.430311 14 1 0 -0.675163 1.857812 -1.053405 15 16 0 -1.851422 -0.023644 -0.044298 16 8 0 -2.578794 -0.061773 -1.254304 17 8 0 -2.525557 0.074583 1.254600 18 1 0 -0.678003 -1.662285 1.218181 19 1 0 -0.862167 2.159085 0.678119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5195031 0.6651053 0.5928362 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 340.0970555580 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008417 0.004081 0.001834 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906935948252E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9974 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 0.005678095 -0.008776027 -0.005035357 2 6 -0.005598968 -0.006045017 0.002852189 3 6 0.001357450 -0.003822564 -0.000486345 4 6 -0.000992860 0.002003305 0.000473465 5 6 0.002010119 0.002824310 -0.000890059 6 6 -0.001432458 -0.003164597 0.001554775 7 6 -0.009827034 0.001659115 -0.009609597 8 6 -0.007013834 -0.004438065 0.030044129 9 1 -0.000314781 -0.000009631 -0.000203927 10 1 0.000217489 -0.000535675 -0.000245107 11 1 -0.000123207 -0.000158080 0.000270137 12 1 0.000309804 0.000035047 0.000480079 13 1 0.008670773 0.000536571 0.000334286 14 1 0.000439867 -0.003244259 -0.008501530 15 16 0.013206337 0.034511981 -0.057244313 16 8 0.000869182 -0.010798790 0.022268873 17 8 -0.001373211 -0.000195958 0.018306869 18 1 -0.000662470 -0.002360072 0.007948958 19 1 -0.005420292 0.001978406 -0.002317525 ------------------------------------------------------------------- Cartesian Forces: Max 0.057244313 RMS 0.011303780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024682503 RMS 0.004480401 Search for a local minimum. Step number 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 37 38 DE= -1.16D-02 DEPred=-2.00D-02 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 5.0454D+00 1.7242D+00 Trust test= 5.80D-01 RLast= 5.75D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01538 0.01637 0.01756 0.02085 0.02126 Eigenvalues --- 0.02133 0.02188 0.02216 0.02227 0.02300 Eigenvalues --- 0.03143 0.04168 0.05922 0.06115 0.06989 Eigenvalues --- 0.07956 0.07996 0.08837 0.10010 0.10864 Eigenvalues --- 0.11216 0.14382 0.15994 0.16000 0.16016 Eigenvalues --- 0.16897 0.21282 0.22002 0.22566 0.24363 Eigenvalues --- 0.25107 0.27097 0.33655 0.33658 0.33805 Eigenvalues --- 0.33853 0.35344 0.36931 0.37110 0.37403 Eigenvalues --- 0.37626 0.38845 0.41569 0.42392 0.45238 Eigenvalues --- 0.46170 0.47304 0.47764 0.60554 0.74777 Eigenvalues --- 1.42379 RFO step: Lambda=-8.55908263D-03 EMin= 1.53793991D-02 Quartic linear search produced a step of -0.24206. Iteration 1 RMS(Cart)= 0.03040530 RMS(Int)= 0.00179556 Iteration 2 RMS(Cart)= 0.00174694 RMS(Int)= 0.00098681 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00098681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69789 -0.00569 0.01356 -0.02070 -0.00724 2.69065 R2 2.62948 -0.00025 0.00755 -0.01470 -0.00713 2.62235 R3 2.82933 -0.00702 -0.00201 -0.01356 -0.01597 2.81336 R4 2.63359 -0.00180 0.00392 -0.01149 -0.00753 2.62606 R5 2.82546 -0.00800 -0.00610 -0.00856 -0.01452 2.81094 R6 2.64768 0.00120 0.01421 -0.02031 -0.00612 2.64156 R7 2.05813 -0.00027 0.00217 -0.00417 -0.00199 2.05613 R8 2.63809 -0.00052 0.00278 -0.01124 -0.00852 2.62957 R9 2.06025 -0.00033 0.00113 -0.00304 -0.00192 2.05833 R10 2.64450 0.00324 0.01780 -0.02092 -0.00316 2.64134 R11 2.05891 -0.00006 0.00155 -0.00292 -0.00137 2.05754 R12 2.05749 -0.00022 0.00258 -0.00501 -0.00243 2.05506 R13 2.09890 -0.00643 -0.01125 -0.01395 -0.02520 2.07370 R14 3.36367 -0.00569 0.00359 -0.01566 -0.01206 3.35161 R15 2.15425 -0.00658 -0.00248 -0.02208 -0.02456 2.12969 R16 2.13624 -0.00672 -0.00236 -0.01801 -0.02037 2.11587 R17 3.48005 -0.02126 -0.05479 -0.00222 -0.05669 3.42336 R18 2.07529 -0.00210 0.00076 -0.00512 -0.00435 2.07094 R19 2.66889 0.02468 0.02597 0.04209 0.06806 2.73696 R20 2.77168 -0.01548 -0.01830 0.02843 0.01013 2.78181 A1 2.10463 -0.00010 -0.00280 -0.00391 -0.00720 2.09743 A2 1.99450 0.00130 0.00178 0.02185 0.02335 2.01785 A3 2.17681 -0.00101 0.00043 -0.01115 -0.01125 2.16556 A4 2.08475 0.00206 0.00207 0.00128 0.00302 2.08777 A5 2.00314 0.00154 0.00258 0.01108 0.01421 2.01735 A6 2.19131 -0.00364 -0.00483 -0.01048 -0.01571 2.17560 A7 2.08666 0.00000 0.00052 0.00213 0.00264 2.08930 A8 2.09897 0.00000 0.00259 -0.00304 -0.00046 2.09850 A9 2.09756 0.00000 -0.00311 0.00091 -0.00220 2.09536 A10 2.10668 -0.00100 -0.00039 -0.00305 -0.00355 2.10313 A11 2.08884 0.00000 -0.00276 0.00029 -0.00242 2.08643 A12 2.08765 0.00100 0.00315 0.00272 0.00592 2.09356 A13 2.10250 -0.00076 -0.00010 -0.00079 -0.00102 2.10148 A14 2.09091 0.00062 0.00217 0.00178 0.00401 2.09492 A15 2.08971 0.00014 -0.00206 -0.00099 -0.00299 2.08672 A16 2.08094 -0.00017 0.00051 0.00511 0.00557 2.08651 A17 2.10300 0.00010 0.00225 -0.00522 -0.00295 2.10006 A18 2.09922 0.00007 -0.00276 0.00008 -0.00265 2.09657 A19 2.01291 0.00175 0.02498 -0.00735 0.01581 2.02872 A20 1.88085 -0.00679 -0.02411 -0.02626 -0.05050 1.83035 A21 1.82012 0.00507 -0.00016 0.05848 0.05878 1.87890 A22 2.06435 0.00135 0.00371 -0.02423 -0.02163 2.04272 A23 1.79384 -0.00070 -0.00318 0.00478 0.00105 1.79489 A24 1.86789 0.00048 -0.00249 0.01168 0.01076 1.87865 A25 1.83753 0.00309 -0.00104 0.05620 0.05469 1.89222 A26 1.85391 -0.00257 -0.00809 -0.02776 -0.03584 1.81807 A27 2.05138 -0.00064 0.01242 -0.02055 -0.01004 2.04134 A28 1.88139 0.00258 0.00230 0.06290 0.06563 1.94703 A29 1.83149 -0.00080 -0.01259 -0.01974 -0.03150 1.79999 A30 1.99571 -0.00083 0.00598 -0.03291 -0.02851 1.96720 A31 1.66849 0.00680 0.02721 0.02779 0.05469 1.72318 A32 1.99868 -0.00327 0.00249 0.03739 0.04453 2.04321 A33 1.84749 0.00021 -0.01580 0.06323 0.04454 1.89202 A34 1.94180 -0.00492 0.02274 -0.06055 -0.03844 1.90336 A35 1.82443 0.00675 0.00692 0.06281 0.06532 1.88975 A36 2.12213 -0.00261 -0.03568 -0.09900 -0.13276 1.98936 D1 0.01647 -0.00191 0.00806 -0.06468 -0.05638 -0.03991 D2 3.06754 -0.00260 0.00585 -0.04393 -0.03763 3.02991 D3 3.03495 -0.00037 0.00345 -0.00796 -0.00385 3.03110 D4 -0.19716 -0.00106 0.00124 0.01279 0.01490 -0.18226 D5 -0.02154 0.00165 -0.00565 0.04948 0.04360 0.02206 D6 3.11309 0.00133 -0.00435 0.04409 0.03945 -3.13064 D7 -3.02652 -0.00023 -0.00061 -0.01595 -0.01616 -3.04268 D8 0.10812 -0.00055 0.00069 -0.02134 -0.02031 0.08781 D9 2.57046 -0.00530 0.00393 -0.10108 -0.09739 2.47307 D10 0.22137 -0.00218 0.00042 -0.03378 -0.03362 0.18775 D11 -1.75961 -0.00222 0.01246 -0.06294 -0.04974 -1.80935 D12 -0.70010 -0.00360 -0.00119 -0.04093 -0.04209 -0.74220 D13 -3.04919 -0.00048 -0.00470 0.02637 0.02168 -3.02751 D14 1.25301 -0.00053 0.00734 -0.00279 0.00556 1.25857 D15 -0.00841 0.00093 -0.00506 0.03813 0.03314 0.02473 D16 3.13315 0.00050 -0.00403 0.03034 0.02633 -3.12371 D17 -3.04894 0.00137 -0.00311 0.01367 0.01078 -3.03816 D18 0.09261 0.00093 -0.00207 0.00588 0.00397 0.09658 D19 -1.91763 -0.00079 -0.00533 -0.07562 -0.08081 -1.99844 D20 0.07502 0.00238 -0.00658 0.00813 0.00193 0.07695 D21 2.33494 -0.00163 0.00451 -0.07947 -0.07438 2.26056 D22 1.12705 -0.00116 -0.00721 -0.05260 -0.05975 1.06730 D23 3.11971 0.00201 -0.00846 0.03115 0.02298 -3.14049 D24 -0.90356 -0.00200 0.00263 -0.05645 -0.05332 -0.95688 D25 0.00592 0.00026 -0.00019 0.00201 0.00188 0.00780 D26 3.14151 -0.00016 0.00140 -0.00588 -0.00445 3.13707 D27 -3.13563 0.00070 -0.00121 0.00979 0.00868 -3.12696 D28 -0.00004 0.00027 0.00037 0.00190 0.00235 0.00231 D29 -0.01119 -0.00053 0.00259 -0.01732 -0.01475 -0.02594 D30 -3.13959 -0.00061 0.00187 -0.01690 -0.01506 3.12854 D31 3.13640 -0.00010 0.00100 -0.00942 -0.00837 3.12803 D32 0.00800 -0.00018 0.00028 -0.00900 -0.00867 -0.00067 D33 0.01892 -0.00043 0.00046 -0.00870 -0.00826 0.01066 D34 -3.11574 -0.00012 -0.00084 -0.00331 -0.00412 -3.11985 D35 -3.13586 -0.00035 0.00120 -0.00910 -0.00791 3.13942 D36 0.01267 -0.00003 -0.00009 -0.00371 -0.00376 0.00891 D37 -0.14889 0.00263 -0.00629 0.03341 0.02835 -0.12055 D38 1.88316 -0.00033 0.03970 -0.00812 0.03317 1.91633 D39 -2.01383 -0.00676 -0.01830 -0.05394 -0.07321 -2.08704 D40 -2.47089 0.00581 -0.02132 0.09422 0.07319 -2.39770 D41 -0.43883 0.00285 0.02468 0.05270 0.07801 -0.36082 D42 1.94736 -0.00358 -0.03332 0.00688 -0.02837 1.91899 D43 1.79991 0.00556 -0.01757 0.09383 0.07683 1.87674 D44 -2.45122 0.00259 0.02843 0.05231 0.08165 -2.36957 D45 -0.06503 -0.00384 -0.02957 0.00649 -0.02473 -0.08976 D46 0.04829 -0.00266 0.00790 -0.02315 -0.01667 0.03162 D47 -2.02943 -0.00077 -0.02284 -0.05912 -0.08029 -2.10972 D48 1.93319 0.00090 0.00189 0.06345 0.06673 1.99992 D49 2.01071 0.00082 0.00396 0.05616 0.05854 2.06925 D50 -0.06702 0.00271 -0.02678 0.02020 -0.00508 -0.07210 D51 -2.38758 0.00438 -0.00205 0.14277 0.14194 -2.24564 D52 -2.24345 0.00106 -0.00673 0.05422 0.04499 -2.19847 D53 1.96201 0.00294 -0.03747 0.01826 -0.01864 1.94337 D54 -0.35856 0.00461 -0.01274 0.14082 0.12839 -0.23017 Item Value Threshold Converged? Maximum Force 0.024683 0.000450 NO RMS Force 0.004480 0.000300 NO Maximum Displacement 0.126268 0.001800 NO RMS Displacement 0.030278 0.001200 NO Predicted change in Energy=-6.203179D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083117 0.955773 -0.440527 2 6 0 0.321851 0.942227 -0.671131 3 6 0 0.999638 2.141678 -0.852916 4 6 0 0.301258 3.350257 -0.778109 5 6 0 -1.064902 3.361329 -0.513950 6 6 0 -1.763554 2.161825 -0.350408 7 6 0 -1.742265 -0.378631 -0.404194 8 6 0 0.971283 -0.394226 -0.602263 9 1 0 2.070365 2.142093 -1.046347 10 1 0 0.835964 4.289012 -0.916805 11 1 0 -1.598961 4.307669 -0.445306 12 1 0 -2.834900 2.175233 -0.164196 13 1 0 -2.539970 -0.505612 0.338588 14 1 0 1.672049 -0.402394 0.270961 15 16 0 -0.406816 -1.544956 -0.360542 16 8 0 -0.205578 -2.270413 0.876749 17 8 0 -0.502997 -2.406392 -1.550363 18 1 0 -2.285668 -0.518123 -1.381614 19 1 0 1.616364 -0.677012 -1.441836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423831 0.000000 3 C 2.431934 1.389649 0.000000 4 C 2.786398 2.410493 1.397853 0.000000 5 C 2.406746 2.792820 2.421729 1.391508 0.000000 6 C 1.387689 2.437047 2.808585 2.420485 1.397738 7 C 1.488768 2.465055 3.751179 4.268537 3.802390 8 C 2.463578 1.487486 2.548420 3.808020 4.272943 9 H 3.423276 2.153548 1.088059 2.159017 3.405860 10 H 3.875590 3.394943 2.154510 1.089223 2.153179 11 H 3.391361 3.881586 3.407401 2.153654 1.088802 12 H 2.152252 3.426713 3.896042 3.404858 2.159177 13 H 2.205694 3.362408 4.577844 4.918060 4.225622 14 H 3.153057 2.125695 2.861388 4.130618 4.719385 15 S 2.591800 2.610269 3.976408 4.963753 4.952600 16 O 3.593545 3.604882 4.889871 5.881104 5.864214 17 O 3.587816 3.559027 4.840381 5.863635 5.886977 18 H 2.122296 3.071899 4.259965 4.692629 4.158516 19 H 3.309955 2.211716 2.944859 4.288232 4.935419 6 7 8 9 10 6 C 0.000000 7 C 2.541115 0.000000 8 C 3.751822 2.720812 0.000000 9 H 3.896621 4.615469 2.799662 0.000000 10 H 3.406351 5.356951 4.695739 2.479877 0.000000 11 H 2.154238 4.688671 5.360840 4.302897 2.480226 12 H 1.087491 2.788130 4.613139 4.984066 4.302293 13 H 2.862299 1.097353 3.636827 5.493958 5.996779 14 H 4.331823 3.480508 1.119669 2.892813 4.911122 15 S 3.947287 1.773596 1.811564 4.494562 5.990753 16 O 4.855713 2.753373 2.663185 5.324324 6.879514 17 O 4.888507 2.638428 2.668559 5.250232 6.857306 18 H 2.918580 1.126985 3.351189 5.115093 5.750580 19 H 4.546874 3.527906 1.095892 2.882686 5.054312 11 12 13 14 15 11 H 0.000000 12 H 2.480696 0.000000 13 H 4.966655 2.743484 0.000000 14 H 5.779034 5.210193 4.213826 0.000000 15 S 5.973409 4.446791 2.473736 2.454776 0.000000 16 O 6.852774 5.268840 2.975488 2.716976 1.448335 17 O 6.892090 5.324520 3.366060 3.473335 1.472073 18 H 4.963517 3.006315 1.738943 4.290445 2.372143 19 H 6.014851 5.438880 4.524865 1.735566 2.452709 16 17 18 19 16 O 0.000000 17 O 2.449045 0.000000 18 H 3.535181 2.602297 0.000000 19 H 3.351751 2.737559 3.905730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708019 -0.706699 -0.001184 2 6 0 0.705413 0.716468 0.042205 3 6 0 1.912196 1.405096 0.066523 4 6 0 3.115697 0.695701 0.018171 5 6 0 3.113923 -0.693412 -0.063418 6 6 0 1.908126 -1.400314 -0.066922 7 6 0 -0.625477 -1.356845 0.123423 8 6 0 -0.633660 1.359153 -0.038129 9 1 0 1.921910 2.491963 0.116505 10 1 0 4.059986 1.238382 0.033103 11 1 0 4.055712 -1.237537 -0.112933 12 1 0 1.912613 -2.486925 -0.110438 13 1 0 -0.792352 -2.244817 -0.499347 14 1 0 -0.691108 1.938594 -0.994481 15 16 0 -1.794192 -0.031851 -0.031944 16 8 0 -2.587334 0.008707 -1.243123 17 8 0 -2.588273 0.035000 1.205781 18 1 0 -0.709898 -1.765665 1.170244 19 1 0 -0.870359 2.111073 0.723166 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5405289 0.6709986 0.5953002 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 340.4289818297 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011791 0.001481 -0.001115 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951871905055E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9972 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 0.002975650 -0.002595162 -0.001598131 2 6 -0.002477565 -0.002339453 0.001334713 3 6 0.004871645 -0.002013048 -0.000408054 4 6 0.001315672 0.004742274 -0.000002240 5 6 -0.001222726 0.004859017 -0.000350704 6 6 -0.005068796 -0.000528781 0.000407440 7 6 0.003207199 -0.005503104 -0.008369020 8 6 -0.012090778 -0.004021395 0.014677060 9 1 0.000894122 -0.000098712 -0.000162640 10 1 0.000328038 0.000537246 -0.000358078 11 1 -0.000320819 0.000695112 0.000279581 12 1 -0.001089273 0.000130214 0.000355165 13 1 0.001857512 0.001131748 0.004736880 14 1 -0.001178095 -0.002877739 -0.002768885 15 16 0.020960601 -0.021609831 -0.020722952 16 8 -0.007132741 0.011947931 0.002739657 17 8 -0.002720069 0.015817747 0.012098954 18 1 -0.002158041 0.000025798 0.003204169 19 1 -0.000951536 0.001700136 -0.005092914 ------------------------------------------------------------------- Cartesian Forces: Max 0.021609831 RMS 0.006827279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018857730 RMS 0.003219843 Search for a local minimum. Step number 39 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 DE= -4.49D-03 DEPred=-6.20D-03 R= 7.24D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-01 DXNew= 5.0454D+00 1.3143D+00 Trust test= 7.24D-01 RLast= 4.38D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01585 0.01620 0.01751 0.02084 0.02126 Eigenvalues --- 0.02133 0.02188 0.02209 0.02231 0.02337 Eigenvalues --- 0.03258 0.04618 0.05887 0.06391 0.07581 Eigenvalues --- 0.07878 0.08724 0.09274 0.09756 0.10556 Eigenvalues --- 0.11637 0.14497 0.15993 0.15999 0.16015 Eigenvalues --- 0.16999 0.19685 0.22000 0.22556 0.24341 Eigenvalues --- 0.24939 0.27452 0.33655 0.33662 0.33805 Eigenvalues --- 0.33888 0.35376 0.37016 0.37090 0.37365 Eigenvalues --- 0.37808 0.39317 0.41632 0.42228 0.45231 Eigenvalues --- 0.46518 0.46935 0.47753 0.61587 0.73640 Eigenvalues --- 1.35046 RFO step: Lambda=-4.64061710D-03 EMin= 1.58451735D-02 Quartic linear search produced a step of -0.16201. Iteration 1 RMS(Cart)= 0.01812294 RMS(Int)= 0.00048193 Iteration 2 RMS(Cart)= 0.00042116 RMS(Int)= 0.00020298 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69065 -0.00197 0.00117 -0.00081 0.00056 2.69121 R2 2.62235 0.00589 0.00116 0.00621 0.00737 2.62972 R3 2.81336 0.00121 0.00259 0.00115 0.00382 2.81718 R4 2.62606 0.00413 0.00122 0.00188 0.00311 2.62917 R5 2.81094 0.00035 0.00235 0.00615 0.00857 2.81951 R6 2.64156 0.00617 0.00099 0.01644 0.01743 2.65899 R7 2.05613 0.00091 0.00032 0.00107 0.00140 2.05753 R8 2.62957 0.00477 0.00138 0.00359 0.00495 2.63452 R9 2.05833 0.00067 0.00031 0.00026 0.00057 2.05890 R10 2.64134 0.00639 0.00051 0.01690 0.01740 2.65874 R11 2.05754 0.00078 0.00022 0.00110 0.00132 2.05886 R12 2.05506 0.00114 0.00039 0.00185 0.00224 2.05730 R13 2.07370 0.00173 0.00408 -0.00305 0.00104 2.07473 R14 3.35161 -0.00240 0.00195 0.04022 0.04205 3.39366 R15 2.12969 -0.00174 0.00398 -0.00792 -0.00394 2.12575 R16 2.11587 -0.00288 0.00330 -0.00082 0.00248 2.11835 R17 3.42336 -0.01270 0.00918 -0.07453 -0.06549 3.35787 R18 2.07094 0.00290 0.00071 0.01516 0.01587 2.08680 R19 2.73696 -0.00464 -0.01103 0.00286 -0.00816 2.72879 R20 2.78181 -0.01886 -0.00164 -0.04509 -0.04673 2.73508 A1 2.09743 0.00088 0.00117 -0.00153 -0.00043 2.09701 A2 2.01785 -0.00257 -0.00378 -0.00625 -0.00991 2.00793 A3 2.16556 0.00176 0.00182 0.00997 0.01168 2.17724 A4 2.08777 0.00148 -0.00049 0.00819 0.00762 2.09540 A5 2.01735 -0.00168 -0.00230 -0.00402 -0.00620 2.01115 A6 2.17560 0.00017 0.00254 -0.00280 -0.00041 2.17520 A7 2.08930 -0.00044 -0.00043 -0.00494 -0.00533 2.08397 A8 2.09850 0.00012 0.00007 0.00770 0.00776 2.10626 A9 2.09536 0.00032 0.00036 -0.00277 -0.00243 2.09293 A10 2.10313 -0.00055 0.00057 -0.00106 -0.00048 2.10265 A11 2.08643 0.00022 0.00039 -0.00534 -0.00495 2.08148 A12 2.09356 0.00034 -0.00096 0.00641 0.00545 2.09901 A13 2.10148 -0.00065 0.00017 0.00067 0.00083 2.10231 A14 2.09492 0.00031 -0.00065 0.00468 0.00403 2.09894 A15 2.08672 0.00035 0.00048 -0.00532 -0.00484 2.08188 A16 2.08651 -0.00072 -0.00090 -0.00242 -0.00330 2.08321 A17 2.10006 0.00047 0.00048 0.00615 0.00661 2.10666 A18 2.09657 0.00025 0.00043 -0.00371 -0.00329 2.09328 A19 2.02872 -0.00170 -0.00256 -0.01408 -0.01655 2.01216 A20 1.83035 0.00113 0.00818 -0.00499 0.00276 1.83311 A21 1.87890 0.00058 -0.00952 0.02044 0.01064 1.88955 A22 2.04272 -0.00093 0.00350 -0.02638 -0.02297 2.01975 A23 1.79489 0.00029 -0.00017 0.00320 0.00341 1.79830 A24 1.87865 0.00090 -0.00174 0.03054 0.02863 1.90727 A25 1.89222 0.00026 -0.00886 0.01371 0.00448 1.89669 A26 1.81807 0.00347 0.00581 0.01967 0.02549 1.84356 A27 2.04134 -0.00255 0.00163 -0.04490 -0.04304 1.99830 A28 1.94703 -0.00149 -0.01063 0.01956 0.00862 1.95564 A29 1.79999 0.00125 0.00510 -0.01093 -0.00620 1.79379 A30 1.96720 -0.00114 0.00462 0.00512 0.01025 1.97745 A31 1.72318 -0.00024 -0.00886 -0.00031 -0.00909 1.71408 A32 2.04321 -0.00683 -0.00721 -0.02382 -0.03103 2.01217 A33 1.89202 -0.00349 -0.00722 -0.02295 -0.02958 1.86244 A34 1.90336 0.00074 0.00623 0.01573 0.02193 1.92529 A35 1.88975 0.00258 -0.01058 0.01366 0.00326 1.89301 A36 1.98936 0.00693 0.02151 0.01864 0.03909 2.02845 D1 -0.03991 -0.00020 0.00913 -0.03577 -0.02668 -0.06659 D2 3.02991 -0.00060 0.00610 -0.01601 -0.00992 3.01999 D3 3.03110 0.00077 0.00062 -0.00236 -0.00206 3.02904 D4 -0.18226 0.00037 -0.00241 0.01740 0.01470 -0.16757 D5 0.02206 0.00036 -0.00706 0.02735 0.02024 0.04230 D6 -3.13064 0.00041 -0.00639 0.02905 0.02269 -3.10794 D7 -3.04268 -0.00052 0.00262 -0.00829 -0.00593 -3.04861 D8 0.08781 -0.00047 0.00329 -0.00660 -0.00348 0.08433 D9 2.47307 -0.00241 0.01578 -0.07500 -0.05901 2.41406 D10 0.18775 -0.00082 0.00545 -0.02374 -0.01819 0.16957 D11 -1.80935 -0.00263 0.00806 -0.06502 -0.05708 -1.86643 D12 -0.74220 -0.00144 0.00682 -0.04067 -0.03371 -0.77590 D13 -3.02751 0.00015 -0.00351 0.01058 0.00712 -3.02040 D14 1.25857 -0.00166 -0.00090 -0.03070 -0.03177 1.22679 D15 0.02473 -0.00008 -0.00537 0.02162 0.01621 0.04094 D16 -3.12371 -0.00008 -0.00426 0.01975 0.01552 -3.10819 D17 -3.03816 0.00044 -0.00175 -0.00006 -0.00200 -3.04016 D18 0.09658 0.00044 -0.00064 -0.00192 -0.00269 0.09389 D19 -1.99844 0.00055 0.01309 -0.04133 -0.02821 -2.02665 D20 0.07695 0.00075 -0.00031 -0.00203 -0.00223 0.07472 D21 2.26056 0.00033 0.01205 -0.00955 0.00219 2.26275 D22 1.06730 0.00018 0.00968 -0.01994 -0.01023 1.05707 D23 -3.14049 0.00038 -0.00372 0.01936 0.01575 -3.12475 D24 -0.95688 -0.00004 0.00864 0.01184 0.02017 -0.93671 D25 0.00780 0.00020 -0.00030 0.00033 0.00005 0.00785 D26 3.13707 0.00016 0.00072 0.00101 0.00177 3.13884 D27 -3.12696 0.00019 -0.00141 0.00215 0.00070 -3.12626 D28 0.00231 0.00016 -0.00038 0.00283 0.00242 0.00472 D29 -0.02594 0.00003 0.00239 -0.00860 -0.00615 -0.03209 D30 3.12854 -0.00024 0.00244 -0.01076 -0.00832 3.12022 D31 3.12803 0.00006 0.00136 -0.00920 -0.00781 3.12022 D32 -0.00067 -0.00021 0.00140 -0.01136 -0.00998 -0.01065 D33 0.01066 -0.00026 0.00134 -0.00544 -0.00412 0.00653 D34 -3.11985 -0.00031 0.00067 -0.00720 -0.00662 -3.12647 D35 3.13942 0.00001 0.00128 -0.00322 -0.00191 3.13750 D36 0.00891 -0.00004 0.00061 -0.00497 -0.00441 0.00450 D37 -0.12055 0.00086 -0.00459 0.01794 0.01335 -0.10719 D38 1.91633 -0.00134 -0.00537 0.02643 0.02082 1.93715 D39 -2.08704 -0.00080 0.01186 0.01009 0.02210 -2.06494 D40 -2.39770 0.00290 -0.01186 0.06240 0.05057 -2.34713 D41 -0.36082 0.00070 -0.01264 0.07090 0.05803 -0.30279 D42 1.91899 0.00124 0.00460 0.05456 0.05932 1.97831 D43 1.87674 0.00244 -0.01245 0.05214 0.03987 1.91661 D44 -2.36957 0.00024 -0.01323 0.06064 0.04734 -2.32223 D45 -0.08976 0.00078 0.00401 0.04430 0.04862 -0.04113 D46 0.03162 -0.00093 0.00270 -0.00992 -0.00717 0.02446 D47 -2.10972 0.00663 0.01301 0.01086 0.02398 -2.08574 D48 1.99992 -0.00407 -0.01081 -0.03105 -0.04235 1.95756 D49 2.06925 0.00063 -0.00948 0.02686 0.01756 2.08680 D50 -0.07210 0.00819 0.00082 0.04764 0.04870 -0.02340 D51 -2.24564 -0.00251 -0.02300 0.00573 -0.01763 -2.26328 D52 -2.19847 0.00051 -0.00729 0.02913 0.02205 -2.17642 D53 1.94337 0.00807 0.00302 0.04991 0.05320 1.99657 D54 -0.23017 -0.00263 -0.02080 0.00800 -0.01314 -0.24331 Item Value Threshold Converged? Maximum Force 0.018858 0.000450 NO RMS Force 0.003220 0.000300 NO Maximum Displacement 0.074162 0.001800 NO RMS Displacement 0.018154 0.001200 NO Predicted change in Energy=-2.662368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.093105 0.954503 -0.452726 2 6 0 0.315469 0.940097 -0.662133 3 6 0 1.004206 2.134169 -0.850640 4 6 0 0.304791 3.353210 -0.782692 5 6 0 -1.064217 3.369153 -0.519723 6 6 0 -1.773117 2.164831 -0.356750 7 6 0 -1.739126 -0.388473 -0.413683 8 6 0 0.956018 -0.405282 -0.586142 9 1 0 2.075987 2.133012 -1.042379 10 1 0 0.846919 4.287027 -0.928095 11 1 0 -1.598552 4.315925 -0.448152 12 1 0 -2.844667 2.186749 -0.165656 13 1 0 -2.504891 -0.518170 0.362313 14 1 0 1.666994 -0.415841 0.280460 15 16 0 -0.377858 -1.558941 -0.368757 16 8 0 -0.222210 -2.276645 0.874567 17 8 0 -0.484306 -2.367147 -1.564695 18 1 0 -2.318352 -0.528900 -1.367713 19 1 0 1.610061 -0.649941 -1.441610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424129 0.000000 3 C 2.438988 1.391295 0.000000 4 C 2.795851 2.416146 1.407075 0.000000 5 C 2.415752 2.797164 2.431680 1.394127 0.000000 6 C 1.391589 2.440374 2.821062 2.431331 1.406944 7 C 1.490790 2.459307 3.752403 4.279481 3.819228 8 C 2.462869 1.492020 2.553643 3.819554 4.281603 9 H 3.432160 2.160337 1.088797 2.166439 3.414981 10 H 3.885278 3.399282 2.159986 1.089523 2.159098 11 H 3.399214 3.886577 3.420001 2.159040 1.089502 12 H 2.160742 3.433234 3.909705 3.414740 2.166436 13 H 2.196860 3.336235 4.562885 4.918631 4.238491 14 H 3.167579 2.133933 2.867268 4.146280 4.735609 15 S 2.614581 2.609974 3.972578 4.976603 4.977950 16 O 3.600067 3.605270 4.892414 5.892325 5.876058 17 O 3.555345 3.520245 4.794517 5.827237 5.859471 18 H 2.130473 3.097226 4.289370 4.721642 4.181717 19 H 3.295337 2.193576 2.909910 4.261822 4.914749 6 7 8 9 10 6 C 0.000000 7 C 2.554165 0.000000 8 C 3.755833 2.700708 0.000000 9 H 3.909821 4.616084 2.811658 0.000000 10 H 3.419758 5.367733 4.706018 2.482630 0.000000 11 H 2.160101 4.706625 5.369792 4.315143 2.492291 12 H 1.088677 2.813451 4.619593 4.998437 4.315124 13 H 2.872462 1.097901 3.590293 5.475981 5.999142 14 H 4.347444 3.476239 1.120981 2.900660 4.924439 15 S 3.976602 1.795846 1.776910 4.483931 5.999023 16 O 4.862937 2.743322 2.650262 5.329302 6.890168 17 O 4.864050 2.610470 2.623169 5.203782 6.815824 18 H 2.928397 1.124898 3.368624 5.147993 5.779737 19 H 4.532743 3.513126 1.104290 2.849790 5.021926 11 12 13 14 15 11 H 0.000000 12 H 2.483143 0.000000 13 H 4.984654 2.776830 0.000000 14 H 5.795195 5.227579 4.173943 0.000000 15 S 6.000871 4.489609 2.478294 2.430963 0.000000 16 O 6.863373 5.280268 2.926649 2.717470 1.444015 17 O 6.866707 5.316633 3.348857 3.440972 1.447342 18 H 4.983577 3.016073 1.740086 4.314190 2.413382 19 H 5.995164 5.433183 4.494923 1.738841 2.434978 16 17 18 19 16 O 0.000000 17 O 2.454972 0.000000 18 H 3.532172 2.604165 0.000000 19 H 3.371655 2.711148 3.930972 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710486 -0.716429 0.008517 2 6 0 0.701033 0.707495 0.030712 3 6 0 1.900450 1.411966 0.059341 4 6 0 3.117133 0.706518 0.015924 5 6 0 3.124930 -0.685260 -0.064587 6 6 0 1.916806 -1.406320 -0.064709 7 6 0 -0.629436 -1.358438 0.130533 8 6 0 -0.649567 1.335921 -0.053460 9 1 0 1.904861 2.499678 0.107745 10 1 0 4.055002 1.260654 0.035853 11 1 0 4.068775 -1.226840 -0.118082 12 1 0 1.933158 -2.493772 -0.113672 13 1 0 -0.798694 -2.219598 -0.529120 14 1 0 -0.712078 1.926301 -1.004324 15 16 0 -1.807139 -0.011958 -0.027815 16 8 0 -2.594096 -0.019927 -1.238522 17 8 0 -2.546570 0.042512 1.215195 18 1 0 -0.713411 -1.806285 1.159016 19 1 0 -0.849082 2.097807 0.720606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5402246 0.6710076 0.5955865 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 340.5224219848 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002542 -0.001239 -0.000890 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.981333612020E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9972 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 0.000963415 -0.000853658 0.000104484 2 6 -0.001380717 -0.000586185 0.000710976 3 6 -0.001165709 0.001835238 0.000900122 4 6 0.000578856 -0.002160820 0.000202563 5 6 -0.000533242 -0.002088391 -0.000135110 6 6 0.001419085 0.001351025 -0.001279927 7 6 0.004882420 -0.004138433 -0.004079083 8 6 0.002144517 0.003938707 0.010162550 9 1 -0.000295874 -0.000233075 0.000267529 10 1 -0.000345182 -0.000046532 -0.000052922 11 1 0.000337892 -0.000051087 0.000075139 12 1 0.000281071 -0.000287565 -0.000265566 13 1 0.001601296 0.000720359 0.003661098 14 1 -0.001378209 -0.001843055 -0.002718632 15 16 -0.000858036 -0.002121167 -0.010519382 16 8 -0.003915641 0.007285359 0.004617988 17 8 -0.001205121 -0.000614049 -0.002824387 18 1 0.000654205 -0.000936431 0.003908726 19 1 -0.001785027 0.000829762 -0.002736165 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519382 RMS 0.002900045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008731463 RMS 0.001705839 Search for a local minimum. Step number 40 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 39 40 DE= -2.95D-03 DEPred=-2.66D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D+00 7.2090D-01 Trust test= 1.11D+00 RLast= 2.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01101 0.01611 0.01732 0.02087 0.02127 Eigenvalues --- 0.02133 0.02189 0.02223 0.02240 0.02496 Eigenvalues --- 0.02812 0.04754 0.06016 0.06670 0.07815 Eigenvalues --- 0.07924 0.08898 0.09193 0.09743 0.10385 Eigenvalues --- 0.11432 0.15224 0.15993 0.16001 0.16014 Eigenvalues --- 0.16865 0.21994 0.22234 0.22557 0.24512 Eigenvalues --- 0.26343 0.26382 0.33655 0.33660 0.33805 Eigenvalues --- 0.33903 0.35367 0.36469 0.37048 0.37400 Eigenvalues --- 0.38143 0.39310 0.41759 0.42218 0.45159 Eigenvalues --- 0.46800 0.47759 0.49898 0.64345 0.73561 Eigenvalues --- 1.30741 RFO step: Lambda=-3.24046130D-03 EMin= 1.10130501D-02 Quartic linear search produced a step of 0.19575. Iteration 1 RMS(Cart)= 0.03869170 RMS(Int)= 0.00137541 Iteration 2 RMS(Cart)= 0.00131320 RMS(Int)= 0.00028333 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00028333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69121 -0.00237 0.00011 -0.00016 -0.00013 2.69108 R2 2.62972 -0.00123 0.00144 0.00464 0.00610 2.63582 R3 2.81718 -0.00152 0.00075 0.00162 0.00233 2.81951 R4 2.62917 -0.00088 0.00061 0.00378 0.00441 2.63357 R5 2.81951 -0.00182 0.00168 -0.00041 0.00120 2.82071 R6 2.65899 -0.00257 0.00341 -0.00583 -0.00244 2.65654 R7 2.05753 -0.00034 0.00027 -0.00030 -0.00002 2.05750 R8 2.63452 -0.00097 0.00097 0.00473 0.00566 2.64017 R9 2.05890 -0.00020 0.00011 0.00053 0.00064 2.05954 R10 2.65874 -0.00235 0.00341 -0.00483 -0.00144 2.65730 R11 2.05886 -0.00021 0.00026 0.00094 0.00120 2.06006 R12 2.05730 -0.00033 0.00044 0.00051 0.00095 2.05825 R13 2.07473 0.00139 0.00020 0.00979 0.00999 2.08472 R14 3.39366 -0.00873 0.00823 -0.03513 -0.02680 3.36686 R15 2.12575 -0.00353 -0.00077 -0.01394 -0.01472 2.11103 R16 2.11835 -0.00296 0.00049 -0.01483 -0.01434 2.10401 R17 3.35787 -0.00024 -0.01282 0.00173 -0.01101 3.34686 R18 2.08680 0.00088 0.00311 0.00409 0.00720 2.09400 R19 2.72879 -0.00007 -0.00160 0.00116 -0.00044 2.72835 R20 2.73508 0.00277 -0.00915 0.00860 -0.00055 2.73453 A1 2.09701 -0.00021 -0.00008 -0.00201 -0.00216 2.09485 A2 2.00793 0.00041 -0.00194 0.00876 0.00663 2.01457 A3 2.17724 -0.00018 0.00229 -0.00568 -0.00360 2.17364 A4 2.09540 0.00033 0.00149 -0.00029 0.00119 2.09658 A5 2.01115 -0.00081 -0.00121 0.00637 0.00499 2.01615 A6 2.17520 0.00046 -0.00008 -0.00493 -0.00516 2.17004 A7 2.08397 -0.00024 -0.00104 0.00108 0.00007 2.08404 A8 2.10626 -0.00013 0.00152 -0.00489 -0.00340 2.10287 A9 2.09293 0.00037 -0.00048 0.00385 0.00335 2.09627 A10 2.10265 -0.00001 -0.00009 -0.00010 -0.00023 2.10242 A11 2.08148 0.00027 -0.00097 0.00407 0.00310 2.08458 A12 2.09901 -0.00027 0.00107 -0.00389 -0.00282 2.09619 A13 2.10231 0.00013 0.00016 0.00000 0.00014 2.10245 A14 2.09894 -0.00032 0.00079 -0.00419 -0.00340 2.09554 A15 2.08188 0.00019 -0.00095 0.00425 0.00331 2.08519 A16 2.08321 0.00001 -0.00065 0.00130 0.00069 2.08391 A17 2.10666 -0.00029 0.00129 -0.00514 -0.00387 2.10279 A18 2.09328 0.00028 -0.00064 0.00388 0.00321 2.09648 A19 2.01216 -0.00116 -0.00324 -0.02682 -0.03111 1.98105 A20 1.83311 0.00063 0.00054 -0.01124 -0.01150 1.82161 A21 1.88955 0.00109 0.00208 0.02818 0.03028 1.91983 A22 2.01975 -0.00028 -0.00450 -0.01720 -0.02270 1.99705 A23 1.79830 0.00069 0.00067 0.00709 0.00836 1.80666 A24 1.90727 -0.00093 0.00560 0.02739 0.03296 1.94023 A25 1.89669 0.00080 0.00088 0.02889 0.02993 1.92662 A26 1.84356 -0.00089 0.00499 -0.02077 -0.01617 1.82739 A27 1.99830 0.00008 -0.00843 -0.02290 -0.03200 1.96629 A28 1.95564 0.00010 0.00169 0.01647 0.01817 1.97381 A29 1.79379 0.00053 -0.00121 0.01329 0.01236 1.80615 A30 1.97745 -0.00050 0.00201 -0.01096 -0.00985 1.96759 A31 1.71408 0.00086 -0.00178 0.02470 0.02327 1.73736 A32 2.01217 -0.00551 -0.00607 -0.08124 -0.08737 1.92480 A33 1.86244 -0.00011 -0.00579 0.04987 0.04433 1.90677 A34 1.92529 -0.00128 0.00429 0.03166 0.03651 1.96180 A35 1.89301 0.00215 0.00064 -0.01841 -0.01889 1.87412 A36 2.02845 0.00374 0.00765 -0.00117 0.00653 2.03498 D1 -0.06659 0.00035 -0.00522 -0.00162 -0.00679 -0.07337 D2 3.01999 -0.00006 -0.00194 0.02024 0.01855 3.03854 D3 3.02904 0.00086 -0.00040 0.02271 0.02250 3.05155 D4 -0.16757 0.00044 0.00288 0.04457 0.04784 -0.11973 D5 0.04230 -0.00005 0.00396 0.00217 0.00608 0.04839 D6 -3.10794 -0.00002 0.00444 0.00684 0.01126 -3.09668 D7 -3.04861 -0.00062 -0.00116 -0.02507 -0.02632 -3.07493 D8 0.08433 -0.00059 -0.00068 -0.02040 -0.02114 0.06319 D9 2.41406 -0.00206 -0.01155 -0.09527 -0.10648 2.30758 D10 0.16957 -0.00138 -0.00356 -0.04403 -0.04768 0.12188 D11 -1.86643 -0.00114 -0.01117 -0.08304 -0.09448 -1.96090 D12 -0.77590 -0.00153 -0.00660 -0.06953 -0.07563 -0.85154 D13 -3.02040 -0.00085 0.00139 -0.01829 -0.01684 -3.03724 D14 1.22679 -0.00060 -0.00622 -0.05730 -0.06363 1.16316 D15 0.04094 -0.00040 0.00317 0.00212 0.00526 0.04620 D16 -3.10819 -0.00033 0.00304 0.00935 0.01238 -3.09581 D17 -3.04016 0.00010 -0.00039 -0.02231 -0.02279 -3.06296 D18 0.09389 0.00016 -0.00053 -0.01508 -0.01567 0.07822 D19 -2.02665 0.00089 -0.00552 -0.04569 -0.05136 -2.07801 D20 0.07472 0.00093 -0.00044 -0.02274 -0.02323 0.05149 D21 2.26275 -0.00033 0.00043 -0.06782 -0.06704 2.19571 D22 1.05707 0.00045 -0.00200 -0.02250 -0.02457 1.03250 D23 -3.12475 0.00049 0.00308 0.00044 0.00355 -3.12120 D24 -0.93671 -0.00077 0.00395 -0.04463 -0.04026 -0.97697 D25 0.00785 0.00016 0.00001 -0.00308 -0.00306 0.00480 D26 3.13884 0.00016 0.00035 0.00529 0.00568 -3.13867 D27 -3.12626 0.00009 0.00014 -0.01021 -0.01012 -3.13638 D28 0.00472 0.00010 0.00047 -0.00185 -0.00139 0.00334 D29 -0.03209 0.00016 -0.00120 0.00363 0.00245 -0.02964 D30 3.12022 -0.00009 -0.00163 -0.00369 -0.00531 3.11491 D31 3.12022 0.00015 -0.00153 -0.00487 -0.00638 3.11384 D32 -0.01065 -0.00010 -0.00195 -0.01219 -0.01414 -0.02479 D33 0.00653 -0.00021 -0.00081 -0.00319 -0.00400 0.00253 D34 -3.12647 -0.00023 -0.00130 -0.00778 -0.00913 -3.13560 D35 3.13750 0.00003 -0.00037 0.00401 0.00367 3.14118 D36 0.00450 0.00001 -0.00086 -0.00057 -0.00145 0.00305 D37 -0.10719 0.00177 0.00261 0.02585 0.02862 -0.07857 D38 1.93715 -0.00144 0.00407 0.04523 0.04907 1.98622 D39 -2.06494 -0.00086 0.00433 0.02241 0.02628 -2.03866 D40 -2.34713 0.00298 0.00990 0.08311 0.09305 -2.25409 D41 -0.30279 -0.00023 0.01136 0.10249 0.11349 -0.18930 D42 1.97831 0.00036 0.01161 0.07967 0.09070 2.06901 D43 1.91661 0.00293 0.00781 0.06550 0.07374 1.99036 D44 -2.32223 -0.00028 0.00927 0.08488 0.09419 -2.22804 D45 -0.04113 0.00031 0.00952 0.06206 0.07140 0.03027 D46 0.02446 -0.00157 -0.00140 -0.00287 -0.00443 0.02003 D47 -2.08574 0.00474 0.00469 0.06423 0.06874 -2.01700 D48 1.95756 -0.00073 -0.00829 0.05654 0.04797 2.00554 D49 2.08680 -0.00110 0.00344 0.02806 0.03154 2.11834 D50 -0.02340 0.00521 0.00953 0.09516 0.10472 0.08132 D51 -2.26328 -0.00026 -0.00345 0.08747 0.08394 -2.17933 D52 -2.17642 -0.00069 0.00432 0.04884 0.05306 -2.12335 D53 1.99657 0.00562 0.01041 0.11594 0.12624 2.12281 D54 -0.24331 0.00015 -0.00257 0.10824 0.10547 -0.13784 Item Value Threshold Converged? Maximum Force 0.008731 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.192026 0.001800 NO RMS Displacement 0.038865 0.001200 NO Predicted change in Energy=-1.965182D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091311 0.946940 -0.470470 2 6 0 0.321583 0.938229 -0.648232 3 6 0 1.011770 2.136044 -0.824518 4 6 0 0.308941 3.352260 -0.769110 5 6 0 -1.068181 3.364364 -0.533884 6 6 0 -1.776515 2.158818 -0.384653 7 6 0 -1.737813 -0.396439 -0.411337 8 6 0 0.968756 -0.405552 -0.589556 9 1 0 2.085764 2.133544 -1.003352 10 1 0 0.847729 4.289146 -0.909635 11 1 0 -1.602578 4.312201 -0.467419 12 1 0 -2.850993 2.174611 -0.206997 13 1 0 -2.441738 -0.509303 0.430551 14 1 0 1.703179 -0.446189 0.246275 15 16 0 -0.374166 -1.542887 -0.390141 16 8 0 -0.323825 -2.237433 0.874605 17 8 0 -0.424039 -2.365612 -1.579509 18 1 0 -2.380759 -0.550960 -1.311713 19 1 0 1.584240 -0.622445 -1.485110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424059 0.000000 3 C 2.441775 1.393627 0.000000 4 C 2.799188 2.417089 1.405781 0.000000 5 C 2.418366 2.798331 2.432989 1.397119 0.000000 6 C 1.394818 2.441583 2.822859 2.433359 1.406182 7 C 1.492022 2.465475 3.760903 4.286017 3.821918 8 C 2.467244 1.492656 2.552796 3.819521 4.285380 9 H 3.433045 2.160376 1.088784 2.167312 3.417995 10 H 3.888840 3.402030 2.161018 1.089860 2.160352 11 H 3.403878 3.888288 3.420233 2.160187 1.090134 12 H 2.161730 3.433449 3.912002 3.418773 2.168130 13 H 2.180857 3.300767 4.527668 4.890510 4.221621 14 H 3.203701 2.150712 2.879683 4.171705 4.775919 15 S 2.592295 2.589713 3.955255 4.957088 4.958169 16 O 3.540973 3.580559 4.878333 5.860619 5.823919 17 O 3.556434 3.512633 4.785025 5.821346 5.860109 18 H 2.148040 3.156033 4.355067 4.771166 4.202099 19 H 3.263592 2.174941 2.893677 4.235248 4.882091 6 7 8 9 10 6 C 0.000000 7 C 2.555689 0.000000 8 C 3.762245 2.712446 0.000000 9 H 3.911602 4.622882 2.804628 0.000000 10 H 3.420608 5.374758 4.707152 2.487596 0.000000 11 H 2.161981 4.710915 5.374372 4.317134 2.489998 12 H 1.089181 2.809132 4.625373 5.000744 4.318044 13 H 2.868091 1.103188 3.561299 5.434978 5.970075 14 H 4.392311 3.503619 1.113392 2.891879 4.948871 15 S 3.958438 1.781664 1.771084 4.465807 5.981263 16 O 4.798234 2.653726 2.677746 5.332755 6.866751 17 O 4.871071 2.639748 2.600331 5.183963 6.808224 18 H 2.927020 1.117110 3.429564 5.220295 5.831931 19 H 4.499011 3.498585 1.108097 2.842375 4.999734 11 12 13 14 15 11 H 0.000000 12 H 2.489106 0.000000 13 H 4.975685 2.788791 0.000000 14 H 5.837779 5.273948 4.149490 0.000000 15 S 5.983062 4.470795 2.452893 2.433749 0.000000 16 O 6.806904 5.198324 2.769326 2.777066 1.443783 17 O 6.871600 5.327994 3.399607 3.397459 1.447051 18 H 4.996872 2.978297 1.743828 4.372283 2.420668 19 H 5.961731 5.397072 4.459938 1.744394 2.425185 16 17 18 19 16 O 0.000000 17 O 2.459501 0.000000 18 H 3.443132 2.682057 0.000000 19 H 3.437608 2.660963 3.969432 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697013 -0.713488 0.033700 2 6 0 0.695730 0.710252 0.003570 3 6 0 1.900223 1.411169 0.014016 4 6 0 3.112791 0.700085 -0.002097 5 6 0 3.114369 -0.696666 -0.034133 6 6 0 1.903614 -1.411541 -0.014798 7 6 0 -0.646699 -1.353184 0.140267 8 6 0 -0.650184 1.350448 -0.078191 9 1 0 1.905678 2.499755 0.034077 10 1 0 4.055041 1.247662 0.008837 11 1 0 4.058112 -1.241034 -0.071639 12 1 0 1.911497 -2.500519 -0.034323 13 1 0 -0.802980 -2.171612 -0.582764 14 1 0 -0.736050 1.955391 -1.008950 15 16 0 -1.794585 0.000030 -0.019405 16 8 0 -2.555182 -0.130183 -1.239670 17 8 0 -2.553120 0.129322 1.206101 18 1 0 -0.752430 -1.856983 1.131701 19 1 0 -0.820232 2.091295 0.728103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5309099 0.6767531 0.5990258 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 340.8400927554 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.015516 0.001153 0.000958 Ang= 1.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100096268623 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9971 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 0.000938438 0.002509425 0.000628254 2 6 -0.001622313 0.001815272 0.000435184 3 6 -0.002304587 0.000972263 0.000845935 4 6 -0.001234572 -0.002275214 -0.000132503 5 6 0.000941426 -0.002550746 0.000186820 6 6 0.002724464 0.000178366 -0.001470769 7 6 0.003682572 0.002140235 -0.004030548 8 6 0.000227761 0.005224430 0.005487693 9 1 -0.000258353 0.000002580 0.000639923 10 1 -0.000288451 -0.000317421 0.000284031 11 1 0.000300723 -0.000516690 -0.000167748 12 1 0.000552669 -0.000087078 -0.000590823 13 1 0.000987161 -0.000226543 0.002117116 14 1 -0.000591814 -0.000858466 -0.000852704 15 16 -0.003772094 -0.010115911 -0.005354754 16 8 0.001875702 0.004563782 0.004619794 17 8 -0.001890152 0.000083840 -0.003402811 18 1 0.000425403 -0.000346392 0.001938203 19 1 -0.000693983 -0.000195731 -0.001180292 ------------------------------------------------------------------- Cartesian Forces: Max 0.010115911 RMS 0.002504158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004131351 RMS 0.001413007 Search for a local minimum. Step number 41 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 40 41 DE= -1.96D-03 DEPred=-1.97D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D+00 1.2640D+00 Trust test= 9.99D-01 RLast= 4.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.01608 0.01773 0.02086 0.02126 Eigenvalues --- 0.02133 0.02189 0.02226 0.02241 0.02769 Eigenvalues --- 0.03016 0.05301 0.06150 0.07005 0.07782 Eigenvalues --- 0.08166 0.09011 0.09605 0.10112 0.10432 Eigenvalues --- 0.11317 0.14832 0.15993 0.16001 0.16016 Eigenvalues --- 0.16749 0.21916 0.22020 0.22560 0.24539 Eigenvalues --- 0.25260 0.26412 0.33655 0.33670 0.33806 Eigenvalues --- 0.33903 0.35406 0.35972 0.37037 0.37446 Eigenvalues --- 0.38062 0.39389 0.41797 0.42236 0.45177 Eigenvalues --- 0.46839 0.47754 0.49335 0.64863 0.73432 Eigenvalues --- 1.28209 RFO step: Lambda=-1.97912009D-03 EMin= 8.30265812D-03 Quartic linear search produced a step of 0.15218. Iteration 1 RMS(Cart)= 0.04196400 RMS(Int)= 0.00108563 Iteration 2 RMS(Cart)= 0.00115752 RMS(Int)= 0.00022350 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00022350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69108 -0.00413 -0.00002 -0.00921 -0.00952 2.68156 R2 2.63582 -0.00334 0.00093 -0.00120 -0.00029 2.63553 R3 2.81951 -0.00089 0.00035 -0.00156 -0.00128 2.81823 R4 2.63357 -0.00214 0.00067 0.00127 0.00191 2.63549 R5 2.82071 -0.00058 0.00018 0.00132 0.00139 2.82210 R6 2.65654 -0.00308 -0.00037 -0.00807 -0.00842 2.64812 R7 2.05750 -0.00036 0.00000 -0.00116 -0.00116 2.05634 R8 2.64017 -0.00305 0.00086 -0.00061 0.00029 2.64047 R9 2.05954 -0.00045 0.00010 -0.00099 -0.00089 2.05865 R10 2.65730 -0.00350 -0.00022 -0.01014 -0.01033 2.64697 R11 2.06006 -0.00061 0.00018 -0.00119 -0.00101 2.05905 R12 2.05825 -0.00064 0.00015 -0.00147 -0.00133 2.05692 R13 2.08472 0.00101 0.00152 0.01093 0.01245 2.09717 R14 3.36686 -0.00190 -0.00408 0.01098 0.00708 3.37393 R15 2.11103 -0.00176 -0.00224 -0.01216 -0.01440 2.09664 R16 2.10401 -0.00100 -0.00218 -0.00790 -0.01008 2.09392 R17 3.34686 0.00243 -0.00168 0.01593 0.01444 3.36130 R18 2.09400 0.00061 0.00109 0.00724 0.00833 2.10233 R19 2.72835 0.00192 -0.00007 -0.00313 -0.00320 2.72516 R20 2.73453 0.00281 -0.00008 -0.00025 -0.00033 2.73420 A1 2.09485 0.00016 -0.00033 0.00073 0.00039 2.09524 A2 2.01457 -0.00009 0.00101 -0.00204 -0.00150 2.01307 A3 2.17364 -0.00006 -0.00055 0.00156 0.00123 2.17487 A4 2.09658 0.00001 0.00018 0.00147 0.00167 2.09826 A5 2.01615 -0.00068 0.00076 -0.00401 -0.00374 2.01240 A6 2.17004 0.00067 -0.00078 0.00299 0.00244 2.17248 A7 2.08404 -0.00021 0.00001 -0.00209 -0.00218 2.08187 A8 2.10287 0.00008 -0.00052 0.00012 -0.00036 2.10251 A9 2.09627 0.00014 0.00051 0.00197 0.00253 2.09880 A10 2.10242 -0.00012 -0.00004 0.00059 0.00053 2.10294 A11 2.08458 0.00018 0.00047 0.00163 0.00211 2.08669 A12 2.09619 -0.00006 -0.00043 -0.00222 -0.00264 2.09354 A13 2.10245 0.00006 0.00002 0.00127 0.00127 2.10372 A14 2.09554 -0.00006 -0.00052 -0.00210 -0.00262 2.09293 A15 2.08519 0.00000 0.00050 0.00084 0.00134 2.08654 A16 2.08391 0.00014 0.00011 -0.00060 -0.00058 2.08333 A17 2.10279 -0.00014 -0.00059 -0.00103 -0.00158 2.10121 A18 2.09648 0.00000 0.00049 0.00164 0.00217 2.09865 A19 1.98105 -0.00170 -0.00473 -0.02969 -0.03479 1.94627 A20 1.82161 0.00259 -0.00175 0.01998 0.01747 1.83908 A21 1.91983 0.00047 0.00461 0.01937 0.02365 1.94348 A22 1.99705 -0.00101 -0.00345 -0.02871 -0.03221 1.96484 A23 1.80666 0.00079 0.00127 0.01078 0.01257 1.81923 A24 1.94023 -0.00125 0.00502 0.00961 0.01387 1.95411 A25 1.92662 0.00020 0.00455 0.01553 0.02013 1.94676 A26 1.82739 0.00167 -0.00246 0.01732 0.01452 1.84191 A27 1.96629 -0.00079 -0.00487 -0.02723 -0.03217 1.93412 A28 1.97381 -0.00084 0.00277 -0.00359 -0.00128 1.97253 A29 1.80615 0.00060 0.00188 0.00792 0.01001 1.81616 A30 1.96759 -0.00093 -0.00150 -0.01093 -0.01242 1.95518 A31 1.73736 -0.00334 0.00354 -0.02469 -0.02111 1.71625 A32 1.92480 0.00056 -0.01330 0.01051 -0.00359 1.92121 A33 1.90677 -0.00058 0.00675 -0.01155 -0.00451 1.90226 A34 1.96180 -0.00295 0.00556 -0.03507 -0.02964 1.93216 A35 1.87412 0.00290 -0.00287 0.03922 0.03611 1.91023 A36 2.03498 0.00255 0.00099 0.01570 0.01696 2.05194 D1 -0.07337 0.00052 -0.00103 0.02360 0.02239 -0.05098 D2 3.03854 0.00047 0.00282 0.03945 0.04203 3.08057 D3 3.05155 0.00091 0.00342 0.03932 0.04256 3.09411 D4 -0.11973 0.00087 0.00728 0.05517 0.06220 -0.05753 D5 0.04839 -0.00024 0.00093 -0.01428 -0.01324 0.03515 D6 -3.09668 -0.00025 0.00171 -0.01022 -0.00847 -3.10515 D7 -3.07493 -0.00067 -0.00401 -0.03149 -0.03536 -3.11028 D8 0.06319 -0.00068 -0.00322 -0.02743 -0.03059 0.03260 D9 2.30758 -0.00152 -0.01620 -0.09003 -0.10615 2.20143 D10 0.12188 -0.00104 -0.00726 -0.04982 -0.05735 0.06453 D11 -1.96090 -0.00126 -0.01438 -0.08199 -0.09682 -2.05772 D12 -0.85154 -0.00111 -0.01151 -0.07351 -0.08495 -0.93649 D13 -3.03724 -0.00063 -0.00256 -0.03331 -0.03615 -3.07338 D14 1.16316 -0.00085 -0.00968 -0.06547 -0.07562 1.08755 D15 0.04620 -0.00043 0.00080 -0.01605 -0.01513 0.03106 D16 -3.09581 -0.00047 0.00188 -0.01274 -0.01082 -3.10662 D17 -3.06296 -0.00036 -0.00347 -0.03324 -0.03656 -3.09952 D18 0.07822 -0.00040 -0.00238 -0.02993 -0.03225 0.04598 D19 -2.07801 -0.00002 -0.00782 -0.04276 -0.05085 -2.12886 D20 0.05149 0.00009 -0.00354 -0.02821 -0.03192 0.01956 D21 2.19571 -0.00041 -0.01020 -0.04595 -0.05608 2.13962 D22 1.03250 -0.00007 -0.00374 -0.02620 -0.03029 1.00221 D23 -3.12120 0.00003 0.00054 -0.01165 -0.01136 -3.13255 D24 -0.97697 -0.00047 -0.00613 -0.02939 -0.03552 -1.01249 D25 0.00480 0.00008 -0.00047 -0.00047 -0.00094 0.00386 D26 -3.13867 0.00000 0.00086 0.00334 0.00418 -3.13449 D27 -3.13638 0.00012 -0.00154 -0.00377 -0.00524 3.14156 D28 0.00334 0.00005 -0.00021 0.00005 -0.00013 0.00321 D29 -0.02964 0.00019 0.00037 0.00980 0.01011 -0.01953 D30 3.11491 0.00009 -0.00081 0.00448 0.00366 3.11857 D31 3.11384 0.00027 -0.00097 0.00595 0.00496 3.11880 D32 -0.02479 0.00017 -0.00215 0.00064 -0.00149 -0.02628 D33 0.00253 -0.00009 -0.00061 -0.00222 -0.00283 -0.00030 D34 -3.13560 -0.00008 -0.00139 -0.00626 -0.00758 3.14000 D35 3.14118 0.00001 0.00056 0.00306 0.00359 -3.13842 D36 0.00305 0.00002 -0.00022 -0.00098 -0.00116 0.00189 D37 -0.07857 0.00111 0.00436 0.02906 0.03330 -0.04527 D38 1.98622 -0.00373 0.00747 -0.01924 -0.01179 1.97443 D39 -2.03866 -0.00042 0.00400 0.00039 0.00420 -2.03446 D40 -2.25409 0.00200 0.01416 0.06998 0.08391 -2.17017 D41 -0.18930 -0.00284 0.01727 0.02167 0.03883 -0.15048 D42 2.06901 0.00047 0.01380 0.04130 0.05481 2.12382 D43 1.99036 0.00254 0.01122 0.06842 0.07971 2.07007 D44 -2.22804 -0.00230 0.01433 0.02011 0.03462 -2.19342 D45 0.03027 0.00101 0.01087 0.03974 0.05061 0.08088 D46 0.02003 -0.00073 -0.00067 -0.00268 -0.00313 0.01690 D47 -2.01700 0.00162 0.01046 0.01256 0.02274 -1.99426 D48 2.00554 -0.00183 0.00730 -0.01300 -0.00575 1.99978 D49 2.11834 0.00013 0.00480 0.02547 0.03047 2.14882 D50 0.08132 0.00248 0.01594 0.04071 0.05634 0.13766 D51 -2.17933 -0.00097 0.01277 0.01515 0.02785 -2.15148 D52 -2.12335 -0.00032 0.00808 0.02562 0.03389 -2.08946 D53 2.12281 0.00203 0.01921 0.04087 0.05976 2.18257 D54 -0.13784 -0.00142 0.01605 0.01530 0.03127 -0.10657 Item Value Threshold Converged? Maximum Force 0.004131 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.153414 0.001800 NO RMS Displacement 0.041989 0.001200 NO Predicted change in Energy=-1.123959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088643 0.949754 -0.488093 2 6 0 0.323043 0.944112 -0.632068 3 6 0 1.018416 2.143991 -0.779597 4 6 0 0.312314 3.353958 -0.746242 5 6 0 -1.072827 3.361648 -0.562664 6 6 0 -1.780122 2.159652 -0.432503 7 6 0 -1.726798 -0.395378 -0.401604 8 6 0 0.962718 -0.404913 -0.597883 9 1 0 2.097119 2.142504 -0.922820 10 1 0 0.850090 4.293540 -0.867690 11 1 0 -1.609651 4.308716 -0.516703 12 1 0 -2.858927 2.171199 -0.288181 13 1 0 -2.363058 -0.486557 0.503084 14 1 0 1.715765 -0.477700 0.211693 15 16 0 -0.375136 -1.561840 -0.409403 16 8 0 -0.293120 -2.233042 0.864328 17 8 0 -0.470632 -2.385265 -1.595280 18 1 0 -2.426606 -0.565533 -1.245575 19 1 0 1.546099 -0.589509 -1.527003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419020 0.000000 3 C 2.439441 1.394639 0.000000 4 C 2.794551 2.412572 1.401325 0.000000 5 C 2.413098 2.792446 2.429619 1.397275 0.000000 6 C 1.394663 2.437348 2.820024 2.429627 1.400715 7 C 1.491342 2.459511 3.758653 4.281853 3.816918 8 C 2.460744 1.493393 2.555980 3.817610 4.281550 9 H 3.429390 2.160561 1.088170 2.164331 3.415345 10 H 3.883771 3.398818 2.157928 1.089389 2.158489 11 H 3.399249 3.881904 3.414950 2.158287 1.089601 12 H 2.160046 3.427672 3.908455 3.415480 2.163946 13 H 2.160915 3.248156 4.472071 4.844376 4.196331 14 H 3.223667 2.161748 2.888289 4.191529 4.807959 15 S 2.612162 2.610906 3.976458 4.975050 4.975038 16 O 3.548534 3.565553 4.856031 5.845943 5.826218 17 O 3.567935 3.555623 4.837020 5.854276 5.869919 18 H 2.158708 3.196246 4.407588 4.807642 4.209731 19 H 3.223434 2.156100 2.882549 4.205085 4.837393 6 7 8 9 10 6 C 0.000000 7 C 2.555772 0.000000 8 C 3.758659 2.696685 0.000000 9 H 3.908158 4.618966 2.807451 0.000000 10 H 3.414803 5.370618 4.707541 2.486981 0.000000 11 H 2.157459 4.706960 5.370473 4.312488 2.484703 12 H 1.088477 2.807472 4.619226 4.996597 4.312420 13 H 2.866628 1.109775 3.504223 5.370133 5.920529 14 H 4.426267 3.497735 1.108057 2.880628 4.967815 15 S 3.977942 1.785409 1.778724 4.483058 5.999724 16 O 4.815465 2.652363 2.656548 5.296465 6.848583 17 O 4.870635 2.638649 2.640282 5.248452 6.846907 18 H 2.916446 1.109492 3.454392 5.282208 5.872829 19 H 4.451916 3.466419 1.112507 2.851763 4.976272 11 12 13 14 15 11 H 0.000000 12 H 2.486341 0.000000 13 H 4.960063 2.817029 0.000000 14 H 5.873562 5.309835 4.089228 0.000000 15 S 5.999915 4.485476 2.437355 2.435773 0.000000 16 O 6.814331 5.225800 2.732279 2.746412 1.442092 17 O 6.875324 5.307903 3.404335 3.418229 1.446877 18 H 4.995695 2.931417 1.751594 4.392105 2.429062 19 H 5.913719 5.344197 4.406059 1.750529 2.426026 16 17 18 19 16 O 0.000000 17 O 2.470700 0.000000 18 H 3.432789 2.694356 0.000000 19 H 3.435461 2.701224 3.982733 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703057 -0.710117 0.024829 2 6 0 0.704544 0.708768 0.005325 3 6 0 1.910258 1.409643 0.012263 4 6 0 3.117086 0.697503 0.000689 5 6 0 3.115672 -0.699583 -0.022257 6 6 0 1.908709 -1.410289 -0.010486 7 6 0 -0.644694 -1.346302 0.079040 8 6 0 -0.644530 1.347946 -0.035581 9 1 0 1.915868 2.497651 0.030166 10 1 0 4.061532 1.240313 0.012775 11 1 0 4.059296 -1.243522 -0.052839 12 1 0 1.913092 -2.498583 -0.029965 13 1 0 -0.780766 -2.081896 -0.740708 14 1 0 -0.757541 2.003249 -0.921920 15 16 0 -1.809364 0.003911 -0.011258 16 8 0 -2.543128 -0.057340 -1.251205 17 8 0 -2.572745 0.050188 1.216976 18 1 0 -0.772613 -1.943378 1.005382 19 1 0 -0.782673 2.035396 0.828133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5370953 0.6729573 0.5971967 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 340.7535054579 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014772 0.000735 0.000274 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101255783859 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 0.9971 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 0.000607911 -0.000304012 0.000469697 2 6 -0.000056457 -0.001152983 0.000821735 3 6 -0.000704948 -0.001144081 0.000237605 4 6 -0.000815080 0.000221923 -0.000545717 5 6 0.001058864 0.000836151 0.000387510 6 6 -0.000032339 -0.001557594 -0.000600714 7 6 0.001905899 0.000246313 0.002428307 8 6 -0.000035588 0.001615245 -0.002742009 9 1 0.000105305 -0.000052636 0.000572658 10 1 0.000004164 0.000051886 0.000355414 11 1 0.000024693 -0.000014504 -0.000294678 12 1 -0.000040012 -0.000073492 -0.000509552 13 1 0.000296318 -0.000568220 -0.000359180 14 1 -0.000144083 -0.000245501 0.000561192 15 16 -0.003556048 0.000633097 -0.004396024 16 8 0.001086147 0.001238034 0.004408810 17 8 0.000597313 0.001061312 -0.001615290 18 1 -0.000150597 -0.000116155 -0.000042982 19 1 -0.000151461 -0.000674783 0.000863217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408810 RMS 0.001268216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003379638 RMS 0.000729569 Search for a local minimum. Step number 42 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 41 42 DE= -1.16D-03 DEPred=-1.12D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D+00 9.6813D-01 Trust test= 1.03D+00 RLast= 3.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00724 0.01608 0.01750 0.02087 0.02124 Eigenvalues --- 0.02134 0.02189 0.02206 0.02241 0.02819 Eigenvalues --- 0.03017 0.05720 0.06297 0.07052 0.07698 Eigenvalues --- 0.08151 0.09017 0.09610 0.09659 0.10521 Eigenvalues --- 0.11486 0.14902 0.15993 0.16001 0.16015 Eigenvalues --- 0.16854 0.21838 0.22014 0.22597 0.24585 Eigenvalues --- 0.25469 0.26452 0.33655 0.33670 0.33805 Eigenvalues --- 0.33905 0.35451 0.36000 0.37111 0.37555 Eigenvalues --- 0.38222 0.39576 0.41838 0.42196 0.45425 Eigenvalues --- 0.46923 0.47739 0.49398 0.64444 0.73833 Eigenvalues --- 1.26945 RFO step: Lambda=-4.21454509D-04 EMin= 7.23697206D-03 Quartic linear search produced a step of 0.16380. Iteration 1 RMS(Cart)= 0.02717187 RMS(Int)= 0.00027150 Iteration 2 RMS(Cart)= 0.00036618 RMS(Int)= 0.00007938 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68156 -0.00061 -0.00156 -0.00047 -0.00223 2.67933 R2 2.63553 -0.00090 -0.00005 -0.00098 -0.00107 2.63446 R3 2.81823 -0.00109 -0.00021 -0.00054 -0.00080 2.81743 R4 2.63549 -0.00107 0.00031 -0.00110 -0.00082 2.63466 R5 2.82210 -0.00172 0.00023 -0.00156 -0.00138 2.82073 R6 2.64812 0.00029 -0.00138 -0.00023 -0.00156 2.64656 R7 2.05634 0.00003 -0.00019 0.00008 -0.00011 2.05623 R8 2.64047 -0.00083 0.00005 -0.00075 -0.00062 2.63984 R9 2.05865 0.00001 -0.00015 0.00001 -0.00013 2.05851 R10 2.64697 0.00075 -0.00169 0.00051 -0.00115 2.64582 R11 2.05905 -0.00004 -0.00017 -0.00015 -0.00031 2.05874 R12 2.05692 -0.00003 -0.00022 -0.00015 -0.00036 2.05656 R13 2.09717 -0.00042 0.00204 0.00128 0.00332 2.10049 R14 3.37393 -0.00281 0.00116 -0.00173 -0.00049 3.37345 R15 2.09664 0.00015 -0.00236 0.00030 -0.00206 2.09457 R16 2.09392 0.00033 -0.00165 0.00126 -0.00039 2.09353 R17 3.36130 -0.00104 0.00236 0.00170 0.00416 3.36546 R18 2.10233 -0.00069 0.00137 -0.00022 0.00114 2.10348 R19 2.72516 0.00338 -0.00052 0.00437 0.00384 2.72900 R20 2.73420 0.00068 -0.00005 -0.00096 -0.00102 2.73318 A1 2.09524 0.00019 0.00006 0.00075 0.00074 2.09598 A2 2.01307 0.00026 -0.00025 0.00182 0.00131 2.01438 A3 2.17487 -0.00045 0.00020 -0.00255 -0.00205 2.17282 A4 2.09826 -0.00004 0.00027 -0.00065 -0.00046 2.09780 A5 2.01240 0.00033 -0.00061 0.00253 0.00166 2.01406 A6 2.17248 -0.00028 0.00040 -0.00185 -0.00115 2.17133 A7 2.08187 0.00028 -0.00036 0.00138 0.00088 2.08275 A8 2.10251 -0.00022 -0.00006 -0.00186 -0.00186 2.10066 A9 2.09880 -0.00006 0.00041 0.00050 0.00098 2.09978 A10 2.10294 -0.00014 0.00009 -0.00022 -0.00016 2.10279 A11 2.08669 0.00013 0.00035 0.00095 0.00131 2.08800 A12 2.09354 0.00002 -0.00043 -0.00073 -0.00115 2.09240 A13 2.10372 -0.00029 0.00021 -0.00069 -0.00051 2.10321 A14 2.09293 0.00009 -0.00043 -0.00040 -0.00081 2.09212 A15 2.08654 0.00020 0.00022 0.00109 0.00133 2.08786 A16 2.08333 0.00003 -0.00010 0.00068 0.00043 2.08376 A17 2.10121 -0.00008 -0.00026 -0.00128 -0.00146 2.09974 A18 2.09865 0.00004 0.00036 0.00060 0.00103 2.09968 A19 1.94627 0.00048 -0.00570 0.00250 -0.00320 1.94307 A20 1.83908 -0.00072 0.00286 -0.00244 0.00012 1.83920 A21 1.94348 0.00039 0.00387 0.00266 0.00653 1.95001 A22 1.96484 0.00020 -0.00528 -0.00176 -0.00700 1.95784 A23 1.81923 -0.00012 0.00206 -0.00057 0.00154 1.82077 A24 1.95411 -0.00019 0.00227 -0.00018 0.00202 1.95612 A25 1.94676 0.00025 0.00330 0.00204 0.00539 1.95215 A26 1.84191 -0.00100 0.00238 -0.00370 -0.00151 1.84040 A27 1.93412 0.00102 -0.00527 0.00691 0.00168 1.93580 A28 1.97253 -0.00016 -0.00021 -0.00525 -0.00549 1.96705 A29 1.81616 -0.00008 0.00164 -0.00061 0.00102 1.81718 A30 1.95518 0.00005 -0.00203 0.00109 -0.00089 1.95429 A31 1.71625 0.00117 -0.00346 0.00336 -0.00015 1.71610 A32 1.92121 -0.00090 -0.00059 -0.01013 -0.01090 1.91030 A33 1.90226 0.00006 -0.00074 0.01460 0.01393 1.91619 A34 1.93216 -0.00169 -0.00486 -0.00415 -0.00909 1.92307 A35 1.91023 -0.00091 0.00591 -0.01837 -0.01246 1.89777 A36 2.05194 0.00210 0.00278 0.01309 0.01585 2.06779 D1 -0.05098 0.00058 0.00367 0.03192 0.03556 -0.01542 D2 3.08057 0.00055 0.00688 0.03617 0.04302 3.12360 D3 3.09411 0.00060 0.00697 0.02769 0.03462 3.12873 D4 -0.05753 0.00057 0.01019 0.03193 0.04209 -0.01544 D5 0.03515 -0.00038 -0.00217 -0.02321 -0.02537 0.00978 D6 -3.10515 -0.00042 -0.00139 -0.02325 -0.02464 -3.12979 D7 -3.11028 -0.00040 -0.00579 -0.01855 -0.02433 -3.13461 D8 0.03260 -0.00044 -0.00501 -0.01859 -0.02360 0.00900 D9 2.20143 -0.00055 -0.01739 -0.02586 -0.04326 2.15817 D10 0.06453 -0.00061 -0.00939 -0.02358 -0.03300 0.03154 D11 -2.05772 -0.00015 -0.01586 -0.02333 -0.03924 -2.09696 D12 -0.93649 -0.00053 -0.01392 -0.03032 -0.04425 -0.98073 D13 -3.07338 -0.00059 -0.00592 -0.02804 -0.03399 -3.10737 D14 1.08755 -0.00013 -0.01239 -0.02779 -0.04023 1.04732 D15 0.03106 -0.00039 -0.00248 -0.01936 -0.02182 0.00924 D16 -3.10662 -0.00047 -0.00177 -0.02180 -0.02357 -3.13019 D17 -3.09952 -0.00037 -0.00599 -0.02404 -0.03001 -3.12953 D18 0.04598 -0.00045 -0.00528 -0.02648 -0.03175 0.01422 D19 -2.12886 0.00044 -0.00833 -0.01568 -0.02403 -2.15289 D20 0.01956 -0.00026 -0.00523 -0.02333 -0.02858 -0.00902 D21 2.13962 -0.00025 -0.00919 -0.02044 -0.02965 2.10998 D22 1.00221 0.00041 -0.00496 -0.01122 -0.01621 0.98600 D23 -3.13255 -0.00029 -0.00186 -0.01887 -0.02076 3.12988 D24 -1.01249 -0.00027 -0.00582 -0.01598 -0.02182 -1.03432 D25 0.00386 0.00002 -0.00015 -0.00137 -0.00152 0.00234 D26 -3.13449 -0.00007 0.00068 -0.00383 -0.00315 -3.13764 D27 3.14156 0.00010 -0.00086 0.00107 0.00022 -3.14141 D28 0.00321 0.00001 -0.00002 -0.00140 -0.00141 0.00180 D29 -0.01953 0.00018 0.00166 0.00992 0.01157 -0.00796 D30 3.11857 0.00021 0.00060 0.01208 0.01267 3.13124 D31 3.11880 0.00027 0.00081 0.01240 0.01321 3.13201 D32 -0.02628 0.00030 -0.00024 0.01455 0.01431 -0.01198 D33 -0.00030 0.00001 -0.00046 0.00257 0.00209 0.00179 D34 3.14000 0.00004 -0.00124 0.00261 0.00136 3.14136 D35 -3.13842 -0.00002 0.00059 0.00042 0.00100 -3.13741 D36 0.00189 0.00001 -0.00019 0.00046 0.00027 0.00216 D37 -0.04527 0.00037 0.00545 0.00805 0.01346 -0.03181 D38 1.97443 -0.00126 -0.00193 0.00158 -0.00035 1.97408 D39 -2.03446 0.00085 0.00069 0.02226 0.02293 -2.01153 D40 -2.17017 0.00014 0.01375 0.00761 0.02131 -2.14886 D41 -0.15048 -0.00150 0.00636 0.00115 0.00751 -0.14297 D42 2.12382 0.00061 0.00898 0.02182 0.03079 2.15461 D43 2.07007 0.00029 0.01306 0.00963 0.02266 2.09272 D44 -2.19342 -0.00135 0.00567 0.00316 0.00885 -2.18457 D45 0.08088 0.00076 0.00829 0.02383 0.03213 0.11301 D46 0.01690 -0.00008 -0.00051 0.00779 0.00731 0.02421 D47 -1.99426 0.00094 0.00372 0.01893 0.02260 -1.97165 D48 1.99978 0.00023 -0.00094 0.01968 0.01870 2.01849 D49 2.14882 -0.00053 0.00499 0.00469 0.00971 2.15852 D50 0.13766 0.00049 0.00923 0.01583 0.02500 0.16266 D51 -2.15148 -0.00022 0.00456 0.01657 0.02110 -2.13038 D52 -2.08946 -0.00071 0.00555 0.00112 0.00673 -2.08273 D53 2.18257 0.00031 0.00979 0.01226 0.02202 2.20459 D54 -0.10657 -0.00041 0.00512 0.01301 0.01812 -0.08845 Item Value Threshold Converged? Maximum Force 0.003380 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.108686 0.001800 NO RMS Displacement 0.027177 0.001200 NO Predicted change in Energy=-2.359032D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088713 0.949707 -0.489554 2 6 0 0.322518 0.943482 -0.626155 3 6 0 1.020182 2.144060 -0.751377 4 6 0 0.314127 3.353358 -0.729496 5 6 0 -1.074887 3.360321 -0.581025 6 6 0 -1.782896 2.158354 -0.461437 7 6 0 -1.726965 -0.393283 -0.380689 8 6 0 0.960362 -0.406024 -0.619853 9 1 0 2.102131 2.141914 -0.866999 10 1 0 0.853900 4.294115 -0.830661 11 1 0 -1.613087 4.307192 -0.555610 12 1 0 -2.864969 2.167615 -0.345695 13 1 0 -2.332525 -0.479095 0.547447 14 1 0 1.727574 -0.495745 0.174294 15 16 0 -0.378506 -1.562548 -0.415953 16 8 0 -0.278274 -2.219857 0.865997 17 8 0 -0.470776 -2.380700 -1.605075 18 1 0 -2.453153 -0.570029 -1.199203 19 1 0 1.524003 -0.583500 -1.563161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417841 0.000000 3 C 2.437719 1.394204 0.000000 4 C 2.793399 2.412106 1.400497 0.000000 5 C 2.412389 2.792112 2.428502 1.396944 0.000000 6 C 1.394098 2.436353 2.818069 2.428455 1.400108 7 C 1.490919 2.459182 3.757970 4.280776 3.815086 8 C 2.460425 1.492665 2.554174 3.816096 4.281249 9 H 3.427144 2.158997 1.088112 2.164131 3.414637 10 H 3.882676 3.398667 2.157932 1.089318 2.157432 11 H 3.398830 3.881507 3.413440 2.157357 1.089436 12 H 2.158491 3.425966 3.906345 3.414666 2.163867 13 H 2.159609 3.232696 4.450678 4.829394 4.194784 14 H 3.234424 2.164780 2.885454 4.198841 4.826338 15 S 2.611749 2.610710 3.975901 4.974353 4.974619 16 O 3.541252 3.548829 4.831736 5.827287 5.819524 17 O 3.566208 3.554966 4.839960 5.853387 5.862845 18 H 2.162150 3.213013 4.430676 4.824047 4.210631 19 H 3.213976 2.157132 2.890054 4.202101 4.824162 6 7 8 9 10 6 C 0.000000 7 C 2.553527 0.000000 8 C 3.758536 2.697979 0.000000 9 H 3.906173 4.617976 2.802981 0.000000 10 H 3.413282 5.369827 4.706069 2.488247 0.000000 11 H 2.157593 4.705108 5.370398 4.311409 2.482308 12 H 1.088285 2.802585 4.618651 4.994448 4.311286 13 H 2.876817 1.111532 3.494429 5.341958 5.902205 14 H 4.446549 3.500335 1.107851 2.860390 4.971519 15 S 3.977373 1.785151 1.780925 4.481076 5.999276 16 O 4.816088 2.643729 2.651785 5.262571 6.825856 17 O 4.861335 2.650840 2.630241 5.255344 6.848916 18 H 2.904758 1.108401 3.466213 5.311837 5.893414 19 H 4.434765 3.464565 1.113112 2.871716 4.977623 11 12 13 14 15 11 H 0.000000 12 H 2.487783 0.000000 13 H 4.964159 2.843637 0.000000 14 H 5.895845 5.334354 4.077244 0.000000 15 S 5.999796 4.483476 2.433146 2.433523 0.000000 16 O 6.812127 5.235371 2.711397 2.733943 1.444125 17 O 6.865432 5.292010 3.422800 3.398816 1.446339 18 H 4.990713 2.897027 1.753171 4.401192 2.429554 19 H 5.897064 5.321084 4.397542 1.751540 2.427789 16 17 18 19 16 O 0.000000 17 O 2.483772 0.000000 18 H 3.423023 2.715341 0.000000 19 H 3.438994 2.685298 3.993797 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702585 -0.710025 0.018803 2 6 0 0.701671 0.707751 0.005232 3 6 0 1.906257 1.409690 -0.002538 4 6 0 3.113728 0.700202 -0.008085 5 6 0 3.114780 -0.696742 -0.008693 6 6 0 1.909093 -1.408365 0.005836 7 6 0 -0.643503 -1.350554 0.043428 8 6 0 -0.647149 1.347019 -0.003186 9 1 0 1.908709 2.497799 -0.002250 10 1 0 4.057780 1.243686 -0.010420 11 1 0 4.059805 -1.238590 -0.022814 12 1 0 1.913741 -2.496641 0.005097 13 1 0 -0.773799 -2.050621 -0.810055 14 1 0 -0.776136 2.026199 -0.868871 15 16 0 -1.810950 -0.001030 -0.007747 16 8 0 -2.529954 -0.034337 -1.259715 17 8 0 -2.570184 0.036577 1.222719 18 1 0 -0.779521 -1.985239 0.941887 19 1 0 -0.779051 2.008117 0.882573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5315214 0.6740120 0.5983749 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 340.8303773523 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004051 0.000249 -0.000322 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101530615862 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9971 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 0.000010394 -0.000843747 -0.000112428 2 6 0.000733123 -0.001554675 0.000590280 3 6 0.000115165 -0.001096950 -0.000051443 4 6 -0.000595626 0.000837582 -0.000194244 5 6 0.000756854 0.001206595 0.000066873 6 6 -0.000652874 -0.001271192 0.000052354 7 6 0.001337724 -0.001331282 0.001669306 8 6 -0.000408599 0.001008364 -0.001689652 9 1 0.000180857 0.000060202 0.000188714 10 1 0.000123487 0.000057094 0.000164556 11 1 -0.000105196 0.000021719 -0.000174870 12 1 -0.000157527 0.000078365 -0.000175882 13 1 0.000366839 -0.000268093 -0.000867259 14 1 -0.000013142 0.000055309 0.000481584 15 16 -0.000377428 0.002733663 -0.002180991 16 8 0.000395478 0.000293071 0.001814125 17 8 -0.001021901 0.000208177 -0.000500666 18 1 -0.000317967 0.000177006 -0.000245332 19 1 -0.000369660 -0.000371208 0.001164976 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733663 RMS 0.000851101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002606400 RMS 0.000496443 Search for a local minimum. Step number 43 out of a maximum of 114 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 41 42 43 DE= -2.75D-04 DEPred=-2.36D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 5.0454D+00 5.4155D-01 Trust test= 1.17D+00 RLast= 1.81D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00613 0.01604 0.01679 0.02087 0.02109 Eigenvalues --- 0.02130 0.02158 0.02189 0.02241 0.02812 Eigenvalues --- 0.02934 0.05841 0.06623 0.07105 0.07752 Eigenvalues --- 0.08136 0.09051 0.09613 0.10129 0.10574 Eigenvalues --- 0.11582 0.14937 0.15994 0.16001 0.16015 Eigenvalues --- 0.16883 0.21761 0.22012 0.22611 0.24595 Eigenvalues --- 0.25547 0.26541 0.33655 0.33672 0.33804 Eigenvalues --- 0.33911 0.35556 0.36236 0.37116 0.37565 Eigenvalues --- 0.38226 0.39557 0.41805 0.42219 0.45681 Eigenvalues --- 0.46888 0.47716 0.48889 0.65824 0.72253 Eigenvalues --- 1.23226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 RFO step: Lambda=-4.06668444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22650 -0.22650 Iteration 1 RMS(Cart)= 0.01591926 RMS(Int)= 0.00009472 Iteration 2 RMS(Cart)= 0.00012500 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67933 0.00030 -0.00050 0.00272 0.00213 2.68146 R2 2.63446 0.00010 -0.00024 0.00103 0.00077 2.63523 R3 2.81743 -0.00071 -0.00018 -0.00027 -0.00047 2.81696 R4 2.63466 -0.00014 -0.00019 0.00064 0.00044 2.63511 R5 2.82073 -0.00163 -0.00031 -0.00238 -0.00271 2.81802 R6 2.64656 0.00102 -0.00035 0.00196 0.00163 2.64819 R7 2.05623 0.00016 -0.00002 0.00057 0.00054 2.05678 R8 2.63984 -0.00007 -0.00014 0.00072 0.00061 2.64045 R9 2.05851 0.00010 -0.00003 0.00041 0.00038 2.05890 R10 2.64582 0.00132 -0.00026 0.00256 0.00231 2.64813 R11 2.05874 0.00007 -0.00007 0.00029 0.00022 2.05896 R12 2.05656 0.00014 -0.00008 0.00050 0.00042 2.05698 R13 2.10049 -0.00090 0.00075 -0.00052 0.00023 2.10072 R14 3.37345 -0.00261 -0.00011 -0.00507 -0.00515 3.36829 R15 2.09457 0.00036 -0.00047 0.00092 0.00045 2.09503 R16 2.09353 0.00033 -0.00009 0.00126 0.00117 2.09471 R17 3.36546 -0.00105 0.00094 0.00023 0.00121 3.36667 R18 2.10348 -0.00112 0.00026 -0.00273 -0.00247 2.10101 R19 2.72900 0.00150 0.00087 0.00144 0.00231 2.73131 R20 2.73318 0.00036 -0.00023 0.00309 0.00286 2.73605 A1 2.09598 0.00011 0.00017 0.00043 0.00055 2.09653 A2 2.01438 0.00015 0.00030 -0.00064 -0.00045 2.01392 A3 2.17282 -0.00025 -0.00046 0.00022 -0.00009 2.17273 A4 2.09780 0.00001 -0.00010 -0.00066 -0.00081 2.09698 A5 2.01406 0.00004 0.00038 -0.00036 -0.00009 2.01396 A6 2.17133 -0.00004 -0.00026 0.00103 0.00091 2.17223 A7 2.08275 0.00016 0.00020 0.00055 0.00068 2.08343 A8 2.10066 -0.00003 -0.00042 -0.00005 -0.00044 2.10022 A9 2.09978 -0.00013 0.00022 -0.00050 -0.00025 2.09953 A10 2.10279 -0.00008 -0.00004 0.00017 0.00012 2.10291 A11 2.08800 -0.00003 0.00030 -0.00018 0.00012 2.08812 A12 2.09240 0.00011 -0.00026 0.00001 -0.00024 2.09216 A13 2.10321 -0.00017 -0.00012 -0.00022 -0.00036 2.10285 A14 2.09212 0.00015 -0.00018 0.00023 0.00005 2.09217 A15 2.08786 0.00002 0.00030 0.00000 0.00031 2.08817 A16 2.08376 -0.00002 0.00010 -0.00011 -0.00009 2.08367 A17 2.09974 0.00010 -0.00033 0.00037 0.00008 2.09982 A18 2.09968 -0.00008 0.00023 -0.00026 0.00001 2.09970 A19 1.94307 0.00024 -0.00072 0.00080 0.00011 1.94318 A20 1.83920 -0.00065 0.00003 0.00053 0.00045 1.83965 A21 1.95001 0.00024 0.00148 -0.00156 -0.00006 1.94995 A22 1.95784 0.00022 -0.00158 -0.00084 -0.00241 1.95543 A23 1.82077 -0.00018 0.00035 -0.00125 -0.00091 1.81986 A24 1.95612 0.00016 0.00046 0.00233 0.00281 1.95894 A25 1.95215 0.00021 0.00122 -0.00196 -0.00073 1.95142 A26 1.84040 -0.00067 -0.00034 -0.00038 -0.00081 1.83959 A27 1.93580 0.00052 0.00038 0.00386 0.00426 1.94006 A28 1.96705 0.00004 -0.00124 -0.00312 -0.00434 1.96271 A29 1.81718 -0.00007 0.00023 0.00132 0.00153 1.81872 A30 1.95429 0.00002 -0.00020 0.00038 0.00020 1.95449 A31 1.71610 0.00114 -0.00003 0.00108 0.00103 1.71712 A32 1.91030 -0.00053 -0.00247 0.00302 0.00054 1.91084 A33 1.91619 -0.00085 0.00315 -0.00871 -0.00556 1.91063 A34 1.92307 -0.00083 -0.00206 -0.00237 -0.00444 1.91864 A35 1.89777 0.00031 -0.00282 0.01040 0.00760 1.90536 A36 2.06779 0.00081 0.00359 -0.00273 0.00084 2.06863 D1 -0.01542 0.00014 0.00805 0.01247 0.02053 0.00511 D2 3.12360 0.00019 0.00975 0.01659 0.02634 -3.13325 D3 3.12873 0.00024 0.00784 0.01075 0.01859 -3.13586 D4 -0.01544 0.00028 0.00953 0.01487 0.02441 0.00897 D5 0.00978 -0.00006 -0.00575 -0.00820 -0.01395 -0.00417 D6 -3.12979 -0.00012 -0.00558 -0.01012 -0.01571 3.13769 D7 -3.13461 -0.00017 -0.00551 -0.00631 -0.01183 3.13674 D8 0.00900 -0.00022 -0.00535 -0.00824 -0.01359 -0.00459 D9 2.15817 -0.00031 -0.00980 -0.01161 -0.02141 2.13676 D10 0.03154 -0.00031 -0.00747 -0.01136 -0.01883 0.01271 D11 -2.09696 -0.00023 -0.00889 -0.01364 -0.02252 -2.11948 D12 -0.98073 -0.00021 -0.01002 -0.01342 -0.02344 -1.00418 D13 -3.10737 -0.00021 -0.00770 -0.01317 -0.02086 -3.12823 D14 1.04732 -0.00013 -0.00911 -0.01545 -0.02455 1.02276 D15 0.00924 -0.00010 -0.00494 -0.00741 -0.01236 -0.00311 D16 -3.13019 -0.00015 -0.00534 -0.00826 -0.01360 3.13940 D17 -3.12953 -0.00015 -0.00680 -0.01192 -0.01872 3.13493 D18 0.01422 -0.00020 -0.00719 -0.01277 -0.01996 -0.00574 D19 -2.15289 0.00016 -0.00544 -0.00511 -0.01054 -2.16343 D20 -0.00902 -0.00011 -0.00647 -0.01034 -0.01681 -0.02583 D21 2.10998 -0.00021 -0.00671 -0.00796 -0.01469 2.09529 D22 0.98600 0.00020 -0.00367 -0.00079 -0.00445 0.98156 D23 3.12988 -0.00006 -0.00470 -0.00603 -0.01072 3.11916 D24 -1.03432 -0.00016 -0.00494 -0.00365 -0.00860 -1.04291 D25 0.00234 -0.00001 -0.00034 -0.00173 -0.00207 0.00027 D26 -3.13764 -0.00005 -0.00071 -0.00188 -0.00259 -3.14022 D27 -3.14141 0.00003 0.00005 -0.00089 -0.00083 3.14094 D28 0.00180 0.00000 -0.00032 -0.00103 -0.00135 0.00045 D29 -0.00796 0.00009 0.00262 0.00598 0.00860 0.00064 D30 3.13124 0.00011 0.00287 0.00758 0.01045 -3.14150 D31 3.13201 0.00013 0.00299 0.00612 0.00912 3.14113 D32 -0.01198 0.00014 0.00324 0.00772 0.01096 -0.00101 D33 0.00179 -0.00005 0.00047 -0.00093 -0.00046 0.00133 D34 3.14136 0.00001 0.00031 0.00100 0.00130 -3.14053 D35 -3.13741 -0.00007 0.00023 -0.00253 -0.00230 -3.13971 D36 0.00216 -0.00001 0.00006 -0.00060 -0.00054 0.00162 D37 -0.03181 0.00019 0.00305 0.00434 0.00739 -0.02443 D38 1.97408 -0.00038 -0.00008 0.00319 0.00311 1.97719 D39 -2.01153 -0.00040 0.00519 -0.00494 0.00027 -2.01126 D40 -2.14886 0.00019 0.00483 0.00351 0.00834 -2.14052 D41 -0.14297 -0.00038 0.00170 0.00236 0.00406 -0.13890 D42 2.15461 -0.00040 0.00697 -0.00577 0.00122 2.15583 D43 2.09272 0.00016 0.00513 0.00411 0.00923 2.10195 D44 -2.18457 -0.00041 0.00200 0.00296 0.00495 -2.17961 D45 0.11301 -0.00043 0.00728 -0.00517 0.00211 0.11512 D46 0.02421 -0.00005 0.00166 0.00297 0.00463 0.02884 D47 -1.97165 0.00028 0.00512 -0.00012 0.00500 -1.96666 D48 2.01849 -0.00038 0.00424 -0.00289 0.00135 2.01983 D49 2.15852 -0.00022 0.00220 -0.00155 0.00065 2.15917 D50 0.16266 0.00011 0.00566 -0.00465 0.00101 0.16368 D51 -2.13038 -0.00055 0.00478 -0.00741 -0.00264 -2.13302 D52 -2.08273 -0.00026 0.00152 -0.00169 -0.00015 -2.08288 D53 2.20459 0.00006 0.00499 -0.00479 0.00021 2.20481 D54 -0.08845 -0.00060 0.00410 -0.00755 -0.00344 -0.09189 Item Value Threshold Converged? Maximum Force 0.002606 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.063475 0.001800 NO RMS Displacement 0.015924 0.001200 NO Predicted change in Energy=-6.175349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087931 0.949046 -0.488752 2 6 0 0.324808 0.943239 -0.621451 3 6 0 1.022536 2.145235 -0.734760 4 6 0 0.314948 3.354742 -0.719957 5 6 0 -1.076502 3.360510 -0.592718 6 6 0 -1.784802 2.156886 -0.477267 7 6 0 -1.724067 -0.393646 -0.367901 8 6 0 0.960524 -0.405659 -0.632167 9 1 0 2.106342 2.144385 -0.834633 10 1 0 0.855580 4.296420 -0.809481 11 1 0 -1.616582 4.306730 -0.582459 12 1 0 -2.868860 2.164758 -0.379285 13 1 0 -2.314310 -0.478594 0.570273 14 1 0 1.733162 -0.503041 0.156664 15 16 0 -0.378477 -1.561446 -0.419553 16 8 0 -0.262168 -2.219893 0.861834 17 8 0 -0.494289 -2.378892 -1.608945 18 1 0 -2.464618 -0.570885 -1.173663 19 1 0 1.514751 -0.580559 -1.579983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418969 0.000000 3 C 2.438331 1.394438 0.000000 4 C 2.794441 2.413535 1.401360 0.000000 5 C 2.413732 2.794225 2.429615 1.397267 0.000000 6 C 1.394503 2.438069 2.819146 2.429549 1.401331 7 C 1.490669 2.459561 3.758235 4.281581 3.816225 8 C 2.460073 1.491233 2.553709 3.816424 4.281946 9 H 3.428097 2.159181 1.088399 2.164996 3.415843 10 H 3.883944 3.400132 2.158948 1.089521 2.157743 11 H 3.400338 3.883760 3.414704 2.157775 1.089552 12 H 2.159085 3.427866 3.907647 3.415955 2.165161 13 H 2.159559 3.225951 4.440960 4.824122 4.198028 14 H 3.237851 2.163481 2.883225 4.202652 4.835578 15 S 2.609728 2.609372 3.975132 4.973931 4.974222 16 O 3.542335 3.542609 4.822232 5.823374 5.824068 17 O 3.561237 3.561266 4.851049 5.858304 5.857681 18 H 2.162074 3.221554 4.441868 4.831396 4.209541 19 H 3.210051 2.157941 2.895968 4.203067 4.818850 6 7 8 9 10 6 C 0.000000 7 C 2.553598 0.000000 8 C 3.758649 2.697594 0.000000 9 H 3.907540 4.618601 2.802966 0.000000 10 H 3.414615 5.370875 4.706592 2.489235 0.000000 11 H 2.158980 4.706498 5.371272 4.312713 2.482586 12 H 1.088505 2.802876 4.619002 4.996038 4.312831 13 H 2.885043 1.111653 3.489372 5.328785 5.895141 14 H 4.455687 3.498510 1.108471 2.851455 4.973772 15 S 3.975811 1.782425 1.781565 4.481050 5.999129 16 O 4.823671 2.642835 2.649238 5.247359 6.819458 17 O 4.849680 2.644569 2.638981 5.274740 6.857192 18 H 2.896179 1.108640 3.471616 5.327412 5.903136 19 H 4.426809 3.463239 1.111806 2.886321 4.981276 11 12 13 14 15 11 H 0.000000 12 H 2.489482 0.000000 13 H 4.971412 2.862952 0.000000 14 H 5.907706 5.346307 4.068624 0.000000 15 S 5.999578 4.481989 2.428945 2.431310 0.000000 16 O 6.820354 5.249799 2.707105 2.725104 1.445349 17 O 6.856439 5.272135 3.416518 3.405544 1.447855 18 H 4.985962 2.877185 1.752833 4.404059 2.429378 19 H 5.889474 5.309848 4.392688 1.752044 2.427561 16 17 18 19 16 O 0.000000 17 O 2.486747 0.000000 18 H 3.422465 2.709346 0.000000 19 H 3.436180 2.696494 4.000071 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701104 -0.709693 0.009701 2 6 0 0.701172 0.709274 0.007447 3 6 0 1.906973 1.409541 -0.003911 4 6 0 3.114626 0.698657 -0.009241 5 6 0 3.114773 -0.698598 -0.003582 6 6 0 1.907246 -1.409585 0.006730 7 6 0 -0.645615 -1.348771 0.014440 8 6 0 -0.645880 1.348811 0.022235 9 1 0 1.910534 2.497927 -0.007732 10 1 0 4.059323 1.241378 -0.016819 11 1 0 4.059601 -1.241192 -0.007721 12 1 0 1.910791 -2.498072 0.012118 13 1 0 -0.775384 -2.025192 -0.858136 14 1 0 -0.781380 2.043337 -0.830983 15 16 0 -1.810069 0.000545 -0.006320 16 8 0 -2.529442 -0.002752 -1.259925 17 8 0 -2.569305 0.001812 1.226499 18 1 0 -0.783615 -2.008588 0.894600 19 1 0 -0.775181 1.991392 0.920280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5295187 0.6740722 0.5985028 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 340.8060544801 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006236 -0.000021 0.000173 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101595491211 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9971 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 0.000360250 0.000093262 -0.000371957 2 6 -0.000231738 -0.000155440 0.000138422 3 6 -0.000310144 -0.000903336 -0.000027225 4 6 -0.000861725 0.000257836 0.000063835 5 6 0.000863062 0.000244121 -0.000104507 6 6 0.000228620 -0.000960234 0.000148817 7 6 0.000657672 -0.000652313 0.001534915 8 6 -0.000471041 -0.000287244 -0.000486356 9 1 -0.000019054 0.000087830 -0.000014096 10 1 0.000068582 -0.000114180 0.000049558 11 1 -0.000061398 -0.000132884 -0.000030942 12 1 0.000067780 0.000112349 0.000042215 13 1 0.000166058 -0.000041428 -0.000792373 14 1 0.000104520 0.000040769 0.000272062 15 16 -0.000557196 0.000956826 -0.002380945 16 8 0.000396182 0.000540301 0.000796510 17 8 -0.000067231 0.001023648 0.000698602 18 1 -0.000226491 0.000009284 -0.000246118 19 1 -0.000106706 -0.000119166 0.000709583 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380945 RMS 0.000571854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001452427 RMS 0.000348926 Search for a local minimum. Step number 44 out of a maximum of 114 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 41 42 43 44 DE= -6.49D-05 DEPred=-6.18D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.28D-02 DXNew= 5.0454D+00 2.7848D-01 Trust test= 1.05D+00 RLast= 9.28D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00671 0.01607 0.01666 0.02062 0.02087 Eigenvalues --- 0.02133 0.02149 0.02189 0.02242 0.02736 Eigenvalues --- 0.02851 0.05911 0.06777 0.07222 0.07730 Eigenvalues --- 0.08172 0.09070 0.09570 0.09892 0.10530 Eigenvalues --- 0.11802 0.14987 0.15994 0.16001 0.16015 Eigenvalues --- 0.16941 0.21995 0.22250 0.22600 0.24620 Eigenvalues --- 0.25700 0.26738 0.33653 0.33674 0.33801 Eigenvalues --- 0.33906 0.35302 0.35887 0.36705 0.37610 Eigenvalues --- 0.38135 0.39391 0.41657 0.42531 0.45092 Eigenvalues --- 0.46579 0.47461 0.47881 0.65262 0.70815 Eigenvalues --- 1.18011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 RFO step: Lambda=-1.66984558D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00442 0.06066 -0.06509 Iteration 1 RMS(Cart)= 0.00178651 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68146 -0.00046 -0.00014 0.00072 0.00057 2.68203 R2 2.63523 -0.00077 -0.00007 -0.00113 -0.00121 2.63402 R3 2.81696 -0.00047 -0.00005 -0.00007 -0.00013 2.81682 R4 2.63511 -0.00075 -0.00005 -0.00092 -0.00098 2.63413 R5 2.81802 -0.00072 -0.00010 -0.00038 -0.00049 2.81753 R6 2.64819 0.00011 -0.00009 0.00069 0.00060 2.64878 R7 2.05678 -0.00002 0.00000 0.00008 0.00008 2.05685 R8 2.64045 -0.00081 -0.00004 -0.00138 -0.00141 2.63904 R9 2.05890 -0.00007 -0.00001 -0.00012 -0.00013 2.05877 R10 2.64813 0.00011 -0.00006 0.00059 0.00053 2.64866 R11 2.05896 -0.00009 -0.00002 -0.00020 -0.00022 2.05874 R12 2.05698 -0.00006 -0.00002 -0.00009 -0.00011 2.05687 R13 2.10072 -0.00075 0.00022 -0.00172 -0.00150 2.09922 R14 3.36829 -0.00145 -0.00005 -0.00040 -0.00045 3.36785 R15 2.09503 0.00033 -0.00013 0.00159 0.00146 2.09648 R16 2.09471 0.00026 -0.00002 0.00195 0.00193 2.09664 R17 3.36667 -0.00127 0.00028 -0.00303 -0.00274 3.36392 R18 2.10101 -0.00064 0.00006 -0.00150 -0.00144 2.09957 R19 2.73131 0.00049 0.00026 0.00056 0.00082 2.73213 R20 2.73605 -0.00115 -0.00005 -0.00076 -0.00082 2.73523 A1 2.09653 0.00005 0.00005 0.00002 0.00006 2.09659 A2 2.01392 0.00018 0.00008 0.00016 0.00021 2.01414 A3 2.17273 -0.00023 -0.00013 -0.00018 -0.00027 2.17246 A4 2.09698 0.00002 -0.00003 -0.00028 -0.00033 2.09665 A5 2.01396 0.00016 0.00011 0.00019 0.00027 2.01424 A6 2.17223 -0.00017 -0.00007 0.00009 0.00006 2.17229 A7 2.08343 0.00006 0.00006 0.00021 0.00025 2.08368 A8 2.10022 0.00006 -0.00012 0.00070 0.00058 2.10080 A9 2.09953 -0.00012 0.00006 -0.00091 -0.00084 2.09870 A10 2.10291 -0.00009 -0.00001 -0.00006 -0.00008 2.10283 A11 2.08812 -0.00007 0.00009 -0.00080 -0.00071 2.08741 A12 2.09216 0.00016 -0.00008 0.00086 0.00079 2.09294 A13 2.10285 -0.00007 -0.00004 -0.00002 -0.00006 2.10279 A14 2.09217 0.00016 -0.00005 0.00090 0.00084 2.09301 A15 2.08817 -0.00008 0.00009 -0.00088 -0.00079 2.08739 A16 2.08367 0.00004 0.00003 0.00014 0.00015 2.08381 A17 2.09982 0.00009 -0.00009 0.00080 0.00072 2.10054 A18 2.09970 -0.00013 0.00007 -0.00094 -0.00086 2.09884 A19 1.94318 0.00023 -0.00021 0.00235 0.00215 1.94533 A20 1.83965 -0.00064 0.00001 -0.00146 -0.00148 1.83817 A21 1.94995 0.00021 0.00042 -0.00123 -0.00080 1.94916 A22 1.95543 0.00029 -0.00047 0.00238 0.00192 1.95735 A23 1.81986 -0.00019 0.00010 -0.00163 -0.00153 1.81832 A24 1.95894 0.00014 0.00014 -0.00028 -0.00013 1.95881 A25 1.95142 0.00017 0.00035 -0.00140 -0.00104 1.95038 A26 1.83959 -0.00058 -0.00010 -0.00069 -0.00082 1.83877 A27 1.94006 0.00031 0.00013 0.00239 0.00252 1.94258 A28 1.96271 0.00020 -0.00038 0.00014 -0.00023 1.96248 A29 1.81872 -0.00013 0.00007 -0.00176 -0.00169 1.81703 A30 1.95449 0.00007 -0.00006 0.00143 0.00138 1.95586 A31 1.71712 0.00089 -0.00001 0.00182 0.00181 1.71893 A32 1.91084 -0.00038 -0.00071 0.00132 0.00062 1.91146 A33 1.91063 -0.00027 0.00088 -0.00123 -0.00035 1.91028 A34 1.91864 -0.00071 -0.00061 -0.00169 -0.00231 1.91633 A35 1.90536 -0.00016 -0.00078 -0.00104 -0.00182 1.90354 A36 2.06863 0.00065 0.00104 0.00096 0.00199 2.07062 D1 0.00511 -0.00004 0.00241 -0.00115 0.00126 0.00637 D2 -3.13325 -0.00007 0.00292 -0.00125 0.00167 -3.13157 D3 -3.13586 0.00005 0.00234 -0.00015 0.00219 -3.13368 D4 0.00897 0.00003 0.00285 -0.00025 0.00260 0.01157 D5 -0.00417 0.00006 -0.00171 0.00142 -0.00030 -0.00447 D6 3.13769 0.00006 -0.00167 0.00070 -0.00098 3.13671 D7 3.13674 -0.00005 -0.00164 0.00033 -0.00131 3.13543 D8 -0.00459 -0.00004 -0.00160 -0.00039 -0.00199 -0.00658 D9 2.13676 -0.00007 -0.00291 0.00312 0.00021 2.13697 D10 0.01271 -0.00015 -0.00223 -0.00018 -0.00241 0.01030 D11 -2.11948 -0.00003 -0.00265 0.00181 -0.00085 -2.12032 D12 -1.00418 0.00003 -0.00298 0.00416 0.00118 -1.00300 D13 -3.12823 -0.00005 -0.00230 0.00087 -0.00143 -3.12967 D14 1.02276 0.00007 -0.00273 0.00285 0.00013 1.02289 D15 -0.00311 0.00001 -0.00147 0.00071 -0.00076 -0.00388 D16 3.13940 0.00000 -0.00159 -0.00023 -0.00182 3.13758 D17 3.13493 0.00004 -0.00204 0.00082 -0.00122 3.13372 D18 -0.00574 0.00003 -0.00216 -0.00012 -0.00227 -0.00801 D19 -2.16343 0.00014 -0.00161 0.00163 0.00002 -2.16341 D20 -0.02583 0.00011 -0.00193 0.00053 -0.00140 -0.02722 D21 2.09529 0.00001 -0.00199 0.00317 0.00117 2.09646 D22 0.98156 0.00012 -0.00107 0.00152 0.00045 0.98201 D23 3.11916 0.00008 -0.00140 0.00043 -0.00096 3.11820 D24 -1.04291 -0.00002 -0.00146 0.00307 0.00161 -1.04130 D25 0.00027 0.00000 -0.00011 -0.00057 -0.00068 -0.00041 D26 -3.14022 -0.00002 -0.00022 -0.00146 -0.00167 3.14129 D27 3.14094 0.00001 0.00001 0.00037 0.00038 3.14132 D28 0.00045 -0.00001 -0.00010 -0.00052 -0.00062 -0.00017 D29 0.00064 0.00001 0.00079 0.00086 0.00165 0.00230 D30 -3.14150 0.00000 0.00087 0.00127 0.00214 -3.13936 D31 3.14113 0.00004 0.00090 0.00175 0.00265 -3.13940 D32 -0.00101 0.00002 0.00098 0.00215 0.00313 0.00212 D33 0.00133 -0.00004 0.00013 -0.00128 -0.00115 0.00018 D34 -3.14053 -0.00005 0.00009 -0.00056 -0.00047 -3.14100 D35 -3.13971 -0.00003 0.00006 -0.00169 -0.00163 -3.14134 D36 0.00162 -0.00003 0.00002 -0.00097 -0.00095 0.00066 D37 -0.02443 0.00017 0.00091 0.00041 0.00132 -0.02311 D38 1.97719 -0.00033 -0.00001 -0.00020 -0.00021 1.97698 D39 -2.01126 0.00003 0.00149 0.00113 0.00262 -2.00864 D40 -2.14052 0.00014 0.00142 -0.00287 -0.00145 -2.14197 D41 -0.13890 -0.00036 0.00051 -0.00349 -0.00298 -0.14188 D42 2.15583 0.00000 0.00201 -0.00215 -0.00014 2.15569 D43 2.10195 0.00009 0.00152 -0.00221 -0.00069 2.10126 D44 -2.17961 -0.00041 0.00060 -0.00282 -0.00222 -2.18184 D45 0.11512 -0.00005 0.00210 -0.00149 0.00061 0.11573 D46 0.02884 -0.00016 0.00050 -0.00053 -0.00003 0.02881 D47 -1.96666 0.00008 0.00149 -0.00230 -0.00080 -1.96746 D48 2.01983 -0.00011 0.00122 -0.00141 -0.00019 2.01965 D49 2.15917 -0.00022 0.00063 -0.00262 -0.00199 2.15719 D50 0.16368 0.00002 0.00163 -0.00439 -0.00276 0.16092 D51 -2.13302 -0.00017 0.00136 -0.00350 -0.00214 -2.13516 D52 -2.08288 -0.00020 0.00044 -0.00380 -0.00336 -2.08624 D53 2.20481 0.00003 0.00143 -0.00557 -0.00413 2.20068 D54 -0.09189 -0.00015 0.00116 -0.00468 -0.00351 -0.09540 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.008425 0.001800 NO RMS Displacement 0.001787 0.001200 NO Predicted change in Energy=-1.333843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088336 0.948836 -0.488739 2 6 0 0.324684 0.942626 -0.621617 3 6 0 1.022159 2.144241 -0.734170 4 6 0 0.314652 3.354163 -0.719442 5 6 0 -1.076198 3.360040 -0.593846 6 6 0 -1.784685 2.156247 -0.477924 7 6 0 -1.724901 -0.393378 -0.365728 8 6 0 0.960137 -0.406096 -0.633845 9 1 0 2.106149 2.144144 -0.832498 10 1 0 0.856306 4.295372 -0.806889 11 1 0 -1.617081 4.305690 -0.585543 12 1 0 -2.868752 2.165099 -0.380776 13 1 0 -2.315425 -0.478758 0.571288 14 1 0 1.733342 -0.503418 0.155873 15 16 0 -0.378538 -1.559803 -0.420047 16 8 0 -0.257710 -2.218074 0.861501 17 8 0 -0.494790 -2.374989 -1.610421 18 1 0 -2.466568 -0.570599 -1.171528 19 1 0 1.515600 -0.582005 -1.579854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419269 0.000000 3 C 2.437913 1.393922 0.000000 4 C 2.794137 2.413541 1.401675 0.000000 5 C 2.413525 2.794125 2.429189 1.396521 0.000000 6 C 1.393865 2.437819 2.818542 2.429105 1.401610 7 C 1.490599 2.459916 3.757872 4.281233 3.815889 8 C 2.460313 1.490973 2.553064 3.816219 4.281594 9 H 3.428070 2.159104 1.088440 2.164807 3.415068 10 H 3.883576 3.399685 2.158740 1.089455 2.157500 11 H 3.399619 3.883549 3.414606 2.157527 1.089438 12 H 2.158897 3.427898 3.906982 3.415059 2.164840 13 H 2.160423 3.227001 4.441150 4.824373 4.198761 14 H 3.238277 2.163296 2.882370 4.202355 4.835484 15 S 2.608026 2.607164 3.972477 4.971641 4.972102 16 O 3.541526 3.539611 4.818094 5.820378 5.822656 17 O 3.557847 3.557504 4.846895 5.854248 5.853377 18 H 2.162037 3.222319 4.442167 4.831492 4.209129 19 H 3.211619 2.158935 2.896737 4.204284 4.819684 6 7 8 9 10 6 C 0.000000 7 C 2.552793 0.000000 8 C 3.758186 2.698422 0.000000 9 H 3.906975 4.618857 2.802950 0.000000 10 H 3.414515 5.370441 4.705798 2.488081 0.000000 11 H 2.158652 4.705442 5.370783 4.312274 2.483293 12 H 1.088447 2.802575 4.619035 4.995411 4.312273 13 H 2.885443 1.110859 3.490979 5.329216 5.895046 14 H 4.455562 3.499089 1.109492 2.850517 4.972373 15 S 3.973616 1.782188 1.780112 4.479175 5.996463 16 O 4.822903 2.643531 2.646219 5.242748 6.815390 17 O 4.845459 2.643712 2.635726 5.271869 6.853090 18 H 2.895123 1.109410 3.472531 5.328649 5.903569 19 H 4.427658 3.465622 1.111043 2.887763 4.982063 11 12 13 14 15 11 H 0.000000 12 H 2.488119 0.000000 13 H 4.971608 2.864014 0.000000 14 H 5.907838 5.346798 4.070098 0.000000 15 S 5.997115 4.480804 2.429596 2.430570 0.000000 16 O 6.819188 5.251000 2.709914 2.720707 1.445782 17 O 6.851378 5.268788 3.416176 3.403989 1.447423 18 H 4.984295 2.875950 1.751767 4.405196 2.429633 19 H 5.889984 5.311019 4.394864 1.751096 2.426727 16 17 18 19 16 O 0.000000 17 O 2.488218 0.000000 18 H 3.424389 2.708571 0.000000 19 H 3.432429 2.693955 4.003064 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700594 -0.710080 0.009033 2 6 0 0.699793 0.709188 0.007938 3 6 0 1.904942 1.409544 -0.003654 4 6 0 3.113251 0.699156 -0.009444 5 6 0 3.114054 -0.697351 -0.003186 6 6 0 1.906575 -1.408980 0.006200 7 6 0 -0.645537 -1.350245 0.011209 8 6 0 -0.647225 1.348142 0.024704 9 1 0 1.908815 2.497968 -0.008305 10 1 0 4.057197 1.243021 -0.018792 11 1 0 4.058588 -1.240237 -0.005664 12 1 0 1.911504 -2.497403 0.011613 13 1 0 -0.775463 -2.026270 -0.860637 14 1 0 -0.782950 2.043697 -0.828966 15 16 0 -1.808942 -0.000289 -0.006086 16 8 0 -2.528161 0.001529 -1.260281 17 8 0 -2.565862 -0.000490 1.227650 18 1 0 -0.783285 -2.011828 0.891053 19 1 0 -0.777829 1.991118 0.921332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5286204 0.6747700 0.5990825 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 340.8599903822 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000584 -0.000050 -0.000100 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) = -0.101613385105 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9971 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 0.000385278 -0.000097291 -0.000166218 2 6 -0.000275482 -0.000087727 -0.000056728 3 6 -0.000101951 -0.000643663 0.000015662 4 6 -0.000432604 0.000241735 0.000085462 5 6 0.000464829 0.000262426 -0.000104039 6 6 0.000027207 -0.000644421 0.000080754 7 6 0.000594162 -0.000748030 0.000822296 8 6 0.000023246 0.000098006 0.000269770 9 1 -0.000024424 0.000041720 -0.000060628 10 1 0.000056964 -0.000050748 -0.000018258 11 1 -0.000055467 -0.000036110 0.000017321 12 1 0.000017774 0.000065065 0.000074744 13 1 0.000137890 -0.000002535 -0.000466789 14 1 -0.000134008 0.000043884 0.000038939 15 16 -0.000463001 0.000521098 -0.001760239 16 8 0.000128201 0.000512796 0.000444620 17 8 -0.000298257 0.000567580 0.000488617 18 1 -0.000011709 0.000021770 -0.000058482 19 1 -0.000038648 -0.000065554 0.000353199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760239 RMS 0.000385511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337001 RMS 0.000232174 Search for a local minimum. Step number 45 out of a maximum of 114 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 41 42 43 44 45 DE= -1.79D-05 DEPred=-1.33D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-02 DXNew= 5.0454D+00 4.6385D-02 Trust test= 1.34D+00 RLast= 1.55D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 -1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00702 0.01583 0.01694 0.02021 0.02088 Eigenvalues --- 0.02127 0.02160 0.02189 0.02242 0.02509 Eigenvalues --- 0.03038 0.05903 0.06849 0.07390 0.07836 Eigenvalues --- 0.07961 0.09045 0.09565 0.10047 0.10679 Eigenvalues --- 0.11853 0.15165 0.15994 0.16001 0.16019 Eigenvalues --- 0.16887 0.21999 0.22479 0.22656 0.24595 Eigenvalues --- 0.26148 0.26568 0.28609 0.33656 0.33695 Eigenvalues --- 0.33812 0.33917 0.35643 0.36534 0.37654 Eigenvalues --- 0.37804 0.39243 0.41048 0.42111 0.45298 Eigenvalues --- 0.46260 0.47331 0.47932 0.65809 0.69616 Eigenvalues --- 0.98277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 RFO step: Lambda=-9.36191608D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86972 -0.78359 -0.17766 0.09152 Iteration 1 RMS(Cart)= 0.00233356 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68203 -0.00040 0.00088 -0.00024 0.00066 2.68269 R2 2.63402 -0.00036 -0.00088 -0.00014 -0.00102 2.63300 R3 2.81682 -0.00029 -0.00008 0.00022 0.00014 2.81696 R4 2.63413 -0.00044 -0.00073 -0.00034 -0.00107 2.63306 R5 2.81753 -0.00050 -0.00053 0.00007 -0.00046 2.81707 R6 2.64878 0.00018 0.00080 0.00039 0.00118 2.64996 R7 2.05685 -0.00002 0.00013 -0.00003 0.00010 2.05695 R8 2.63904 -0.00034 -0.00112 0.00001 -0.00112 2.63793 R9 2.05877 -0.00001 -0.00006 0.00008 0.00001 2.05878 R10 2.64866 0.00024 0.00076 0.00053 0.00129 2.64995 R11 2.05874 0.00000 -0.00014 0.00013 -0.00001 2.05873 R12 2.05687 -0.00001 -0.00003 0.00007 0.00004 2.05691 R13 2.09922 -0.00047 -0.00159 0.00001 -0.00159 2.09763 R14 3.36785 -0.00134 -0.00079 -0.00183 -0.00263 3.36522 R15 2.09648 0.00005 0.00149 0.00015 0.00164 2.09812 R16 2.09664 -0.00007 0.00181 -0.00006 0.00175 2.09839 R17 3.36392 -0.00053 -0.00266 0.00118 -0.00150 3.36243 R18 2.09957 -0.00031 -0.00157 -0.00020 -0.00177 2.09780 R19 2.73213 0.00017 0.00056 -0.00024 0.00031 2.73245 R20 2.73523 -0.00070 -0.00037 -0.00026 -0.00063 2.73461 A1 2.09659 0.00003 0.00003 0.00009 0.00014 2.09673 A2 2.01414 0.00014 0.00003 0.00022 0.00028 2.01442 A3 2.17246 -0.00017 -0.00006 -0.00032 -0.00042 2.17204 A4 2.09665 0.00009 -0.00032 -0.00002 -0.00032 2.09633 A5 2.01424 0.00003 0.00008 0.00012 0.00023 2.01447 A6 2.17229 -0.00012 0.00023 -0.00010 0.00009 2.17238 A7 2.08368 0.00004 0.00020 0.00021 0.00042 2.08411 A8 2.10080 0.00003 0.00064 -0.00005 0.00058 2.10139 A9 2.09870 -0.00006 -0.00084 -0.00016 -0.00101 2.09769 A10 2.10283 -0.00009 -0.00004 -0.00014 -0.00018 2.10265 A11 2.08741 -0.00003 -0.00073 -0.00017 -0.00090 2.08651 A12 2.09294 0.00012 0.00077 0.00031 0.00108 2.09402 A13 2.10279 -0.00009 -0.00003 -0.00021 -0.00023 2.10255 A14 2.09301 0.00011 0.00081 0.00029 0.00110 2.09411 A15 2.08739 -0.00003 -0.00078 -0.00008 -0.00087 2.08652 A16 2.08381 0.00002 0.00008 0.00007 0.00017 2.08399 A17 2.10054 0.00005 0.00076 0.00013 0.00088 2.10141 A18 2.09884 -0.00007 -0.00084 -0.00020 -0.00105 2.09779 A19 1.94533 0.00007 0.00217 -0.00049 0.00167 1.94700 A20 1.83817 -0.00030 -0.00126 -0.00009 -0.00132 1.83686 A21 1.94916 0.00013 -0.00130 0.00004 -0.00127 1.94789 A22 1.95735 0.00016 0.00210 0.00056 0.00266 1.96001 A23 1.81832 -0.00008 -0.00155 -0.00041 -0.00196 1.81636 A24 1.95881 0.00003 -0.00005 0.00040 0.00034 1.95915 A25 1.95038 0.00012 -0.00146 0.00039 -0.00108 1.94929 A26 1.83877 -0.00037 -0.00064 -0.00073 -0.00135 1.83742 A27 1.94258 0.00017 0.00241 0.00023 0.00264 1.94522 A28 1.96248 0.00015 -0.00007 -0.00033 -0.00041 1.96207 A29 1.81703 -0.00006 -0.00143 0.00015 -0.00127 1.81576 A30 1.95586 0.00002 0.00130 0.00033 0.00162 1.95748 A31 1.71893 0.00050 0.00168 0.00056 0.00225 1.72118 A32 1.91146 -0.00036 0.00158 -0.00146 0.00013 1.91159 A33 1.91028 -0.00025 -0.00206 -0.00005 -0.00211 1.90817 A34 1.91633 -0.00045 -0.00156 -0.00139 -0.00295 1.91338 A35 1.90354 0.00015 0.00021 0.00064 0.00086 1.90440 A36 2.07062 0.00042 0.00035 0.00151 0.00187 2.07249 D1 0.00637 -0.00006 -0.00039 -0.00102 -0.00142 0.00495 D2 -3.13157 -0.00010 -0.00021 -0.00186 -0.00207 -3.13365 D3 -3.13368 0.00002 0.00033 -0.00098 -0.00064 -3.13432 D4 0.01157 -0.00003 0.00051 -0.00181 -0.00130 0.01027 D5 -0.00447 0.00006 0.00086 0.00061 0.00148 -0.00299 D6 3.13671 0.00008 0.00005 0.00146 0.00151 3.13823 D7 3.13543 -0.00002 0.00007 0.00056 0.00063 3.13605 D8 -0.00658 0.00000 -0.00074 0.00141 0.00067 -0.00591 D9 2.13697 -0.00006 0.00229 0.00036 0.00266 2.13963 D10 0.01030 -0.00011 -0.00069 0.00001 -0.00069 0.00962 D11 -2.12032 -0.00003 0.00092 -0.00044 0.00047 -2.11986 D12 -1.00300 0.00002 0.00306 0.00041 0.00347 -0.99953 D13 -3.12967 -0.00003 0.00007 0.00006 0.00013 -3.12954 D14 1.02289 0.00004 0.00168 -0.00039 0.00128 1.02417 D15 -0.00388 0.00002 0.00027 0.00065 0.00092 -0.00296 D16 3.13758 0.00003 -0.00060 0.00121 0.00061 3.13819 D17 3.13372 0.00007 0.00008 0.00156 0.00164 3.13536 D18 -0.00801 0.00008 -0.00079 0.00212 0.00133 -0.00668 D19 -2.16341 0.00015 0.00131 0.00330 0.00460 -2.15881 D20 -0.02722 0.00015 -0.00005 0.00266 0.00260 -0.02462 D21 2.09646 0.00004 0.00247 0.00273 0.00520 2.10166 D22 0.98201 0.00010 0.00149 0.00243 0.00391 0.98592 D23 3.11820 0.00011 0.00014 0.00178 0.00192 3.12011 D24 -1.04130 -0.00001 0.00266 0.00185 0.00451 -1.03679 D25 -0.00041 0.00001 -0.00063 0.00013 -0.00051 -0.00092 D26 3.14129 0.00001 -0.00139 0.00033 -0.00106 3.14023 D27 3.14132 0.00000 0.00024 -0.00044 -0.00020 3.14111 D28 -0.00017 0.00000 -0.00052 -0.00024 -0.00076 -0.00092 D29 0.00230 -0.00001 0.00112 -0.00054 0.00058 0.00288 D30 -3.13936 -0.00003 0.00160 -0.00053 0.00107 -3.13830 D31 -3.13940 0.00000 0.00188 -0.00074 0.00114 -3.13826 D32 0.00212 -0.00002 0.00236 -0.00073 0.00163 0.00375 D33 0.00018 -0.00003 -0.00123 0.00016 -0.00107 -0.00088 D34 -3.14100 -0.00004 -0.00042 -0.00069 -0.00111 3.14108 D35 -3.14134 -0.00001 -0.00171 0.00016 -0.00155 3.14029 D36 0.00066 -0.00002 -0.00090 -0.00069 -0.00159 -0.00093 D37 -0.02311 0.00017 0.00055 0.00137 0.00193 -0.02118 D38 1.97698 -0.00022 0.00011 -0.00039 -0.00027 1.97671 D39 -2.00864 -0.00014 0.00021 0.00043 0.00064 -2.00800 D40 -2.14197 0.00019 -0.00249 0.00171 -0.00078 -2.14275 D41 -0.14188 -0.00020 -0.00293 -0.00005 -0.00298 -0.14486 D42 2.15569 -0.00013 -0.00283 0.00077 -0.00207 2.15362 D43 2.10126 0.00015 -0.00188 0.00159 -0.00029 2.10097 D44 -2.18184 -0.00023 -0.00232 -0.00017 -0.00248 -2.18432 D45 0.11573 -0.00016 -0.00223 0.00065 -0.00158 0.11415 D46 0.02881 -0.00018 -0.00030 -0.00227 -0.00257 0.02624 D47 -1.96746 0.00013 -0.00234 -0.00045 -0.00279 -1.97024 D48 2.01965 -0.00019 -0.00176 -0.00187 -0.00362 2.01603 D49 2.15719 -0.00019 -0.00256 -0.00246 -0.00502 2.15216 D50 0.16092 0.00012 -0.00460 -0.00065 -0.00524 0.15568 D51 -2.13516 -0.00020 -0.00402 -0.00206 -0.00608 -2.14124 D52 -2.08624 -0.00016 -0.00355 -0.00227 -0.00583 -2.09207 D53 2.20068 0.00016 -0.00559 -0.00046 -0.00605 2.19463 D54 -0.09540 -0.00016 -0.00501 -0.00187 -0.00688 -0.10229 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.009361 0.001800 NO RMS Displacement 0.002334 0.001200 NO Predicted change in Energy=-1.022701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.088214 0.948274 -0.488577 2 6 0 0.325078 0.942021 -0.622300 3 6 0 1.021783 2.143321 -0.735981 4 6 0 0.314160 3.353891 -0.720541 5 6 0 -1.075984 3.359723 -0.593699 6 6 0 -1.784330 2.155183 -0.476447 7 6 0 -1.725152 -0.393805 -0.365135 8 6 0 0.960860 -0.406290 -0.633151 9 1 0 2.105712 2.144148 -0.835553 10 1 0 0.856772 4.294556 -0.807985 11 1 0 -1.618008 4.304718 -0.585719 12 1 0 -2.868230 2.164937 -0.377291 13 1 0 -2.317412 -0.479702 0.569742 14 1 0 1.731689 -0.502867 0.160274 15 16 0 -0.378802 -1.558024 -0.421500 16 8 0 -0.255360 -2.216545 0.859857 17 8 0 -0.497788 -2.370626 -1.612968 18 1 0 -2.467284 -0.569893 -1.171948 19 1 0 1.520554 -0.583683 -1.575283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419618 0.000000 3 C 2.437506 1.393357 0.000000 4 C 2.794181 2.413895 1.402301 0.000000 5 C 2.413770 2.794473 2.429095 1.395930 0.000000 6 C 1.393324 2.437753 2.818115 2.429020 1.402291 7 C 1.490673 2.460490 3.757684 4.281393 3.816102 8 C 2.460579 1.490731 2.552411 3.816388 4.281722 9 H 3.428072 2.158992 1.088493 2.164801 3.414573 10 H 3.883632 3.399511 2.158756 1.089462 2.157632 11 H 3.399387 3.883897 3.415072 2.157666 1.089436 12 H 2.158960 3.428231 3.906575 3.414533 2.164831 13 H 2.161037 3.228779 4.442453 4.825601 4.199514 14 H 3.237078 2.163025 2.882629 4.202357 4.834367 15 S 2.605628 2.604994 3.969949 4.969560 4.969905 16 O 3.539492 3.536981 4.815208 5.818227 5.820740 17 O 3.553584 3.554175 4.842925 5.850280 5.848942 18 H 2.161865 3.222620 4.441305 4.830763 4.208559 19 H 3.214575 2.159886 2.896506 4.206002 4.822443 6 7 8 9 10 6 C 0.000000 7 C 2.552104 0.000000 8 C 3.757894 2.699379 0.000000 9 H 3.906598 4.619310 2.802926 0.000000 10 H 3.415004 5.370585 4.705248 2.486939 0.000000 11 H 2.158727 4.704919 5.370885 4.312374 2.484761 12 H 1.088469 2.802487 4.619372 4.995051 4.312356 13 H 2.884668 1.110020 3.492765 5.331367 5.896364 14 H 4.453430 3.498243 1.110418 2.852763 4.971748 15 S 3.970697 1.780798 1.779320 4.477760 5.994056 16 O 4.820318 2.642589 2.642969 5.240680 6.812707 17 O 4.840436 2.640328 2.635586 5.269324 6.848904 18 H 2.894164 1.110277 3.474081 5.328365 5.902938 19 H 4.430697 3.469167 1.110107 2.886290 4.982627 11 12 13 14 15 11 H 0.000000 12 H 2.486998 0.000000 13 H 4.971411 2.862583 0.000000 14 H 5.906763 5.344662 4.069818 0.000000 15 S 5.994526 4.478799 2.429722 2.430225 0.000000 16 O 6.817138 5.249286 2.711614 2.715598 1.445948 17 O 6.846193 5.264715 3.413334 3.406388 1.447092 18 H 4.982646 2.876027 1.750451 4.405756 2.429266 19 H 5.892900 5.315215 4.397945 1.750219 2.426542 16 17 18 19 16 O 0.000000 17 O 2.489454 0.000000 18 H 3.425246 2.704820 0.000000 19 H 3.427830 2.695977 4.008207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699445 -0.709997 0.008230 2 6 0 0.698692 0.709621 0.008306 3 6 0 1.903609 1.409277 -0.001715 4 6 0 3.112505 0.698661 -0.008225 5 6 0 3.113152 -0.697261 -0.003620 6 6 0 1.904836 -1.408831 0.004102 7 6 0 -0.646595 -1.350527 0.009638 8 6 0 -0.647960 1.348816 0.023605 9 1 0 1.908506 2.497755 -0.004896 10 1 0 4.055929 1.243449 -0.017360 11 1 0 4.057030 -1.241284 -0.005628 12 1 0 1.910529 -2.497281 0.007188 13 1 0 -0.776824 -2.027854 -0.860081 14 1 0 -0.782961 2.041873 -0.833410 15 16 0 -1.807647 -0.000353 -0.005567 16 8 0 -2.526915 0.004427 -1.259918 17 8 0 -2.562122 -0.003464 1.229274 18 1 0 -0.783322 -2.012697 0.890292 19 1 0 -0.780349 1.995425 0.916190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5276345 0.6754998 0.5996629 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 340.9122143738 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000445 -0.000057 0.000015 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101628156730 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9971 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 0.000301671 -0.000104209 0.000036634 2 6 -0.000337610 0.000019551 -0.000173441 3 6 -0.000019957 -0.000181818 0.000026520 4 6 -0.000122299 0.000015566 0.000070769 5 6 0.000130500 0.000000056 -0.000078932 6 6 0.000054266 -0.000149464 0.000003156 7 6 0.000295596 -0.000278112 0.000155855 8 6 0.000228532 0.000257184 0.000781775 9 1 -0.000037774 0.000003530 -0.000050257 10 1 -0.000001286 -0.000033054 -0.000051379 11 1 0.000001917 -0.000015430 0.000055991 12 1 0.000028325 0.000009259 0.000047866 13 1 0.000084896 -0.000019651 -0.000088033 14 1 -0.000360332 0.000040630 -0.000174854 15 16 -0.000340520 -0.000062903 -0.001273711 16 8 0.000019722 0.000312294 0.000335092 17 8 -0.000196069 0.000212810 0.000282404 18 1 0.000208591 0.000010696 0.000120965 19 1 0.000061831 -0.000036936 -0.000026420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273711 RMS 0.000252735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716901 RMS 0.000130544 Search for a local minimum. Step number 46 out of a maximum of 114 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 41 42 43 44 45 46 DE= -1.48D-05 DEPred=-1.02D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 5.0454D+00 6.7190D-02 Trust test= 1.44D+00 RLast= 2.24D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= -1 1 1 0 1 0 Eigenvalues --- 0.00642 0.01502 0.01703 0.01962 0.02087 Eigenvalues --- 0.02120 0.02152 0.02189 0.02238 0.02288 Eigenvalues --- 0.03156 0.05780 0.06850 0.07380 0.07776 Eigenvalues --- 0.07994 0.08994 0.09570 0.10127 0.10752 Eigenvalues --- 0.11804 0.15269 0.15873 0.15996 0.16004 Eigenvalues --- 0.16037 0.22000 0.22498 0.22843 0.24543 Eigenvalues --- 0.24848 0.27585 0.29564 0.33656 0.33694 Eigenvalues --- 0.33811 0.33917 0.35635 0.36942 0.37731 Eigenvalues --- 0.37990 0.40543 0.41325 0.42065 0.45374 Eigenvalues --- 0.46234 0.47382 0.47950 0.65487 0.68468 Eigenvalues --- 0.89328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.32663615D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23009 -2.00746 0.66767 0.16729 -0.05759 Iteration 1 RMS(Cart)= 0.00358835 RMS(Int)= 0.00000939 Iteration 2 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68269 -0.00039 0.00001 -0.00018 -0.00018 2.68251 R2 2.63300 -0.00016 -0.00047 -0.00020 -0.00067 2.63233 R3 2.81696 -0.00018 0.00028 -0.00025 0.00003 2.81699 R4 2.63306 -0.00019 -0.00065 -0.00002 -0.00067 2.63239 R5 2.81707 -0.00025 0.00004 -0.00029 -0.00026 2.81681 R6 2.64996 -0.00004 0.00072 -0.00022 0.00050 2.65047 R7 2.05695 -0.00003 0.00000 -0.00002 -0.00003 2.05693 R8 2.63793 -0.00015 -0.00038 -0.00039 -0.00076 2.63716 R9 2.05878 -0.00003 0.00006 -0.00015 -0.00009 2.05870 R10 2.64995 -0.00001 0.00085 -0.00037 0.00049 2.65043 R11 2.05873 -0.00001 0.00012 -0.00019 -0.00007 2.05866 R12 2.05691 -0.00002 0.00007 -0.00012 -0.00005 2.05686 R13 2.09763 -0.00012 -0.00062 0.00010 -0.00051 2.09712 R14 3.36522 -0.00072 -0.00234 0.00003 -0.00231 3.36291 R15 2.09812 -0.00023 0.00072 -0.00050 0.00022 2.09834 R16 2.09839 -0.00038 0.00050 -0.00070 -0.00020 2.09819 R17 3.36243 -0.00008 0.00040 -0.00057 -0.00016 3.36227 R18 2.09780 0.00006 -0.00072 0.00031 -0.00041 2.09739 R19 2.73245 0.00016 -0.00028 0.00061 0.00033 2.73278 R20 2.73461 -0.00034 -0.00051 -0.00019 -0.00070 2.73391 A1 2.09673 0.00000 0.00011 -0.00005 0.00005 2.09677 A2 2.01442 0.00005 0.00030 -0.00016 0.00012 2.01454 A3 2.17204 -0.00005 -0.00041 0.00021 -0.00017 2.17187 A4 2.09633 0.00010 -0.00007 0.00015 0.00007 2.09641 A5 2.01447 -0.00003 0.00018 -0.00013 0.00003 2.01450 A6 2.17238 -0.00007 -0.00010 -0.00002 -0.00010 2.17228 A7 2.08411 -0.00002 0.00030 -0.00027 0.00002 2.08413 A8 2.10139 0.00002 0.00020 0.00026 0.00047 2.10186 A9 2.09769 0.00001 -0.00051 0.00001 -0.00049 2.09720 A10 2.10265 -0.00005 -0.00018 0.00009 -0.00010 2.10255 A11 2.08651 0.00000 -0.00049 -0.00005 -0.00054 2.08597 A12 2.09402 0.00004 0.00067 -0.00004 0.00064 2.09466 A13 2.10255 -0.00003 -0.00023 0.00019 -0.00005 2.10251 A14 2.09411 0.00003 0.00064 -0.00006 0.00059 2.09470 A15 2.08652 0.00000 -0.00041 -0.00013 -0.00054 2.08598 A16 2.08399 0.00000 0.00014 -0.00011 0.00001 2.08400 A17 2.10141 0.00001 0.00043 0.00011 0.00055 2.10197 A18 2.09779 -0.00001 -0.00057 -0.00001 -0.00057 2.09722 A19 1.94700 -0.00002 0.00019 0.00021 0.00041 1.94741 A20 1.83686 0.00002 -0.00051 0.00026 -0.00027 1.83659 A21 1.94789 0.00004 -0.00056 -0.00005 -0.00061 1.94728 A22 1.96001 0.00001 0.00164 -0.00065 0.00099 1.96100 A23 1.81636 0.00003 -0.00103 0.00037 -0.00066 1.81570 A24 1.95915 -0.00008 0.00032 -0.00016 0.00016 1.95931 A25 1.94929 0.00003 -0.00013 -0.00015 -0.00027 1.94902 A26 1.83742 -0.00007 -0.00103 0.00043 -0.00062 1.83680 A27 1.94522 0.00003 0.00091 -0.00012 0.00079 1.94601 A28 1.96207 0.00004 -0.00017 -0.00058 -0.00074 1.96132 A29 1.81576 0.00002 -0.00036 0.00019 -0.00018 1.81558 A30 1.95748 -0.00005 0.00085 0.00020 0.00106 1.95854 A31 1.72118 0.00004 0.00124 -0.00034 0.00088 1.72206 A32 1.91159 -0.00023 -0.00101 0.00020 -0.00081 1.91078 A33 1.90817 -0.00004 -0.00091 -0.00030 -0.00120 1.90697 A34 1.91338 -0.00021 -0.00187 -0.00110 -0.00297 1.91041 A35 1.90440 0.00022 0.00092 0.00119 0.00211 1.90651 A36 2.07249 0.00018 0.00157 0.00024 0.00181 2.07430 D1 0.00495 -0.00004 -0.00293 -0.00010 -0.00303 0.00192 D2 -3.13365 -0.00009 -0.00426 -0.00056 -0.00482 -3.13847 D3 -3.13432 0.00000 -0.00254 -0.00083 -0.00337 -3.13769 D4 0.01027 -0.00006 -0.00387 -0.00129 -0.00517 0.00510 D5 -0.00299 0.00004 0.00212 0.00016 0.00227 -0.00072 D6 3.13823 0.00005 0.00293 -0.00044 0.00249 3.14071 D7 3.13605 0.00000 0.00169 0.00096 0.00265 3.13870 D8 -0.00591 0.00001 0.00250 0.00036 0.00286 -0.00305 D9 2.13963 -0.00006 0.00296 -0.00062 0.00234 2.14196 D10 0.00962 -0.00007 0.00119 -0.00012 0.00107 0.01068 D11 -2.11986 -0.00001 0.00144 -0.00006 0.00139 -2.11847 D12 -0.99953 -0.00002 0.00337 -0.00139 0.00198 -0.99755 D13 -3.12954 -0.00003 0.00160 -0.00089 0.00071 -3.12883 D14 1.02417 0.00003 0.00185 -0.00083 0.00103 1.02520 D15 -0.00296 0.00001 0.00182 -0.00016 0.00167 -0.00129 D16 3.13819 0.00002 0.00230 -0.00021 0.00210 3.14029 D17 3.13536 0.00007 0.00329 0.00035 0.00363 3.13899 D18 -0.00668 0.00008 0.00377 0.00029 0.00406 -0.00262 D19 -2.15881 0.00013 0.00542 0.00252 0.00794 -2.15087 D20 -0.02462 0.00016 0.00449 0.00200 0.00649 -0.01813 D21 2.10166 0.00007 0.00539 0.00245 0.00783 2.10950 D22 0.98592 0.00007 0.00402 0.00204 0.00606 0.99199 D23 3.12011 0.00010 0.00309 0.00152 0.00461 3.12472 D24 -1.03679 0.00001 0.00399 0.00197 0.00595 -1.03084 D25 -0.00092 0.00002 0.00005 0.00036 0.00040 -0.00052 D26 3.14023 0.00002 0.00010 0.00033 0.00043 3.14065 D27 3.14111 0.00001 -0.00044 0.00041 -0.00003 3.14109 D28 -0.00092 0.00001 -0.00039 0.00039 0.00000 -0.00093 D29 0.00288 -0.00002 -0.00085 -0.00030 -0.00115 0.00173 D30 -3.13830 -0.00004 -0.00077 -0.00069 -0.00145 -3.13975 D31 -3.13826 -0.00002 -0.00090 -0.00028 -0.00118 -3.13944 D32 0.00375 -0.00004 -0.00081 -0.00066 -0.00148 0.00227 D33 -0.00088 -0.00001 -0.00025 0.00004 -0.00021 -0.00109 D34 3.14108 -0.00002 -0.00106 0.00064 -0.00042 3.14066 D35 3.14029 0.00001 -0.00033 0.00042 0.00009 3.14039 D36 -0.00093 0.00000 -0.00114 0.00102 -0.00012 -0.00105 D37 -0.02118 0.00014 0.00131 0.00116 0.00247 -0.01871 D38 1.97671 -0.00015 -0.00053 -0.00016 -0.00069 1.97602 D39 -2.00800 -0.00011 0.00004 0.00009 0.00012 -2.00788 D40 -2.14275 0.00015 0.00048 0.00110 0.00158 -2.14117 D41 -0.14486 -0.00014 -0.00136 -0.00022 -0.00158 -0.14644 D42 2.15362 -0.00010 -0.00080 0.00003 -0.00077 2.15285 D43 2.10097 0.00016 0.00048 0.00117 0.00165 2.10262 D44 -2.18432 -0.00013 -0.00136 -0.00015 -0.00151 -2.18583 D45 0.11415 -0.00010 -0.00080 0.00010 -0.00070 0.11345 D46 0.02624 -0.00017 -0.00322 -0.00179 -0.00502 0.02123 D47 -1.97024 0.00013 -0.00205 -0.00150 -0.00355 -1.97379 D48 2.01603 -0.00012 -0.00338 -0.00189 -0.00527 2.01075 D49 2.15216 -0.00015 -0.00415 -0.00203 -0.00618 2.14599 D50 0.15568 0.00015 -0.00297 -0.00173 -0.00471 0.15097 D51 -2.14124 -0.00011 -0.00431 -0.00213 -0.00644 -2.14767 D52 -2.09207 -0.00013 -0.00416 -0.00203 -0.00619 -2.09826 D53 2.19463 0.00017 -0.00298 -0.00174 -0.00472 2.18991 D54 -0.10229 -0.00009 -0.00431 -0.00213 -0.00645 -0.10873 Item Value Threshold Converged? Maximum Force 0.000717 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.015146 0.001800 NO RMS Displacement 0.003588 0.001200 NO Predicted change in Energy=-3.948677D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087855 0.947949 -0.487987 2 6 0 0.325211 0.941838 -0.623063 3 6 0 1.021406 2.142771 -0.739372 4 6 0 0.313653 3.353563 -0.723219 5 6 0 -1.075733 3.359348 -0.592589 6 6 0 -1.783800 2.154519 -0.473532 7 6 0 -1.724931 -0.394236 -0.366222 8 6 0 0.961542 -0.406089 -0.629917 9 1 0 2.105038 2.144063 -0.841976 10 1 0 0.856474 4.293818 -0.813172 11 1 0 -1.618260 4.303990 -0.582644 12 1 0 -2.867359 2.164816 -0.371026 13 1 0 -2.318235 -0.481196 0.567570 14 1 0 1.727346 -0.502033 0.168289 15 16 0 -0.379307 -1.557354 -0.424027 16 8 0 -0.256046 -2.216268 0.857345 17 8 0 -0.499482 -2.367282 -1.616747 18 1 0 -2.466782 -0.568783 -1.173788 19 1 0 1.527165 -0.584097 -1.568130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419521 0.000000 3 C 2.437165 1.393002 0.000000 4 C 2.794019 2.413832 1.402567 0.000000 5 C 2.413697 2.794267 2.428908 1.395526 0.000000 6 C 1.392969 2.437394 2.817799 2.428860 1.402550 7 C 1.490689 2.460517 3.757394 4.281270 3.816030 8 C 2.460404 1.490594 2.551911 3.816209 4.281401 9 H 3.427910 2.158947 1.088480 2.164730 3.414149 10 H 3.883427 3.399140 2.158623 1.089415 2.157618 11 H 3.399015 3.883656 3.415153 2.157629 1.089397 12 H 2.158954 3.428076 3.906234 3.414089 2.164699 13 H 2.161132 3.229619 4.443704 4.826837 4.199948 14 H 3.233961 2.162633 2.883954 4.202254 4.831816 15 S 2.604356 2.604212 3.968924 4.968583 4.968639 16 O 3.537526 3.535972 4.814832 5.817711 5.819079 17 O 3.551202 3.552154 4.839779 5.847021 5.845960 18 H 2.161536 3.221878 4.439448 4.828938 4.207496 19 H 3.217483 2.160166 2.894553 4.206144 4.824677 6 7 8 9 10 6 C 0.000000 7 C 2.551692 0.000000 8 C 3.757403 2.699410 0.000000 9 H 3.906268 4.619304 2.802825 0.000000 10 H 3.415114 5.370407 4.704652 2.486200 0.000000 11 H 2.158595 4.704418 5.370518 4.312249 2.485469 12 H 1.088445 2.802483 4.619206 4.994694 4.312201 13 H 2.883836 1.109747 3.492356 5.333306 5.897965 14 H 4.449422 3.495074 1.110313 2.857466 4.972110 15 S 3.969012 1.779576 1.779235 4.477403 5.992896 16 O 4.817577 2.640935 2.640306 5.241650 6.812455 17 O 4.837675 2.637888 2.637177 5.266501 6.845042 18 H 2.893648 1.110393 3.475006 5.326460 5.900760 19 H 4.434034 3.472284 1.109891 2.881682 4.981349 11 12 13 14 15 11 H 0.000000 12 H 2.486182 0.000000 13 H 4.971013 2.860748 0.000000 14 H 5.903799 5.339875 4.065290 0.000000 15 S 5.992956 4.477472 2.429160 2.429511 0.000000 16 O 6.814907 5.246117 2.710547 2.710579 1.446124 17 O 6.843019 5.262944 3.411220 3.409438 1.446723 18 H 4.981301 2.877056 1.749876 4.404127 2.428367 19 H 5.895615 5.319908 4.399875 1.749845 2.427104 16 17 18 19 16 O 0.000000 17 O 2.490621 0.000000 18 H 3.424480 2.702051 0.000000 19 H 3.424434 2.699891 4.013397 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698659 -0.709707 0.007429 2 6 0 0.698382 0.709813 0.007820 3 6 0 1.903193 1.408977 0.000339 4 6 0 3.112145 0.697931 -0.005978 5 6 0 3.112297 -0.697594 -0.004182 6 6 0 1.903470 -1.408822 0.001879 7 6 0 -0.647528 -1.349959 0.010574 8 6 0 -0.647961 1.349440 0.018184 9 1 0 1.908905 2.497442 -0.000621 10 1 0 4.055384 1.242981 -0.012724 11 1 0 4.055627 -1.242482 -0.007385 12 1 0 1.909338 -2.497251 0.002379 13 1 0 -0.778625 -2.028833 -0.857460 14 1 0 -0.782157 2.036432 -0.843691 15 16 0 -1.807151 -0.000167 -0.004540 16 8 0 -2.526420 0.003645 -1.259096 17 8 0 -2.559281 -0.003302 1.231299 18 1 0 -0.783082 -2.011110 0.892321 19 1 0 -0.781309 2.002264 0.905820 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273061 0.6759351 0.6000447 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 340.9539425861 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000193 -0.000058 0.000060 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101637328566 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 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 0.000109097 -0.000154919 0.000080026 2 6 -0.000164792 -0.000038676 -0.000080733 3 6 0.000055746 0.000100009 -0.000019984 4 6 0.000129905 -0.000060828 0.000014834 5 6 -0.000115927 -0.000051292 -0.000007139 6 6 -0.000026776 0.000127780 -0.000039547 7 6 0.000010137 0.000094370 0.000011479 8 6 0.000171457 0.000178791 0.000433838 9 1 -0.000021294 -0.000022821 -0.000006841 10 1 -0.000018496 0.000011254 -0.000035978 11 1 0.000017792 0.000024322 0.000035703 12 1 0.000006828 -0.000026488 0.000011611 13 1 0.000044472 -0.000041427 0.000065711 14 1 -0.000281753 0.000045677 -0.000103950 15 16 -0.000110992 -0.000181052 -0.000644608 16 8 -0.000026742 0.000066716 0.000183144 17 8 -0.000030800 -0.000034067 0.000086293 18 1 0.000183782 0.000007668 0.000106318 19 1 0.000068356 -0.000045020 -0.000090177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000644608 RMS 0.000137664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273008 RMS 0.000063852 Search for a local minimum. Step number 47 out of a maximum of 114 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 41 42 43 44 45 46 47 DE= -9.17D-06 DEPred=-3.95D-06 R= 2.32D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-02 DXNew= 5.0454D+00 8.1494D-02 Trust test= 2.32D+00 RLast= 2.72D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 -1 1 1 0 1 0 Eigenvalues --- 0.00565 0.01235 0.01683 0.01846 0.02087 Eigenvalues --- 0.02104 0.02150 0.02160 0.02190 0.02244 Eigenvalues --- 0.02883 0.05650 0.06872 0.07320 0.07794 Eigenvalues --- 0.08270 0.08834 0.09597 0.09961 0.10626 Eigenvalues --- 0.11627 0.14914 0.15911 0.16002 0.16012 Eigenvalues --- 0.16050 0.22000 0.22561 0.22659 0.24356 Eigenvalues --- 0.24643 0.27425 0.33590 0.33656 0.33722 Eigenvalues --- 0.33811 0.33945 0.35608 0.37115 0.37672 Eigenvalues --- 0.38332 0.40549 0.40656 0.42341 0.45105 Eigenvalues --- 0.46172 0.47229 0.47914 0.64694 0.66868 Eigenvalues --- 0.89000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.05056860D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00384 -1.50567 0.56127 -0.03447 -0.02497 Iteration 1 RMS(Cart)= 0.00293772 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68251 -0.00015 -0.00043 -0.00003 -0.00047 2.68204 R2 2.63233 0.00008 -0.00021 0.00023 0.00001 2.63234 R3 2.81699 -0.00007 -0.00006 -0.00014 -0.00020 2.81680 R4 2.63239 0.00005 -0.00018 0.00014 -0.00005 2.63235 R5 2.81681 -0.00006 -0.00013 -0.00009 -0.00021 2.81660 R6 2.65047 -0.00006 -0.00001 0.00003 0.00001 2.65048 R7 2.05693 -0.00002 -0.00006 -0.00003 -0.00009 2.05684 R8 2.63716 0.00009 -0.00028 0.00032 0.00005 2.63721 R9 2.05870 0.00000 -0.00009 0.00008 -0.00001 2.05868 R10 2.65043 -0.00002 -0.00006 0.00013 0.00007 2.65050 R11 2.05866 0.00001 -0.00008 0.00010 0.00002 2.05868 R12 2.05686 -0.00001 -0.00006 0.00002 -0.00004 2.05683 R13 2.09712 0.00003 0.00020 -0.00008 0.00012 2.09724 R14 3.36291 -0.00011 -0.00116 0.00031 -0.00084 3.36207 R15 2.09834 -0.00020 -0.00050 -0.00001 -0.00052 2.09782 R16 2.09819 -0.00027 -0.00093 0.00000 -0.00094 2.09725 R17 3.36227 0.00007 0.00046 0.00011 0.00056 3.36283 R18 2.09739 0.00012 0.00033 -0.00007 0.00026 2.09765 R19 2.73278 0.00013 0.00028 0.00004 0.00032 2.73310 R20 2.73391 -0.00005 -0.00036 -0.00013 -0.00049 2.73342 A1 2.09677 -0.00001 0.00000 -0.00001 -0.00002 2.09676 A2 2.01454 -0.00001 -0.00002 0.00006 0.00004 2.01458 A3 2.17187 0.00002 0.00002 -0.00005 -0.00002 2.17185 A4 2.09641 0.00006 0.00019 0.00003 0.00022 2.09663 A5 2.01450 -0.00003 -0.00007 0.00013 0.00005 2.01455 A6 2.17228 -0.00003 -0.00012 -0.00016 -0.00027 2.17201 A7 2.08413 -0.00002 -0.00016 0.00005 -0.00011 2.08402 A8 2.10186 -0.00001 0.00021 -0.00020 0.00001 2.10187 A9 2.09720 0.00003 -0.00004 0.00014 0.00010 2.09730 A10 2.10255 -0.00001 -0.00001 -0.00003 -0.00004 2.10251 A11 2.08597 0.00002 -0.00013 0.00014 0.00001 2.08598 A12 2.09466 -0.00002 0.00014 -0.00011 0.00003 2.09469 A13 2.10251 0.00000 0.00006 -0.00006 0.00000 2.10250 A14 2.09470 -0.00002 0.00009 -0.00011 -0.00002 2.09468 A15 2.08598 0.00003 -0.00015 0.00017 0.00003 2.08600 A16 2.08400 -0.00001 -0.00007 0.00002 -0.00005 2.08395 A17 2.10197 -0.00002 0.00016 -0.00019 -0.00003 2.10194 A18 2.09722 0.00003 -0.00009 0.00017 0.00008 2.09730 A19 1.94741 -0.00001 -0.00030 0.00062 0.00032 1.94773 A20 1.83659 0.00011 0.00031 -0.00009 0.00022 1.83681 A21 1.94728 -0.00002 -0.00002 -0.00033 -0.00035 1.94693 A22 1.96100 -0.00006 -0.00028 -0.00016 -0.00044 1.96056 A23 1.81570 0.00006 0.00021 0.00018 0.00038 1.81608 A24 1.95931 -0.00008 0.00006 -0.00022 -0.00016 1.95916 A25 1.94902 -0.00005 0.00019 -0.00041 -0.00021 1.94881 A26 1.83680 0.00007 -0.00001 -0.00009 -0.00011 1.83669 A27 1.94601 0.00001 -0.00027 0.00061 0.00034 1.94636 A28 1.96132 -0.00001 -0.00066 -0.00033 -0.00099 1.96034 A29 1.81558 0.00005 0.00040 0.00023 0.00063 1.81621 A30 1.95854 -0.00007 0.00034 -0.00002 0.00032 1.95886 A31 1.72206 -0.00013 -0.00011 0.00001 -0.00010 1.72196 A32 1.91078 -0.00011 -0.00083 -0.00051 -0.00134 1.90944 A33 1.90697 0.00011 -0.00031 0.00059 0.00028 1.90724 A34 1.91041 -0.00002 -0.00175 -0.00006 -0.00181 1.90860 A35 1.90651 0.00012 0.00177 -0.00003 0.00175 1.90826 A36 2.07430 0.00000 0.00102 0.00001 0.00103 2.07533 D1 0.00192 -0.00001 -0.00174 -0.00017 -0.00191 0.00001 D2 -3.13847 -0.00004 -0.00304 -0.00014 -0.00319 3.14153 D3 -3.13769 0.00000 -0.00247 -0.00056 -0.00303 -3.14072 D4 0.00510 -0.00003 -0.00377 -0.00053 -0.00430 0.00080 D5 -0.00072 0.00001 0.00118 -0.00026 0.00092 0.00020 D6 3.14071 0.00001 0.00129 -0.00002 0.00126 -3.14121 D7 3.13870 0.00000 0.00197 0.00017 0.00214 3.14084 D8 -0.00305 0.00001 0.00208 0.00040 0.00248 -0.00056 D9 2.14196 -0.00005 0.00049 -0.00020 0.00029 2.14225 D10 0.01068 -0.00004 0.00080 -0.00030 0.00050 0.01119 D11 -2.11847 0.00001 0.00054 0.00020 0.00075 -2.11772 D12 -0.99755 -0.00004 -0.00027 -0.00061 -0.00088 -0.99843 D13 -3.12883 -0.00003 0.00004 -0.00071 -0.00067 -3.12950 D14 1.02520 0.00001 -0.00022 -0.00020 -0.00042 1.02478 D15 -0.00129 0.00000 0.00086 0.00033 0.00119 -0.00010 D16 3.14029 0.00000 0.00135 -0.00018 0.00117 3.14146 D17 3.13899 0.00003 0.00228 0.00030 0.00258 3.14157 D18 -0.00262 0.00004 0.00278 -0.00021 0.00257 -0.00005 D19 -2.15087 0.00009 0.00540 0.00177 0.00717 -2.14369 D20 -0.01813 0.00009 0.00470 0.00108 0.00578 -0.01235 D21 2.10950 0.00005 0.00495 0.00135 0.00630 2.11580 D22 0.99199 0.00005 0.00404 0.00180 0.00584 0.99782 D23 3.12472 0.00005 0.00334 0.00111 0.00444 3.12916 D24 -1.03084 0.00002 0.00359 0.00138 0.00496 -1.02587 D25 -0.00052 0.00001 0.00057 -0.00006 0.00050 -0.00001 D26 3.14065 0.00001 0.00080 -0.00012 0.00068 3.14133 D27 3.14109 0.00001 0.00008 0.00044 0.00052 -3.14158 D28 -0.00093 0.00001 0.00031 0.00039 0.00070 -0.00023 D29 0.00173 -0.00001 -0.00113 -0.00037 -0.00150 0.00023 D30 -3.13975 -0.00002 -0.00161 -0.00010 -0.00171 -3.14146 D31 -3.13944 -0.00002 -0.00137 -0.00031 -0.00168 -3.14112 D32 0.00227 -0.00002 -0.00184 -0.00005 -0.00189 0.00038 D33 -0.00109 0.00000 0.00025 0.00052 0.00077 -0.00032 D34 3.14066 0.00000 0.00014 0.00029 0.00043 3.14109 D35 3.14039 0.00001 0.00072 0.00026 0.00098 3.14137 D36 -0.00105 0.00001 0.00061 0.00003 0.00064 -0.00041 D37 -0.01871 0.00008 0.00178 0.00083 0.00260 -0.01611 D38 1.97602 -0.00004 -0.00049 0.00060 0.00011 1.97613 D39 -2.00788 -0.00003 -0.00003 0.00066 0.00063 -2.00726 D40 -2.14117 0.00006 0.00210 0.00022 0.00231 -2.13886 D41 -0.14644 -0.00006 -0.00017 -0.00002 -0.00018 -0.14662 D42 2.15285 -0.00005 0.00029 0.00005 0.00034 2.15319 D43 2.10262 0.00008 0.00199 0.00024 0.00223 2.10485 D44 -2.18583 -0.00004 -0.00028 0.00001 -0.00026 -2.18609 D45 0.11345 -0.00003 0.00018 0.00008 0.00025 0.11371 D46 0.02123 -0.00010 -0.00363 -0.00109 -0.00472 0.01651 D47 -1.97379 0.00008 -0.00209 -0.00051 -0.00259 -1.97639 D48 2.01075 0.00000 -0.00346 -0.00044 -0.00390 2.00685 D49 2.14599 -0.00012 -0.00378 -0.00183 -0.00561 2.14037 D50 0.15097 0.00006 -0.00224 -0.00125 -0.00349 0.14748 D51 -2.14767 -0.00002 -0.00360 -0.00119 -0.00479 -2.15246 D52 -2.09826 -0.00011 -0.00349 -0.00177 -0.00525 -2.10351 D53 2.18991 0.00007 -0.00195 -0.00118 -0.00313 2.18678 D54 -0.10873 -0.00001 -0.00331 -0.00112 -0.00443 -0.11317 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.012860 0.001800 NO RMS Displacement 0.002938 0.001200 NO Predicted change in Energy=-2.001181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087583 0.947850 -0.487065 2 6 0 0.325119 0.941861 -0.623351 3 6 0 1.021190 2.142601 -0.742069 4 6 0 0.313443 3.353402 -0.725660 5 6 0 -1.075658 3.359248 -0.591791 6 6 0 -1.783555 2.154400 -0.471497 7 6 0 -1.724642 -0.394362 -0.366805 8 6 0 0.961937 -0.405723 -0.627068 9 1 0 2.104581 2.143710 -0.846705 10 1 0 0.856000 4.293557 -0.818130 11 1 0 -1.618053 4.303960 -0.580064 12 1 0 -2.866891 2.164643 -0.366866 13 1 0 -2.317510 -0.482929 0.567186 14 1 0 1.722912 -0.501372 0.175094 15 16 0 -0.379704 -1.557490 -0.426640 16 8 0 -0.257686 -2.217243 0.854612 17 8 0 -0.499762 -2.365329 -1.620474 18 1 0 -2.466396 -0.567514 -1.174386 19 1 0 1.532304 -0.583934 -1.562529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419273 0.000000 3 C 2.437084 1.392977 0.000000 4 C 2.794008 2.413738 1.402574 0.000000 5 C 2.413700 2.794088 2.428906 1.395550 0.000000 6 C 1.392976 2.437174 2.817790 2.428911 1.402585 7 C 1.490584 2.460249 3.757206 4.281157 3.815938 8 C 2.460140 1.490481 2.551605 3.815925 4.281126 9 H 3.427730 2.158892 1.088433 2.164759 3.414152 10 H 3.883410 3.399064 2.158630 1.089408 2.157653 11 H 3.399047 3.883490 3.415160 2.157646 1.089409 12 H 2.158928 3.427814 3.906205 3.414149 2.164760 13 H 2.161318 3.229689 4.444600 4.828126 4.200922 14 H 3.230724 2.162004 2.885168 4.202052 4.829544 15 S 2.604126 2.604271 3.968963 4.968574 4.968494 16 O 3.536473 3.536096 4.815927 5.818551 5.818798 17 O 3.550677 3.551365 4.838009 5.845159 5.844709 18 H 2.160987 3.220933 4.437891 4.827261 4.206308 19 H 3.219751 2.160417 2.892817 4.205780 4.826229 6 7 8 9 10 6 C 0.000000 7 C 2.551592 0.000000 8 C 3.757147 2.699179 0.000000 9 H 3.906213 4.618990 2.802407 0.000000 10 H 3.415172 5.370288 4.704355 2.486285 0.000000 11 H 2.158653 4.704367 5.370257 4.312282 2.485503 12 H 1.088425 2.802363 4.618918 4.994619 4.312289 13 H 2.884350 1.109809 3.490984 5.334155 5.899584 14 H 4.445955 3.491523 1.109818 2.861154 4.972864 15 S 3.968745 1.779130 1.779533 4.477388 5.992911 16 O 4.816441 2.639453 2.639026 5.243348 6.813874 17 O 4.836965 2.637561 2.638840 5.264291 6.842705 18 H 2.892947 1.110120 3.475514 5.324654 5.898750 19 H 4.436637 3.474678 1.110030 2.877491 4.980104 11 12 13 14 15 11 H 0.000000 12 H 2.486308 0.000000 13 H 4.971894 2.860753 0.000000 14 H 5.901146 5.335508 4.059444 0.000000 15 S 5.992799 4.477046 2.428470 2.428675 0.000000 16 O 6.814321 5.244128 2.708012 2.707162 1.446294 17 O 6.841962 5.262650 3.410792 3.411551 1.446465 18 H 4.980378 2.877006 1.749970 4.401791 2.427645 19 H 5.897584 5.323270 4.400790 1.749995 2.427720 16 17 18 19 16 O 0.000000 17 O 2.491301 0.000000 18 H 3.422986 2.701626 0.000000 19 H 3.422620 2.702964 4.017527 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698343 -0.709522 0.006462 2 6 0 0.698435 0.709751 0.006735 3 6 0 1.903263 1.408854 0.001406 4 6 0 3.112119 0.697622 -0.004088 5 6 0 3.111991 -0.697927 -0.004215 6 6 0 1.902989 -1.408936 0.000875 7 6 0 -0.647888 -1.349429 0.011265 8 6 0 -0.647632 1.349750 0.012861 9 1 0 1.909035 2.497272 0.001465 10 1 0 4.055452 1.242519 -0.008507 11 1 0 4.055234 -1.242984 -0.008374 12 1 0 1.908555 -2.497347 0.000280 13 1 0 -0.780401 -2.028689 -0.856330 14 1 0 -0.781340 2.030753 -0.853195 15 16 0 -1.807238 0.000014 -0.003434 16 8 0 -2.526922 0.001506 -1.257954 17 8 0 -2.557640 -0.001630 1.233156 18 1 0 -0.782429 -2.009631 0.893535 19 1 0 -0.781523 2.007895 0.896651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272375 0.6760356 0.6001548 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 340.9684224455 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000419 -0.000057 0.000042 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641007729 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9971 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 -0.000044928 -0.000067302 0.000027980 2 6 0.000012510 -0.000032404 0.000004527 3 6 0.000034064 0.000188190 -0.000021762 4 6 0.000132585 -0.000077486 -0.000007838 5 6 -0.000137890 -0.000080393 0.000010538 6 6 -0.000011034 0.000201440 -0.000020399 7 6 -0.000101117 0.000140922 0.000040585 8 6 -0.000001328 -0.000040314 -0.000056615 9 1 0.000000700 -0.000016270 0.000004532 10 1 -0.000018217 0.000014309 -0.000007315 11 1 0.000016872 0.000013008 0.000004961 12 1 -0.000001774 -0.000019471 -0.000006947 13 1 0.000032483 -0.000015330 0.000057289 14 1 -0.000067331 0.000039714 0.000051119 15 16 0.000058388 -0.000024176 -0.000104244 16 8 -0.000021836 -0.000090696 0.000024446 17 8 0.000055239 -0.000107096 -0.000026210 18 1 0.000034417 -0.000000819 0.000022777 19 1 0.000028196 -0.000025827 0.000002577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201440 RMS 0.000063542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169359 RMS 0.000040329 Search for a local minimum. Step number 48 out of a maximum of 114 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 41 42 43 44 45 46 47 48 DE= -3.68D-06 DEPred=-2.00D-06 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 5.0454D+00 6.6514D-02 Trust test= 1.84D+00 RLast= 2.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00526 0.00996 0.01683 0.01818 0.02058 Eigenvalues --- 0.02088 0.02134 0.02167 0.02191 0.02244 Eigenvalues --- 0.02708 0.05643 0.06942 0.07313 0.07823 Eigenvalues --- 0.08153 0.08758 0.09590 0.09994 0.10707 Eigenvalues --- 0.11499 0.14850 0.15983 0.16001 0.16021 Eigenvalues --- 0.16320 0.22000 0.22482 0.22651 0.24315 Eigenvalues --- 0.24642 0.27182 0.31226 0.33656 0.33698 Eigenvalues --- 0.33814 0.33912 0.35675 0.35889 0.37217 Eigenvalues --- 0.37913 0.38634 0.40574 0.42122 0.45362 Eigenvalues --- 0.46281 0.47359 0.48097 0.64714 0.66896 Eigenvalues --- 0.94861 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-3.31719079D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84938 -1.31129 0.51151 0.01415 -0.06375 Iteration 1 RMS(Cart)= 0.00145681 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68204 0.00004 -0.00024 0.00004 -0.00020 2.68184 R2 2.63234 0.00012 0.00019 0.00006 0.00025 2.63260 R3 2.81680 0.00002 -0.00018 0.00005 -0.00013 2.81666 R4 2.63235 0.00012 0.00015 0.00009 0.00025 2.63260 R5 2.81660 0.00006 -0.00012 0.00009 -0.00002 2.81658 R6 2.65048 -0.00006 -0.00012 -0.00012 -0.00024 2.65024 R7 2.05684 0.00000 -0.00005 0.00002 -0.00003 2.05681 R8 2.63721 0.00010 0.00025 -0.00004 0.00021 2.63741 R9 2.05868 0.00000 0.00002 -0.00002 0.00000 2.05868 R10 2.65050 -0.00007 -0.00007 -0.00018 -0.00026 2.65025 R11 2.05868 0.00000 0.00004 -0.00004 0.00000 2.05868 R12 2.05683 0.00000 -0.00002 0.00000 -0.00002 2.05680 R13 2.09724 0.00003 0.00016 -0.00012 0.00004 2.09728 R14 3.36207 0.00017 0.00019 0.00002 0.00021 3.36228 R15 2.09782 -0.00004 -0.00037 0.00007 -0.00029 2.09753 R16 2.09725 -0.00001 -0.00049 0.00022 -0.00028 2.09697 R17 3.36283 0.00002 0.00030 -0.00030 0.00001 3.36283 R18 2.09765 0.00002 0.00023 -0.00017 0.00006 2.09771 R19 2.73310 0.00006 0.00019 0.00012 0.00030 2.73340 R20 2.73342 0.00008 -0.00018 0.00005 -0.00012 2.73330 A1 2.09676 -0.00001 -0.00002 -0.00003 -0.00005 2.09671 A2 2.01458 -0.00003 0.00000 -0.00007 -0.00006 2.01451 A3 2.17185 0.00005 0.00002 0.00010 0.00012 2.17197 A4 2.09663 -0.00001 0.00012 -0.00003 0.00009 2.09672 A5 2.01455 -0.00002 0.00006 -0.00008 -0.00002 2.01453 A6 2.17201 0.00002 -0.00018 0.00010 -0.00008 2.17193 A7 2.08402 -0.00001 -0.00007 -0.00003 -0.00010 2.08392 A8 2.10187 -0.00001 -0.00014 0.00001 -0.00014 2.10173 A9 2.09730 0.00002 0.00021 0.00002 0.00023 2.09753 A10 2.10251 0.00002 -0.00001 0.00004 0.00003 2.10254 A11 2.08598 0.00001 0.00017 0.00004 0.00020 2.08619 A12 2.09469 -0.00003 -0.00016 -0.00007 -0.00024 2.09445 A13 2.10250 0.00002 0.00001 0.00005 0.00005 2.10255 A14 2.09468 -0.00003 -0.00018 -0.00005 -0.00024 2.09444 A15 2.08600 0.00001 0.00018 0.00001 0.00019 2.08619 A16 2.08395 -0.00001 -0.00003 0.00000 -0.00003 2.08392 A17 2.10194 -0.00002 -0.00019 -0.00001 -0.00020 2.10174 A18 2.09730 0.00002 0.00022 0.00001 0.00022 2.09752 A19 1.94773 0.00000 0.00031 0.00009 0.00039 1.94813 A20 1.83681 0.00007 0.00015 0.00005 0.00021 1.83702 A21 1.94693 -0.00003 -0.00013 -0.00020 -0.00033 1.94660 A22 1.96056 -0.00004 -0.00058 -0.00012 -0.00070 1.95986 A23 1.81608 0.00003 0.00043 0.00010 0.00054 1.81662 A24 1.95916 -0.00003 -0.00020 0.00006 -0.00014 1.95902 A25 1.94881 -0.00006 -0.00018 -0.00035 -0.00053 1.94829 A26 1.83669 0.00008 0.00008 0.00013 0.00020 1.83690 A27 1.94636 0.00000 0.00022 0.00008 0.00029 1.94665 A28 1.96034 -0.00002 -0.00053 -0.00012 -0.00065 1.95968 A29 1.81621 0.00003 0.00045 0.00009 0.00053 1.81675 A30 1.95886 -0.00004 -0.00005 0.00017 0.00013 1.95899 A31 1.72196 -0.00009 -0.00027 -0.00002 -0.00029 1.72167 A32 1.90944 -0.00001 -0.00072 -0.00012 -0.00084 1.90860 A33 1.90724 0.00011 0.00066 0.00011 0.00077 1.90802 A34 1.90860 0.00005 -0.00046 0.00013 -0.00034 1.90826 A35 1.90826 0.00001 0.00043 0.00023 0.00066 1.90892 A36 2.07533 -0.00007 0.00025 -0.00028 -0.00002 2.07531 D1 0.00001 0.00001 -0.00021 -0.00005 -0.00026 -0.00025 D2 3.14153 0.00000 -0.00048 -0.00013 -0.00061 3.14092 D3 -3.14072 0.00000 -0.00090 -0.00018 -0.00109 3.14138 D4 0.00080 -0.00001 -0.00117 -0.00027 -0.00143 -0.00063 D5 0.00020 0.00000 -0.00021 0.00036 0.00014 0.00034 D6 -3.14121 0.00000 -0.00006 -0.00002 -0.00008 -3.14129 D7 3.14084 0.00000 0.00054 0.00050 0.00105 -3.14129 D8 -0.00056 0.00000 0.00069 0.00013 0.00082 0.00026 D9 2.14225 -0.00002 -0.00069 -0.00031 -0.00100 2.14125 D10 0.01119 -0.00002 -0.00025 -0.00026 -0.00051 0.01068 D11 -2.11772 0.00000 -0.00003 -0.00025 -0.00029 -2.11801 D12 -0.99843 -0.00002 -0.00141 -0.00045 -0.00187 -1.00030 D13 -3.12950 -0.00002 -0.00098 -0.00040 -0.00137 -3.13087 D14 1.02478 -0.00001 -0.00076 -0.00039 -0.00115 1.02363 D15 -0.00010 -0.00001 0.00024 -0.00019 0.00005 -0.00006 D16 3.14146 -0.00001 -0.00006 0.00022 0.00015 -3.14157 D17 3.14157 0.00000 0.00052 -0.00010 0.00042 -3.14119 D18 -0.00005 0.00001 0.00022 0.00031 0.00053 0.00049 D19 -2.14369 0.00003 0.00265 0.00091 0.00357 -2.14012 D20 -0.01235 0.00002 0.00196 0.00064 0.00260 -0.00975 D21 2.11580 0.00003 0.00207 0.00098 0.00305 2.11885 D22 0.99782 0.00002 0.00238 0.00082 0.00320 1.00103 D23 3.12916 0.00001 0.00168 0.00055 0.00224 3.13140 D24 -1.02587 0.00002 0.00180 0.00089 0.00269 -1.02319 D25 -0.00001 0.00001 0.00017 0.00012 0.00029 0.00027 D26 3.14133 0.00001 0.00022 0.00026 0.00048 -3.14137 D27 -3.14158 0.00000 0.00047 -0.00029 0.00018 -3.14140 D28 -0.00023 0.00000 0.00052 -0.00015 0.00037 0.00014 D29 0.00023 0.00000 -0.00061 0.00020 -0.00041 -0.00018 D30 -3.14146 0.00000 -0.00059 0.00000 -0.00059 3.14113 D31 -3.14112 0.00000 -0.00066 0.00005 -0.00060 3.14146 D32 0.00038 0.00000 -0.00064 -0.00015 -0.00079 -0.00041 D33 -0.00032 0.00000 0.00062 -0.00043 0.00019 -0.00013 D34 3.14109 0.00000 0.00047 -0.00006 0.00041 3.14150 D35 3.14137 0.00000 0.00061 -0.00024 0.00037 -3.14145 D36 -0.00041 0.00000 0.00046 0.00014 0.00060 0.00019 D37 -0.01611 0.00003 0.00125 0.00056 0.00180 -0.01431 D38 1.97613 0.00004 0.00038 0.00065 0.00103 1.97716 D39 -2.00726 0.00002 0.00067 0.00028 0.00095 -2.00630 D40 -2.13886 0.00001 0.00111 0.00048 0.00159 -2.13727 D41 -0.14662 0.00001 0.00024 0.00057 0.00081 -0.14581 D42 2.15319 0.00000 0.00053 0.00020 0.00073 2.15392 D43 2.10485 0.00001 0.00107 0.00038 0.00146 2.10631 D44 -2.18609 0.00002 0.00021 0.00048 0.00069 -2.18541 D45 0.11371 0.00001 0.00050 0.00011 0.00061 0.11432 D46 0.01651 -0.00003 -0.00182 -0.00069 -0.00251 0.01400 D47 -1.97639 0.00001 -0.00075 -0.00059 -0.00134 -1.97773 D48 2.00685 0.00006 -0.00107 -0.00050 -0.00157 2.00529 D49 2.14037 -0.00007 -0.00229 -0.00111 -0.00340 2.13698 D50 0.14748 -0.00003 -0.00122 -0.00101 -0.00223 0.14525 D51 -2.15246 0.00002 -0.00154 -0.00092 -0.00246 -2.15492 D52 -2.10351 -0.00006 -0.00211 -0.00096 -0.00307 -2.10658 D53 2.18678 -0.00003 -0.00104 -0.00086 -0.00190 2.18487 D54 -0.11317 0.00002 -0.00135 -0.00078 -0.00213 -0.11529 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006152 0.001800 NO RMS Displacement 0.001457 0.001200 NO Predicted change in Energy=-4.588491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087522 0.947931 -0.486258 2 6 0 0.325015 0.941935 -0.623161 3 6 0 1.021149 2.142691 -0.742895 4 6 0 0.313416 3.353355 -0.726807 5 6 0 -1.075696 3.359267 -0.591913 6 6 0 -1.783522 2.154622 -0.470760 7 6 0 -1.724486 -0.394285 -0.366413 8 6 0 0.961917 -0.405598 -0.625927 9 1 0 2.104463 2.143541 -0.848148 10 1 0 0.855646 4.293577 -0.820495 11 1 0 -1.617825 4.304130 -0.579915 12 1 0 -2.866808 2.164711 -0.365718 13 1 0 -2.316222 -0.484104 0.568203 14 1 0 1.720457 -0.501127 0.178350 15 16 0 -0.379796 -1.557765 -0.428287 16 8 0 -0.258597 -2.218896 0.852513 17 8 0 -0.499464 -2.364379 -1.622910 18 1 0 -2.466636 -0.566556 -1.173605 19 1 0 1.534554 -0.583713 -1.560058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419168 0.000000 3 C 2.437172 1.393109 0.000000 4 C 2.794022 2.413674 1.402445 0.000000 5 C 2.413679 2.794005 2.428912 1.395660 0.000000 6 C 1.393111 2.437163 2.817868 2.428924 1.402450 7 C 1.490513 2.460052 3.757193 4.281091 3.815879 8 C 2.460030 1.490469 2.551659 3.815816 4.281032 9 H 3.427713 2.158914 1.088415 2.164768 3.414244 10 H 3.883422 3.399119 2.158639 1.089407 2.157607 11 H 3.399127 3.883407 3.415050 2.157601 1.089409 12 H 2.158922 3.427709 3.906272 3.414248 2.164766 13 H 2.161554 3.229407 4.444893 4.828886 4.201937 14 H 3.228966 2.161506 2.885741 4.201917 4.828501 15 S 2.604371 2.604465 3.969257 4.968778 4.968728 16 O 3.536696 3.536817 4.817315 5.819917 5.819788 17 O 3.550942 3.551194 4.837393 5.844335 5.844239 18 H 2.160572 3.220536 4.437361 4.826388 4.205373 19 H 3.220910 2.160639 2.892165 4.205471 4.826780 6 7 8 9 10 6 C 0.000000 7 C 2.551725 0.000000 8 C 3.757158 2.698933 0.000000 9 H 3.906273 4.618818 2.802302 0.000000 10 H 3.415063 5.370226 4.704401 2.486557 0.000000 11 H 2.158647 4.704473 5.370169 4.312252 2.485166 12 H 1.088414 2.802385 4.618802 4.994670 4.312257 13 H 2.885496 1.109832 3.489743 5.334137 5.900463 14 H 4.444346 3.489386 1.109671 2.862766 4.973407 15 S 3.969139 1.779242 1.779536 4.477443 5.993192 16 O 4.817064 2.638904 2.638843 5.244727 6.815629 17 O 4.837109 2.638320 2.639401 5.263272 6.841679 18 H 2.892308 1.109966 3.475750 5.324049 5.897723 19 H 4.437868 3.475918 1.110062 2.875678 4.979541 11 12 13 14 15 11 H 0.000000 12 H 2.486555 0.000000 13 H 4.973240 2.862092 0.000000 14 H 5.899965 5.333452 4.055497 0.000000 15 S 5.993122 4.477273 2.428062 2.428077 0.000000 16 O 6.815366 5.244317 2.706318 2.705898 1.446455 17 O 6.841606 5.262842 3.411308 3.412374 1.446399 18 H 4.979611 2.876219 1.750234 4.400433 2.427529 19 H 5.898235 5.324685 4.400896 1.750269 2.427842 16 17 18 19 16 O 0.000000 17 O 2.491366 0.000000 18 H 3.422108 2.702556 0.000000 19 H 3.421946 2.704062 4.019846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698417 -0.709535 0.005577 2 6 0 0.698544 0.709633 0.005758 3 6 0 1.903443 1.408884 0.001329 4 6 0 3.112172 0.697684 -0.003224 5 6 0 3.112050 -0.697976 -0.003662 6 6 0 1.903201 -1.408984 0.000665 7 6 0 -0.647805 -1.349293 0.010827 8 6 0 -0.647512 1.349640 0.010318 9 1 0 1.908995 2.497285 0.001468 10 1 0 4.055636 1.242361 -0.006482 11 1 0 4.055426 -1.242805 -0.007647 12 1 0 1.908586 -2.497384 0.000219 13 1 0 -0.781422 -2.027922 -0.857123 14 1 0 -0.781012 2.027575 -0.857986 15 16 0 -1.807395 0.000104 -0.002735 16 8 0 -2.528170 0.000199 -1.256815 17 8 0 -2.556795 -0.000446 1.234387 18 1 0 -0.781675 -2.009480 0.893014 19 1 0 -0.781550 2.010366 0.892199 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273724 0.6759621 0.6001073 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 340.9656928306 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000249 -0.000056 0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101642115491 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9971 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 -0.000051800 0.000006094 -0.000004502 2 6 0.000049317 0.000012798 0.000024103 3 6 0.000005705 0.000095814 -0.000025716 4 6 0.000084965 -0.000036122 -0.000013109 5 6 -0.000086755 -0.000035976 0.000025158 6 6 -0.000006982 0.000094773 -0.000022597 7 6 -0.000070899 0.000054568 0.000004634 8 6 -0.000030972 -0.000089132 -0.000169813 9 1 0.000006544 -0.000007006 0.000005319 10 1 -0.000003304 0.000010073 0.000006310 11 1 0.000002498 0.000008158 -0.000009110 12 1 -0.000006152 -0.000007872 0.000001772 13 1 0.000015616 0.000022518 0.000039427 14 1 0.000038719 0.000026048 0.000088218 15 16 0.000033634 0.000014853 0.000160920 16 8 -0.000004021 -0.000084351 -0.000095511 17 8 0.000053213 -0.000062217 -0.000050525 18 1 -0.000048399 -0.000016030 -0.000002883 19 1 0.000019071 -0.000006989 0.000037904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169813 RMS 0.000052858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154780 RMS 0.000030891 Search for a local minimum. Step number 49 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 DE= -1.11D-06 DEPred=-4.59D-07 R= 2.41D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 5.0454D+00 3.4960D-02 Trust test= 2.41D+00 RLast= 1.17D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 0 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00436 0.00747 0.01711 0.01796 0.02086 Eigenvalues --- 0.02097 0.02126 0.02174 0.02199 0.02244 Eigenvalues --- 0.02795 0.05696 0.06936 0.07345 0.07545 Eigenvalues --- 0.07832 0.08783 0.09523 0.10130 0.10506 Eigenvalues --- 0.11248 0.14772 0.15708 0.15991 0.16004 Eigenvalues --- 0.16023 0.21999 0.22291 0.22712 0.24458 Eigenvalues --- 0.25143 0.25366 0.27428 0.33655 0.33700 Eigenvalues --- 0.33813 0.33920 0.35651 0.36629 0.37510 Eigenvalues --- 0.37764 0.38974 0.41010 0.42130 0.45299 Eigenvalues --- 0.45591 0.47370 0.47917 0.65713 0.69729 Eigenvalues --- 0.89129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.92029160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89524 -0.93222 -0.13770 0.28048 -0.10581 Iteration 1 RMS(Cart)= 0.00121311 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68184 0.00007 -0.00006 -0.00003 -0.00009 2.68175 R2 2.63260 0.00006 0.00024 0.00001 0.00025 2.63285 R3 2.81666 0.00005 -0.00010 0.00003 -0.00007 2.81659 R4 2.63260 0.00007 0.00023 0.00001 0.00024 2.63284 R5 2.81658 0.00008 -0.00002 0.00004 0.00003 2.81661 R6 2.65024 -0.00002 -0.00018 -0.00003 -0.00022 2.65002 R7 2.05681 0.00001 -0.00001 0.00001 0.00000 2.05681 R8 2.63741 0.00008 0.00020 0.00009 0.00029 2.63770 R9 2.05868 0.00001 0.00002 0.00001 0.00002 2.05871 R10 2.65025 -0.00003 -0.00018 -0.00002 -0.00020 2.65004 R11 2.05868 0.00001 0.00001 0.00001 0.00002 2.05871 R12 2.05680 0.00001 0.00000 0.00002 0.00001 2.05682 R13 2.09728 0.00002 -0.00004 -0.00003 -0.00007 2.09720 R14 3.36228 0.00015 0.00035 0.00012 0.00047 3.36275 R15 2.09753 0.00004 -0.00011 0.00004 -0.00007 2.09746 R16 2.09697 0.00009 0.00001 0.00016 0.00016 2.09714 R17 3.36283 0.00003 -0.00015 0.00001 -0.00014 3.36269 R18 2.09771 -0.00002 -0.00007 -0.00009 -0.00016 2.09756 R19 2.73340 -0.00005 0.00024 -0.00006 0.00017 2.73358 R20 2.73330 0.00007 -0.00004 0.00000 -0.00003 2.73326 A1 2.09671 0.00000 -0.00004 0.00000 -0.00004 2.09667 A2 2.01451 -0.00002 -0.00005 0.00002 -0.00003 2.01449 A3 2.17197 0.00002 0.00009 -0.00003 0.00006 2.17203 A4 2.09672 -0.00001 0.00003 0.00001 0.00004 2.09676 A5 2.01453 0.00000 0.00000 -0.00002 -0.00001 2.01452 A6 2.17193 0.00002 -0.00003 0.00001 -0.00003 2.17190 A7 2.08392 0.00000 -0.00004 0.00001 -0.00003 2.08389 A8 2.10173 -0.00001 -0.00014 -0.00003 -0.00017 2.10156 A9 2.09753 0.00001 0.00018 0.00002 0.00020 2.09773 A10 2.10254 0.00001 0.00003 -0.00001 0.00002 2.10256 A11 2.08619 0.00000 0.00018 0.00000 0.00018 2.08637 A12 2.09445 -0.00001 -0.00021 0.00001 -0.00020 2.09425 A13 2.10255 0.00001 0.00003 -0.00001 0.00002 2.10257 A14 2.09444 -0.00001 -0.00020 0.00000 -0.00020 2.09424 A15 2.08619 0.00000 0.00017 0.00001 0.00018 2.08637 A16 2.08392 0.00000 -0.00001 0.00000 -0.00001 2.08392 A17 2.10174 -0.00001 -0.00018 -0.00002 -0.00020 2.10154 A18 2.09752 0.00001 0.00019 0.00002 0.00021 2.09773 A19 1.94813 -0.00001 0.00045 -0.00014 0.00031 1.94844 A20 1.83702 0.00002 0.00009 0.00000 0.00008 1.83710 A21 1.94660 -0.00001 -0.00031 0.00010 -0.00021 1.94639 A22 1.95986 0.00000 -0.00050 0.00001 -0.00049 1.95936 A23 1.81662 0.00000 0.00038 -0.00002 0.00036 1.81698 A24 1.95902 0.00000 -0.00011 0.00005 -0.00006 1.95896 A25 1.94829 -0.00003 -0.00053 -0.00007 -0.00060 1.94769 A26 1.83690 0.00003 0.00015 0.00004 0.00019 1.83709 A27 1.94665 0.00000 0.00039 -0.00004 0.00035 1.94700 A28 1.95968 0.00000 -0.00046 0.00002 -0.00045 1.95924 A29 1.81675 0.00000 0.00035 -0.00008 0.00028 1.81702 A30 1.95899 0.00000 0.00009 0.00012 0.00020 1.95919 A31 1.72167 -0.00003 -0.00017 -0.00003 -0.00020 1.72147 A32 1.90860 0.00003 -0.00054 0.00001 -0.00053 1.90807 A33 1.90802 0.00005 0.00067 0.00005 0.00072 1.90874 A34 1.90826 0.00003 -0.00003 -0.00007 -0.00010 1.90816 A35 1.90892 -0.00003 0.00025 0.00014 0.00039 1.90931 A36 2.07531 -0.00006 -0.00018 -0.00009 -0.00026 2.07504 D1 -0.00025 0.00000 0.00021 -0.00020 0.00001 -0.00024 D2 3.14092 0.00000 0.00020 -0.00019 0.00001 3.14092 D3 3.14138 0.00000 -0.00034 -0.00002 -0.00036 3.14102 D4 -0.00063 0.00000 -0.00036 -0.00001 -0.00037 -0.00100 D5 0.00034 0.00000 -0.00015 -0.00002 -0.00017 0.00018 D6 -3.14129 0.00000 -0.00039 0.00035 -0.00004 -3.14133 D7 -3.14129 0.00000 0.00046 -0.00022 0.00024 -3.14105 D8 0.00026 0.00000 0.00021 0.00015 0.00037 0.00062 D9 2.14125 0.00000 -0.00104 -0.00052 -0.00155 2.13970 D10 0.01068 0.00000 -0.00073 -0.00044 -0.00118 0.00950 D11 -2.11801 -0.00001 -0.00048 -0.00056 -0.00104 -2.11905 D12 -1.00030 0.00000 -0.00162 -0.00033 -0.00194 -1.00224 D13 -3.13087 -0.00001 -0.00132 -0.00025 -0.00157 -3.13244 D14 1.02363 -0.00001 -0.00106 -0.00037 -0.00143 1.02220 D15 -0.00006 0.00000 -0.00020 0.00028 0.00008 0.00002 D16 -3.14157 0.00000 -0.00021 0.00005 -0.00016 3.14146 D17 -3.14119 0.00000 -0.00018 0.00026 0.00009 -3.14110 D18 0.00049 0.00000 -0.00019 0.00003 -0.00015 0.00033 D19 -2.14012 0.00000 0.00203 0.00044 0.00247 -2.13765 D20 -0.00975 0.00000 0.00126 0.00045 0.00171 -0.00804 D21 2.11885 0.00002 0.00168 0.00060 0.00228 2.12113 D22 1.00103 0.00000 0.00201 0.00046 0.00246 1.00349 D23 3.13140 0.00000 0.00124 0.00047 0.00170 3.13310 D24 -1.02319 0.00002 0.00166 0.00061 0.00227 -1.02091 D25 0.00027 0.00000 0.00012 -0.00013 -0.00002 0.00026 D26 -3.14137 0.00000 0.00022 -0.00027 -0.00005 -3.14142 D27 -3.14140 0.00000 0.00012 0.00010 0.00022 -3.14118 D28 0.00014 0.00000 0.00023 -0.00004 0.00019 0.00033 D29 -0.00018 0.00000 -0.00005 -0.00009 -0.00014 -0.00032 D30 3.14113 0.00000 -0.00010 0.00006 -0.00004 3.14109 D31 3.14146 0.00000 -0.00015 0.00004 -0.00011 3.14136 D32 -0.00041 0.00001 -0.00020 0.00020 -0.00001 -0.00042 D33 -0.00013 0.00000 0.00006 0.00017 0.00023 0.00010 D34 3.14150 0.00000 0.00031 -0.00020 0.00011 -3.14157 D35 -3.14145 0.00000 0.00012 0.00002 0.00014 -3.14131 D36 0.00019 0.00000 0.00036 -0.00035 0.00001 0.00020 D37 -0.01431 0.00000 0.00129 0.00062 0.00191 -0.01240 D38 1.97716 0.00004 0.00101 0.00052 0.00153 1.97869 D39 -2.00630 0.00003 0.00087 0.00046 0.00133 -2.00497 D40 -2.13727 0.00000 0.00098 0.00079 0.00176 -2.13551 D41 -0.14581 0.00004 0.00069 0.00069 0.00139 -0.14442 D42 2.15392 0.00003 0.00056 0.00063 0.00119 2.15510 D43 2.10631 0.00000 0.00091 0.00077 0.00168 2.10799 D44 -2.18541 0.00004 0.00062 0.00067 0.00130 -2.18411 D45 0.11432 0.00002 0.00049 0.00061 0.00110 0.11541 D46 0.01400 0.00000 -0.00147 -0.00062 -0.00209 0.01190 D47 -1.97773 -0.00004 -0.00078 -0.00059 -0.00137 -1.97911 D48 2.00529 0.00004 -0.00072 -0.00053 -0.00126 2.00403 D49 2.13698 -0.00002 -0.00229 -0.00067 -0.00295 2.13402 D50 0.14525 -0.00006 -0.00160 -0.00064 -0.00224 0.14301 D51 -2.15492 0.00002 -0.00154 -0.00058 -0.00212 -2.15704 D52 -2.10658 -0.00002 -0.00209 -0.00067 -0.00276 -2.10935 D53 2.18487 -0.00005 -0.00140 -0.00064 -0.00205 2.18282 D54 -0.11529 0.00002 -0.00134 -0.00058 -0.00193 -0.11722 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004593 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-3.403760D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087526 0.948011 -0.485747 2 6 0 0.324935 0.941983 -0.622942 3 6 0 1.021126 2.142784 -0.743375 4 6 0 0.313443 3.353348 -0.727587 5 6 0 -1.075784 3.359326 -0.592314 6 6 0 -1.783573 2.154833 -0.470665 7 6 0 -1.724434 -0.394168 -0.365653 8 6 0 0.961858 -0.405559 -0.625226 9 1 0 2.104435 2.143393 -0.848698 10 1 0 0.855474 4.293651 -0.821752 11 1 0 -1.617721 4.304316 -0.580536 12 1 0 -2.866849 2.164765 -0.365430 13 1 0 -2.314742 -0.484775 0.569743 14 1 0 1.718702 -0.500949 0.180780 15 16 0 -0.379829 -1.558005 -0.429714 16 8 0 -0.259028 -2.220799 0.850369 17 8 0 -0.499270 -2.363411 -1.625152 18 1 0 -2.467453 -0.565880 -1.172117 19 1 0 1.536281 -0.583528 -1.558188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419121 0.000000 3 C 2.437266 1.393237 0.000000 4 C 2.794073 2.413662 1.402330 0.000000 5 C 2.413697 2.794011 2.428956 1.395811 0.000000 6 C 1.393244 2.437211 2.817952 2.428975 1.402343 7 C 1.490476 2.459961 3.757246 4.281099 3.815866 8 C 2.459996 1.490485 2.551768 3.815796 4.281054 9 H 3.427723 2.158928 1.088417 2.164789 3.414384 10 H 3.883485 3.399217 2.158660 1.089420 2.157630 11 H 3.399246 3.883425 3.415004 2.157628 1.089422 12 H 2.158925 3.427680 3.906364 3.414402 2.164801 13 H 2.161711 3.228936 4.444812 4.829245 4.202678 14 H 3.227795 2.161159 2.886174 4.201844 4.827893 15 S 2.604628 2.604605 3.969496 4.968978 4.968997 16 O 3.537368 3.537633 4.818679 5.821408 5.821187 17 O 3.551029 3.550968 4.836830 5.843583 5.843701 18 H 2.160363 3.220664 4.437439 4.826110 4.204778 19 H 3.221817 2.160840 2.891726 4.205261 4.827204 6 7 8 9 10 6 C 0.000000 7 C 2.551849 0.000000 8 C 3.757245 2.698828 0.000000 9 H 3.906359 4.618742 2.802245 0.000000 10 H 3.415022 5.370251 4.704520 2.486813 0.000000 11 H 2.158669 4.704605 5.370209 4.312301 2.484954 12 H 1.088421 2.802365 4.618772 4.994764 4.312317 13 H 2.886541 1.109792 3.488600 5.333701 5.900838 14 H 4.443365 3.487862 1.109757 2.863767 4.973774 15 S 3.969552 1.779489 1.779461 4.477439 5.993459 16 O 4.818250 2.638694 2.638758 5.245852 6.817343 17 O 4.837025 2.639183 2.639684 5.262456 6.840853 18 H 2.891714 1.109931 3.476344 5.324183 5.897428 19 H 4.438779 3.477105 1.109979 2.874417 4.979228 11 12 13 14 15 11 H 0.000000 12 H 2.486819 0.000000 13 H 4.974371 2.863465 0.000000 14 H 5.899313 5.332135 4.052188 0.000000 15 S 5.993490 4.477546 2.427884 2.427737 0.000000 16 O 6.816939 5.245195 2.705271 2.705116 1.446548 17 O 6.841107 5.262767 3.412152 3.413145 1.446381 18 H 4.979039 2.875184 1.750421 4.399823 2.427683 19 H 5.898691 5.325725 4.400934 1.750459 2.427867 16 17 18 19 16 O 0.000000 17 O 2.491236 0.000000 18 H 3.421454 2.703721 0.000000 19 H 3.421248 2.704799 4.022344 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698544 -0.709585 0.004810 2 6 0 0.698614 0.709536 0.004921 3 6 0 1.903572 1.408943 0.001207 4 6 0 3.112236 0.697853 -0.002655 5 6 0 3.112200 -0.697957 -0.003101 6 6 0 1.903500 -1.409009 0.000699 7 6 0 -0.647635 -1.349347 0.009738 8 6 0 -0.647492 1.349481 0.008603 9 1 0 1.908858 2.497347 0.001147 10 1 0 4.055789 1.242404 -0.005402 11 1 0 4.055729 -1.242549 -0.006588 12 1 0 1.908748 -2.497417 0.000351 13 1 0 -0.781908 -2.026855 -0.858935 14 1 0 -0.780802 2.025332 -0.861462 15 16 0 -1.807514 0.000142 -0.002175 16 8 0 -2.529701 -0.000427 -1.255549 17 8 0 -2.555884 0.000193 1.235550 18 1 0 -0.781116 -2.010247 0.891407 19 1 0 -0.781610 2.012096 0.888947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274717 0.6758746 0.6000361 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 340.9590682694 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000123 -0.000063 -0.000009 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101642735502 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9971 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 -0.000033409 0.000062446 -0.000013669 2 6 0.000037294 0.000051265 0.000000631 3 6 -0.000013374 0.000005893 -0.000000569 4 6 -0.000002792 -0.000002870 -0.000001380 5 6 -0.000004293 -0.000012177 0.000003819 6 6 0.000012378 0.000004426 0.000000317 7 6 -0.000004795 -0.000042699 -0.000088417 8 6 -0.000006781 -0.000075285 -0.000116783 9 1 0.000003026 0.000002930 -0.000004646 10 1 0.000001667 -0.000001859 0.000006068 11 1 -0.000002102 -0.000003922 -0.000008315 12 1 -0.000001646 0.000003844 -0.000000191 13 1 -0.000002739 0.000047105 0.000042801 14 1 0.000058453 0.000012091 0.000056635 15 16 -0.000037293 0.000029833 0.000301913 16 8 0.000007176 -0.000061415 -0.000148609 17 8 0.000033152 0.000002262 -0.000057525 18 1 -0.000071667 -0.000025426 0.000007254 19 1 0.000027745 0.000003559 0.000020667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301913 RMS 0.000056295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102769 RMS 0.000025311 Search for a local minimum. Step number 50 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 50 DE= -6.20D-07 DEPred=-3.40D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.04D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 0 ITU= 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00321 0.00624 0.01694 0.01764 0.02087 Eigenvalues --- 0.02111 0.02142 0.02162 0.02209 0.02244 Eigenvalues --- 0.02824 0.05691 0.06848 0.07244 0.07565 Eigenvalues --- 0.07925 0.08876 0.09191 0.09741 0.10668 Eigenvalues --- 0.11098 0.14185 0.15704 0.15997 0.16004 Eigenvalues --- 0.16037 0.22000 0.22339 0.22639 0.23906 Eigenvalues --- 0.24660 0.27286 0.28586 0.33655 0.33705 Eigenvalues --- 0.33813 0.33916 0.35620 0.36550 0.37151 Eigenvalues --- 0.37917 0.38613 0.41093 0.42048 0.44907 Eigenvalues --- 0.46260 0.47176 0.47890 0.66136 0.70778 Eigenvalues --- 0.83684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.28472782D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78354 -0.80264 -0.13050 0.21671 -0.06712 Iteration 1 RMS(Cart)= 0.00115769 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68175 0.00005 -0.00001 -0.00002 -0.00003 2.68172 R2 2.63285 -0.00001 0.00015 0.00001 0.00015 2.63300 R3 2.81659 0.00005 -0.00002 0.00003 0.00000 2.81659 R4 2.63284 0.00000 0.00015 0.00001 0.00015 2.63299 R5 2.81661 0.00007 0.00004 0.00004 0.00008 2.81668 R6 2.65002 0.00000 -0.00013 -0.00001 -0.00014 2.64988 R7 2.05681 0.00000 0.00001 0.00000 0.00002 2.05683 R8 2.63770 0.00000 0.00016 -0.00001 0.00015 2.63785 R9 2.05871 0.00000 0.00001 -0.00001 0.00001 2.05871 R10 2.65004 -0.00002 -0.00013 -0.00002 -0.00015 2.64989 R11 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R12 2.05682 0.00000 0.00001 0.00000 0.00002 2.05683 R13 2.09720 0.00003 -0.00011 0.00005 -0.00006 2.09715 R14 3.36275 0.00006 0.00033 0.00000 0.00033 3.36308 R15 2.09746 0.00005 0.00005 -0.00003 0.00002 2.09749 R16 2.09714 0.00008 0.00026 0.00002 0.00027 2.09741 R17 3.36269 0.00005 -0.00021 0.00005 -0.00015 3.36254 R18 2.09756 0.00000 -0.00019 0.00002 -0.00018 2.09738 R19 2.73358 -0.00010 0.00010 -0.00002 0.00008 2.73366 R20 2.73326 0.00004 0.00000 0.00000 0.00001 2.73327 A1 2.09667 0.00000 -0.00002 0.00000 -0.00002 2.09665 A2 2.01449 0.00000 -0.00002 0.00001 -0.00001 2.01448 A3 2.17203 0.00000 0.00004 -0.00001 0.00003 2.17205 A4 2.09676 -0.00002 0.00000 0.00000 -0.00001 2.09675 A5 2.01452 0.00000 -0.00001 -0.00001 -0.00002 2.01450 A6 2.17190 0.00001 0.00002 0.00001 0.00003 2.17193 A7 2.08389 0.00000 -0.00001 0.00000 -0.00001 2.08388 A8 2.10156 0.00000 -0.00010 0.00000 -0.00010 2.10146 A9 2.09773 0.00000 0.00010 0.00000 0.00011 2.09784 A10 2.10256 0.00001 0.00001 0.00000 0.00002 2.10258 A11 2.08637 -0.00001 0.00010 0.00001 0.00011 2.08648 A12 2.09425 0.00000 -0.00012 -0.00001 -0.00013 2.09413 A13 2.10257 0.00001 0.00001 0.00000 0.00001 2.10259 A14 2.09424 0.00000 -0.00011 -0.00001 -0.00012 2.09413 A15 2.08637 -0.00001 0.00009 0.00001 0.00010 2.08647 A16 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10154 0.00000 -0.00011 0.00000 -0.00011 2.10143 A18 2.09773 0.00000 0.00011 0.00000 0.00011 2.09784 A19 1.94844 -0.00002 0.00021 -0.00017 0.00004 1.94848 A20 1.83710 -0.00001 0.00001 0.00002 0.00002 1.83712 A21 1.94639 0.00001 -0.00015 0.00014 -0.00001 1.94638 A22 1.95936 0.00002 -0.00024 0.00001 -0.00023 1.95913 A23 1.81698 -0.00001 0.00017 -0.00003 0.00014 1.81712 A24 1.95896 0.00002 -0.00001 0.00004 0.00004 1.95900 A25 1.94769 0.00000 -0.00045 0.00003 -0.00041 1.94728 A26 1.83709 -0.00001 0.00012 0.00001 0.00013 1.83722 A27 1.94700 -0.00001 0.00027 -0.00004 0.00023 1.94723 A28 1.95924 0.00001 -0.00024 0.00001 -0.00023 1.95900 A29 1.81702 -0.00001 0.00010 -0.00007 0.00003 1.81705 A30 1.95919 0.00002 0.00018 0.00006 0.00024 1.95943 A31 1.72147 0.00002 -0.00008 -0.00001 -0.00009 1.72137 A32 1.90807 0.00005 -0.00026 0.00001 -0.00025 1.90782 A33 1.90874 -0.00001 0.00043 -0.00001 0.00042 1.90916 A34 1.90816 0.00002 0.00000 0.00003 0.00003 1.90820 A35 1.90931 -0.00004 0.00018 0.00000 0.00017 1.90948 A36 2.07504 -0.00003 -0.00024 -0.00002 -0.00025 2.07479 D1 -0.00024 0.00000 0.00010 -0.00003 0.00007 -0.00017 D2 3.14092 0.00001 0.00017 -0.00004 0.00013 3.14106 D3 3.14102 0.00000 -0.00004 0.00000 -0.00003 3.14099 D4 -0.00100 0.00000 0.00004 0.00000 0.00004 -0.00096 D5 0.00018 0.00000 -0.00012 0.00014 0.00002 0.00020 D6 -3.14133 0.00000 -0.00005 -0.00004 -0.00010 -3.14143 D7 -3.14105 0.00000 0.00003 0.00010 0.00013 -3.14092 D8 0.00062 0.00000 0.00009 -0.00008 0.00001 0.00063 D9 2.13970 0.00001 -0.00108 -0.00053 -0.00161 2.13809 D10 0.00950 0.00001 -0.00092 -0.00045 -0.00137 0.00813 D11 -2.11905 -0.00001 -0.00083 -0.00059 -0.00142 -2.12047 D12 -1.00224 0.00001 -0.00122 -0.00049 -0.00171 -1.00395 D13 -3.13244 0.00000 -0.00106 -0.00041 -0.00147 -3.13391 D14 1.02220 -0.00001 -0.00097 -0.00055 -0.00152 1.02067 D15 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D16 3.14146 0.00000 -0.00016 0.00016 0.00000 3.14146 D17 -3.14110 -0.00001 -0.00008 -0.00005 -0.00014 -3.14124 D18 0.00033 0.00000 -0.00024 0.00017 -0.00007 0.00026 D19 -2.13765 -0.00001 0.00133 0.00042 0.00175 -2.13591 D20 -0.00804 -0.00001 0.00086 0.00045 0.00131 -0.00673 D21 2.12113 0.00001 0.00131 0.00051 0.00182 2.12295 D22 1.00349 -0.00001 0.00140 0.00042 0.00182 1.00531 D23 3.13310 -0.00001 0.00094 0.00045 0.00138 3.13449 D24 -1.02091 0.00001 0.00139 0.00050 0.00189 -1.01902 D25 0.00026 0.00000 -0.00007 0.00003 -0.00003 0.00023 D26 -3.14142 0.00000 -0.00012 0.00011 -0.00001 -3.14143 D27 -3.14118 0.00000 0.00009 -0.00019 -0.00009 -3.14127 D28 0.00033 0.00000 0.00003 -0.00011 -0.00007 0.00026 D29 -0.00032 0.00000 0.00004 0.00008 0.00012 -0.00020 D30 3.14109 0.00001 0.00014 0.00005 0.00019 3.14128 D31 3.14136 0.00000 0.00010 0.00000 0.00010 3.14145 D32 -0.00042 0.00000 0.00019 -0.00003 0.00017 -0.00025 D33 0.00010 0.00000 0.00005 -0.00017 -0.00012 -0.00001 D34 -3.14157 0.00000 -0.00002 0.00002 0.00000 -3.14157 D35 -3.14131 0.00000 -0.00004 -0.00014 -0.00018 -3.14149 D36 0.00020 0.00000 -0.00011 0.00004 -0.00006 0.00013 D37 -0.01240 -0.00001 0.00124 0.00063 0.00187 -0.01053 D38 1.97869 0.00003 0.00112 0.00066 0.00178 1.98047 D39 -2.00497 0.00003 0.00094 0.00064 0.00158 -2.00339 D40 -2.13551 0.00000 0.00111 0.00082 0.00193 -2.13357 D41 -0.14442 0.00005 0.00099 0.00085 0.00185 -0.14257 D42 2.15510 0.00005 0.00081 0.00083 0.00165 2.15675 D43 2.10799 0.00000 0.00106 0.00083 0.00189 2.10988 D44 -2.18411 0.00004 0.00094 0.00086 0.00180 -2.18231 D45 0.11541 0.00004 0.00076 0.00084 0.00160 0.11702 D46 0.01190 0.00001 -0.00122 -0.00063 -0.00185 0.01006 D47 -1.97911 -0.00006 -0.00090 -0.00064 -0.00154 -1.98065 D48 2.00403 0.00000 -0.00072 -0.00064 -0.00137 2.00266 D49 2.13402 0.00001 -0.00182 -0.00058 -0.00240 2.13162 D50 0.14301 -0.00006 -0.00150 -0.00059 -0.00209 0.14092 D51 -2.15704 0.00000 -0.00133 -0.00059 -0.00192 -2.15896 D52 -2.10935 0.00002 -0.00174 -0.00062 -0.00235 -2.11170 D53 2.18282 -0.00006 -0.00142 -0.00063 -0.00205 2.18078 D54 -0.11722 0.00000 -0.00124 -0.00063 -0.00187 -0.11910 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004222 0.001800 NO RMS Displacement 0.001158 0.001200 YES Predicted change in Energy=-2.378084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087517 0.948074 -0.485344 2 6 0 0.324919 0.942020 -0.622631 3 6 0 1.021119 2.142863 -0.743517 4 6 0 0.313437 3.353345 -0.728158 5 6 0 -1.075874 3.359349 -0.592896 6 6 0 -1.783606 2.154973 -0.470697 7 6 0 -1.724393 -0.394081 -0.364803 8 6 0 0.961839 -0.405568 -0.624598 9 1 0 2.104430 2.143348 -0.848912 10 1 0 0.855336 4.293695 -0.822657 11 1 0 -1.617734 4.304391 -0.581644 12 1 0 -2.866892 2.164819 -0.365478 13 1 0 -2.313287 -0.485025 0.571415 14 1 0 1.717474 -0.500942 0.182744 15 16 0 -0.379875 -1.558170 -0.430943 16 8 0 -0.259297 -2.222897 0.848208 17 8 0 -0.499265 -2.362096 -1.627386 18 1 0 -2.468519 -0.565467 -1.170330 19 1 0 1.537750 -0.583293 -1.556578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419105 0.000000 3 C 2.437319 1.393317 0.000000 4 C 2.794093 2.413660 1.402254 0.000000 5 C 2.413700 2.794026 2.428971 1.395892 0.000000 6 C 1.393326 2.437255 2.817988 2.428985 1.402262 7 C 1.490478 2.459944 3.757307 4.281119 3.815867 8 C 2.460000 1.490525 2.551893 3.815832 4.281107 9 H 3.427738 2.158946 1.088425 2.164793 3.414459 10 H 3.883508 3.399276 2.158662 1.089423 2.157630 11 H 3.399304 3.883441 3.414960 2.157632 1.089424 12 H 2.158937 3.427684 3.906408 3.414472 2.164801 13 H 2.161718 3.228364 4.444447 4.829250 4.203096 14 H 3.227068 2.161013 2.886621 4.201975 4.827655 15 S 2.604799 2.604694 3.969652 4.969104 4.969168 16 O 3.538273 3.538556 4.820054 5.823009 5.822804 17 O 3.550708 3.550492 4.836057 5.842547 5.842737 18 H 2.160366 3.221147 4.437883 4.826167 4.204411 19 H 3.222523 2.160971 2.891349 4.205037 4.827435 6 7 8 9 10 6 C 0.000000 7 C 2.551940 0.000000 8 C 3.757329 2.698790 0.000000 9 H 3.906405 4.618744 2.802285 0.000000 10 H 3.414971 5.370278 4.704641 2.486949 0.000000 11 H 2.158663 4.704683 5.370266 4.312313 2.484809 12 H 1.088429 2.802370 4.618789 4.994818 4.312320 13 H 2.887238 1.109761 3.487580 5.333094 5.900828 14 H 4.442795 3.486786 1.109902 2.864667 4.974199 15 S 3.969820 1.779664 1.779379 4.477466 5.993623 16 O 4.819624 2.638650 2.638753 5.247048 6.819103 17 O 4.836462 2.639723 2.639774 5.261584 6.839743 18 H 2.891260 1.109941 3.477175 5.324740 5.897487 19 H 4.439441 3.478176 1.109886 2.873410 4.978889 11 12 13 14 15 11 H 0.000000 12 H 2.486945 0.000000 13 H 4.975123 2.864598 0.000000 14 H 5.899079 5.331345 4.049488 0.000000 15 S 5.993716 4.477743 2.427847 2.427595 0.000000 16 O 6.818748 5.246393 2.704754 2.704735 1.446592 17 O 6.840073 5.262227 3.413033 3.413853 1.446384 18 H 4.978545 2.874187 1.750498 4.399717 2.427877 19 H 5.898900 5.326510 4.400965 1.750521 2.427906 16 17 18 19 16 O 0.000000 17 O 2.491090 0.000000 18 H 3.420853 2.704577 0.000000 19 H 3.420625 2.705288 4.024885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698647 -0.709613 0.004063 2 6 0 0.698662 0.709493 0.004134 3 6 0 1.903668 1.408981 0.000980 4 6 0 3.112286 0.697962 -0.002206 5 6 0 3.112310 -0.697931 -0.002500 6 6 0 1.903716 -1.409008 0.000631 7 6 0 -0.647516 -1.349418 0.008404 8 6 0 -0.647522 1.349372 0.007243 9 1 0 1.908806 2.497394 0.000893 10 1 0 4.055889 1.242435 -0.004522 11 1 0 4.055930 -1.242374 -0.005281 12 1 0 1.908906 -2.497424 0.000408 13 1 0 -0.782019 -2.025683 -0.861162 14 1 0 -0.780765 2.023804 -0.864118 15 16 0 -1.807579 0.000159 -0.001723 16 8 0 -2.531466 -0.000671 -1.254166 17 8 0 -2.554606 0.000452 1.236816 18 1 0 -0.780829 -2.011430 0.889278 19 1 0 -0.781587 2.013454 0.886372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275464 0.6758119 0.5999820 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 340.9537316736 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000077 -0.000008 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) = -0.101643182344 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 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 -0.000016991 0.000079861 -0.000008744 2 6 0.000021091 0.000059686 -0.000015031 3 6 -0.000016938 -0.000062563 0.000001352 4 6 -0.000049430 0.000021233 0.000002862 5 6 0.000044841 0.000012448 -0.000000712 6 6 0.000013346 -0.000065125 -0.000004172 7 6 0.000042720 -0.000087819 -0.000150240 8 6 0.000032317 -0.000030200 -0.000026475 9 1 -0.000001793 0.000008152 -0.000003330 10 1 0.000006417 -0.000006679 0.000004131 11 1 -0.000006115 -0.000006980 -0.000003116 12 1 0.000002413 0.000008898 0.000002075 13 1 -0.000014670 0.000051669 0.000048988 14 1 0.000037818 0.000005762 0.000011024 15 16 -0.000098517 0.000023876 0.000347559 16 8 0.000015103 -0.000036389 -0.000162977 17 8 0.000017547 0.000046746 -0.000056021 18 1 -0.000062980 -0.000026445 0.000021862 19 1 0.000033820 0.000003869 -0.000009035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347559 RMS 0.000064603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126132 RMS 0.000026538 Search for a local minimum. Step number 51 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 50 51 DE= -4.47D-07 DEPred=-2.38D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 9.77D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 0 ITU= 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00574 0.01679 0.01726 0.02065 Eigenvalues --- 0.02089 0.02130 0.02161 0.02217 0.02245 Eigenvalues --- 0.02724 0.05418 0.06802 0.07215 0.07625 Eigenvalues --- 0.08180 0.08390 0.08998 0.09667 0.10917 Eigenvalues --- 0.11079 0.13285 0.15754 0.16000 0.16004 Eigenvalues --- 0.16038 0.22000 0.22430 0.22602 0.23215 Eigenvalues --- 0.24625 0.27001 0.31407 0.33657 0.33712 Eigenvalues --- 0.33814 0.33906 0.34733 0.35770 0.36919 Eigenvalues --- 0.38398 0.38831 0.40805 0.42035 0.45047 Eigenvalues --- 0.47080 0.47633 0.49720 0.63590 0.66269 Eigenvalues --- 0.91662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.44737712D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.37548 -2.92152 0.09505 0.60154 -0.15056 Iteration 1 RMS(Cart)= 0.00227300 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68172 0.00003 0.00000 0.00001 0.00001 2.68173 R2 2.63300 -0.00005 0.00012 -0.00002 0.00010 2.63310 R3 2.81659 0.00004 0.00008 -0.00002 0.00006 2.81665 R4 2.63299 -0.00005 0.00011 -0.00001 0.00010 2.63309 R5 2.81668 0.00003 0.00014 -0.00004 0.00011 2.81679 R6 2.64988 0.00002 -0.00011 0.00000 -0.00011 2.64976 R7 2.05683 0.00000 0.00004 -0.00002 0.00002 2.05685 R8 2.63785 -0.00004 0.00012 0.00000 0.00012 2.63798 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05872 R10 2.64989 0.00001 -0.00013 0.00000 -0.00012 2.64977 R11 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R12 2.05683 0.00000 0.00003 -0.00001 0.00002 2.05685 R13 2.09715 0.00004 -0.00010 0.00012 0.00002 2.09716 R14 3.36308 -0.00002 0.00031 -0.00004 0.00027 3.36335 R15 2.09749 0.00003 0.00014 -0.00009 0.00004 2.09753 R16 2.09741 0.00003 0.00055 -0.00015 0.00040 2.09781 R17 3.36254 0.00006 -0.00021 0.00005 -0.00015 3.36239 R18 2.09738 0.00002 -0.00032 0.00011 -0.00021 2.09717 R19 2.73366 -0.00013 0.00001 -0.00001 0.00001 2.73367 R20 2.73327 0.00002 0.00001 0.00004 0.00006 2.73333 A1 2.09665 0.00000 0.00000 0.00000 0.00000 2.09665 A2 2.01448 0.00001 0.00003 -0.00002 0.00001 2.01449 A3 2.17205 -0.00002 -0.00003 0.00001 -0.00001 2.17204 A4 2.09675 -0.00001 -0.00004 0.00001 -0.00003 2.09673 A5 2.01450 0.00001 -0.00003 0.00000 -0.00003 2.01447 A6 2.17193 0.00000 0.00007 -0.00002 0.00006 2.17199 A7 2.08388 0.00000 0.00003 -0.00002 0.00001 2.08389 A8 2.10146 0.00001 -0.00009 0.00001 -0.00007 2.10139 A9 2.09784 -0.00001 0.00006 0.00000 0.00007 2.09790 A10 2.10258 0.00000 0.00001 0.00001 0.00001 2.10259 A11 2.08648 -0.00001 0.00007 0.00000 0.00007 2.08655 A12 2.09413 0.00001 -0.00008 0.00000 -0.00008 2.09404 A13 2.10259 0.00000 0.00000 0.00001 0.00001 2.10259 A14 2.09413 0.00001 -0.00007 -0.00001 -0.00008 2.09405 A15 2.08647 -0.00001 0.00007 0.00000 0.00007 2.08654 A16 2.08392 0.00000 0.00002 -0.00001 0.00000 2.08392 A17 2.10143 0.00001 -0.00007 0.00000 -0.00007 2.10136 A18 2.09784 -0.00001 0.00006 0.00001 0.00007 2.09791 A19 1.94848 -0.00002 -0.00020 -0.00010 -0.00029 1.94818 A20 1.83712 -0.00002 -0.00005 0.00004 -0.00001 1.83711 A21 1.94638 0.00001 0.00019 0.00010 0.00029 1.94667 A22 1.95913 0.00002 -0.00003 -0.00006 -0.00009 1.95904 A23 1.81712 -0.00002 -0.00006 0.00001 -0.00005 1.81707 A24 1.95900 0.00002 0.00015 0.00000 0.00016 1.95916 A25 1.94728 0.00002 -0.00044 0.00007 -0.00037 1.94691 A26 1.83722 -0.00004 0.00009 0.00001 0.00010 1.83732 A27 1.94723 -0.00001 0.00028 -0.00003 0.00025 1.94749 A28 1.95900 0.00001 -0.00016 0.00003 -0.00013 1.95888 A29 1.81705 -0.00002 -0.00022 0.00000 -0.00022 1.81683 A30 1.95943 0.00003 0.00045 -0.00009 0.00036 1.95980 A31 1.72137 0.00004 0.00000 -0.00003 -0.00003 1.72135 A32 1.90782 0.00006 -0.00012 0.00009 -0.00003 1.90779 A33 1.90916 -0.00004 0.00030 -0.00002 0.00028 1.90944 A34 1.90820 0.00001 0.00001 0.00011 0.00012 1.90832 A35 1.90948 -0.00005 0.00016 -0.00015 0.00001 1.90950 A36 2.07479 -0.00001 -0.00029 -0.00001 -0.00030 2.07449 D1 -0.00017 0.00000 -0.00002 0.00010 0.00007 -0.00010 D2 3.14106 0.00001 0.00011 0.00013 0.00023 3.14129 D3 3.14099 -0.00001 0.00016 0.00004 0.00020 3.14119 D4 -0.00096 0.00000 0.00029 0.00007 0.00036 -0.00061 D5 0.00020 0.00000 0.00022 -0.00031 -0.00009 0.00011 D6 -3.14143 0.00000 0.00002 0.00000 0.00002 -3.14141 D7 -3.14092 0.00000 0.00003 -0.00025 -0.00023 -3.14115 D8 0.00063 0.00000 -0.00018 0.00006 -0.00011 0.00052 D9 2.13809 0.00002 -0.00248 -0.00069 -0.00317 2.13492 D10 0.00813 0.00001 -0.00230 -0.00058 -0.00288 0.00525 D11 -2.12047 -0.00001 -0.00256 -0.00067 -0.00323 -2.12370 D12 -1.00395 0.00001 -0.00229 -0.00074 -0.00304 -1.00699 D13 -3.13391 0.00001 -0.00211 -0.00064 -0.00275 -3.13666 D14 1.02067 -0.00001 -0.00238 -0.00073 -0.00310 1.01757 D15 -0.00004 0.00000 -0.00003 0.00011 0.00008 0.00004 D16 3.14146 0.00000 0.00020 -0.00019 0.00001 3.14147 D17 -3.14124 0.00000 -0.00017 0.00008 -0.00010 -3.14133 D18 0.00026 0.00000 0.00005 -0.00022 -0.00016 0.00010 D19 -2.13591 -0.00002 0.00227 0.00039 0.00266 -2.13324 D20 -0.00673 -0.00002 0.00188 0.00048 0.00236 -0.00437 D21 2.12295 -0.00001 0.00265 0.00036 0.00301 2.12596 D22 1.00531 -0.00001 0.00241 0.00042 0.00283 1.00814 D23 3.13449 -0.00001 0.00202 0.00051 0.00253 3.13702 D24 -1.01902 0.00000 0.00279 0.00039 0.00318 -1.01584 D25 0.00023 0.00000 -0.00012 -0.00009 -0.00021 0.00001 D26 -3.14143 0.00000 -0.00011 -0.00018 -0.00029 3.14146 D27 -3.14127 0.00000 -0.00035 0.00020 -0.00015 -3.14142 D28 0.00026 0.00000 -0.00033 0.00011 -0.00022 0.00003 D29 -0.00020 0.00000 0.00033 -0.00013 0.00020 0.00000 D30 3.14128 0.00000 0.00048 -0.00014 0.00034 -3.14157 D31 3.14145 0.00000 0.00031 -0.00004 0.00027 -3.14146 D32 -0.00025 0.00000 0.00047 -0.00005 0.00042 0.00017 D33 -0.00001 0.00000 -0.00037 0.00033 -0.00004 -0.00005 D34 -3.14157 0.00000 -0.00017 0.00002 -0.00016 3.14146 D35 -3.14149 0.00000 -0.00053 0.00035 -0.00018 3.14151 D36 0.00013 0.00000 -0.00033 0.00003 -0.00030 -0.00017 D37 -0.01053 -0.00002 0.00297 0.00075 0.00372 -0.00681 D38 1.98047 0.00002 0.00294 0.00089 0.00383 1.98430 D39 -2.00339 0.00003 0.00269 0.00094 0.00363 -1.99976 D40 -2.13357 0.00000 0.00326 0.00088 0.00414 -2.12944 D41 -0.14257 0.00005 0.00324 0.00101 0.00425 -0.13832 D42 2.15675 0.00005 0.00299 0.00106 0.00405 2.16080 D43 2.10988 0.00000 0.00325 0.00091 0.00415 2.11403 D44 -2.18231 0.00004 0.00323 0.00104 0.00427 -2.17804 D45 0.11702 0.00005 0.00298 0.00109 0.00406 0.12108 D46 0.01006 0.00002 -0.00283 -0.00072 -0.00355 0.00651 D47 -1.98065 -0.00007 -0.00269 -0.00084 -0.00354 -1.98419 D48 2.00266 -0.00002 -0.00244 -0.00080 -0.00325 1.99942 D49 2.13162 0.00003 -0.00340 -0.00060 -0.00401 2.12762 D50 0.14092 -0.00005 -0.00327 -0.00073 -0.00400 0.13692 D51 -2.15896 -0.00001 -0.00302 -0.00069 -0.00371 -2.16266 D52 -2.11170 0.00004 -0.00349 -0.00064 -0.00413 -2.11583 D53 2.18078 -0.00005 -0.00336 -0.00076 -0.00412 2.17665 D54 -0.11910 -0.00001 -0.00311 -0.00072 -0.00383 -0.12293 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008427 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-1.703172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087487 0.948145 -0.484820 2 6 0 0.324960 0.942068 -0.622031 3 6 0 1.021099 2.142926 -0.743738 4 6 0 0.313369 3.353321 -0.729175 5 6 0 -1.076030 3.359331 -0.594143 6 6 0 -1.783673 2.155059 -0.471154 7 6 0 -1.724302 -0.393967 -0.363091 8 6 0 0.961915 -0.405568 -0.623219 9 1 0 2.104427 2.143341 -0.849088 10 1 0 0.855169 4.293694 -0.824034 11 1 0 -1.617899 4.304380 -0.583842 12 1 0 -2.866973 2.164849 -0.365973 13 1 0 -2.310513 -0.484907 0.574819 14 1 0 1.715626 -0.501044 0.186197 15 16 0 -0.380037 -1.558346 -0.433038 16 8 0 -0.259650 -2.227205 0.843978 17 8 0 -0.499544 -2.358780 -1.631846 18 1 0 -2.470840 -0.565113 -1.166466 19 1 0 1.540428 -0.582846 -1.553541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419109 0.000000 3 C 2.437349 1.393371 0.000000 4 C 2.794097 2.413660 1.402194 0.000000 5 C 2.413691 2.794049 2.428985 1.395958 0.000000 6 C 1.393379 2.437303 2.818012 2.428989 1.402197 7 C 1.490509 2.459983 3.757385 4.281155 3.815874 8 C 2.460028 1.490582 2.552028 3.815898 4.281183 9 H 3.427754 2.158961 1.088439 2.164790 3.414517 10 H 3.883514 3.399312 2.158653 1.089425 2.157640 11 H 3.399332 3.883465 3.414931 2.157644 1.089424 12 H 2.158950 3.427710 3.906442 3.414521 2.164793 13 H 2.161542 3.227139 4.443392 4.828783 4.203402 14 H 3.226121 2.160962 2.887512 4.202423 4.827501 15 S 2.604931 2.604767 3.969778 4.969204 4.969297 16 O 3.540320 3.540515 4.822780 5.826271 5.826153 17 O 3.549239 3.548962 4.833886 5.839841 5.840031 18 H 2.160615 3.222499 4.439123 4.826714 4.204083 19 H 3.223667 2.161118 2.890556 4.204600 4.827738 6 7 8 9 10 6 C 0.000000 7 C 2.552007 0.000000 8 C 3.757417 2.698807 0.000000 9 H 3.906442 4.618797 2.802372 0.000000 10 H 3.414933 5.370317 4.704762 2.487024 0.000000 11 H 2.158647 4.704733 5.370344 4.312325 2.484728 12 H 1.088438 2.802364 4.618830 4.994865 4.312325 13 H 2.888086 1.109770 3.485738 5.331687 5.900285 14 H 4.442082 3.485152 1.110113 2.866314 4.974984 15 S 3.970016 1.779808 1.779298 4.477516 5.993746 16 O 4.822495 2.638746 2.638797 5.249477 6.822552 17 O 4.834350 2.640125 2.639740 5.259513 6.836901 18 H 2.890501 1.109964 3.479134 5.326304 5.898101 19 H 4.440420 3.480130 1.109777 2.871662 4.978192 11 12 13 14 15 11 H 0.000000 12 H 2.487015 0.000000 13 H 4.975890 2.866347 0.000000 14 H 5.898936 5.330299 4.044883 0.000000 15 S 5.993880 4.477893 2.427917 2.427580 0.000000 16 O 6.822397 5.249023 2.704456 2.704445 1.446594 17 O 6.837158 5.260263 3.414729 3.415179 1.446415 18 H 4.977842 2.872351 1.750489 4.400034 2.428144 19 H 5.899179 5.327788 4.401051 1.750449 2.428027 16 17 18 19 16 O 0.000000 17 O 2.490897 0.000000 18 H 3.419619 2.705518 0.000000 19 H 3.419400 2.705839 4.029939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698754 -0.709629 0.002704 2 6 0 0.698707 0.709480 0.002718 3 6 0 1.903749 1.409016 0.000669 4 6 0 3.112336 0.698058 -0.001448 5 6 0 3.112413 -0.697899 -0.001523 6 6 0 1.903904 -1.408996 0.000522 7 6 0 -0.647405 -1.349522 0.005540 8 6 0 -0.647577 1.349285 0.004751 9 1 0 1.908788 2.497443 0.000555 10 1 0 4.055966 1.242492 -0.003175 11 1 0 4.056097 -1.242236 -0.003150 12 1 0 1.909066 -2.497422 0.000328 13 1 0 -0.781768 -2.023272 -0.866009 14 1 0 -0.780836 2.021611 -0.868502 15 16 0 -1.807613 0.000142 -0.001011 16 8 0 -2.535241 -0.000656 -1.251288 17 8 0 -2.551325 0.000497 1.239556 18 1 0 -0.780762 -2.014159 0.884456 19 1 0 -0.781492 2.015779 0.881937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275994 0.6757570 0.5999296 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 340.9480941621 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000177 -0.000008 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644027412 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9971 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 -0.000001201 0.000068492 -0.000003803 2 6 -0.000002965 0.000043535 -0.000036578 3 6 -0.000009499 -0.000116242 0.000014827 4 6 -0.000090644 0.000041959 0.000010066 5 6 0.000088884 0.000035547 -0.000015287 6 6 0.000010808 -0.000116695 0.000007361 7 6 0.000079541 -0.000104081 -0.000174943 8 6 0.000088972 0.000036731 0.000100318 9 1 -0.000008032 0.000011211 -0.000003807 10 1 0.000008009 -0.000009447 -0.000004700 11 1 -0.000007584 -0.000007706 0.000005416 12 1 0.000006039 0.000011243 -0.000003740 13 1 -0.000019089 0.000037553 0.000046527 14 1 -0.000015021 0.000003048 -0.000049661 15 16 -0.000149402 0.000002818 0.000295494 16 8 0.000018807 -0.000006002 -0.000134524 17 8 0.000000864 0.000087756 -0.000033593 18 1 -0.000028080 -0.000017153 0.000032620 19 1 0.000029595 -0.000002566 -0.000051993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295494 RMS 0.000069100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114414 RMS 0.000029915 Search for a local minimum. Step number 52 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 50 51 52 DE= -8.45D-07 DEPred=-1.70D-07 R= 4.96D+00 Trust test= 4.96D+00 RLast= 1.95D-02 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 0 ITU= 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00550 0.01664 0.01700 0.02044 Eigenvalues --- 0.02088 0.02126 0.02164 0.02224 0.02242 Eigenvalues --- 0.02711 0.04929 0.06790 0.07213 0.07540 Eigenvalues --- 0.07890 0.08282 0.09102 0.09703 0.10798 Eigenvalues --- 0.11205 0.12678 0.15467 0.15996 0.16001 Eigenvalues --- 0.16028 0.21999 0.22238 0.22648 0.22872 Eigenvalues --- 0.24574 0.26389 0.28884 0.33656 0.33706 Eigenvalues --- 0.33814 0.33929 0.35326 0.35936 0.36863 Eigenvalues --- 0.38367 0.40080 0.40495 0.42057 0.45100 Eigenvalues --- 0.46981 0.47725 0.54271 0.58181 0.66164 Eigenvalues --- 0.97885 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.69324965D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.73548 -4.90983 0.98629 1.92322 -0.73516 Iteration 1 RMS(Cart)= 0.00352007 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68173 -0.00001 0.00004 0.00004 0.00008 2.68181 R2 2.63310 -0.00008 -0.00017 0.00000 -0.00017 2.63294 R3 2.81665 0.00000 0.00014 -0.00006 0.00008 2.81674 R4 2.63309 -0.00008 -0.00016 -0.00001 -0.00016 2.63293 R5 2.81679 -0.00002 0.00007 -0.00008 -0.00001 2.81678 R6 2.64976 0.00003 0.00009 0.00006 0.00014 2.64991 R7 2.05685 -0.00001 0.00000 -0.00001 -0.00001 2.05684 R8 2.63798 -0.00007 -0.00019 0.00003 -0.00016 2.63782 R9 2.05872 0.00000 -0.00003 0.00003 -0.00001 2.05871 R10 2.64977 0.00003 0.00005 0.00009 0.00014 2.64991 R11 2.05871 0.00000 -0.00004 0.00003 -0.00001 2.05871 R12 2.05685 -0.00001 -0.00001 0.00000 -0.00001 2.05684 R13 2.09716 0.00005 0.00029 0.00000 0.00029 2.09745 R14 3.36335 -0.00010 -0.00037 0.00005 -0.00032 3.36303 R15 2.09753 0.00000 -0.00006 0.00001 -0.00006 2.09747 R16 2.09781 -0.00005 0.00010 -0.00012 -0.00002 2.09779 R17 3.36239 0.00006 0.00009 0.00010 0.00019 3.36258 R18 2.09717 0.00006 0.00005 0.00007 0.00012 2.09729 R19 2.73367 -0.00011 -0.00015 -0.00005 -0.00020 2.73347 R20 2.73333 -0.00002 0.00009 -0.00003 0.00006 2.73339 A1 2.09665 0.00000 0.00004 0.00000 0.00004 2.09669 A2 2.01449 0.00002 0.00003 0.00001 0.00004 2.01453 A3 2.17204 -0.00002 -0.00007 0.00000 -0.00007 2.17197 A4 2.09673 0.00000 -0.00003 0.00000 -0.00003 2.09669 A5 2.01447 0.00001 -0.00003 0.00005 0.00002 2.01449 A6 2.17199 -0.00002 0.00007 -0.00005 0.00002 2.17200 A7 2.08389 0.00000 0.00001 0.00002 0.00003 2.08392 A8 2.10139 0.00001 0.00012 -0.00002 0.00010 2.10149 A9 2.09790 -0.00001 -0.00013 0.00000 -0.00013 2.09777 A10 2.10259 -0.00001 0.00000 -0.00001 -0.00001 2.10258 A11 2.08655 -0.00001 -0.00012 0.00000 -0.00012 2.08643 A12 2.09404 0.00002 0.00012 0.00001 0.00013 2.09417 A13 2.10259 -0.00001 0.00000 -0.00002 -0.00002 2.10258 A14 2.09405 0.00001 0.00011 0.00001 0.00012 2.09417 A15 2.08654 -0.00001 -0.00011 0.00001 -0.00010 2.08644 A16 2.08392 0.00000 -0.00002 0.00001 0.00000 2.08392 A17 2.10136 0.00001 0.00014 -0.00002 0.00013 2.10149 A18 2.09791 -0.00001 -0.00013 0.00000 -0.00013 2.09778 A19 1.94818 -0.00001 -0.00097 0.00018 -0.00079 1.94739 A20 1.83711 -0.00002 -0.00003 -0.00002 -0.00005 1.83706 A21 1.94667 0.00001 0.00081 -0.00010 0.00071 1.94738 A22 1.95904 0.00002 0.00033 -0.00006 0.00028 1.95932 A23 1.81707 -0.00001 -0.00046 0.00006 -0.00040 1.81666 A24 1.95916 0.00002 0.00033 -0.00006 0.00027 1.95942 A25 1.94691 0.00004 0.00021 0.00002 0.00023 1.94713 A26 1.83732 -0.00005 -0.00009 -0.00005 -0.00014 1.83718 A27 1.94749 -0.00001 -0.00002 0.00008 0.00006 1.94755 A28 1.95888 0.00001 0.00020 0.00009 0.00029 1.95917 A29 1.81683 -0.00001 -0.00061 0.00016 -0.00045 1.81638 A30 1.95980 0.00003 0.00033 -0.00030 0.00003 1.95983 A31 1.72135 0.00004 0.00016 0.00001 0.00016 1.72151 A32 1.90779 0.00005 0.00047 0.00010 0.00058 1.90837 A33 1.90944 -0.00006 -0.00045 -0.00001 -0.00045 1.90898 A34 1.90832 -0.00001 0.00013 0.00008 0.00021 1.90853 A35 1.90950 -0.00004 -0.00032 -0.00018 -0.00049 1.90900 A36 2.07449 0.00002 0.00002 0.00000 0.00002 2.07451 D1 -0.00010 0.00000 -0.00015 0.00017 0.00002 -0.00008 D2 3.14129 0.00000 -0.00011 0.00029 0.00018 3.14148 D3 3.14119 -0.00001 0.00024 0.00007 0.00031 3.14150 D4 -0.00061 0.00000 0.00028 0.00019 0.00047 -0.00014 D5 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D6 -3.14141 0.00000 0.00026 -0.00041 -0.00015 -3.14155 D7 -3.14115 0.00001 -0.00042 0.00010 -0.00031 -3.14147 D8 0.00052 0.00000 -0.00016 -0.00030 -0.00046 0.00006 D9 2.13492 0.00001 -0.00406 -0.00039 -0.00445 2.13048 D10 0.00525 0.00001 -0.00389 -0.00041 -0.00430 0.00095 D11 -2.12370 0.00000 -0.00473 -0.00027 -0.00500 -2.12870 D12 -1.00699 0.00001 -0.00365 -0.00050 -0.00415 -1.01114 D13 -3.13666 0.00001 -0.00349 -0.00052 -0.00400 -3.14067 D14 1.01757 -0.00001 -0.00433 -0.00038 -0.00470 1.01287 D15 0.00004 0.00000 0.00029 -0.00027 0.00002 0.00006 D16 3.14147 0.00001 0.00033 -0.00005 0.00028 -3.14144 D17 -3.14133 0.00000 0.00024 -0.00040 -0.00016 -3.14149 D18 0.00010 0.00000 0.00029 -0.00018 0.00010 0.00020 D19 -2.13324 -0.00002 0.00318 0.00004 0.00322 -2.13002 D20 -0.00437 -0.00001 0.00349 0.00013 0.00362 -0.00075 D21 2.12596 -0.00002 0.00382 -0.00022 0.00360 2.12956 D22 1.00814 -0.00001 0.00322 0.00017 0.00339 1.01153 D23 3.13702 0.00000 0.00353 0.00026 0.00379 3.14080 D24 -1.01584 -0.00001 0.00386 -0.00009 0.00377 -1.01207 D25 0.00001 0.00000 -0.00029 0.00020 -0.00008 -0.00007 D26 3.14146 0.00000 -0.00036 0.00037 0.00001 3.14147 D27 -3.14142 0.00000 -0.00033 -0.00001 -0.00034 3.14142 D28 0.00003 0.00000 -0.00041 0.00015 -0.00026 -0.00022 D29 0.00000 0.00000 0.00014 -0.00004 0.00010 0.00010 D30 -3.14157 0.00000 0.00014 0.00006 0.00019 -3.14137 D31 -3.14146 0.00000 0.00022 -0.00020 0.00002 -3.14144 D32 0.00017 0.00000 0.00021 -0.00011 0.00010 0.00027 D33 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D34 3.14146 0.00000 -0.00026 0.00034 0.00008 3.14154 D35 3.14151 0.00000 0.00001 -0.00016 -0.00015 3.14136 D36 -0.00017 0.00000 -0.00025 0.00025 0.00000 -0.00017 D37 -0.00681 -0.00002 0.00518 0.00042 0.00560 -0.00121 D38 1.98430 0.00001 0.00555 0.00055 0.00609 1.99040 D39 -1.99976 0.00003 0.00560 0.00062 0.00622 -1.99354 D40 -2.12944 0.00000 0.00619 0.00025 0.00644 -2.12299 D41 -0.13832 0.00003 0.00656 0.00037 0.00693 -0.13139 D42 2.16080 0.00005 0.00662 0.00044 0.00706 2.16786 D43 2.11403 -0.00001 0.00634 0.00025 0.00659 2.12062 D44 -2.17804 0.00002 0.00671 0.00037 0.00708 -2.17096 D45 0.12108 0.00004 0.00676 0.00045 0.00721 0.12829 D46 0.00651 0.00002 -0.00504 -0.00033 -0.00537 0.00114 D47 -1.98419 -0.00006 -0.00568 -0.00047 -0.00615 -1.99034 D48 1.99942 -0.00004 -0.00557 -0.00039 -0.00596 1.99346 D49 2.12762 0.00004 -0.00473 -0.00029 -0.00502 2.12260 D50 0.13692 -0.00004 -0.00537 -0.00043 -0.00580 0.13112 D51 -2.16266 -0.00002 -0.00525 -0.00035 -0.00561 -2.16827 D52 -2.11583 0.00005 -0.00515 -0.00022 -0.00538 -2.12121 D53 2.17665 -0.00003 -0.00579 -0.00037 -0.00616 2.17050 D54 -0.12293 -0.00001 -0.00568 -0.00029 -0.00597 -0.12889 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013348 0.001800 NO RMS Displacement 0.003520 0.001200 NO Predicted change in Energy=-5.645087D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087378 0.948163 -0.484006 2 6 0 0.325144 0.942105 -0.620891 3 6 0 1.021080 2.142859 -0.743786 4 6 0 0.313153 3.353244 -0.730730 5 6 0 -1.076202 3.359207 -0.596105 6 6 0 -1.783718 2.154902 -0.471886 7 6 0 -1.724084 -0.393886 -0.360485 8 6 0 0.962266 -0.405448 -0.620629 9 1 0 2.104402 2.143427 -0.849157 10 1 0 0.854961 4.293511 -0.826540 11 1 0 -1.618334 4.304115 -0.587141 12 1 0 -2.867051 2.164769 -0.367106 13 1 0 -2.306630 -0.484300 0.579937 14 1 0 1.713486 -0.501398 0.191032 15 16 0 -0.380435 -1.558380 -0.435794 16 8 0 -0.260137 -2.234066 0.837512 17 8 0 -0.500335 -2.352327 -1.638909 18 1 0 -2.474233 -0.564964 -1.160463 19 1 0 1.544090 -0.582198 -1.549058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419153 0.000000 3 C 2.437289 1.393285 0.000000 4 C 2.794060 2.413670 1.402270 0.000000 5 C 2.413674 2.794060 2.428972 1.395875 0.000000 6 C 1.393289 2.437290 2.817972 2.428970 1.402269 7 C 1.490553 2.460085 3.757382 4.281168 3.815885 8 C 2.460075 1.490578 2.551959 3.815919 4.281189 9 H 3.427747 2.158944 1.088434 2.164776 3.414440 10 H 3.883473 3.399254 2.158645 1.089421 2.157641 11 H 3.399259 3.883473 3.414977 2.157641 1.089421 12 H 2.158942 3.427744 3.906396 3.414439 2.164777 13 H 2.161134 3.225346 4.441606 4.827821 4.203519 14 H 3.225174 2.161114 2.888842 4.203432 4.827651 15 S 2.604775 2.604712 3.969669 4.969115 4.969150 16 O 3.543631 3.543664 4.826955 5.831473 5.831460 17 O 3.545654 3.545569 4.829353 5.834389 5.834440 18 H 2.161137 3.224733 4.441074 4.827685 4.203820 19 H 3.225053 2.161208 2.889280 4.203876 4.827911 6 7 8 9 10 6 C 0.000000 7 C 2.551919 0.000000 8 C 3.757386 2.698941 0.000000 9 H 3.906398 4.618881 2.802402 0.000000 10 H 3.414975 5.370324 4.704692 2.486861 0.000000 11 H 2.158645 4.704654 5.370344 4.312307 2.484877 12 H 1.088433 2.802345 4.618870 4.994814 4.312307 13 H 2.888798 1.109922 3.483283 5.329584 5.899264 14 H 4.441377 3.483191 1.110104 2.868781 4.976311 15 S 3.969757 1.779637 1.779400 4.477572 5.993623 16 O 4.826890 2.639052 2.638994 5.253412 6.828014 17 O 4.829506 2.639587 2.639401 5.255489 6.831101 18 H 2.889398 1.109935 3.482297 5.328807 5.899137 19 H 4.441432 3.482689 1.109838 2.869293 4.976894 11 12 13 14 15 11 H 0.000000 12 H 2.486867 0.000000 13 H 4.976418 2.868542 0.000000 14 H 5.899113 5.329286 4.038920 0.000000 15 S 5.993675 4.477702 2.428083 2.427886 0.000000 16 O 6.828041 5.253271 2.704840 2.704675 1.446490 17 O 6.831131 5.255758 3.416944 3.416963 1.446449 18 H 4.976865 2.869698 1.750311 4.400860 2.428170 19 H 5.899344 5.329259 4.401164 1.750182 2.428185 16 17 18 19 16 O 0.000000 17 O 2.490852 0.000000 18 H 3.417605 2.705522 0.000000 19 H 3.417546 2.705754 4.037105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698711 -0.709595 0.000529 2 6 0 0.698680 0.709558 0.000521 3 6 0 1.903681 1.408996 0.000164 4 6 0 3.112322 0.697975 -0.000256 5 6 0 3.112357 -0.697900 -0.000234 6 6 0 1.903750 -1.408977 0.000088 7 6 0 -0.647476 -1.349540 0.001057 8 6 0 -0.647582 1.349402 0.000859 9 1 0 1.908884 2.497418 0.000304 10 1 0 4.055896 1.242500 -0.000653 11 1 0 4.055957 -1.242377 -0.000357 12 1 0 1.908998 -2.497397 0.000057 13 1 0 -0.781196 -2.019695 -0.873550 14 1 0 -0.781169 2.019225 -0.874254 15 16 0 -1.807535 0.000042 -0.000123 16 8 0 -2.541466 -0.000178 -1.246589 17 8 0 -2.544911 0.000129 1.244260 18 1 0 -0.781171 -2.018290 0.876760 19 1 0 -0.781295 2.018815 0.875929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275411 0.6757986 0.5999553 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 340.9500552252 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000316 0.000003 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645084823 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9971 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 -0.000007486 0.000014480 -0.000002534 2 6 -0.000001521 0.000002795 -0.000017507 3 6 0.000000099 -0.000053999 -0.000002056 4 6 -0.000047721 0.000020340 0.000006247 5 6 0.000048062 0.000019851 -0.000009380 6 6 0.000003116 -0.000053493 -0.000006395 7 6 0.000026289 -0.000032405 -0.000032007 8 6 0.000077464 0.000030323 0.000087875 9 1 -0.000003628 0.000005392 0.000006078 10 1 0.000002968 -0.000003879 -0.000004844 11 1 -0.000002671 -0.000003172 0.000008255 12 1 0.000003149 0.000004952 -0.000000463 13 1 0.000005158 0.000000971 0.000005470 14 1 -0.000042181 0.000008589 -0.000037994 15 16 -0.000067722 -0.000007361 0.000068885 16 8 0.000006238 0.000000760 -0.000032523 17 8 -0.000000459 0.000044313 0.000002793 18 1 0.000008526 0.000005080 0.000002775 19 1 -0.000007682 -0.000003537 -0.000042673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087875 RMS 0.000028839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057066 RMS 0.000013641 Search for a local minimum. Step number 53 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -1.06D-06 DEPred=-5.65D-07 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D+00 8.9333D-02 Trust test= 1.87D+00 RLast= 2.98D-02 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00114 0.00540 0.01606 0.01695 0.02070 Eigenvalues --- 0.02088 0.02120 0.02163 0.02227 0.02240 Eigenvalues --- 0.02734 0.04284 0.06784 0.07169 0.07386 Eigenvalues --- 0.07732 0.08305 0.09172 0.09667 0.10492 Eigenvalues --- 0.11122 0.12243 0.14931 0.15992 0.16001 Eigenvalues --- 0.16024 0.21908 0.22007 0.22672 0.22700 Eigenvalues --- 0.24504 0.25597 0.27445 0.33655 0.33706 Eigenvalues --- 0.33814 0.33922 0.35473 0.36097 0.36725 Eigenvalues --- 0.38162 0.38967 0.40387 0.42077 0.44946 Eigenvalues --- 0.46054 0.47461 0.48086 0.58629 0.66220 Eigenvalues --- 0.88556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-3.54415712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45075 -0.74356 -0.23074 0.85949 -0.33595 Iteration 1 RMS(Cart)= 0.00073372 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68181 -0.00001 0.00002 0.00003 0.00005 2.68186 R2 2.63294 -0.00003 -0.00010 -0.00001 -0.00011 2.63283 R3 2.81674 -0.00001 -0.00001 0.00000 0.00000 2.81674 R4 2.63293 -0.00003 -0.00010 0.00000 -0.00010 2.63283 R5 2.81678 -0.00003 -0.00006 0.00001 -0.00005 2.81673 R6 2.64991 0.00002 0.00010 0.00000 0.00010 2.65001 R7 2.05684 0.00000 -0.00002 0.00000 -0.00001 2.05683 R8 2.63782 -0.00004 -0.00009 -0.00004 -0.00013 2.63769 R9 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.64991 0.00002 0.00011 -0.00001 0.00010 2.65000 R11 2.05871 0.00000 0.00000 -0.00001 0.00000 2.05870 R12 2.05684 0.00000 -0.00001 0.00000 -0.00001 2.05683 R13 2.09745 0.00000 0.00013 -0.00004 0.00009 2.09754 R14 3.36303 -0.00006 -0.00024 0.00000 -0.00024 3.36278 R15 2.09747 -0.00001 -0.00007 0.00003 -0.00004 2.09744 R16 2.09779 -0.00006 -0.00021 -0.00003 -0.00024 2.09755 R17 3.36258 0.00002 0.00016 -0.00001 0.00015 3.36273 R18 2.09729 0.00003 0.00015 0.00001 0.00016 2.09745 R19 2.73347 -0.00003 -0.00008 0.00000 -0.00008 2.73339 R20 2.73339 -0.00003 0.00000 0.00001 0.00000 2.73340 A1 2.09669 0.00000 0.00002 -0.00001 0.00001 2.09669 A2 2.01453 0.00000 0.00001 -0.00002 -0.00001 2.01452 A3 2.17197 0.00000 -0.00002 0.00003 0.00000 2.17197 A4 2.09669 0.00000 0.00001 -0.00001 0.00000 2.09669 A5 2.01449 0.00000 0.00003 0.00000 0.00002 2.01451 A6 2.17200 -0.00001 -0.00003 0.00002 -0.00002 2.17199 A7 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A8 2.10149 0.00001 0.00007 0.00001 0.00008 2.10157 A9 2.09777 -0.00001 -0.00007 -0.00001 -0.00008 2.09769 A10 2.10258 0.00000 -0.00001 0.00001 0.00000 2.10257 A11 2.08643 0.00000 -0.00007 0.00000 -0.00007 2.08636 A12 2.09417 0.00001 0.00008 0.00000 0.00008 2.09425 A13 2.10258 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.09417 0.00001 0.00007 0.00001 0.00008 2.09425 A15 2.08644 0.00000 -0.00006 -0.00001 -0.00007 2.08636 A16 2.08392 0.00000 -0.00001 0.00001 0.00000 2.08392 A17 2.10149 0.00000 0.00007 0.00001 0.00008 2.10157 A18 2.09778 -0.00001 -0.00006 -0.00002 -0.00008 2.09770 A19 1.94739 0.00000 -0.00019 0.00006 -0.00013 1.94726 A20 1.83706 0.00000 0.00000 0.00002 0.00001 1.83708 A21 1.94738 -0.00001 0.00017 -0.00011 0.00006 1.94744 A22 1.95932 0.00000 0.00010 -0.00003 0.00007 1.95940 A23 1.81666 0.00000 -0.00012 0.00007 -0.00005 1.81662 A24 1.95942 0.00000 0.00004 -0.00001 0.00003 1.95945 A25 1.94713 0.00001 0.00022 -0.00003 0.00020 1.94733 A26 1.83718 -0.00002 -0.00009 0.00001 -0.00008 1.83710 A27 1.94755 -0.00001 -0.00005 -0.00006 -0.00011 1.94744 A28 1.95917 0.00000 0.00014 0.00005 0.00019 1.95936 A29 1.81638 0.00001 -0.00006 0.00015 0.00009 1.81647 A30 1.95983 0.00000 -0.00015 -0.00013 -0.00028 1.95955 A31 1.72151 0.00001 0.00006 0.00000 0.00006 1.72157 A32 1.90837 0.00002 0.00022 0.00003 0.00025 1.90862 A33 1.90898 -0.00002 -0.00026 0.00000 -0.00027 1.90872 A34 1.90853 0.00000 0.00001 0.00011 0.00012 1.90865 A35 1.90900 -0.00002 -0.00018 -0.00009 -0.00027 1.90873 A36 2.07451 0.00001 0.00014 -0.00004 0.00010 2.07461 D1 -0.00008 0.00000 -0.00004 0.00009 0.00005 -0.00003 D2 3.14148 0.00000 -0.00005 0.00011 0.00006 3.14153 D3 3.14150 0.00000 -0.00002 0.00009 0.00006 3.14156 D4 -0.00014 0.00000 -0.00004 0.00011 0.00007 -0.00006 D5 0.00010 0.00000 -0.00004 -0.00007 -0.00011 -0.00001 D6 -3.14155 0.00000 -0.00004 0.00001 -0.00003 -3.14158 D7 -3.14147 0.00000 -0.00006 -0.00007 -0.00013 3.14159 D8 0.00006 0.00000 -0.00006 0.00001 -0.00005 0.00001 D9 2.13048 0.00000 -0.00076 -0.00009 -0.00084 2.12963 D10 0.00095 0.00000 -0.00078 -0.00010 -0.00087 0.00008 D11 -2.12870 0.00000 -0.00092 -0.00003 -0.00095 -2.12965 D12 -1.01114 0.00000 -0.00074 -0.00009 -0.00083 -1.01196 D13 -3.14067 0.00000 -0.00076 -0.00010 -0.00085 -3.14152 D14 1.01287 0.00000 -0.00090 -0.00003 -0.00093 1.01194 D15 0.00006 0.00000 0.00004 -0.00004 0.00001 0.00006 D16 -3.14144 0.00000 0.00007 -0.00016 -0.00009 -3.14153 D17 -3.14149 0.00000 0.00006 -0.00006 -0.00001 -3.14150 D18 0.00020 0.00000 0.00008 -0.00018 -0.00010 0.00010 D19 -2.13002 0.00000 0.00059 -0.00012 0.00047 -2.12955 D20 -0.00075 0.00000 0.00083 -0.00006 0.00076 0.00001 D21 2.12956 -0.00002 0.00055 -0.00025 0.00031 2.12987 D22 1.01153 0.00000 0.00058 -0.00009 0.00048 1.01201 D23 3.14080 0.00000 0.00081 -0.00004 0.00077 3.14158 D24 -1.01207 -0.00002 0.00054 -0.00022 0.00032 -1.01175 D25 -0.00007 0.00000 0.00004 -0.00003 0.00001 -0.00006 D26 3.14147 0.00000 0.00007 -0.00003 0.00004 3.14151 D27 3.14142 0.00000 0.00001 0.00009 0.00011 3.14153 D28 -0.00022 0.00000 0.00005 0.00009 0.00014 -0.00008 D29 0.00010 0.00000 -0.00012 0.00005 -0.00008 0.00002 D30 -3.14137 0.00000 -0.00013 -0.00007 -0.00020 -3.14157 D31 -3.14144 0.00000 -0.00016 0.00005 -0.00011 -3.14155 D32 0.00027 0.00000 -0.00016 -0.00007 -0.00023 0.00004 D33 -0.00012 0.00000 0.00012 0.00000 0.00013 0.00001 D34 3.14154 0.00000 0.00012 -0.00007 0.00004 3.14159 D35 3.14136 0.00000 0.00013 0.00012 0.00025 -3.14158 D36 -0.00017 0.00000 0.00012 0.00004 0.00017 0.00000 D37 -0.00121 0.00000 0.00110 0.00005 0.00115 -0.00006 D38 1.99040 0.00001 0.00121 0.00018 0.00139 1.99179 D39 -1.99354 0.00002 0.00136 0.00015 0.00151 -1.99203 D40 -2.12299 -0.00001 0.00127 -0.00002 0.00126 -2.12174 D41 -0.13139 0.00000 0.00138 0.00012 0.00150 -0.12989 D42 2.16786 0.00001 0.00153 0.00008 0.00162 2.16948 D43 2.12062 -0.00001 0.00133 -0.00008 0.00125 2.12187 D44 -2.17096 0.00000 0.00144 0.00005 0.00149 -2.16947 D45 0.12829 0.00001 0.00159 0.00002 0.00161 0.12990 D46 0.00114 0.00000 -0.00112 0.00001 -0.00111 0.00003 D47 -1.99034 -0.00002 -0.00139 -0.00007 -0.00146 -1.99180 D48 1.99346 -0.00002 -0.00144 -0.00003 -0.00147 1.99199 D49 2.12260 0.00001 -0.00082 0.00001 -0.00082 2.12179 D50 0.13112 -0.00001 -0.00110 -0.00007 -0.00116 0.12996 D51 -2.16827 -0.00001 -0.00115 -0.00003 -0.00118 -2.16944 D52 -2.12121 0.00002 -0.00091 0.00015 -0.00076 -2.12197 D53 2.17050 0.00000 -0.00118 0.00007 -0.00111 2.16938 D54 -0.12889 0.00000 -0.00123 0.00011 -0.00112 -0.13002 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003136 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-4.614273D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087351 0.948151 -0.483825 2 6 0 0.325207 0.942105 -0.620617 3 6 0 1.021077 2.142809 -0.743786 4 6 0 0.313078 3.353219 -0.731099 5 6 0 -1.076216 3.359162 -0.596556 6 6 0 -1.783721 2.154811 -0.472133 7 6 0 -1.723996 -0.393890 -0.359898 8 6 0 0.962393 -0.405387 -0.619964 9 1 0 2.104406 2.143478 -0.849004 10 1 0 0.854921 4.293436 -0.827173 11 1 0 -1.618440 4.304015 -0.587683 12 1 0 -2.867057 2.164746 -0.367459 13 1 0 -2.305879 -0.484187 0.580999 14 1 0 1.713175 -0.501445 0.191915 15 16 0 -0.380541 -1.558344 -0.436209 16 8 0 -0.260273 -2.235602 0.836219 17 8 0 -0.500517 -2.350668 -1.640388 18 1 0 -2.474779 -0.564947 -1.159259 19 1 0 1.544558 -0.582125 -1.548283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437264 1.393233 0.000000 4 C 2.794047 2.413674 1.402324 0.000000 5 C 2.413671 2.794053 2.428956 1.395806 0.000000 6 C 1.393233 2.437269 2.817948 2.428953 1.402321 7 C 1.490553 2.460100 3.757345 4.281155 3.815891 8 C 2.460091 1.490550 2.551878 3.815898 4.281157 9 H 3.427750 2.158936 1.088427 2.164770 3.414377 10 H 3.883457 3.399218 2.158646 1.089418 2.157624 11 H 3.399216 3.883463 3.415000 2.157624 1.089418 12 H 2.158935 3.427753 3.906365 3.414375 2.164769 13 H 2.161077 3.225028 4.441261 4.827652 4.203574 14 H 3.225042 2.161134 2.889051 4.203648 4.827698 15 S 2.604681 2.604675 3.969594 4.969056 4.969058 16 O 3.544411 3.544429 4.827914 5.832678 5.832665 17 O 3.544604 3.544588 4.828093 5.832930 5.832939 18 H 2.161165 3.225099 4.441348 4.827783 4.203718 19 H 3.225176 2.161171 2.889034 4.203721 4.827835 6 7 8 9 10 6 C 0.000000 7 C 2.551870 0.000000 8 C 3.757341 2.698972 0.000000 9 H 3.906365 4.618887 2.802385 0.000000 10 H 3.414997 5.370306 4.704617 2.486766 0.000000 11 H 2.158645 4.704608 5.370308 4.312283 2.484951 12 H 1.088426 2.802368 4.618877 4.994775 4.312282 13 H 2.888952 1.109968 3.482833 5.329178 5.899092 14 H 4.441276 3.482845 1.109977 2.869180 4.976547 15 S 3.969600 1.779508 1.779480 4.477594 5.993542 16 O 4.827877 2.639144 2.639141 5.254333 6.829265 17 O 4.828123 2.639230 2.639221 5.254451 6.829542 18 H 2.889080 1.109916 3.482880 5.329236 5.899243 19 H 4.441437 3.482978 1.109923 2.869030 4.976615 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.976471 2.869031 0.000000 14 H 5.899142 5.329164 4.037880 0.000000 15 S 5.993546 4.477598 2.428055 2.428008 0.000000 16 O 6.829253 5.254258 2.705013 2.704981 1.446449 17 O 6.829549 5.254505 3.417257 3.417220 1.446451 18 H 4.976626 2.869155 1.750299 4.400984 2.428060 19 H 5.899295 5.329352 4.401057 1.750209 2.428110 16 17 18 19 16 O 0.000000 17 O 2.490892 0.000000 18 H 3.417171 2.705180 0.000000 19 H 3.417199 2.705283 4.038156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698663 -0.709587 0.000057 2 6 0 0.698659 0.709591 0.000051 3 6 0 1.903631 1.408975 0.000050 4 6 0 3.112304 0.697904 -0.000023 5 6 0 3.112305 -0.697903 -0.000021 6 6 0 1.903634 -1.408973 0.000025 7 6 0 -0.647542 -1.349494 0.000102 8 6 0 -0.647553 1.349478 0.000008 9 1 0 1.908942 2.497389 0.000108 10 1 0 4.055847 1.242477 -0.000100 11 1 0 4.055849 -1.242474 -0.000061 12 1 0 1.908941 -2.497386 0.000019 13 1 0 -0.781157 -2.018973 -0.875098 14 1 0 -0.781231 2.018907 -0.875231 15 16 0 -1.807498 0.000006 0.000003 16 8 0 -2.542931 -0.000056 -1.245530 17 8 0 -2.543230 0.000036 1.245361 18 1 0 -0.781272 -2.018994 0.875202 19 1 0 -0.781269 2.019162 0.874978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275270 0.6758300 0.5999815 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 340.9530264237 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000079 0.000004 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) = -0.101645191454 A.U. after 11 cycles NFock= 10 Conv=0.26D-08 -V/T= 0.9971 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 -0.000004094 0.000001550 -0.000007257 2 6 0.000002038 0.000001658 -0.000003590 3 6 -0.000000295 -0.000012349 0.000001585 4 6 -0.000006472 0.000004784 0.000000084 5 6 0.000007995 0.000006888 -0.000000039 6 6 0.000000491 -0.000013715 0.000000828 7 6 -0.000009362 -0.000000677 0.000022818 8 6 0.000034017 -0.000001663 0.000018228 9 1 0.000000095 0.000000860 0.000001579 10 1 0.000001465 -0.000000356 -0.000002000 11 1 -0.000001594 -0.000000160 0.000000297 12 1 -0.000000432 0.000000784 -0.000000748 13 1 0.000009966 -0.000001843 -0.000008529 14 1 -0.000015877 0.000006423 -0.000003361 15 16 -0.000011021 -0.000007723 -0.000002462 16 8 0.000001797 -0.000000550 -0.000003886 17 8 0.000001814 0.000009355 0.000007521 18 1 0.000003201 0.000004355 -0.000009554 19 1 -0.000013731 0.000002381 -0.000011514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034017 RMS 0.000008384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013753 RMS 0.000003492 Search for a local minimum. Step number 54 out of a maximum of 114 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= -1.07D-07 DEPred=-4.61D-08 R= 2.31D+00 Trust test= 2.31D+00 RLast= 6.16D-03 DXMaxT set to 3.00D+00 ITU= 0 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 0 0 0 0 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 1 0 Eigenvalues --- 0.00111 0.00550 0.01591 0.01686 0.02020 Eigenvalues --- 0.02091 0.02116 0.02160 0.02234 0.02245 Eigenvalues --- 0.02704 0.03769 0.06748 0.07082 0.07300 Eigenvalues --- 0.07671 0.08455 0.09022 0.09326 0.10269 Eigenvalues --- 0.11059 0.11680 0.14599 0.15991 0.16001 Eigenvalues --- 0.16023 0.21499 0.22001 0.22617 0.22785 Eigenvalues --- 0.24475 0.25050 0.27128 0.33603 0.33660 Eigenvalues --- 0.33715 0.33816 0.34075 0.35540 0.36442 Eigenvalues --- 0.36813 0.38472 0.40345 0.42030 0.43326 Eigenvalues --- 0.45361 0.47183 0.47860 0.59289 0.66213 Eigenvalues --- 0.83243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-3.26757146D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38510 -0.43928 -0.07504 0.32635 -0.19715 Iteration 1 RMS(Cart)= 0.00006392 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00000 0.00001 0.00000 0.00001 2.68187 R2 2.63283 -0.00001 -0.00001 -0.00001 -0.00003 2.63280 R3 2.81674 0.00000 -0.00001 0.00000 -0.00001 2.81673 R4 2.63283 -0.00001 -0.00001 -0.00001 -0.00002 2.63280 R5 2.81673 -0.00001 -0.00002 0.00000 -0.00001 2.81672 R6 2.65001 0.00000 0.00002 0.00001 0.00003 2.65003 R7 2.05683 0.00000 -0.00001 0.00000 0.00000 2.05683 R8 2.63769 0.00000 -0.00003 0.00001 -0.00002 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65000 0.00001 0.00002 0.00002 0.00003 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05871 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09754 -0.00001 0.00000 -0.00003 -0.00003 2.09750 R14 3.36278 0.00000 -0.00005 0.00002 -0.00002 3.36276 R15 2.09744 0.00000 -0.00001 0.00003 0.00002 2.09745 R16 2.09755 -0.00001 -0.00009 0.00001 -0.00008 2.09747 R17 3.36273 0.00000 0.00004 0.00001 0.00005 3.36278 R18 2.09745 0.00000 0.00005 -0.00001 0.00003 2.09748 R19 2.73339 0.00000 0.00000 -0.00001 -0.00002 2.73338 R20 2.73340 -0.00001 -0.00001 -0.00001 -0.00001 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01452 0.00000 -0.00001 0.00001 0.00000 2.01452 A3 2.17197 0.00000 0.00001 -0.00001 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01451 0.00000 0.00001 0.00000 0.00001 2.01452 A6 2.17199 0.00000 -0.00001 0.00000 -0.00001 2.17197 A7 2.08392 0.00000 0.00000 0.00001 0.00000 2.08392 A8 2.10157 0.00000 0.00001 0.00000 0.00001 2.10158 A9 2.09769 0.00000 -0.00001 0.00000 -0.00002 2.09768 A10 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A11 2.08636 0.00000 -0.00001 -0.00001 -0.00002 2.08634 A12 2.09425 0.00000 0.00001 0.00001 0.00002 2.09427 A13 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A14 2.09425 0.00000 0.00001 0.00001 0.00002 2.09427 A15 2.08636 0.00000 -0.00001 -0.00001 -0.00002 2.08634 A16 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A17 2.10157 0.00000 0.00001 0.00000 0.00001 2.10158 A18 2.09770 0.00000 -0.00001 0.00000 -0.00002 2.09768 A19 1.94726 0.00000 0.00004 0.00001 0.00005 1.94731 A20 1.83708 0.00000 0.00001 -0.00001 0.00000 1.83708 A21 1.94744 -0.00001 -0.00005 -0.00003 -0.00008 1.94736 A22 1.95940 0.00000 -0.00002 0.00002 0.00000 1.95939 A23 1.81662 0.00000 0.00004 0.00002 0.00006 1.81668 A24 1.95945 0.00000 -0.00002 -0.00002 -0.00003 1.95942 A25 1.94733 0.00000 0.00003 -0.00001 0.00002 1.94735 A26 1.83710 0.00000 -0.00001 0.00000 -0.00002 1.83708 A27 1.94744 0.00000 -0.00003 -0.00004 -0.00007 1.94737 A28 1.95936 0.00000 0.00003 0.00002 0.00005 1.95940 A29 1.81647 0.00001 0.00009 0.00006 0.00015 1.81662 A30 1.95955 0.00000 -0.00011 -0.00003 -0.00013 1.95941 A31 1.72157 0.00000 0.00000 0.00000 0.00000 1.72157 A32 1.90862 0.00000 0.00002 0.00002 0.00004 1.90867 A33 1.90872 0.00000 -0.00003 -0.00001 -0.00004 1.90868 A34 1.90865 0.00000 0.00003 0.00000 0.00002 1.90867 A35 1.90873 0.00000 -0.00005 -0.00001 -0.00006 1.90868 A36 2.07461 0.00000 0.00003 0.00000 0.00002 2.07463 D1 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 D2 3.14153 0.00000 0.00001 0.00003 0.00004 3.14157 D3 3.14156 0.00000 -0.00002 0.00003 0.00001 3.14157 D4 -0.00006 0.00000 -0.00004 0.00007 0.00003 -0.00003 D5 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 D6 -3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14157 D7 3.14159 0.00000 0.00002 -0.00001 0.00001 -3.14159 D8 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00001 D9 2.12963 0.00000 0.00001 -0.00003 -0.00002 2.12961 D10 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D11 -2.12965 0.00000 0.00004 -0.00001 0.00004 -2.12961 D12 -1.01196 0.00000 -0.00004 0.00001 -0.00003 -1.01199 D13 -3.14152 0.00000 -0.00005 -0.00001 -0.00005 -3.14157 D14 1.01194 0.00000 0.00000 0.00003 0.00003 1.01197 D15 0.00006 0.00000 -0.00002 -0.00003 -0.00005 0.00001 D16 -3.14153 0.00000 -0.00005 0.00001 -0.00004 -3.14156 D17 -3.14150 0.00000 -0.00001 -0.00007 -0.00008 -3.14157 D18 0.00010 0.00000 -0.00004 -0.00002 -0.00006 0.00004 D19 -2.12955 0.00000 0.00001 -0.00006 -0.00006 -2.12961 D20 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 D21 2.12987 -0.00001 -0.00011 -0.00011 -0.00021 2.12966 D22 1.01201 0.00000 0.00000 -0.00003 -0.00003 1.01198 D23 3.14158 0.00000 0.00004 -0.00002 0.00002 -3.14159 D24 -1.01175 -0.00001 -0.00012 -0.00007 -0.00019 -1.01194 D25 -0.00006 0.00000 0.00003 0.00004 0.00007 0.00001 D26 3.14151 0.00000 0.00005 0.00004 0.00009 -3.14158 D27 3.14153 0.00000 0.00006 -0.00001 0.00005 3.14158 D28 -0.00008 0.00000 0.00008 0.00000 0.00008 -0.00001 D29 0.00002 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 D30 -3.14157 0.00000 -0.00009 0.00006 -0.00003 3.14158 D31 -3.14155 0.00000 -0.00006 -0.00002 -0.00007 3.14156 D32 0.00004 0.00000 -0.00012 0.00006 -0.00006 -0.00002 D33 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00002 D34 3.14159 0.00000 0.00003 0.00001 0.00005 -3.14155 D35 -3.14158 0.00000 0.00009 -0.00009 0.00000 -3.14158 D36 0.00000 0.00000 0.00009 -0.00006 0.00003 0.00003 D37 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00002 D38 1.99179 0.00000 0.00006 0.00002 0.00008 1.99187 D39 -1.99203 0.00001 0.00009 0.00002 0.00011 -1.99192 D40 -2.12174 0.00000 -0.00002 0.00000 -0.00002 -2.12176 D41 -0.12989 0.00000 0.00002 0.00000 0.00002 -0.12987 D42 2.16948 0.00000 0.00004 0.00001 0.00005 2.16953 D43 2.12187 -0.00001 -0.00004 -0.00004 -0.00008 2.12179 D44 -2.16947 0.00000 -0.00001 -0.00003 -0.00004 -2.16951 D45 0.12990 0.00000 0.00002 -0.00002 0.00000 0.12990 D46 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00000 D47 -1.99180 0.00000 -0.00008 -0.00001 -0.00008 -1.99188 D48 1.99199 0.00000 -0.00009 0.00001 -0.00008 1.99190 D49 2.12179 0.00000 0.00000 0.00001 0.00001 2.12180 D50 0.12996 -0.00001 -0.00003 -0.00001 -0.00004 0.12991 D51 -2.16944 0.00000 -0.00005 0.00000 -0.00004 -2.16949 D52 -2.12197 0.00001 0.00007 0.00008 0.00015 -2.12182 D53 2.16938 0.00000 0.00003 0.00006 0.00009 2.16948 D54 -0.13002 0.00000 0.00002 0.00008 0.00009 -0.12992 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.027273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.423 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4456 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4111 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1891 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5397 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9917 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5397 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3998 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.411 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1892 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5698 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2568 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.58 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2651 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0845 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2683 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.574 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.258 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5803 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2629 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0759 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2737 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6386 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3561 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3613 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3623 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8663 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9966 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9981 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0002 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0008 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0189 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0043 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.02 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9812 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9958 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9798 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0036 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9962 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -179.9946 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0056 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0142 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0008 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0326 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.984 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -180.0009 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9691 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0034 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -180.0046 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9964 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0048 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0011 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0025 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0006 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0004 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -179.9991 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0033 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1211 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1348 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5665 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4421 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.302 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5742 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3014 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4427 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0016 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1218 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1323 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5694 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4461 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2999 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5801 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2965 -DE/DX = 0.0 ! ! D54 D(19,8,15,17) -7.4494 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087351 0.948151 -0.483825 2 6 0 0.325207 0.942105 -0.620617 3 6 0 1.021077 2.142809 -0.743786 4 6 0 0.313078 3.353219 -0.731099 5 6 0 -1.076216 3.359162 -0.596556 6 6 0 -1.783721 2.154811 -0.472133 7 6 0 -1.723996 -0.393890 -0.359898 8 6 0 0.962393 -0.405387 -0.619964 9 1 0 2.104406 2.143478 -0.849004 10 1 0 0.854921 4.293436 -0.827173 11 1 0 -1.618440 4.304015 -0.587683 12 1 0 -2.867057 2.164746 -0.367459 13 1 0 -2.305879 -0.484187 0.580999 14 1 0 1.713175 -0.501445 0.191915 15 16 0 -0.380541 -1.558344 -0.436209 16 8 0 -0.260273 -2.235602 0.836219 17 8 0 -0.500517 -2.350668 -1.640388 18 1 0 -2.474779 -0.564947 -1.159259 19 1 0 1.544558 -0.582125 -1.548283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437264 1.393233 0.000000 4 C 2.794047 2.413674 1.402324 0.000000 5 C 2.413671 2.794053 2.428956 1.395806 0.000000 6 C 1.393233 2.437269 2.817948 2.428953 1.402321 7 C 1.490553 2.460100 3.757345 4.281155 3.815891 8 C 2.460091 1.490550 2.551878 3.815898 4.281157 9 H 3.427750 2.158936 1.088427 2.164770 3.414377 10 H 3.883457 3.399218 2.158646 1.089418 2.157624 11 H 3.399216 3.883463 3.415000 2.157624 1.089418 12 H 2.158935 3.427753 3.906365 3.414375 2.164769 13 H 2.161077 3.225028 4.441261 4.827652 4.203574 14 H 3.225042 2.161134 2.889051 4.203648 4.827698 15 S 2.604681 2.604675 3.969594 4.969056 4.969058 16 O 3.544411 3.544429 4.827914 5.832678 5.832665 17 O 3.544604 3.544588 4.828093 5.832930 5.832939 18 H 2.161165 3.225099 4.441348 4.827783 4.203718 19 H 3.225176 2.161171 2.889034 4.203721 4.827835 6 7 8 9 10 6 C 0.000000 7 C 2.551870 0.000000 8 C 3.757341 2.698972 0.000000 9 H 3.906365 4.618887 2.802385 0.000000 10 H 3.414997 5.370306 4.704617 2.486766 0.000000 11 H 2.158645 4.704608 5.370308 4.312283 2.484951 12 H 1.088426 2.802368 4.618877 4.994775 4.312282 13 H 2.888952 1.109968 3.482833 5.329178 5.899092 14 H 4.441276 3.482845 1.109977 2.869180 4.976547 15 S 3.969600 1.779508 1.779480 4.477594 5.993542 16 O 4.827877 2.639144 2.639141 5.254333 6.829265 17 O 4.828123 2.639230 2.639221 5.254451 6.829542 18 H 2.889080 1.109916 3.482880 5.329236 5.899243 19 H 4.441437 3.482978 1.109923 2.869030 4.976615 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.976471 2.869031 0.000000 14 H 5.899142 5.329164 4.037880 0.000000 15 S 5.993546 4.477598 2.428055 2.428008 0.000000 16 O 6.829253 5.254258 2.705013 2.704981 1.446449 17 O 6.829549 5.254505 3.417257 3.417220 1.446451 18 H 4.976626 2.869155 1.750299 4.400984 2.428060 19 H 5.899295 5.329352 4.401057 1.750209 2.428110 16 17 18 19 16 O 0.000000 17 O 2.490892 0.000000 18 H 3.417171 2.705180 0.000000 19 H 3.417199 2.705283 4.038156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698663 -0.709587 0.000057 2 6 0 0.698659 0.709591 0.000051 3 6 0 1.903631 1.408975 0.000050 4 6 0 3.112304 0.697904 -0.000023 5 6 0 3.112305 -0.697903 -0.000021 6 6 0 1.903634 -1.408973 0.000025 7 6 0 -0.647542 -1.349494 0.000102 8 6 0 -0.647553 1.349478 0.000008 9 1 0 1.908942 2.497389 0.000108 10 1 0 4.055847 1.242477 -0.000100 11 1 0 4.055849 -1.242474 -0.000061 12 1 0 1.908941 -2.497386 0.000019 13 1 0 -0.781157 -2.018973 -0.875098 14 1 0 -0.781231 2.018907 -0.875231 15 16 0 -1.807498 0.000006 0.000003 16 8 0 -2.542931 -0.000056 -1.245530 17 8 0 -2.543230 0.000036 1.245361 18 1 0 -0.781272 -2.018994 0.875202 19 1 0 -0.781269 2.019162 0.874978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275270 0.6758300 0.5999815 ********************************************************************** 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 -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99816 1 1 C 1S 0.19732 0.37295 -0.00007 -0.23069 -0.28944 2 1PX -0.06148 0.09871 0.00008 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00001 -0.04606 0.20381 4 1PZ 0.00000 0.00000 0.01281 -0.00001 0.00000 5 2 C 1S 0.19732 0.37295 -0.00007 -0.23070 0.28942 6 1PX -0.06148 0.09871 0.00008 0.17684 0.02741 7 1PY -0.04082 -0.06813 0.00001 0.04605 0.20381 8 1PZ 0.00000 0.00000 0.01281 0.00000 0.00000 9 3 C 1S 0.06679 0.33436 0.00007 0.13764 0.38407 10 1PX -0.03216 -0.01605 0.00005 0.14982 -0.05673 11 1PY -0.02940 -0.13000 -0.00003 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31605 0.00015 0.35825 0.15499 14 1PX -0.02234 -0.11103 -0.00002 -0.02775 -0.07836 15 1PY -0.00805 -0.06032 -0.00003 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31605 0.00015 0.35825 -0.15497 18 1PX -0.02234 -0.11103 -0.00002 -0.02775 0.07836 19 1PY 0.00805 0.06032 0.00003 0.07517 0.11342 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00007 0.13765 -0.38406 22 1PX -0.03216 -0.01605 0.00006 0.14982 0.05675 23 1PY 0.02940 0.13000 0.00003 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08740 -0.00011 -0.28033 -0.30510 26 1PX -0.03784 0.09860 -0.00003 -0.07437 -0.07720 27 1PY 0.10563 0.02277 -0.00003 -0.06471 0.02097 28 1PZ -0.00001 0.00000 0.05006 -0.00002 0.00001 29 8 C 1S 0.24860 0.08740 -0.00011 -0.28036 0.30509 30 1PX -0.03785 0.09860 -0.00003 -0.07438 0.07719 31 1PY -0.10563 -0.02277 0.00003 0.06470 0.02098 32 1PZ -0.00001 0.00000 0.05006 -0.00002 0.00000 33 9 H 1S 0.01993 0.09570 0.00002 0.03825 0.17244 34 10 H 1S 0.00704 0.08881 0.00005 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00005 0.13348 -0.06550 36 12 H 1S 0.01993 0.09571 0.00002 0.03826 -0.17244 37 13 H 1S 0.08549 0.02940 -0.02110 -0.09917 -0.13855 38 14 H 1S 0.08550 0.02939 -0.02110 -0.09918 0.13854 39 15 S 1S 0.62022 -0.17518 0.00003 0.05211 0.00000 40 1PX -0.05320 0.13033 -0.00016 -0.25447 0.00000 41 1PY 0.00000 0.00000 0.00002 -0.00001 0.12056 42 1PZ -0.00002 0.00000 0.45512 -0.00021 0.00000 43 1D 0 0.04020 -0.02980 0.00000 0.04991 0.00000 44 1D+1 -0.00001 0.00001 -0.09997 0.00004 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00002 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32659 -0.17535 -0.58709 0.25021 0.00000 49 1PX 0.12036 -0.03554 -0.13606 0.01083 0.00000 50 1PY 0.00001 0.00000 -0.00001 0.00000 0.02789 51 1PZ 0.20522 -0.09351 -0.15667 0.09971 0.00000 52 17 O 1S 0.32657 -0.17538 0.58731 0.24973 0.00000 53 1PX 0.12039 -0.03557 0.13611 0.01075 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ -0.20518 0.09352 -0.15673 -0.09958 0.00000 56 18 H 1S 0.08549 0.02939 0.02102 -0.09919 -0.13855 57 19 H 1S 0.08549 0.02939 0.02102 -0.09920 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.05267 -0.22494 0.20012 -0.24561 -0.06337 2 1PX 0.17185 -0.19153 -0.07531 -0.09794 0.11081 3 1PY 0.03517 -0.05680 0.31935 0.15747 0.09851 4 1PZ -0.00001 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51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.23312 32 1PZ 0.00000 1.25919 33 9 H 1S 0.00000 0.00000 0.84248 34 10 H 1S 0.00000 0.00000 0.00000 0.84886 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84885 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.77287 38 14 H 1S 0.00000 0.00000 0.77286 39 15 S 1S 0.00000 0.00000 0.00000 1.21565 40 1PX 0.00000 0.00000 0.00000 0.00000 0.65771 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67441 42 1PZ 0.00000 0.63877 43 1D 0 0.00000 0.00000 0.12833 44 1D+1 0.00000 0.00000 0.00000 0.09426 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05866 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.01415 47 1D-2 0.00000 0.07360 48 16 O 1S 0.00000 0.00000 1.87846 49 1PX 0.00000 0.00000 0.00000 1.72647 50 1PY 0.00000 0.00000 0.00000 0.00000 1.83953 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47976 52 17 O 1S 0.00000 1.87846 53 1PX 0.00000 0.00000 1.72636 54 1PY 0.00000 0.00000 0.00000 1.83952 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.47985 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77288 57 19 H 1S 0.00000 0.77287 Gross orbital populations: 1 1 1 C 1S 1.08286 2 1PX 0.92098 3 1PY 0.94869 4 1PZ 1.00443 5 2 C 1S 1.08286 6 1PX 0.92097 7 1PY 0.94869 8 1PZ 1.00443 9 3 C 1S 1.10634 10 1PX 0.97272 11 1PY 1.07362 12 1PZ 1.01697 13 4 C 1S 1.10574 14 1PX 1.03959 15 1PY 0.99563 16 1PZ 0.99624 17 5 C 1S 1.10574 18 1PX 1.03960 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10634 22 1PX 0.97272 23 1PY 1.07362 24 1PZ 1.01697 25 7 C 1S 1.14666 26 1PX 1.15816 27 1PY 1.23313 28 1PZ 1.25917 29 8 C 1S 1.14666 30 1PX 1.15817 31 1PY 1.23312 32 1PZ 1.25919 33 9 H 1S 0.84248 34 10 H 1S 0.84886 35 11 H 1S 0.84885 36 12 H 1S 0.84247 37 13 H 1S 0.77287 38 14 H 1S 0.77286 39 15 S 1S 1.21565 40 1PX 0.65771 41 1PY 0.67441 42 1PZ 0.63877 43 1D 0 0.12833 44 1D+1 0.09426 45 1D-1 0.05866 46 1D+2 0.01415 47 1D-2 0.07360 48 16 O 1S 1.87846 49 1PX 1.72647 50 1PY 1.83953 51 1PZ 1.47976 52 17 O 1S 1.87846 53 1PX 1.72636 54 1PY 1.83952 55 1PZ 1.47985 56 18 H 1S 0.77288 57 19 H 1S 0.77287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.956968 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956959 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169651 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137211 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137212 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169648 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 4.797123 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.797141 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842476 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.772865 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772861 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555553 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924209 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924185 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772879 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772872 Mulliken charges: 1 1 C 0.043032 2 C 0.043041 3 C -0.169651 4 C -0.137211 5 C -0.137212 6 C -0.169648 7 C -0.797123 8 C -0.797141 9 H 0.157524 10 H 0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227135 14 H 0.227139 15 S 2.444447 16 O -0.924209 17 O -0.924185 18 H 0.227121 19 H 0.227128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043032 2 C 0.043041 3 C -0.012127 4 C 0.013933 5 C 0.013933 6 C -0.012123 7 C -0.342868 8 C -0.342875 15 S 2.444447 16 O -0.924209 17 O -0.924185 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5824 Y= 0.0004 Z= 0.0002 Tot= 5.5824 N-N= 3.409530264237D+02 E-N=-6.097482222624D+02 KE=-3.445628460468D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177924 -1.007990 2 O -1.119348 -1.081503 3 O -1.044686 -0.846536 4 O -1.031757 -0.985979 5 O -0.998158 -1.003172 6 O -0.914638 -0.917607 7 O -0.892809 -0.861526 8 O -0.793112 -0.778429 9 O -0.760582 -0.732013 10 O -0.722769 -0.650954 11 O -0.645353 -0.624186 12 O -0.598437 -0.585359 13 O -0.595729 -0.562570 14 O -0.595344 -0.506915 15 O -0.555593 -0.499046 16 O -0.548540 -0.543553 17 O -0.539020 -0.473651 18 O -0.534136 -0.487115 19 O -0.523542 -0.436744 20 O -0.522518 -0.393918 21 O -0.480347 -0.458386 22 O -0.476083 -0.442095 23 O -0.459286 -0.434137 24 O -0.433019 -0.302704 25 O -0.428153 -0.264088 26 O -0.421120 -0.258110 27 O -0.406536 -0.303772 28 O -0.372864 -0.395687 29 O -0.361016 -0.390395 30 V -0.007552 -0.287262 31 V -0.007473 -0.285219 32 V 0.024097 -0.191583 33 V 0.076915 -0.243509 34 V 0.096677 -0.192244 35 V 0.107089 -0.157894 36 V 0.122460 -0.172054 37 V 0.133573 -0.123987 38 V 0.138753 -0.114761 39 V 0.145593 -0.223728 40 V 0.159392 -0.193465 41 V 0.162820 -0.175654 42 V 0.164759 -0.183459 43 V 0.169609 -0.270392 44 V 0.172264 -0.200691 45 V 0.177252 -0.212068 46 V 0.187928 -0.248185 47 V 0.197847 -0.259578 48 V 0.204111 -0.266045 49 V 0.206692 -0.257917 50 V 0.209459 -0.234426 51 V 0.211513 -0.228982 52 V 0.214946 -0.200659 53 V 0.322224 -0.117597 54 V 0.327313 -0.116750 55 V 0.329608 -0.111705 56 V 0.345357 -0.076464 57 V 0.362050 -0.039394 Total kinetic energy from orbitals=-3.445628460468D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-1.0873506508,0.9481506759,-0.483 8254466|C,0.3252069603,0.9421048759,-0.6206172618|C,1.0210767994,2.142 8094933,-0.7437863692|C,0.3130781784,3.3532186999,-0.7310988046|C,-1.0 762160838,3.359161973,-0.5965556382|C,-1.783721,2.1548109,-0.472133471 1|C,-1.7239960746,-0.3938901484,-0.3598980912|C,0.9623929189,-0.405386 8801,-0.6199643122|H,2.1044056038,2.1434779725,-0.8490039642|H,0.85492 1224,4.2934357289,-0.8271729548|H,-1.6184396979,4.3040150141,-0.587682 6592|H,-2.8670566534,2.16474626,-0.367459222|H,-2.3058791845,-0.484186 8504,0.5809990673|H,1.7131745617,-0.5014449179,0.1919153435|S,-0.38054 10436,-1.5583440895,-0.4362091238|O,-0.2602730084,-2.2356015953,0.8362 187167|O,-0.50051703,-2.3506678924,-1.6403884475|H,-2.4747792382,-0.56 49468394,-1.1592592233|H,1.5445579389,-0.5821254701,-1.548283258||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=2.551e-009|RMSF=8.38 4e-006|Dipole=-0.0003108,2.1939359,-0.1017161|PG=C01 [X(C8H8O2S1)]||@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 52 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 22:48:38 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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0873506508,0.9481506759,-0.4838254466 C,0,0.3252069603,0.9421048759,-0.6206172618 C,0,1.0210767994,2.1428094933,-0.7437863692 C,0,0.3130781784,3.3532186999,-0.7310988046 C,0,-1.0762160838,3.359161973,-0.5965556382 C,0,-1.783721,2.1548109,-0.4721334711 C,0,-1.7239960746,-0.3938901484,-0.3598980912 C,0,0.9623929189,-0.4053868801,-0.6199643122 H,0,2.1044056038,2.1434779725,-0.8490039642 H,0,0.854921224,4.2934357289,-0.8271729548 H,0,-1.6184396979,4.3040150141,-0.5876826592 H,0,-2.8670566534,2.16474626,-0.367459222 H,0,-2.3058791845,-0.4841868504,0.5809990673 H,0,1.7131745617,-0.5014449179,0.1919153435 S,0,-0.3805410436,-1.5583440895,-0.4362091238 O,0,-0.2602730084,-2.2356015953,0.8362187167 O,0,-0.50051703,-2.3506678924,-1.6403884475 H,0,-2.4747792382,-0.5649468394,-1.1592592233 H,0,1.5445579389,-0.5821254701,-1.548283258 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3932 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4023 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3958 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0894 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.11 calculate D2E/DX2 analytically ! ! R14 R(7,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1318 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.4235 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 124.4447 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.1313 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 115.423 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 124.4456 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3999 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4111 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 120.1891 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4687 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 119.5397 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 119.9917 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4686 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 119.9917 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 119.5397 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.3998 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 120.411 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 120.1892 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 111.5698 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 105.2568 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 111.58 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 112.2651 calculate D2E/DX2 analytically ! ! A23 A(13,7,18) 104.0845 calculate D2E/DX2 analytically ! ! A24 A(15,7,18) 112.2683 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 111.574 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 105.258 calculate D2E/DX2 analytically ! ! A27 A(2,8,19) 111.5803 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 112.2629 calculate D2E/DX2 analytically ! ! A29 A(14,8,19) 104.0759 calculate D2E/DX2 analytically ! ! A30 A(15,8,19) 112.2737 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 98.6386 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.3561 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.3613 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.3574 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.3623 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.8663 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0017 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9966 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9981 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0035 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9994 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0008 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 122.0189 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) 0.0043 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -122.02 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -57.9812 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) -179.9958 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 57.9798 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0036 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9962 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9946 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0056 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -122.0142 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0008 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 122.0326 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 57.984 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) 179.9991 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -57.9691 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0034 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9954 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.9964 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0048 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0013 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.9989 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.9975 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0022 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0006 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.9996 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9991 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) -0.0033 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) 114.1211 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) -114.1348 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.5665 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) -7.4421 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 124.302 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,8) 121.5742 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,16) -124.3014 calculate D2E/DX2 analytically ! ! D45 D(18,7,15,17) 7.4427 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) 0.0016 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) -114.1218 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) 114.1323 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.5694 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) 7.4461 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -124.2999 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,7) -121.5801 calculate D2E/DX2 analytically ! ! D53 D(19,8,15,16) 124.2965 calculate D2E/DX2 analytically ! ! D54 D(19,8,15,17) -7.4494 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 -1.087351 0.948151 -0.483825 2 6 0 0.325207 0.942105 -0.620617 3 6 0 1.021077 2.142809 -0.743786 4 6 0 0.313078 3.353219 -0.731099 5 6 0 -1.076216 3.359162 -0.596556 6 6 0 -1.783721 2.154811 -0.472133 7 6 0 -1.723996 -0.393890 -0.359898 8 6 0 0.962393 -0.405387 -0.619964 9 1 0 2.104406 2.143478 -0.849004 10 1 0 0.854921 4.293436 -0.827173 11 1 0 -1.618440 4.304015 -0.587683 12 1 0 -2.867057 2.164746 -0.367459 13 1 0 -2.305879 -0.484187 0.580999 14 1 0 1.713175 -0.501445 0.191915 15 16 0 -0.380541 -1.558344 -0.436209 16 8 0 -0.260273 -2.235602 0.836219 17 8 0 -0.500517 -2.350668 -1.640388 18 1 0 -2.474779 -0.564947 -1.159259 19 1 0 1.544558 -0.582125 -1.548283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419178 0.000000 3 C 2.437264 1.393233 0.000000 4 C 2.794047 2.413674 1.402324 0.000000 5 C 2.413671 2.794053 2.428956 1.395806 0.000000 6 C 1.393233 2.437269 2.817948 2.428953 1.402321 7 C 1.490553 2.460100 3.757345 4.281155 3.815891 8 C 2.460091 1.490550 2.551878 3.815898 4.281157 9 H 3.427750 2.158936 1.088427 2.164770 3.414377 10 H 3.883457 3.399218 2.158646 1.089418 2.157624 11 H 3.399216 3.883463 3.415000 2.157624 1.089418 12 H 2.158935 3.427753 3.906365 3.414375 2.164769 13 H 2.161077 3.225028 4.441261 4.827652 4.203574 14 H 3.225042 2.161134 2.889051 4.203648 4.827698 15 S 2.604681 2.604675 3.969594 4.969056 4.969058 16 O 3.544411 3.544429 4.827914 5.832678 5.832665 17 O 3.544604 3.544588 4.828093 5.832930 5.832939 18 H 2.161165 3.225099 4.441348 4.827783 4.203718 19 H 3.225176 2.161171 2.889034 4.203721 4.827835 6 7 8 9 10 6 C 0.000000 7 C 2.551870 0.000000 8 C 3.757341 2.698972 0.000000 9 H 3.906365 4.618887 2.802385 0.000000 10 H 3.414997 5.370306 4.704617 2.486766 0.000000 11 H 2.158645 4.704608 5.370308 4.312283 2.484951 12 H 1.088426 2.802368 4.618877 4.994775 4.312282 13 H 2.888952 1.109968 3.482833 5.329178 5.899092 14 H 4.441276 3.482845 1.109977 2.869180 4.976547 15 S 3.969600 1.779508 1.779480 4.477594 5.993542 16 O 4.827877 2.639144 2.639141 5.254333 6.829265 17 O 4.828123 2.639230 2.639221 5.254451 6.829542 18 H 2.889080 1.109916 3.482880 5.329236 5.899243 19 H 4.441437 3.482978 1.109923 2.869030 4.976615 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 4.976471 2.869031 0.000000 14 H 5.899142 5.329164 4.037880 0.000000 15 S 5.993546 4.477598 2.428055 2.428008 0.000000 16 O 6.829253 5.254258 2.705013 2.704981 1.446449 17 O 6.829549 5.254505 3.417257 3.417220 1.446451 18 H 4.976626 2.869155 1.750299 4.400984 2.428060 19 H 5.899295 5.329352 4.401057 1.750209 2.428110 16 17 18 19 16 O 0.000000 17 O 2.490892 0.000000 18 H 3.417171 2.705180 0.000000 19 H 3.417199 2.705283 4.038156 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698663 -0.709587 0.000057 2 6 0 0.698659 0.709591 0.000051 3 6 0 1.903631 1.408975 0.000050 4 6 0 3.112304 0.697904 -0.000023 5 6 0 3.112305 -0.697903 -0.000021 6 6 0 1.903634 -1.408973 0.000025 7 6 0 -0.647542 -1.349494 0.000102 8 6 0 -0.647553 1.349478 0.000008 9 1 0 1.908942 2.497389 0.000108 10 1 0 4.055847 1.242477 -0.000100 11 1 0 4.055849 -1.242474 -0.000061 12 1 0 1.908941 -2.497386 0.000019 13 1 0 -0.781157 -2.018973 -0.875098 14 1 0 -0.781231 2.018907 -0.875231 15 16 0 -1.807498 0.000006 0.000003 16 8 0 -2.542931 -0.000056 -1.245530 17 8 0 -2.543230 0.000036 1.245361 18 1 0 -0.781272 -2.018994 0.875202 19 1 0 -0.781269 2.019162 0.874978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275270 0.6758300 0.5999815 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.320280953026 -1.340925314767 0.000106910880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.320273267602 1.340933345508 0.000096290360 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.597341767689 2.662577197186 0.000094257710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.881403005208 1.318846798273 -0.000042996780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.881404614094 -1.318845185788 -0.000040127637 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.597347705148 -2.662572476151 0.000046478744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -1.223677808156 -2.550174438766 0.000191811213 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -1.223697593653 2.550144382255 0.000015215747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.607377400990 4.719380921932 0.000203338177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.664440010269 2.347940449325 -0.000189122928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.664443224657 -2.347936508032 -0.000114481109 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607376473461 -4.719375421322 0.000036268187 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.476173362419 -3.815306138053 -1.653695405465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -1.476312183523 3.815181706624 -1.653947479988 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.415676126968 0.000011421214 0.000005538940 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -4.805443955099 -0.000105241166 -2.353710649931 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -4.806007681559 0.000068839691 2.353392083858 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.476390852771 -3.815345912661 1.653891283137 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.476385051669 3.815663528069 1.653468464114 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 340.9530264237 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\rwz15\Desktop\Zcomp\exercise 3\cheal pm6 opt+freq.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) = -0.101645191455 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=1.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17792 -1.11935 -1.04469 -1.03176 -0.99816 1 1 C 1S 0.19732 0.37295 -0.00007 -0.23069 -0.28944 2 1PX -0.06148 0.09871 0.00008 0.17684 -0.02740 3 1PY 0.04082 0.06813 -0.00001 -0.04606 0.20381 4 1PZ 0.00000 0.00000 0.01281 -0.00001 0.00000 5 2 C 1S 0.19732 0.37295 -0.00007 -0.23070 0.28942 6 1PX -0.06148 0.09871 0.00008 0.17684 0.02741 7 1PY -0.04082 -0.06813 0.00001 0.04605 0.20381 8 1PZ 0.00000 0.00000 0.01281 0.00000 0.00000 9 3 C 1S 0.06679 0.33436 0.00007 0.13764 0.38407 10 1PX -0.03216 -0.01605 0.00005 0.14982 -0.05673 11 1PY -0.02940 -0.13000 -0.00003 -0.04886 -0.00718 12 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 13 4 C 1S 0.03570 0.31605 0.00015 0.35825 0.15499 14 1PX -0.02234 -0.11103 -0.00002 -0.02775 -0.07836 15 1PY -0.00805 -0.06032 -0.00003 -0.07518 0.11341 16 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 17 5 C 1S 0.03570 0.31605 0.00015 0.35825 -0.15497 18 1PX -0.02234 -0.11103 -0.00002 -0.02775 0.07836 19 1PY 0.00805 0.06032 0.00003 0.07517 0.11342 20 1PZ 0.00000 0.00000 0.00056 0.00000 0.00000 21 6 C 1S 0.06679 0.33436 0.00007 0.13765 -0.38406 22 1PX -0.03216 -0.01605 0.00006 0.14982 0.05675 23 1PY 0.02940 0.13000 0.00003 0.04886 -0.00718 24 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 25 7 C 1S 0.24859 0.08740 -0.00011 -0.28033 -0.30510 26 1PX -0.03784 0.09860 -0.00003 -0.07437 -0.07720 27 1PY 0.10563 0.02277 -0.00003 -0.06471 0.02097 28 1PZ -0.00001 0.00000 0.05006 -0.00002 0.00001 29 8 C 1S 0.24860 0.08740 -0.00011 -0.28036 0.30509 30 1PX -0.03785 0.09860 -0.00003 -0.07438 0.07719 31 1PY -0.10563 -0.02277 0.00003 0.06470 0.02098 32 1PZ -0.00001 0.00000 0.05006 -0.00002 0.00000 33 9 H 1S 0.01993 0.09570 0.00002 0.03825 0.17244 34 10 H 1S 0.00704 0.08881 0.00005 0.13348 0.06551 35 11 H 1S 0.00704 0.08881 0.00005 0.13348 -0.06550 36 12 H 1S 0.01993 0.09571 0.00002 0.03826 -0.17244 37 13 H 1S 0.08549 0.02940 -0.02110 -0.09917 -0.13855 38 14 H 1S 0.08550 0.02939 -0.02110 -0.09918 0.13854 39 15 S 1S 0.62022 -0.17518 0.00003 0.05211 0.00000 40 1PX -0.05320 0.13033 -0.00016 -0.25447 0.00000 41 1PY 0.00000 0.00000 0.00002 -0.00001 0.12056 42 1PZ -0.00002 0.00000 0.45512 -0.00021 0.00000 43 1D 0 0.04020 -0.02980 0.00000 0.04991 0.00000 44 1D+1 -0.00001 0.00001 -0.09997 0.00004 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.01767 -0.00610 0.00002 0.01160 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.01982 48 16 O 1S 0.32659 -0.17535 -0.58709 0.25021 0.00000 49 1PX 0.12036 -0.03554 -0.13606 0.01083 0.00000 50 1PY 0.00001 0.00000 -0.00001 0.00000 0.02789 51 1PZ 0.20522 -0.09351 -0.15667 0.09971 0.00000 52 17 O 1S 0.32657 -0.17538 0.58731 0.24973 0.00000 53 1PX 0.12039 -0.03557 0.13611 0.01075 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.02788 55 1PZ -0.20518 0.09352 -0.15673 -0.09958 0.00000 56 18 H 1S 0.08549 0.02939 0.02102 -0.09919 -0.13855 57 19 H 1S 0.08549 0.02939 0.02102 -0.09920 0.13855 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.05267 -0.22494 0.20012 -0.24561 -0.06337 2 1PX 0.17185 -0.19153 -0.07531 -0.09794 0.11081 3 1PY 0.03517 -0.05680 0.31935 0.15747 0.09851 4 1PZ -0.00001 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.05261 -0.22497 0.20015 0.24558 -0.06337 6 1PX -0.17188 -0.19149 -0.07531 0.09793 0.11081 7 1PY 0.03518 0.05678 -0.31932 0.15751 -0.09851 8 1PZ -0.00001 0.00000 0.00000 0.00001 0.00000 9 3 C 1S -0.29562 -0.16070 -0.30736 0.07736 0.08782 10 1PX -0.13200 0.17531 -0.02060 -0.32333 0.06184 11 1PY 0.00997 0.02236 -0.18921 -0.00581 -0.02921 12 1PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 13 4 C 1S -0.24111 0.32273 0.09272 -0.28160 -0.06363 14 1PX 0.06920 0.14486 0.11907 -0.05310 -0.14104 15 1PY -0.16978 -0.12244 -0.19275 -0.18928 0.07428 16 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 17 5 C 1S 0.24119 0.32267 0.09276 0.28160 -0.06362 18 1PX -0.06917 0.14487 0.11908 0.05310 -0.14104 19 1PY -0.16976 0.12248 0.19273 -0.18931 -0.07428 20 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 21 6 C 1S 0.29559 -0.16076 -0.30736 -0.07733 0.08781 22 1PX 0.13204 0.17527 -0.02056 0.32334 0.06185 23 1PY 0.00996 -0.02236 0.18921 -0.00584 0.02921 24 1PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000 25 7 C 1S -0.38423 0.24474 -0.16189 0.17556 -0.14975 26 1PX 0.02043 -0.09927 0.06433 -0.21000 -0.18813 27 1PY 0.02815 0.01701 0.16500 -0.04847 0.22169 28 1PZ 0.00000 0.00000 -0.00001 0.00001 -0.00001 29 8 C 1S 0.38428 0.24466 -0.16189 -0.17553 -0.14975 30 1PX -0.02046 -0.09928 0.06436 0.21000 -0.18813 31 1PY 0.02816 -0.01702 -0.16502 -0.04846 -0.22172 32 1PZ -0.00001 0.00000 0.00000 0.00002 0.00000 33 9 H 1S -0.12762 -0.05762 -0.25066 0.02974 0.02040 34 10 H 1S -0.12167 0.18158 0.04466 -0.21186 -0.08173 35 11 H 1S 0.12171 0.18155 0.04469 0.21187 -0.08173 36 12 H 1S 0.12761 -0.05765 -0.25066 -0.02971 0.02040 37 13 H 1S -0.17968 0.10676 -0.13434 0.11078 -0.13512 38 14 H 1S 0.17971 0.10673 -0.13435 -0.11078 -0.13513 39 15 S 1S 0.00001 0.12757 -0.02472 0.00000 0.39205 40 1PX 0.00002 0.20992 -0.00847 0.00000 0.12893 41 1PY 0.20758 -0.00002 -0.00001 -0.21007 0.00001 42 1PZ -0.00001 0.00003 0.00000 0.00001 0.00002 43 1D 0 0.00000 -0.04122 0.00724 0.00000 -0.01806 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 -0.02025 0.01690 0.00000 -0.00974 47 1D-2 0.03248 0.00000 0.00000 -0.02235 0.00000 48 16 O 1S -0.00003 -0.22334 0.05094 0.00000 -0.38921 49 1PX 0.00000 0.03444 -0.00709 0.00000 0.13478 50 1PY 0.05630 -0.00001 0.00000 -0.08295 0.00001 51 1PZ -0.00001 -0.03049 -0.00385 0.00000 0.16290 52 17 O 1S -0.00002 -0.22331 0.05094 -0.00001 -0.38921 53 1PX 0.00000 0.03444 -0.00710 0.00000 0.13482 54 1PY 0.05630 0.00000 0.00000 -0.08294 0.00000 55 1PZ 0.00000 0.03049 0.00385 0.00000 -0.16288 56 18 H 1S -0.17969 0.10678 -0.13435 0.11080 -0.13513 57 19 H 1S 0.17971 0.10673 -0.13437 -0.11078 -0.13516 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59573 -0.59534 -0.55559 1 1 C 1S -0.06701 0.18960 0.00031 -0.09025 0.10920 2 1PX 0.20886 -0.16463 0.00043 -0.14149 0.15257 3 1PY -0.02673 -0.08513 -0.00052 0.17981 -0.01104 4 1PZ 0.00001 0.00000 0.27425 0.00084 -0.00011 5 2 C 1S -0.06702 -0.18956 0.00027 -0.09028 -0.10919 6 1PX 0.20889 0.16465 0.00041 -0.14147 -0.15259 7 1PY 0.02673 -0.08512 0.00051 -0.17982 -0.01110 8 1PZ 0.00000 0.00001 0.27423 0.00083 0.00008 9 3 C 1S -0.07110 0.18957 -0.00008 0.02936 -0.02306 10 1PX -0.06022 -0.00758 -0.00098 0.33086 0.04598 11 1PY -0.29968 0.21582 0.00023 -0.06103 0.37270 12 1PZ 0.00000 0.00002 0.14016 0.00041 0.00006 13 4 C 1S -0.02047 -0.19510 0.00000 -0.00062 -0.05040 14 1PX -0.23822 -0.16053 0.00099 -0.31852 0.12782 15 1PY -0.24113 -0.10136 -0.00044 0.15398 0.00232 16 1PZ 0.00001 0.00002 0.08118 0.00027 0.00001 17 5 C 1S -0.02045 0.19510 0.00001 -0.00059 0.05040 18 1PX -0.23820 0.16062 0.00099 -0.31849 -0.12783 19 1PY 0.24111 -0.10136 0.00044 -0.15400 0.00226 20 1PZ 0.00001 0.00000 0.08119 0.00027 -0.00002 21 6 C 1S -0.07112 -0.18958 -0.00009 0.02933 0.02305 22 1PX -0.06021 0.00752 -0.00099 0.33086 -0.04593 23 1PY 0.29969 0.21578 -0.00018 0.06107 0.37270 24 1PZ 0.00001 0.00000 0.14017 0.00042 -0.00006 25 7 C 1S 0.09139 0.03115 -0.00018 0.05940 -0.02786 26 1PX -0.15539 0.31265 0.00023 -0.07521 -0.16513 27 1PY -0.23934 0.08010 -0.00034 0.12270 0.22402 28 1PZ 0.00004 -0.00005 0.45641 0.00141 -0.00041 29 8 C 1S 0.09136 -0.03118 -0.00017 0.05940 0.02785 30 1PX -0.15541 -0.31265 0.00020 -0.07526 0.16514 31 1PY 0.23938 0.08011 0.00041 -0.12271 0.22404 32 1PZ 0.00000 -0.00002 0.45633 0.00136 0.00037 33 9 H 1S -0.22663 0.24506 0.00012 -0.02680 0.25635 34 10 H 1S -0.22355 -0.22917 0.00043 -0.13615 0.05309 35 11 H 1S -0.22352 0.22922 0.00044 -0.13611 -0.05308 36 12 H 1S -0.22664 -0.24504 0.00007 -0.02684 -0.25636 37 13 H 1S 0.14223 -0.04333 -0.22778 -0.01300 -0.08949 38 14 H 1S 0.14225 0.04336 -0.22772 -0.01297 0.08950 39 15 S 1S 0.00401 0.00001 0.00030 -0.09695 0.00000 40 1PX -0.05860 -0.00002 -0.00069 0.22273 -0.00002 41 1PY -0.00001 0.22145 0.00001 0.00003 -0.34351 42 1PZ 0.00000 -0.00002 0.16707 0.00052 0.00000 43 1D 0 -0.00334 0.00000 0.00006 -0.01832 0.00000 44 1D+1 0.00000 0.00000 0.02437 0.00007 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00004 46 1D+2 -0.02079 0.00000 0.00006 -0.01944 0.00000 47 1D-2 0.00000 -0.00580 0.00000 0.00000 -0.00294 48 16 O 1S -0.04989 -0.00003 0.18723 0.21736 -0.00003 49 1PX -0.00499 0.00001 -0.17029 -0.00507 0.00001 50 1PY 0.00000 0.16432 0.00000 0.00001 -0.28707 51 1PZ 0.03617 0.00002 -0.08835 -0.28240 0.00005 52 17 O 1S -0.04991 0.00000 -0.18853 0.21624 0.00000 53 1PX -0.00497 -0.00001 0.17033 -0.00413 -0.00001 54 1PY 0.00000 0.16433 0.00000 0.00002 -0.28694 55 1PZ -0.03617 -0.00002 -0.09002 0.28187 -0.00001 56 18 H 1S 0.14229 -0.04340 0.22782 -0.01159 -0.08992 57 19 H 1S 0.14229 0.04336 0.22778 -0.01163 0.08993 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52252 1 1 C 1S -0.00008 -0.06413 0.05007 -0.00463 -0.00001 2 1PX -0.00026 -0.02973 -0.20995 -0.29197 -0.00003 3 1PY -0.00005 -0.31989 -0.02308 -0.10466 -0.00001 4 1PZ -0.12906 0.00005 0.00008 0.00001 0.19566 5 2 C 1S 0.00005 -0.06409 -0.05015 -0.00464 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0.151145 11 H 0.151145 12 H 0.157525 13 H 0.227135 14 H 0.227139 15 S 2.444447 16 O -0.924209 17 O -0.924185 18 H 0.227121 19 H 0.227128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043032 2 C 0.043041 3 C -0.012127 4 C 0.013933 5 C 0.013933 6 C -0.012123 7 C -0.342868 8 C -0.342875 15 S 2.444447 16 O -0.924209 17 O -0.924185 APT charges: 1 1 C 0.135119 2 C 0.135137 3 C -0.190054 4 C -0.187371 5 C -0.187369 6 C -0.190052 7 C -1.152596 8 C -1.152648 9 H 0.187806 10 H 0.190318 11 H 0.190318 12 H 0.187809 13 H 0.271844 14 H 0.271852 15 S 3.461516 16 O -1.257616 17 O -1.257630 18 H 0.271843 19 H 0.271857 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135119 2 C 0.135137 3 C -0.002247 4 C 0.002946 5 C 0.002949 6 C -0.002244 7 C -0.608909 8 C -0.608938 15 S 3.461516 16 O -1.257616 17 O -1.257630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5824 Y= 0.0004 Z= 0.0002 Tot= 5.5824 N-N= 3.409530264237D+02 E-N=-6.097482222684D+02 KE=-3.445628460379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177924 -1.007990 2 O -1.119348 -1.081503 3 O -1.044686 -0.846536 4 O -1.031757 -0.985979 5 O -0.998158 -1.003172 6 O -0.914638 -0.917607 7 O -0.892809 -0.861526 8 O -0.793112 -0.778429 9 O -0.760582 -0.732013 10 O -0.722769 -0.650954 11 O -0.645353 -0.624186 12 O -0.598437 -0.585359 13 O -0.595729 -0.562570 14 O -0.595344 -0.506915 15 O -0.555593 -0.499046 16 O -0.548540 -0.543553 17 O -0.539020 -0.473651 18 O -0.534136 -0.487115 19 O -0.523542 -0.436744 20 O -0.522518 -0.393918 21 O -0.480347 -0.458386 22 O -0.476083 -0.442095 23 O -0.459286 -0.434137 24 O -0.433019 -0.302704 25 O -0.428153 -0.264088 26 O -0.421120 -0.258110 27 O -0.406536 -0.303772 28 O -0.372864 -0.395687 29 O -0.361016 -0.390395 30 V -0.007552 -0.287262 31 V -0.007473 -0.285219 32 V 0.024097 -0.191583 33 V 0.076915 -0.243509 34 V 0.096677 -0.192244 35 V 0.107089 -0.157894 36 V 0.122460 -0.172054 37 V 0.133573 -0.123987 38 V 0.138753 -0.114761 39 V 0.145593 -0.223728 40 V 0.159392 -0.193465 41 V 0.162820 -0.175654 42 V 0.164759 -0.183459 43 V 0.169609 -0.270392 44 V 0.172264 -0.200691 45 V 0.177252 -0.212068 46 V 0.187928 -0.248185 47 V 0.197847 -0.259578 48 V 0.204111 -0.266045 49 V 0.206692 -0.257917 50 V 0.209459 -0.234426 51 V 0.211513 -0.228982 52 V 0.214946 -0.200659 53 V 0.322224 -0.117597 54 V 0.327313 -0.116750 55 V 0.329608 -0.111705 56 V 0.345357 -0.076464 57 V 0.362050 -0.039394 Total kinetic energy from orbitals=-3.445628460379D+01 Exact polarizability: 112.849 -0.001 89.454 -0.003 0.001 42.431 Approx polarizability: 83.515 0.000 79.042 -0.003 0.001 32.955 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 --- -1.9698 -0.7944 -0.1177 -0.0094 0.5639 1.4164 Low frequencies --- 51.6134 127.8640 230.4152 Diagonal vibrational polarizability: 47.8209334 41.0211933 108.6764363 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 -- 51.6134 127.8640 230.4152 Red. masses -- 5.0467 3.8458 3.5026 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7753 0.0000 12.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 2 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 3 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 4 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 5 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 6 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 7 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 8 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 11 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 14 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 15 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 16 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 17 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 18 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.4148 298.7426 299.2860 Red. masses -- 3.2578 10.8266 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1215 20.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.17 0.01 0.00 -0.03 0.25 0.00 2 6 0.00 0.00 -0.03 0.17 -0.01 0.00 0.03 0.25 0.00 3 6 0.00 0.00 0.02 0.21 -0.03 0.00 0.16 0.04 0.00 4 6 0.00 0.00 0.04 0.24 0.00 0.00 0.07 -0.16 0.00 5 6 0.00 0.00 -0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 6 6 0.00 0.00 -0.02 0.21 0.03 0.00 -0.16 0.04 0.00 7 6 0.00 0.00 0.18 0.08 0.12 0.00 0.05 0.16 0.00 8 6 0.00 0.00 -0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 9 1 0.00 0.00 0.03 0.21 -0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 0.09 0.22 0.02 0.00 0.14 -0.28 0.00 11 1 0.00 0.00 -0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 12 1 0.00 0.00 -0.03 0.21 0.03 0.00 -0.37 0.04 0.00 13 1 -0.03 -0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 14 1 0.03 -0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 15 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 17 8 0.00 -0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 18 1 0.03 0.24 0.38 0.10 0.11 0.00 0.10 0.13 0.00 19 1 -0.03 0.24 -0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.9496 404.0061 450.0275 Red. masses -- 2.6820 2.5576 6.7349 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.9668 14.2655 151.1727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 -0.18 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 0.05 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 0.05 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 7 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 0.13 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 0.13 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 0.15 0.00 11 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 0.15 0.00 12 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 14 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 15 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.27 0.00 16 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 17 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 18 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 10 11 12 A A A Frequencies -- 454.9616 495.8766 535.1894 Red. masses -- 2.3522 12.6012 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6210 0.4662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 2 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 3 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 4 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 5 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 6 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 7 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 8 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 11 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 14 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 15 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 17 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 18 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 19 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9505 637.9628 796.5401 Red. masses -- 6.5186 2.5558 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9879 0.0000 43.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 2 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 4 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 7 6 0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 8 6 0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 9 1 -0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 -0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 1 -0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 12 1 -0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 13 1 0.16 0.21 -0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 14 1 0.16 -0.21 -0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 15 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 17 8 0.01 0.00 0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 18 1 0.16 0.21 0.02 -0.18 -0.22 -0.15 0.06 0.09 0.06 19 1 0.16 -0.21 0.02 0.18 -0.22 0.15 0.06 -0.09 0.06 16 17 18 A A A Frequencies -- 797.9285 824.5976 850.0786 Red. masses -- 4.5345 5.8578 6.3761 Frc consts -- 1.7010 2.3468 2.7147 IR Inten -- 38.4199 11.9838 198.6894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.09 -0.05 0.00 0.00 -0.02 0.00 2 6 -0.01 -0.01 0.00 -0.09 -0.05 0.00 0.00 -0.02 0.00 3 6 -0.03 -0.06 0.00 0.05 -0.24 0.00 -0.05 -0.01 0.00 4 6 0.03 -0.01 0.00 0.28 0.17 0.00 -0.08 -0.01 0.00 5 6 0.03 0.01 0.00 -0.28 0.17 0.00 0.08 -0.01 0.00 6 6 -0.03 0.06 0.00 -0.05 -0.24 0.00 0.05 -0.01 0.00 7 6 -0.15 0.32 0.00 0.13 0.14 0.00 -0.24 0.30 0.00 8 6 -0.15 -0.32 0.00 -0.13 0.14 0.00 0.24 0.30 0.00 9 1 -0.04 -0.06 0.00 -0.15 -0.22 0.00 -0.10 -0.01 0.00 10 1 -0.01 0.06 0.00 0.30 0.08 0.00 -0.13 0.09 0.00 11 1 -0.01 -0.06 0.00 -0.30 0.08 0.00 0.13 0.09 0.00 12 1 -0.04 0.06 0.00 0.15 -0.22 0.00 0.10 -0.01 0.00 13 1 -0.26 0.32 -0.02 0.20 0.13 -0.02 -0.25 0.27 -0.03 14 1 -0.26 -0.32 -0.02 -0.20 0.13 0.02 0.25 0.27 0.03 15 16 0.12 0.00 0.00 0.00 -0.04 0.00 0.00 -0.25 0.00 16 8 0.04 0.00 0.07 0.00 0.02 0.00 0.00 0.02 0.00 17 8 0.04 0.00 -0.07 0.00 0.02 0.00 0.00 0.02 0.00 18 1 -0.26 0.32 0.02 0.20 0.13 0.02 -0.25 0.27 0.03 19 1 -0.26 -0.32 0.02 -0.20 0.13 -0.02 0.25 0.27 -0.03 19 20 21 A A A Frequencies -- 874.6275 885.0697 900.1963 Red. masses -- 1.4866 2.9395 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 11.8210 61.7338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 4 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 8 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 11 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.07 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 14 1 -0.06 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 15 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 17 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 18 1 -0.07 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 19 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 22 23 24 A A A Frequencies -- 913.2287 956.4769 983.6226 Red. masses -- 1.4437 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9713 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 3 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 7 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 8 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 11 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 14 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 19 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 25 26 27 A A A Frequencies -- 1028.4376 1036.0508 1052.3892 Red. masses -- 15.6019 1.2136 1.1908 Frc consts -- 9.7226 0.7675 0.7770 IR Inten -- 438.3592 93.1836 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 2 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 3 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 4 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 7 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 8 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 14 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 15 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 16 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 17 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 18 1 0.12 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 19 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 28 29 30 A A A Frequencies -- 1076.2552 1136.9338 1146.4502 Red. masses -- 3.4478 1.4860 1.5243 Frc consts -- 2.3530 1.1317 1.1804 IR Inten -- 76.9011 16.4930 7.7215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 0.02 -0.01 0.00 0.02 0.09 0.00 2 6 -0.06 -0.18 0.00 0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.18 0.01 0.00 -0.06 0.07 0.00 0.01 -0.10 0.00 4 6 -0.06 0.18 0.00 0.10 0.05 0.00 -0.01 0.03 0.00 5 6 -0.06 -0.18 0.00 0.10 -0.05 0.00 0.01 0.03 0.00 6 6 0.18 -0.01 0.00 -0.06 -0.07 0.00 -0.01 -0.10 0.00 7 6 -0.07 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.04 0.00 8 6 -0.07 0.01 0.00 0.00 0.01 0.00 0.05 -0.04 0.00 9 1 -0.49 0.02 0.00 -0.55 0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 -0.11 0.40 0.00 -0.27 0.48 0.00 11 1 0.23 0.31 0.00 -0.11 -0.40 0.00 0.27 0.48 0.00 12 1 -0.49 -0.02 0.00 -0.55 -0.07 0.00 -0.37 -0.09 0.00 13 1 0.00 -0.03 0.01 -0.03 0.01 -0.01 -0.08 -0.08 0.05 14 1 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.08 -0.08 -0.05 15 16 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.03 -0.01 -0.03 0.01 0.01 -0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 -0.03 -0.01 0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.6968 1204.2109 1209.0967 Red. masses -- 6.3954 1.1303 1.1623 Frc consts -- 5.2975 0.9657 1.0011 IR Inten -- 627.7736 130.9260 29.8009 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.00 0.00 -0.07 -0.04 0.06 0.00 0.05 -0.06 0.00 8 6 0.00 0.00 -0.07 0.04 0.06 0.00 0.05 0.06 0.00 9 1 0.00 0.00 0.01 -0.24 -0.01 0.00 -0.11 -0.01 0.00 10 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.07 -0.16 0.00 11 1 0.00 0.00 0.00 0.02 0.02 0.00 0.07 0.15 0.00 12 1 0.00 0.00 0.01 0.24 -0.01 0.00 -0.11 0.01 0.00 13 1 0.33 -0.26 0.09 0.18 -0.34 0.26 -0.19 0.35 -0.27 14 1 0.33 0.26 0.09 -0.18 -0.34 -0.26 -0.19 -0.35 -0.27 15 16 0.00 0.00 0.30 0.00 0.01 0.00 0.00 0.00 0.00 16 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.33 0.26 0.09 0.18 -0.34 -0.26 -0.19 0.35 0.27 19 1 -0.33 -0.26 0.09 -0.18 -0.34 0.26 -0.19 -0.34 0.27 34 35 36 A A A Frequencies -- 1219.2319 1232.4243 1246.4782 Red. masses -- 1.1974 1.2288 1.3706 Frc consts -- 1.0487 1.0997 1.2547 IR Inten -- 55.6924 119.8341 291.6392 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 0.03 0.00 0.03 0.03 0.00 2 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 0.03 -0.03 0.00 3 6 -0.03 0.00 0.00 0.05 0.02 0.00 0.05 -0.04 0.00 4 6 0.02 0.01 0.00 -0.02 0.05 0.00 -0.06 0.02 0.00 5 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 -0.06 -0.02 0.00 6 6 0.03 0.00 0.00 0.05 -0.02 0.00 0.05 0.04 0.00 7 6 0.04 0.00 0.00 -0.04 -0.03 0.00 0.08 0.00 0.00 8 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.08 0.00 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 0.05 -0.04 0.00 10 1 0.15 -0.22 0.00 -0.25 0.44 0.00 -0.21 0.27 0.00 11 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 -0.21 -0.27 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 0.05 0.04 0.00 13 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 -0.39 -0.09 0.15 14 1 0.40 -0.14 -0.18 0.14 -0.16 -0.16 -0.39 0.09 0.15 15 16 0.00 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 -0.39 -0.09 -0.15 19 1 0.40 -0.14 0.18 0.14 -0.16 0.16 -0.39 0.09 -0.15 37 38 39 A A A Frequencies -- 1256.0876 1288.6297 1374.3238 Red. masses -- 1.9389 1.5775 3.9683 Frc consts -- 1.8024 1.5434 4.4161 IR Inten -- 51.8919 0.2379 58.1896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 2 6 0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.02 0.05 0.00 0.07 0.01 0.00 0.09 -0.10 0.00 4 6 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.11 -0.17 0.00 5 6 0.01 0.01 0.00 -0.01 -0.05 0.00 -0.11 0.17 0.00 6 6 -0.02 0.05 0.00 -0.07 0.01 0.00 0.09 0.10 0.00 7 6 0.09 0.08 0.00 0.11 0.02 0.00 -0.16 -0.05 0.00 8 6 -0.09 0.08 0.00 -0.11 0.02 0.00 -0.16 0.05 0.00 9 1 0.62 0.04 0.00 -0.42 0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 -0.24 0.38 0.00 -0.25 0.10 0.00 11 1 0.06 0.11 0.00 0.24 0.38 0.00 -0.25 -0.10 0.00 12 1 -0.62 0.04 0.00 0.42 0.01 0.00 -0.48 0.09 0.00 13 1 0.03 -0.11 0.13 -0.22 0.04 0.02 0.15 -0.04 -0.04 14 1 -0.03 -0.11 -0.13 0.22 0.04 -0.02 0.15 0.04 -0.04 15 16 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 18 1 0.03 -0.11 -0.13 -0.22 0.04 -0.02 0.15 -0.04 0.04 19 1 -0.03 -0.11 0.13 0.22 0.04 0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.4020 1519.2260 1642.0175 Red. masses -- 5.1522 5.5938 10.3490 Frc consts -- 6.8155 7.6068 16.4401 IR Inten -- 6.2127 78.3894 0.7378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 2 6 0.21 0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 3 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 -0.07 -0.21 0.00 4 6 -0.25 0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 5 6 0.25 0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 6 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 7 6 0.08 0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 8 6 -0.08 0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 11 1 -0.17 -0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 12 1 0.01 -0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 13 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 14 1 0.05 0.03 0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 43 44 45 A A A Frequencies -- 1659.9881 2657.7979 2659.1020 Red. masses -- 11.3502 1.0841 1.0853 Frc consts -- 18.4274 4.5118 4.5216 IR Inten -- 2.6582 0.0891 326.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 8 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.02 0.03 0.07 0.32 0.37 -0.07 -0.33 -0.38 14 1 -0.03 -0.02 -0.03 -0.07 0.33 -0.38 -0.07 0.31 -0.37 15 16 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.02 -0.03 -0.07 -0.31 0.37 0.07 0.32 -0.38 19 1 -0.03 -0.02 0.03 0.07 -0.33 -0.38 0.07 -0.31 -0.37 46 47 48 A A A Frequencies -- 2740.0684 2745.4276 2747.2066 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.5071 24.2005 4.3351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 7 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 8 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 11 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 12 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 13 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 14 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8383 2758.3046 2767.5580 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.6594 331.0471 81.6376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 4 6 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 5 6 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 10 1 -0.45 -0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 11 1 -0.45 0.26 0.00 -0.25 0.15 0.00 0.41 -0.24 0.00 12 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 14 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.034392670.407113007.99479 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52753 0.67583 0.59998 Zero-point vibrational energy 357595.3 (Joules/Mol) 85.46732 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.26 183.97 331.52 378.99 429.82 (Kelvin) 430.61 467.53 581.27 647.49 654.59 713.45 770.02 844.49 917.88 1146.04 1148.04 1186.41 1223.07 1258.39 1273.42 1295.18 1313.93 1376.16 1415.21 1479.69 1490.64 1514.15 1548.49 1635.79 1649.48 1705.95 1732.59 1739.62 1754.20 1773.18 1793.40 1807.23 1854.05 1977.34 2155.86 2185.82 2362.49 2388.35 3823.97 3825.85 3942.34 3950.05 3952.61 3962.15 3968.58 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101644 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.335 Vibration 1 0.596 1.977 4.755 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176708D-46 -46.752744 -107.652172 Total V=0 0.785528D+16 15.895162 36.599963 Vib (Bot) 0.240773D-60 -60.618392 -139.579005 Vib (Bot) 1 0.400459D+01 0.602558 1.387440 Vib (Bot) 2 0.159524D+01 0.202826 0.467024 Vib (Bot) 3 0.854642D+00 -0.068216 -0.157072 Vib (Bot) 4 0.736116D+00 -0.133054 -0.306368 Vib (Bot) 5 0.637041D+00 -0.195833 -0.450922 Vib (Bot) 6 0.635690D+00 -0.196755 -0.453044 Vib (Bot) 7 0.576777D+00 -0.238992 -0.550300 Vib (Bot) 8 0.439875D+00 -0.356671 -0.821265 Vib (Bot) 9 0.381051D+00 -0.419017 -0.964822 Vib (Bot) 10 0.375405D+00 -0.425500 -0.979749 Vib (Bot) 11 0.332651D+00 -0.478012 -1.100663 Vib (Bot) 12 0.297380D+00 -0.526688 -1.212744 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355543 Vib (V=0) 0.107032D+03 2.029514 4.673130 Vib (V=0) 1 0.453568D+01 0.656642 1.511975 Vib (V=0) 2 0.217176D+01 0.336812 0.775539 Vib (V=0) 3 0.149016D+01 0.173232 0.398882 Vib (V=0) 4 0.138987D+01 0.142974 0.329209 Vib (V=0) 5 0.130983D+01 0.117214 0.269895 Vib (V=0) 6 0.130877D+01 0.116862 0.269084 Vib (V=0) 7 0.126333D+01 0.101516 0.233750 Vib (V=0) 8 0.116595D+01 0.066680 0.153537 Vib (V=0) 9 0.112865D+01 0.052559 0.121022 Vib (V=0) 10 0.112524D+01 0.051246 0.117999 Vib (V=0) 11 0.110055D+01 0.041608 0.095807 Vib (V=0) 12 0.108175D+01 0.034128 0.078582 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857301D+06 5.933133 13.661544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004095 0.000001549 -0.000007258 2 6 0.000002039 0.000001659 -0.000003591 3 6 -0.000000295 -0.000012350 0.000001585 4 6 -0.000006472 0.000004785 0.000000084 5 6 0.000007996 0.000006888 -0.000000039 6 6 0.000000491 -0.000013716 0.000000827 7 6 -0.000009362 -0.000000677 0.000022817 8 6 0.000034017 -0.000001663 0.000018228 9 1 0.000000095 0.000000860 0.000001580 10 1 0.000001465 -0.000000356 -0.000001999 11 1 -0.000001594 -0.000000160 0.000000297 12 1 -0.000000432 0.000000784 -0.000000748 13 1 0.000009966 -0.000001843 -0.000008528 14 1 -0.000015877 0.000006423 -0.000003361 15 16 -0.000011022 -0.000007724 -0.000002463 16 8 0.000001797 -0.000000550 -0.000003885 17 8 0.000001814 0.000009355 0.000007521 18 1 0.000003201 0.000004354 -0.000009555 19 1 -0.000013731 0.000002381 -0.000011513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034017 RMS 0.000008384 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013753 RMS 0.000003492 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14916 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25032 Eigenvalues --- 0.25133 0.26294 0.26405 0.27467 0.28072 Eigenvalues --- 0.28309 0.28531 0.36960 0.39097 0.46344 Eigenvalues --- 0.46738 0.51636 0.52342 0.53744 0.54465 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 45.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68186 0.00000 0.00000 0.00001 0.00001 2.68187 R2 2.63283 -0.00001 0.00000 -0.00003 -0.00003 2.63280 R3 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R4 2.63283 -0.00001 0.00000 -0.00003 -0.00003 2.63280 R5 2.81673 -0.00001 0.00000 0.00001 0.00001 2.81674 R6 2.65001 0.00000 0.00000 0.00003 0.00003 2.65004 R7 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R8 2.63769 0.00000 0.00000 -0.00002 -0.00002 2.63767 R9 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R10 2.65000 0.00001 0.00000 0.00003 0.00003 2.65004 R11 2.05870 0.00000 0.00000 0.00000 0.00000 2.05870 R12 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R13 2.09754 -0.00001 0.00000 -0.00007 -0.00007 2.09747 R14 3.36278 0.00000 0.00000 0.00000 0.00000 3.36278 R15 2.09744 0.00000 0.00000 0.00003 0.00003 2.09747 R16 2.09755 -0.00001 0.00000 -0.00008 -0.00008 2.09747 R17 3.36273 0.00000 0.00000 0.00005 0.00005 3.36278 R18 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R19 2.73339 0.00000 0.00000 -0.00002 -0.00002 2.73338 R20 2.73340 -0.00001 0.00000 -0.00002 -0.00002 2.73338 A1 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A2 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A3 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A4 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A5 2.01451 0.00000 0.00000 0.00001 0.00001 2.01453 A6 2.17199 0.00000 0.00000 -0.00002 -0.00002 2.17197 A7 2.08392 0.00000 0.00000 0.00000 0.00000 2.08393 A8 2.10157 0.00000 0.00000 0.00002 0.00002 2.10158 A9 2.09769 0.00000 0.00000 -0.00002 -0.00002 2.09768 A10 2.10257 0.00000 0.00000 -0.00001 -0.00001 2.10257 A11 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A12 2.09425 0.00000 0.00000 0.00003 0.00003 2.09428 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.09425 0.00000 0.00000 0.00003 0.00003 2.09428 A15 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A16 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A17 2.10157 0.00000 0.00000 0.00002 0.00002 2.10158 A18 2.09770 0.00000 0.00000 -0.00002 -0.00002 2.09768 A19 1.94726 0.00000 0.00000 0.00006 0.00006 1.94732 A20 1.83708 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94744 -0.00001 0.00000 -0.00012 -0.00012 1.94732 A22 1.95940 0.00000 0.00000 0.00000 0.00000 1.95940 A23 1.81662 0.00000 0.00000 0.00012 0.00012 1.81673 A24 1.95945 0.00000 0.00000 -0.00006 -0.00006 1.95940 A25 1.94733 0.00000 0.00000 -0.00001 -0.00001 1.94732 A26 1.83710 0.00000 0.00000 -0.00002 -0.00002 1.83707 A27 1.94744 0.00000 0.00000 -0.00012 -0.00012 1.94732 A28 1.95936 0.00000 0.00000 0.00004 0.00004 1.95940 A29 1.81647 0.00001 0.00000 0.00027 0.00027 1.81673 A30 1.95955 0.00000 0.00000 -0.00015 -0.00015 1.95940 A31 1.72157 0.00000 0.00000 0.00001 0.00001 1.72158 A32 1.90862 0.00000 0.00000 0.00005 0.00005 1.90867 A33 1.90872 0.00000 0.00000 -0.00004 -0.00004 1.90867 A34 1.90865 0.00000 0.00000 0.00003 0.00003 1.90867 A35 1.90873 0.00000 0.00000 -0.00006 -0.00006 1.90867 A36 2.07461 0.00000 0.00000 0.00002 0.00002 2.07463 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 3.14153 0.00000 0.00000 0.00006 0.00006 -3.14159 D3 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.12963 0.00000 0.00000 -0.00005 -0.00005 2.12959 D10 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D11 -2.12965 0.00000 0.00000 0.00006 0.00006 -2.12959 D12 -1.01196 0.00000 0.00000 -0.00004 -0.00004 -1.01201 D13 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D14 1.01194 0.00000 0.00000 0.00007 0.00007 1.01201 D15 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D16 -3.14153 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D17 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D18 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D19 -2.12955 0.00000 0.00000 -0.00004 -0.00004 -2.12959 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 2.12987 -0.00001 0.00000 -0.00028 -0.00028 2.12959 D22 1.01201 0.00000 0.00000 -0.00001 -0.00001 1.01201 D23 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D24 -1.01175 -0.00001 0.00000 -0.00025 -0.00025 -1.01201 D25 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D26 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D27 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D28 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D32 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D33 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D34 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D35 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 1.99179 0.00000 0.00000 0.00011 0.00011 1.99189 D39 -1.99203 0.00001 0.00000 0.00013 0.00013 -1.99189 D40 -2.12174 0.00000 0.00000 -0.00001 -0.00001 -2.12175 D41 -0.12989 0.00000 0.00000 0.00004 0.00004 -0.12985 D42 2.16948 0.00000 0.00000 0.00006 0.00006 2.16954 D43 2.12187 -0.00001 0.00000 -0.00012 -0.00012 2.12175 D44 -2.16947 0.00000 0.00000 -0.00008 -0.00008 -2.16954 D45 0.12990 0.00000 0.00000 -0.00005 -0.00005 0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 -1.99180 0.00000 0.00000 -0.00009 -0.00009 -1.99189 D48 1.99199 0.00000 0.00000 -0.00009 -0.00009 1.99189 D49 2.12179 0.00000 0.00000 -0.00004 -0.00004 2.12175 D50 0.12996 -0.00001 0.00000 -0.00010 -0.00010 0.12985 D51 -2.16944 0.00000 0.00000 -0.00010 -0.00010 -2.16954 D52 -2.12197 0.00001 0.00000 0.00023 0.00023 -2.12175 D53 2.16938 0.00000 0.00000 0.00016 0.00016 2.16954 D54 -0.13002 0.00000 0.00000 0.00016 0.00016 -0.12985 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000413 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.014003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4192 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3932 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4906 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4023 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3958 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0894 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,13) 1.11 -DE/DX = 0.0 ! ! R14 R(7,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(7,18) 1.1099 -DE/DX = 0.0 ! ! R16 R(8,14) 1.11 -DE/DX = 0.0 ! ! R17 R(8,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(8,19) 1.1099 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4464 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1318 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.4235 -DE/DX = 0.0 ! ! A3 A(6,1,7) 124.4447 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.1313 -DE/DX = 0.0 ! ! A5 A(1,2,8) 115.423 -DE/DX = 0.0 ! ! A6 A(3,2,8) 124.4456 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3999 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.4111 -DE/DX = 0.0 ! ! A9 A(4,3,9) 120.1891 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A11 A(3,4,10) 119.5397 -DE/DX = 0.0 ! ! A12 A(5,4,10) 119.9917 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,11) 119.9917 -DE/DX = 0.0 ! ! A15 A(6,5,11) 119.5397 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.3998 -DE/DX = 0.0 ! ! A17 A(1,6,12) 120.411 -DE/DX = 0.0 ! ! A18 A(5,6,12) 120.1892 -DE/DX = 0.0 ! ! A19 A(1,7,13) 111.5698 -DE/DX = 0.0 ! ! A20 A(1,7,15) 105.2568 -DE/DX = 0.0 ! ! A21 A(1,7,18) 111.58 -DE/DX = 0.0 ! ! A22 A(13,7,15) 112.2651 -DE/DX = 0.0 ! ! A23 A(13,7,18) 104.0845 -DE/DX = 0.0 ! ! A24 A(15,7,18) 112.2683 -DE/DX = 0.0 ! ! A25 A(2,8,14) 111.574 -DE/DX = 0.0 ! ! A26 A(2,8,15) 105.258 -DE/DX = 0.0 ! ! A27 A(2,8,19) 111.5803 -DE/DX = 0.0 ! ! A28 A(14,8,15) 112.2629 -DE/DX = 0.0 ! ! A29 A(14,8,19) 104.0759 -DE/DX = 0.0 ! ! A30 A(15,8,19) 112.2737 -DE/DX = 0.0 ! ! A31 A(7,15,8) 98.6386 -DE/DX = 0.0 ! ! A32 A(7,15,16) 109.3561 -DE/DX = 0.0 ! ! A33 A(7,15,17) 109.3613 -DE/DX = 0.0 ! ! A34 A(8,15,16) 109.3574 -DE/DX = 0.0 ! ! A35 A(8,15,17) 109.3623 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.8663 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0017 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0034 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9981 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0035 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0004 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0006 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0002 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0008 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 122.0189 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) 0.0043 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -122.02 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -57.9812 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) -179.9958 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 57.9798 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0036 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.9962 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 180.0054 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 0.0056 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -122.0142 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 0.0008 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 122.0326 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 57.984 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) 179.9991 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -57.9691 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0034 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 179.9954 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.9964 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.0048 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0013 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 180.0011 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 180.0025 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0022 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0006 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -180.0004 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 180.0009 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.0001 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) -0.0033 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) 114.1211 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) -114.1348 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -121.5665 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) -7.4421 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 124.302 -DE/DX = 0.0 ! ! D43 D(18,7,15,8) 121.5742 -DE/DX = 0.0 ! ! D44 D(18,7,15,16) -124.3014 -DE/DX = 0.0 ! ! D45 D(18,7,15,17) 7.4427 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) 0.0016 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) -114.1218 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) 114.1323 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 121.5694 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) 7.4461 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -124.2999 -DE/DX = 0.0 ! ! D52 D(19,8,15,7) -121.5801 -DE/DX = 0.0 ! ! D53 D(19,8,15,16) 124.2965 -DE/DX = 0.0 ! ! 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 22:49:25 2017.