Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8784. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity gfprint integr al=grid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=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; 1/11=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; 1/11=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 -1.19661 0.03295 0.58938 C -0.78672 1.39477 -1.7028 C -1.59169 1.49569 0.60352 H -2.04711 1.9092 1.49471 C -1.38632 2.17965 -0.53873 H -1.64475 3.21511 -0.70127 H -0.66133 1.93923 -2.6509 H -1.34113 -0.49612 1.53804 C 1.24706 -0.97381 0.55163 H 1.05317 -2.05314 0.55065 H 1.7488 -0.69845 1.48322 C 1.68373 0.47141 -1.92432 H 1.66579 -0.03901 -2.89376 H 2.36178 1.32794 -1.97849 S -2.22762 -0.64642 -0.72039 O -1.83171 0.39424 -1.99786 O -1.75014 -2.00132 -0.94889 C 0.35936 0.62984 -1.16883 C 0.1548 -0.04644 0. The following ModRedundant input section has been read: A 12 18 19 F A 9 19 18 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5152 estimate D2E/DX2 ! ! R2 R(1,8) 1.0958 estimate D2E/DX2 ! ! R3 R(1,15) 1.8 estimate D2E/DX2 ! ! R4 R(1,19) 1.4765 estimate D2E/DX2 ! ! R5 R(2,5) 1.5266 estimate D2E/DX2 ! ! R6 R(2,7) 1.1005 estimate D2E/DX2 ! ! R7 R(2,16) 1.4765 estimate D2E/DX2 ! ! R8 R(2,18) 1.4778 estimate D2E/DX2 ! ! R9 R(3,4) 1.0829 estimate D2E/DX2 ! ! R10 R(3,5) 1.3471 estimate D2E/DX2 ! ! R11 R(5,6) 1.0795 estimate D2E/DX2 ! ! R12 R(9,10) 1.0966 estimate D2E/DX2 ! ! R13 R(9,11) 1.0934 estimate D2E/DX2 ! ! R14 R(9,19) 1.5354 estimate D2E/DX2 ! ! R15 R(12,13) 1.0958 estimate D2E/DX2 ! ! R16 R(12,14) 1.0938 estimate D2E/DX2 ! ! R17 R(12,18) 1.5329 estimate D2E/DX2 ! ! R18 R(15,16) 1.6946 estimate D2E/DX2 ! ! R19 R(15,17) 1.4546 estimate D2E/DX2 ! ! R20 R(18,19) 1.3658 estimate D2E/DX2 ! ! A1 A(3,1,8) 115.064 estimate D2E/DX2 ! ! A2 A(3,1,15) 102.8147 estimate D2E/DX2 ! ! A3 A(3,1,19) 107.1149 estimate D2E/DX2 ! ! A4 A(8,1,15) 111.8498 estimate D2E/DX2 ! ! A5 A(8,1,19) 116.1252 estimate D2E/DX2 ! ! A6 A(15,1,19) 102.3281 estimate D2E/DX2 ! ! A7 A(5,2,7) 116.5719 estimate D2E/DX2 ! ! A8 A(5,2,16) 102.8728 estimate D2E/DX2 ! ! A9 A(5,2,18) 107.1698 estimate D2E/DX2 ! ! A10 A(7,2,16) 104.107 estimate D2E/DX2 ! ! A11 A(7,2,18) 118.6226 estimate D2E/DX2 ! ! A12 A(16,2,18) 105.6841 estimate D2E/DX2 ! ! A13 A(1,3,4) 119.0767 estimate D2E/DX2 ! ! A14 A(1,3,5) 116.2618 estimate D2E/DX2 ! ! A15 A(4,3,5) 124.6152 estimate D2E/DX2 ! ! A16 A(2,5,3) 116.4488 estimate D2E/DX2 ! ! A17 A(2,5,6) 118.1873 estimate D2E/DX2 ! ! A18 A(3,5,6) 125.3214 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.2552 estimate D2E/DX2 ! ! A20 A(10,9,19) 117.9296 estimate D2E/DX2 ! ! A21 A(11,9,19) 118.716 estimate D2E/DX2 ! ! A22 A(13,12,14) 109.3367 estimate D2E/DX2 ! ! A23 A(13,12,18) 118.0366 estimate D2E/DX2 ! ! A24 A(14,12,18) 118.6237 estimate D2E/DX2 ! ! A25 A(1,15,16) 100.541 estimate D2E/DX2 ! ! A26 A(1,15,17) 106.1313 estimate D2E/DX2 ! ! A27 A(16,15,17) 112.1415 estimate D2E/DX2 ! ! A28 A(2,16,15) 115.5208 estimate D2E/DX2 ! ! A29 A(2,18,12) 123.0559 estimate D2E/DX2 ! ! A30 A(2,18,19) 116.7044 estimate D2E/DX2 ! ! A31 A(12,18,19) 120.0 Frozen ! ! A32 A(1,19,9) 122.6975 estimate D2E/DX2 ! ! A33 A(1,19,18) 116.8771 estimate D2E/DX2 ! ! A34 A(9,19,18) 120.0 Frozen ! ! D1 D(8,1,3,4) -4.2935 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 178.0686 estimate D2E/DX2 ! ! D3 D(15,1,3,4) 117.5591 estimate D2E/DX2 ! ! D4 D(15,1,3,5) -60.0788 estimate D2E/DX2 ! ! D5 D(19,1,3,4) -135.0343 estimate D2E/DX2 ! ! D6 D(19,1,3,5) 47.3278 estimate D2E/DX2 ! ! D7 D(3,1,15,16) 53.8533 estimate D2E/DX2 ! ! D8 D(3,1,15,17) 170.7829 estimate D2E/DX2 ! ! D9 D(8,1,15,16) 177.8597 estimate D2E/DX2 ! ! D10 D(8,1,15,17) -65.2107 estimate D2E/DX2 ! ! D11 D(19,1,15,16) -57.1634 estimate D2E/DX2 ! ! D12 D(19,1,15,17) 59.7662 estimate D2E/DX2 ! ! D13 D(3,1,19,9) 138.9196 estimate D2E/DX2 ! ! D14 D(3,1,19,18) -48.577 estimate D2E/DX2 ! ! D15 D(8,1,19,9) 8.7752 estimate D2E/DX2 ! ! D16 D(8,1,19,18) -178.7215 estimate D2E/DX2 ! ! D17 D(15,1,19,9) -113.3313 estimate D2E/DX2 ! ! D18 D(15,1,19,18) 59.1721 estimate D2E/DX2 ! ! D19 D(7,2,5,3) 177.2595 estimate D2E/DX2 ! ! D20 D(7,2,5,6) -0.4948 estimate D2E/DX2 ! ! D21 D(16,2,5,3) 64.0656 estimate D2E/DX2 ! ! D22 D(16,2,5,6) -113.6887 estimate D2E/DX2 ! ! D23 D(18,2,5,3) -47.0867 estimate D2E/DX2 ! ! D24 D(18,2,5,6) 135.159 estimate D2E/DX2 ! ! D25 D(5,2,16,15) -59.4746 estimate D2E/DX2 ! ! D26 D(7,2,16,15) 178.4825 estimate D2E/DX2 ! ! D27 D(18,2,16,15) 52.7782 estimate D2E/DX2 ! ! D28 D(5,2,18,12) -139.3151 estimate D2E/DX2 ! ! D29 D(5,2,18,19) 46.3203 estimate D2E/DX2 ! ! D30 D(7,2,18,12) -4.7289 estimate D2E/DX2 ! ! D31 D(7,2,18,19) -179.0935 estimate D2E/DX2 ! ! D32 D(16,2,18,12) 111.4796 estimate D2E/DX2 ! ! D33 D(16,2,18,19) -62.885 estimate D2E/DX2 ! ! D34 D(1,3,5,2) 0.1955 estimate D2E/DX2 ! ! D35 D(1,3,5,6) 177.7694 estimate D2E/DX2 ! ! D36 D(4,3,5,2) -177.296 estimate D2E/DX2 ! ! D37 D(4,3,5,6) 0.278 estimate D2E/DX2 ! ! D38 D(10,9,19,1) 60.902 estimate D2E/DX2 ! ! D39 D(10,9,19,18) -111.3754 estimate D2E/DX2 ! ! D40 D(11,9,19,1) -74.8256 estimate D2E/DX2 ! ! D41 D(11,9,19,18) 112.8971 estimate D2E/DX2 ! ! D42 D(13,12,18,2) -61.97 estimate D2E/DX2 ! ! D43 D(13,12,18,19) 112.2163 estimate D2E/DX2 ! ! D44 D(14,12,18,2) 73.9199 estimate D2E/DX2 ! ! D45 D(14,12,18,19) -111.8938 estimate D2E/DX2 ! ! D46 D(1,15,16,2) 3.6938 estimate D2E/DX2 ! ! D47 D(17,15,16,2) -108.691 estimate D2E/DX2 ! ! D48 D(2,18,19,1) 1.356 estimate D2E/DX2 ! ! D49 D(2,18,19,9) 174.0725 estimate D2E/DX2 ! ! D50 D(12,18,19,1) -173.1907 estimate D2E/DX2 ! ! D51 D(12,18,19,9) -0.4741 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 -1.196610 0.032953 0.589378 2 6 0 -0.786723 1.394773 -1.702804 3 6 0 -1.591687 1.495686 0.603519 4 1 0 -2.047111 1.909200 1.494707 5 6 0 -1.386320 2.179645 -0.538734 6 1 0 -1.644748 3.215106 -0.701265 7 1 0 -0.661332 1.939227 -2.650895 8 1 0 -1.341128 -0.496117 1.538036 9 6 0 1.247062 -0.973812 0.551629 10 1 0 1.053173 -2.053138 0.550648 11 1 0 1.748801 -0.698454 1.483224 12 6 0 1.683732 0.471408 -1.924322 13 1 0 1.665792 -0.039014 -2.893764 14 1 0 2.361777 1.327936 -1.978489 15 16 0 -2.227619 -0.646416 -0.720386 16 8 0 -1.831708 0.394242 -1.997861 17 8 0 -1.750144 -2.001320 -0.948886 18 6 0 0.359359 0.629838 -1.168827 19 6 0 0.154799 -0.046440 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.697528 0.000000 3 C 1.515215 2.444847 0.000000 4 H 2.250173 3.475240 1.082876 0.000000 5 C 2.432471 1.526630 1.347114 2.155149 0.000000 6 H 3.463046 2.247866 2.159093 2.586422 1.079528 7 H 3.797338 1.100468 3.413722 4.371190 2.246026 8 H 1.095789 3.792872 2.214359 2.507158 3.387436 9 C 2.643205 3.850837 3.762926 4.478028 4.250634 10 H 3.068354 4.511247 4.426311 5.118899 5.005430 11 H 3.163758 4.578347 4.092310 4.605317 4.711768 12 C 3.848025 2.646663 4.262335 5.260817 3.776659 13 H 4.508969 3.080416 5.019708 6.069585 4.447922 14 H 4.575264 3.161253 4.724911 5.642628 4.104453 15 S 1.800000 2.684731 2.597255 3.386797 2.954218 16 O 2.688435 1.476521 2.835131 3.813073 2.348422 17 O 2.609773 3.609712 3.829376 4.620769 4.216760 18 C 2.422518 1.477755 2.774434 3.810811 2.417915 19 C 1.476474 2.421384 2.406782 3.302588 2.760568 6 7 8 9 10 6 H 0.000000 7 H 2.529038 0.000000 8 H 4.345093 4.892869 0.000000 9 C 5.242074 4.731165 2.810679 0.000000 10 H 6.049831 5.397072 3.021907 1.096603 0.000000 11 H 5.621755 5.464160 3.097032 1.093359 1.785711 12 C 4.483585 2.860372 4.698277 2.899944 3.591157 13 H 5.133812 3.063974 5.375068 3.594427 4.036826 14 H 4.609225 3.156738 5.422603 3.597517 4.420480 15 S 3.905311 3.586875 2.430827 3.714649 3.789193 16 O 3.110207 2.045290 3.679127 4.224961 4.561480 17 O 5.223363 4.428347 2.935593 3.505789 3.179602 18 C 3.304341 2.225497 3.389179 2.513897 3.261339 19 C 3.790491 3.411186 2.192159 1.535367 2.266523 11 12 13 14 15 11 H 0.000000 12 C 3.603357 0.000000 13 H 4.427163 1.095750 0.000000 14 H 4.057765 1.093764 1.786246 0.000000 15 S 4.546484 4.242364 4.500128 5.152033 0.000000 16 O 5.111946 3.517056 3.636325 4.296217 1.694597 17 O 4.455921 4.342506 4.393383 5.389983 1.454634 18 C 3.275406 1.532918 2.264848 2.269928 2.919311 19 C 2.272866 2.511736 3.264510 3.267121 2.560242 16 17 18 19 16 O 0.000000 17 O 2.616433 0.000000 18 C 2.354480 3.379551 0.000000 19 C 2.851642 2.889766 1.365779 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 -0.515602 -0.406593 1.154622 2 6 0 0.370404 1.459038 -0.580623 3 6 0 -0.628257 1.034135 1.610133 4 1 0 -1.084862 1.248972 2.568244 5 6 0 -0.184652 1.968556 0.747121 6 1 0 -0.226351 3.035427 0.906583 7 1 0 0.690203 2.222426 -1.305879 8 1 0 -0.851257 -1.151814 1.884507 9 6 0 1.686698 -1.845092 0.895534 10 1 0 1.294596 -2.809248 0.550285 11 1 0 2.135308 -1.971593 1.884564 12 6 0 2.632955 0.147376 -0.987108 13 1 0 2.616686 -0.035149 -2.067427 14 1 0 3.461784 0.819014 -0.745727 15 16 0 -1.519347 -0.432625 -0.339306 16 8 0 -0.809009 0.834337 -1.212167 17 8 0 -1.284447 -1.726301 -0.961545 18 6 0 1.293003 0.347276 -0.269886 19 6 0 0.848967 -0.588084 0.620780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3465170 1.1428967 0.9665963 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.974347186203 -0.768348847501 2.181919262028 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 0.699961617721 2.757182306468 -1.097218449426 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 -1.187233376916 1.954231251065 3.042709790557 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 H4 Shell 4 S 6 bf 13 - 13 -2.050091309809 2.360215638528 4.853278250814 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 C5 Shell 5 SP 6 bf 14 - 17 -0.348941246817 3.720031517290 1.411854376893 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 H6 Shell 6 S 6 bf 18 - 18 -0.427742285192 5.736125786762 1.713192815970 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 H7 Shell 7 S 6 bf 19 - 19 1.304295498265 4.199776310409 -2.467754244358 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 H8 Shell 8 S 6 bf 20 - 20 -1.608643263345 -2.176613723435 3.561203005774 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 C9 Shell 9 SP 6 bf 21 - 24 3.187396828706 -3.486718468927 1.692314251936 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 H10 Shell 10 S 6 bf 25 - 25 2.446431316557 -5.308709818105 1.039888158866 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 26 - 26 4.035146819007 -3.725770266994 3.561310550017 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 C12 Shell 12 SP 6 bf 27 - 30 4.975563163086 0.278501113914 -1.865363129657 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 H13 Shell 13 S 6 bf 31 - 31 4.944820272811 -0.066421744949 -3.906870035670 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 32 - 32 6.541823804371 1.547712827409 -1.409219517560 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 33 - 41 -2.871149000901 -0.817542182182 -0.641194819697 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 42 - 45 -1.528805806453 1.576667941947 -2.290663929388 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 46 - 49 -2.427253149739 -3.262236879590 -1.817057409409 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 C18 Shell 18 SP 6 bf 50 - 53 2.443421770249 0.656257440602 -0.510010343714 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 C19 Shell 19 SP 6 bf 54 - 57 1.604314232056 -1.111317745174 1.173104048328 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 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 352.3453805394 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=1902523. 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) = 0.153944432227 A.U. after 27 cycles NFock= 26 Conv=0.33D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.18811 -1.11201 -1.02272 -0.98015 -0.96332 Alpha occ. eigenvalues -- -0.86527 -0.85666 -0.80321 -0.78560 -0.71223 Alpha occ. eigenvalues -- -0.64427 -0.62701 -0.59444 -0.58815 -0.54928 Alpha occ. eigenvalues -- -0.53697 -0.52795 -0.51960 -0.50841 -0.49022 Alpha occ. eigenvalues -- -0.47330 -0.46955 -0.46090 -0.41807 -0.40148 Alpha occ. eigenvalues -- -0.39019 -0.35633 -0.32128 -0.27255 Alpha virt. eigenvalues -- -0.07342 -0.00742 0.01863 0.02233 0.03542 Alpha virt. eigenvalues -- 0.05049 0.10590 0.11329 0.12993 0.13480 Alpha virt. eigenvalues -- 0.13787 0.15493 0.17305 0.17729 0.18668 Alpha virt. eigenvalues -- 0.19185 0.20067 0.20674 0.20936 0.21057 Alpha virt. eigenvalues -- 0.21227 0.21760 0.21842 0.22183 0.23191 Alpha virt. eigenvalues -- 0.23606 0.23950 0.27404 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18811 -1.11201 -1.02272 -0.98015 -0.96332 1 1 C 1S 0.32368 -0.11944 -0.30343 -0.13953 -0.30167 2 1PX 0.01050 -0.06783 -0.06163 0.11696 -0.03538 3 1PY 0.04463 -0.10044 -0.02700 -0.11021 0.06430 4 1PZ -0.11277 -0.02013 -0.02118 -0.05910 0.03038 5 2 C 1S 0.22423 -0.31396 0.18322 0.15704 0.35795 6 1PX -0.05188 0.04282 -0.14877 0.13111 0.06833 7 1PY -0.08770 0.05272 -0.04961 -0.09738 0.08038 8 1PZ 0.05009 -0.05488 -0.12682 -0.05423 0.08433 9 3 C 1S 0.20967 -0.23609 -0.24745 -0.38607 0.09585 10 1PX 0.02868 -0.04483 -0.02733 0.01220 0.04376 11 1PY -0.04400 -0.01543 0.05007 -0.04345 0.18714 12 1PZ -0.09251 0.08480 0.01802 0.04280 -0.05501 13 4 H 1S 0.05322 -0.06774 -0.09664 -0.16536 0.03009 14 5 C 1S 0.18542 -0.27498 -0.08531 -0.25716 0.38268 15 1PX -0.00288 -0.00522 0.01387 0.09124 0.03674 16 1PY -0.09878 0.09723 0.04939 0.05815 -0.00355 17 1PZ -0.02094 0.02810 -0.10842 -0.12324 -0.04330 18 6 H 1S 0.04341 -0.08218 -0.02389 -0.10087 0.17126 19 7 H 1S 0.05414 -0.10126 0.08331 0.07514 0.17063 20 8 H 1S 0.09803 -0.02027 -0.12806 -0.06073 -0.14087 21 9 C 1S 0.04246 -0.02525 -0.12739 0.20148 -0.18999 22 1PX -0.02843 0.01071 0.04395 -0.03682 0.05847 23 1PY 0.02868 -0.02427 -0.04776 0.07471 -0.03763 24 1PZ -0.00741 0.00400 0.00098 -0.02729 -0.00732 25 10 H 1S 0.01710 -0.00496 -0.04832 0.07377 -0.08150 26 11 H 1S 0.01241 -0.00850 -0.04939 0.07239 -0.07905 27 12 C 1S 0.02713 -0.05100 -0.03040 0.31293 0.09945 28 1PX -0.02817 0.03586 0.01317 -0.10503 -0.02566 29 1PY 0.00301 -0.01080 0.00756 0.02429 0.03805 30 1PZ 0.01214 -0.01574 -0.02154 0.04743 -0.00310 31 13 H 1S 0.00960 -0.01802 -0.00483 0.12374 0.04516 32 14 H 1S 0.00737 -0.01792 -0.01026 0.12205 0.04863 33 15 S 1S 0.51480 0.30196 0.06674 -0.09800 -0.12501 34 1PX 0.18646 0.00521 0.03290 -0.00360 -0.08420 35 1PY -0.08180 -0.28023 0.12810 -0.06789 -0.18033 36 1PZ -0.02369 -0.13036 -0.15731 -0.05247 -0.07768 37 1D 0 -0.00680 -0.01307 -0.01230 -0.00944 -0.01661 38 1D+1 0.00569 -0.00989 -0.02173 -0.00496 -0.00943 39 1D-1 0.02477 0.04045 -0.01750 0.00464 0.04148 40 1D+2 -0.03337 -0.04934 -0.01361 0.00250 -0.02150 41 1D-2 0.00358 -0.02034 0.01752 -0.00695 -0.01629 42 16 O 1S 0.27112 -0.18213 0.71557 -0.05287 -0.28715 43 1PX 0.04121 -0.10408 0.07688 0.07839 0.10593 44 1PY -0.07659 -0.08013 -0.01036 0.02010 0.11833 45 1PZ 0.12697 -0.07687 0.10330 -0.02886 -0.02225 46 17 O 1S 0.34163 0.53486 -0.01142 0.07105 0.33075 47 1PX -0.00401 -0.04206 0.00188 0.00281 -0.03409 48 1PY 0.19357 0.21143 0.02118 0.00134 0.04162 49 1PZ 0.09870 0.10334 -0.02947 -0.00170 0.01582 50 18 C 1S 0.20009 -0.22477 -0.09106 0.47169 0.12454 51 1PX -0.10428 0.08247 -0.01592 0.03111 -0.00093 52 1PY -0.00552 -0.03602 0.08244 -0.06890 0.16277 53 1PZ 0.03999 -0.02948 -0.09479 0.00157 -0.07385 54 19 C 1S 0.24047 -0.16304 -0.27654 0.33004 -0.24591 55 1PX -0.09323 0.01240 0.04135 0.13169 0.06818 56 1PY 0.06595 -0.08542 -0.01298 0.03397 0.08478 57 1PZ -0.03092 0.02157 -0.03238 -0.12305 -0.05871 6 7 8 9 10 O O O O O Eigenvalues -- -0.86527 -0.85666 -0.80321 -0.78560 -0.71223 1 1 C 1S -0.12079 -0.22238 0.27802 -0.08486 0.15140 2 1PX 0.13879 0.00442 -0.11310 -0.13271 0.19685 3 1PY -0.07191 0.07931 -0.08586 -0.09747 -0.19642 4 1PZ 0.01202 0.05649 0.15319 -0.19149 -0.05724 5 2 C 1S 0.11205 -0.29340 0.20572 0.08942 -0.13040 6 1PX -0.11090 -0.05095 -0.04900 0.04352 -0.19064 7 1PY 0.08055 -0.00081 0.11890 0.13613 0.17166 8 1PZ 0.01724 0.03071 -0.17988 0.13978 0.08734 9 3 C 1S -0.07477 0.27899 0.04285 -0.24246 -0.25385 10 1PX 0.04739 -0.00290 -0.06383 0.00840 0.11362 11 1PY 0.10162 0.19719 -0.15247 0.09898 0.06287 12 1PZ -0.02575 0.02521 0.06721 -0.13280 -0.15263 13 4 H 1S -0.04579 0.16299 0.05501 -0.17280 -0.22630 14 5 C 1S 0.16805 0.20022 -0.08735 0.21295 0.27336 15 1PX 0.02161 -0.10866 0.00696 0.04486 0.02558 16 1PY 0.04516 -0.00145 0.02232 0.11067 0.19835 17 1PZ -0.05427 0.21942 -0.09087 -0.12682 -0.07219 18 6 H 1S 0.09692 0.11218 -0.03350 0.15033 0.24331 19 7 H 1S 0.05412 -0.14537 0.19984 0.05187 -0.05517 20 8 H 1S -0.04210 -0.10531 0.23888 -0.05189 0.08938 21 9 C 1S 0.46058 0.29904 0.24298 0.21096 -0.22761 22 1PX -0.06374 0.00140 -0.00338 0.00997 -0.08137 23 1PY 0.00155 0.00732 -0.09470 -0.07455 0.14813 24 1PZ 0.04470 0.00654 0.06215 0.02753 -0.05645 25 10 H 1S 0.22000 0.13538 0.15124 0.12944 -0.15969 26 11 H 1S 0.22671 0.14576 0.15360 0.12264 -0.17445 27 12 C 1S -0.43494 0.36536 0.27964 0.06380 0.18186 28 1PX 0.01582 0.00970 0.08303 0.03311 0.13939 29 1PY -0.06743 0.00961 0.05012 0.01255 0.00289 30 1PZ 0.03343 -0.00378 -0.09019 -0.02304 -0.07328 31 13 H 1S -0.21609 0.17323 0.17725 0.04107 0.13083 32 14 H 1S -0.21812 0.18056 0.17539 0.04646 0.14589 33 15 S 1S -0.18687 -0.01769 -0.08578 0.43840 -0.14917 34 1PX -0.03072 -0.03505 -0.02224 0.03788 0.02816 35 1PY -0.08211 0.05781 -0.10046 0.11461 -0.03753 36 1PZ -0.07147 -0.15413 0.14108 0.07345 0.02094 37 1D 0 -0.01496 -0.00831 0.01123 0.00831 -0.00342 38 1D+1 -0.00656 -0.02152 0.01688 0.00536 0.01194 39 1D-1 0.01411 -0.00803 0.01706 -0.02669 -0.00781 40 1D+2 -0.00846 -0.01980 0.00308 0.00878 0.00299 41 1D-2 -0.00927 0.00687 -0.01322 0.00955 -0.00974 42 16 O 1S 0.06170 0.23112 0.03745 -0.24309 0.11779 43 1PX 0.07928 -0.15266 0.17233 -0.14423 -0.05435 44 1PY 0.11424 -0.09460 0.20782 -0.14727 0.10427 45 1PZ -0.01423 -0.03305 -0.03734 0.12841 -0.03493 46 17 O 1S 0.19019 0.07382 0.08586 -0.41280 0.09954 47 1PX -0.00312 -0.01197 -0.00526 0.00017 0.02553 48 1PY -0.02248 0.01542 -0.04796 0.12576 -0.07147 49 1PZ -0.01387 -0.03937 0.03682 0.06842 -0.00624 50 18 C 1S -0.16250 0.01799 -0.21380 -0.08651 -0.19586 51 1PX -0.13933 0.21584 0.12023 0.03760 0.06688 52 1PY -0.03846 -0.13400 0.14557 0.07151 -0.15010 53 1PZ 0.12224 -0.01724 -0.19564 -0.05440 0.09728 54 19 C 1S 0.21083 0.02731 -0.18322 -0.11769 0.21840 55 1PX 0.07394 0.19440 -0.07887 0.02541 -0.15173 56 1PY -0.16329 -0.09781 -0.20930 -0.12341 -0.02680 57 1PZ 0.07575 -0.01259 0.17787 -0.00144 0.09045 11 12 13 14 15 O O O O O Eigenvalues -- -0.64427 -0.62701 -0.59444 -0.58815 -0.54928 1 1 C 1S 0.00752 -0.12650 -0.13203 -0.04171 -0.03374 2 1PX -0.13831 -0.10837 0.38079 -0.13561 -0.06980 3 1PY -0.23918 0.04820 0.07640 0.26890 0.04810 4 1PZ 0.08070 -0.29172 -0.09556 0.12594 -0.08374 5 2 C 1S 0.01557 -0.06041 0.14107 0.06602 0.06555 6 1PX 0.07223 -0.33287 0.09843 -0.18093 -0.06803 7 1PY 0.13494 -0.11602 0.14087 0.34922 0.05231 8 1PZ -0.23589 -0.17450 -0.17152 0.07660 0.05385 9 3 C 1S 0.03118 0.04315 0.12633 0.05763 0.01221 10 1PX -0.15848 -0.07507 0.03910 -0.07644 -0.24545 11 1PY 0.13477 0.14796 0.06801 -0.27470 -0.08496 12 1PZ 0.30121 -0.10704 0.17819 -0.02150 0.27214 13 4 H 1S 0.25003 -0.00352 0.17222 0.00611 0.24619 14 5 C 1S 0.04554 -0.04537 -0.12861 -0.05206 -0.04978 15 1PX -0.04652 -0.19298 0.03269 0.04977 -0.00369 16 1PY 0.35764 -0.13292 -0.08463 -0.10199 0.22042 17 1PZ 0.10640 0.07047 0.06443 -0.30484 -0.19517 18 6 H 1S 0.26108 -0.10003 -0.11843 -0.12413 0.10797 19 7 H 1S 0.18599 -0.07416 0.23900 0.13050 0.02251 20 8 H 1S 0.16838 -0.18640 -0.22230 -0.06016 -0.06461 21 9 C 1S -0.08388 -0.00013 -0.04324 -0.00236 0.00752 22 1PX -0.06176 -0.02531 -0.10360 0.03980 -0.08899 23 1PY 0.14666 0.02670 0.14201 0.21159 -0.02652 24 1PZ -0.08568 -0.08795 -0.00721 -0.00555 -0.14981 25 10 H 1S -0.09056 0.00871 -0.08150 -0.13186 0.07675 26 11 H 1S -0.11781 -0.06007 -0.06814 -0.00870 -0.11445 27 12 C 1S -0.09026 0.04575 0.03002 0.01684 0.01125 28 1PX -0.17768 0.03930 0.22148 0.05201 0.03891 29 1PY -0.03679 -0.07271 0.03026 -0.01125 -0.08857 30 1PZ 0.10943 -0.07107 -0.16496 0.13876 -0.17314 31 13 H 1S -0.10664 0.07649 0.11860 -0.08066 0.13648 32 14 H 1S -0.13019 0.00439 0.11663 0.05408 -0.03878 33 15 S 1S 0.12526 0.06783 0.08439 0.11857 -0.03893 34 1PX -0.05824 0.04574 -0.00076 -0.18092 0.19685 35 1PY -0.11214 -0.15452 -0.02619 0.05483 0.25475 36 1PZ 0.05342 0.28292 -0.23025 0.00192 0.01421 37 1D 0 0.00814 -0.01300 -0.01848 -0.00221 0.00716 38 1D+1 0.00287 0.03160 -0.01846 0.00713 -0.01366 39 1D-1 -0.00046 0.03981 0.02309 0.02517 -0.04665 40 1D+2 -0.00068 0.01496 -0.00175 -0.03121 0.03027 41 1D-2 -0.01988 -0.01688 -0.00691 0.01066 0.01612 42 16 O 1S 0.08097 -0.11240 -0.07681 -0.00348 -0.15807 43 1PX 0.03473 0.38963 0.02041 -0.20165 -0.03840 44 1PY 0.07755 0.31081 -0.08317 0.21465 -0.17046 45 1PZ -0.16526 0.12134 -0.05790 0.08968 0.32438 46 17 O 1S -0.18770 -0.09383 -0.19432 0.00698 0.23403 47 1PX -0.04634 0.01545 -0.03008 -0.14432 0.24489 48 1PY 0.11201 0.01595 0.25424 0.03060 -0.25495 49 1PZ 0.11390 0.18812 -0.02034 -0.01720 -0.19963 50 18 C 1S 0.12900 -0.09349 -0.22515 -0.06219 -0.06935 51 1PX 0.10559 -0.04510 -0.13365 0.18691 -0.12952 52 1PY -0.12544 -0.24383 0.06302 -0.18307 -0.11678 53 1PZ -0.03378 -0.00760 0.03573 0.23662 -0.02051 54 19 C 1S 0.09595 0.04662 0.21557 0.08052 0.04281 55 1PX 0.12675 0.04236 -0.14090 0.30836 -0.00792 56 1PY -0.07119 -0.04841 -0.09383 0.05554 -0.07493 57 1PZ -0.09275 -0.17289 0.17193 0.00069 -0.14200 16 17 18 19 20 O O O O O Eigenvalues -- -0.53697 -0.52795 -0.51960 -0.50841 -0.49022 1 1 C 1S 0.06681 0.03729 -0.03344 0.01551 0.06005 2 1PX 0.02035 0.05825 -0.04181 0.00816 0.09527 3 1PY 0.21658 0.25458 -0.15790 0.03091 0.20948 4 1PZ -0.26437 -0.19260 -0.15865 -0.02527 0.15809 5 2 C 1S -0.02464 -0.08117 0.03475 -0.00638 -0.04429 6 1PX 0.20082 0.02408 0.06521 -0.01153 -0.17617 7 1PY 0.28447 0.03713 -0.01125 -0.04714 -0.05216 8 1PZ -0.27074 -0.08766 -0.04258 -0.12774 -0.11116 9 3 C 1S 0.04277 -0.02207 0.00157 -0.01701 0.01056 10 1PX 0.06283 -0.04746 -0.05695 -0.01270 0.04763 11 1PY -0.04014 -0.17469 0.20058 0.00714 -0.22638 12 1PZ -0.26570 0.13041 0.01719 -0.06311 -0.09907 13 4 H 1S -0.17791 0.06145 0.05907 -0.04946 -0.11457 14 5 C 1S -0.02173 -0.02644 -0.04169 -0.00328 0.03651 15 1PX -0.08671 0.04581 -0.06794 -0.08642 -0.04547 16 1PY -0.03801 0.35744 -0.09505 0.07421 0.14580 17 1PZ 0.14266 0.01281 0.07991 0.07271 -0.02461 18 6 H 1S -0.01899 0.24521 -0.08470 0.06432 0.13393 19 7 H 1S 0.30908 0.02595 0.04682 0.03324 -0.03926 20 8 H 1S -0.19972 -0.20550 -0.00803 -0.02305 -0.02136 21 9 C 1S 0.00795 0.01064 -0.00574 -0.00545 0.00382 22 1PX -0.06810 0.23335 -0.03630 0.25494 -0.05702 23 1PY -0.07128 -0.24518 0.16843 0.38537 -0.03841 24 1PZ -0.11773 0.21992 0.03168 0.45254 -0.10931 25 10 H 1S 0.09175 0.04841 -0.10465 -0.42148 0.06712 26 11 H 1S -0.08702 0.23888 -0.00770 0.34853 -0.08789 27 12 C 1S -0.01470 0.00138 -0.01381 0.00243 0.03293 28 1PX -0.24327 0.21535 0.22642 -0.17371 -0.10530 29 1PY -0.06142 0.10287 0.29386 -0.10267 0.06163 30 1PZ 0.02415 0.08471 0.44802 -0.12299 0.27759 31 13 H 1S -0.01246 -0.07539 -0.37365 0.10877 -0.19556 32 14 H 1S -0.16456 0.18194 0.33017 -0.16787 0.03753 33 15 S 1S -0.00108 -0.00431 0.00734 0.02277 -0.08501 34 1PX 0.08630 0.04533 0.13772 0.08389 0.18592 35 1PY 0.10385 -0.06471 0.09269 0.08794 -0.01447 36 1PZ 0.10484 0.10883 0.13624 0.00933 -0.25341 37 1D 0 0.03046 0.00533 0.00048 0.00689 0.01566 38 1D+1 0.02496 0.02155 0.00127 -0.00819 -0.03842 39 1D-1 -0.01659 0.01759 -0.04838 -0.00679 0.07692 40 1D+2 0.03372 0.01515 0.02150 0.01935 0.01441 41 1D-2 -0.01615 -0.01314 -0.00500 0.00926 -0.01683 42 16 O 1S 0.06334 0.06464 -0.02448 -0.08647 -0.14063 43 1PX -0.18937 0.04647 0.00155 0.12503 0.33598 44 1PY -0.00229 0.07656 -0.05997 -0.09788 -0.12902 45 1PZ -0.23311 -0.16672 0.10941 0.13178 0.13202 46 17 O 1S 0.13057 -0.01295 0.11736 0.06067 -0.10100 47 1PX 0.13999 0.02619 0.18958 0.08691 0.17799 48 1PY -0.18369 -0.01422 -0.21690 -0.05938 0.37236 49 1PZ -0.06597 0.08236 0.01215 -0.09401 -0.22533 50 18 C 1S -0.00212 0.02067 -0.01329 -0.01499 -0.01077 51 1PX 0.18378 -0.08665 0.11800 0.06398 0.20900 52 1PY -0.06605 -0.03311 0.16037 0.00558 -0.07858 53 1PZ -0.15260 0.19575 0.04746 -0.09148 -0.12980 54 19 C 1S 0.00265 -0.03514 0.03011 0.01518 -0.04807 55 1PX -0.09176 -0.12733 0.03910 0.07679 -0.00763 56 1PY -0.06819 0.35831 -0.12225 -0.02073 -0.06168 57 1PZ -0.03764 -0.05992 0.10359 0.16180 0.04027 21 22 23 24 25 O O O O O Eigenvalues -- -0.47330 -0.46955 -0.46090 -0.41807 -0.40148 1 1 C 1S -0.00896 -0.03136 -0.03571 -0.05821 -0.03137 2 1PX -0.33045 0.11559 -0.07121 0.11011 0.01745 3 1PY -0.04495 -0.13648 0.29280 0.02057 0.08336 4 1PZ 0.15655 -0.06811 -0.05139 0.24541 0.17731 5 2 C 1S 0.02547 -0.00284 -0.00849 0.00014 -0.01587 6 1PX 0.10691 -0.10256 0.11085 -0.03626 0.12297 7 1PY 0.09058 0.18409 -0.16347 0.09933 -0.15550 8 1PZ -0.06712 0.21666 0.19975 -0.17832 -0.13489 9 3 C 1S 0.00598 0.02060 0.02971 0.01018 -0.00563 10 1PX 0.04715 0.01561 0.03074 0.34144 -0.04588 11 1PY 0.01071 0.08733 -0.26147 -0.02553 -0.04803 12 1PZ -0.15329 0.18114 0.04276 0.06178 -0.13293 13 4 H 1S -0.12285 0.15587 -0.00228 -0.07872 -0.10960 14 5 C 1S 0.03007 0.01098 0.03550 -0.02068 -0.07175 15 1PX 0.01558 0.14018 0.19400 0.18673 -0.21643 16 1PY -0.10366 -0.18181 0.12595 0.00559 0.14485 17 1PZ 0.07372 -0.18420 -0.08758 0.21260 0.18033 18 6 H 1S -0.05554 -0.16506 0.10788 0.01499 0.11517 19 7 H 1S 0.12968 -0.04168 -0.18385 0.15691 0.00900 20 8 H 1S 0.17248 -0.00831 -0.18713 0.06547 0.02850 21 9 C 1S 0.02805 -0.03827 0.06446 -0.01823 0.01487 22 1PX 0.06074 0.09971 -0.15525 0.02938 -0.07707 23 1PY 0.07404 -0.09709 0.28278 -0.09754 0.03164 24 1PZ -0.03343 0.11176 -0.11470 -0.04730 -0.02948 25 10 H 1S -0.03627 -0.00960 -0.08059 0.06787 0.02019 26 11 H 1S 0.01001 0.09645 -0.11971 -0.02847 -0.04523 27 12 C 1S -0.04188 0.04486 -0.01667 0.01306 -0.05707 28 1PX 0.28280 -0.20508 -0.01159 -0.00868 0.07419 29 1PY -0.04238 -0.06412 0.01317 -0.05642 0.06670 30 1PZ -0.14196 0.04558 -0.05209 0.01096 -0.11585 31 13 H 1S 0.08755 0.00459 0.02681 0.01137 0.04946 32 14 H 1S 0.10015 -0.11966 -0.02352 -0.02394 0.02112 33 15 S 1S -0.07788 -0.13662 -0.04617 0.02471 -0.01881 34 1PX 0.21159 0.29156 0.07706 0.02433 -0.00657 35 1PY -0.04100 -0.12431 -0.13763 0.02259 0.04759 36 1PZ -0.04264 -0.00384 0.15872 0.00529 -0.02449 37 1D 0 0.04825 -0.03480 -0.02623 -0.11863 -0.06059 38 1D+1 -0.03558 -0.02735 -0.00656 -0.05365 -0.02742 39 1D-1 0.00341 -0.00574 -0.01914 -0.10874 0.02829 40 1D+2 0.03583 -0.02182 -0.01906 -0.07511 -0.07201 41 1D-2 -0.05646 -0.09646 -0.01632 0.04969 -0.08272 42 16 O 1S 0.02252 0.05699 0.11145 -0.05981 -0.01451 43 1PX 0.10672 -0.15385 0.08780 0.10879 -0.37872 44 1PY -0.22034 0.12968 -0.10578 -0.24976 0.45176 45 1PZ -0.30291 -0.03377 -0.22430 0.35929 0.32177 46 17 O 1S -0.03108 -0.08995 -0.03428 0.00649 -0.00962 47 1PX 0.35709 0.48827 0.09621 -0.01474 0.32862 48 1PY 0.12272 0.18769 -0.07889 -0.25753 0.18083 49 1PZ -0.05809 0.24633 0.37259 0.49870 0.13924 50 18 C 1S -0.06090 0.02124 -0.03023 -0.04653 0.08248 51 1PX -0.22689 0.19863 -0.01259 0.08462 -0.13826 52 1PY -0.13170 -0.05398 0.22306 -0.11885 0.18880 53 1PZ 0.21498 -0.00922 -0.09311 0.10148 0.03367 54 19 C 1S -0.01616 -0.05538 0.01021 -0.01819 0.01979 55 1PX 0.26463 -0.11537 0.15277 0.07818 0.08532 56 1PY 0.06489 0.07066 -0.27042 0.13906 0.01380 57 1PZ -0.20692 0.00699 0.13228 0.03015 0.07925 26 27 28 29 30 O O O O V Eigenvalues -- -0.39019 -0.35633 -0.32128 -0.27255 -0.07342 1 1 C 1S 0.01186 -0.02546 0.11614 -0.05544 0.04050 2 1PX -0.10654 0.04156 -0.22244 -0.13135 0.08625 3 1PY -0.00269 -0.04505 -0.01646 0.03037 -0.02654 4 1PZ -0.10485 -0.01546 -0.26963 0.01681 -0.00620 5 2 C 1S -0.01652 -0.01478 -0.02340 -0.06339 -0.05174 6 1PX -0.03201 -0.02627 0.12176 -0.07151 -0.06868 7 1PY -0.05463 -0.00858 0.07143 0.09114 0.05521 8 1PZ -0.00176 -0.00362 0.01151 -0.00864 -0.00931 9 3 C 1S -0.01467 -0.04479 -0.00540 0.01284 -0.00339 10 1PX 0.47070 -0.16361 -0.00987 0.03536 0.03780 11 1PY 0.00870 0.09482 0.04106 -0.02215 0.00661 12 1PZ 0.24874 -0.03296 0.00416 0.00433 0.02262 13 4 H 1S 0.01457 0.02495 0.01210 -0.00809 0.01053 14 5 C 1S -0.01334 -0.02145 -0.04434 0.01669 0.01156 15 1PX 0.49593 -0.16139 0.06478 0.06124 -0.03524 16 1PY 0.00471 0.01227 0.02265 -0.02016 -0.00816 17 1PZ 0.26362 -0.04132 0.11125 -0.00753 -0.04146 18 6 H 1S 0.01427 -0.00639 0.00446 -0.01399 -0.01125 19 7 H 1S -0.05589 -0.02328 0.06500 0.01588 -0.00776 20 8 H 1S -0.02582 -0.00876 -0.02214 0.00047 0.01432 21 9 C 1S 0.02511 -0.01780 0.03457 -0.14262 0.14721 22 1PX -0.00647 -0.09206 0.02603 -0.52287 0.51813 23 1PY 0.04186 -0.10797 0.03624 -0.12476 0.11414 24 1PZ -0.05310 -0.08131 -0.06558 0.40985 -0.39364 25 10 H 1S 0.00250 0.13855 0.00643 0.04329 -0.03830 26 11 H 1S -0.03254 -0.11824 -0.02893 0.05317 -0.03622 27 12 C 1S 0.00364 0.00255 -0.00895 -0.13418 -0.15432 28 1PX -0.00920 -0.09092 0.00332 -0.17639 -0.19338 29 1PY -0.03121 -0.04370 -0.03778 0.56937 0.60525 30 1PZ -0.01532 -0.11391 -0.04186 -0.25363 -0.26862 31 13 H 1S 0.02200 0.12914 0.04674 0.04385 0.04078 32 14 H 1S -0.02578 -0.12961 -0.04303 0.04950 0.04102 33 15 S 1S 0.17498 0.13475 -0.38740 -0.01962 0.01768 34 1PX -0.04500 -0.03587 0.42904 0.04070 0.00657 35 1PY 0.07234 0.02430 -0.13669 -0.01160 -0.00439 36 1PZ 0.12955 0.07812 0.02946 0.01480 -0.01883 37 1D 0 0.07419 0.02643 0.03495 0.01010 -0.00489 38 1D+1 0.02820 -0.01637 0.07951 -0.00042 0.00194 39 1D-1 0.04773 -0.00118 0.06818 0.00559 -0.01039 40 1D+2 0.08951 0.06052 -0.13044 -0.00653 0.01314 41 1D-2 -0.03644 -0.01924 0.11752 0.01453 0.00057 42 16 O 1S -0.00214 -0.00198 0.05901 0.00188 -0.00788 43 1PX 0.03817 0.23770 -0.10528 0.03847 0.02023 44 1PY 0.29739 -0.07152 -0.04961 -0.03314 -0.00393 45 1PZ 0.03659 -0.08995 0.29029 0.02266 -0.00939 46 17 O 1S 0.03961 0.01437 -0.02442 -0.00135 -0.00514 47 1PX 0.12808 0.12740 -0.41519 -0.02893 -0.00170 48 1PY 0.02987 -0.05451 0.24248 0.01008 -0.02484 49 1PZ -0.39957 -0.09478 -0.02943 -0.01190 -0.00137 50 18 C 1S -0.01677 0.01146 -0.01204 0.05430 -0.01413 51 1PX 0.04599 0.28138 0.09792 0.03965 0.02630 52 1PY 0.04872 0.29964 0.13513 -0.08488 0.03349 53 1PZ 0.05418 0.43206 0.17146 0.00969 -0.03278 54 19 C 1S -0.03613 0.03545 -0.02772 0.06593 0.01128 55 1PX 0.09211 0.19797 0.10082 0.05391 0.01808 56 1PY -0.01282 0.28648 0.03187 -0.02105 0.03889 57 1PZ 0.02974 0.44885 0.04485 -0.05977 -0.05229 31 32 33 34 35 V V V V V Eigenvalues -- -0.00742 0.01863 0.02233 0.03542 0.05049 1 1 C 1S -0.04062 -0.04268 -0.01227 -0.18821 -0.08708 2 1PX 0.05103 0.05740 -0.00004 0.28732 0.14870 3 1PY 0.01132 0.02923 0.02224 0.02784 0.03494 4 1PZ 0.09889 0.07171 0.04213 0.37136 0.20463 5 2 C 1S 0.04770 -0.04216 0.01672 -0.07159 -0.02635 6 1PX -0.15321 0.13932 -0.03596 0.18370 0.04924 7 1PY -0.08469 0.06750 -0.05907 0.11379 0.02845 8 1PZ -0.07876 0.06610 -0.05372 0.11311 0.02155 9 3 C 1S -0.01813 -0.02536 -0.06355 0.03043 -0.04770 10 1PX 0.34929 0.26422 -0.35225 -0.26913 0.04047 11 1PY 0.00179 0.04369 0.12381 -0.01806 0.06968 12 1PZ 0.18264 0.13753 -0.13996 -0.14039 0.04494 13 4 H 1S 0.00163 0.00402 0.03033 -0.04531 -0.00463 14 5 C 1S 0.01159 0.01754 0.04106 -0.00562 -0.00129 15 1PX -0.33719 -0.28681 0.40552 0.15249 -0.03585 16 1PY 0.00678 0.00024 -0.03155 -0.00317 0.00577 17 1PZ -0.17434 -0.17182 0.09667 0.09999 -0.02342 18 6 H 1S 0.00467 -0.02232 -0.02396 -0.01144 -0.01501 19 7 H 1S -0.04276 0.05152 -0.01056 -0.00341 -0.02629 20 8 H 1S 0.01866 -0.05387 0.01256 -0.01859 0.03316 21 9 C 1S 0.00291 -0.00655 -0.00980 -0.02138 -0.00342 22 1PX -0.05422 0.00615 0.04011 0.02625 0.00444 23 1PY 0.00725 -0.01702 -0.03034 -0.02816 -0.00873 24 1PZ 0.01635 -0.00430 -0.02367 0.00370 -0.00084 25 10 H 1S 0.02984 0.03390 0.07027 -0.02130 -0.03659 26 11 H 1S -0.03228 -0.03114 -0.06833 0.02303 0.03302 27 12 C 1S -0.00009 -0.00561 0.01111 -0.01340 -0.00612 28 1PX 0.02317 0.01132 -0.03819 0.02252 0.01251 29 1PY -0.02622 -0.00428 0.03861 -0.00938 -0.00365 30 1PZ 0.01077 0.00052 0.00815 -0.01096 -0.00411 31 13 H 1S -0.01998 -0.04069 -0.06579 0.00797 0.02717 32 14 H 1S 0.02086 0.04045 0.06258 -0.00536 -0.02576 33 15 S 1S 0.13748 -0.07193 -0.00968 0.20745 0.00049 34 1PX 0.52344 -0.16491 0.12119 0.35891 0.15588 35 1PY 0.02654 -0.19098 0.20242 -0.33283 0.59148 36 1PZ -0.12195 0.55900 0.06426 0.23532 0.34115 37 1D 0 0.03697 0.01649 -0.00372 -0.00723 -0.09008 38 1D+1 0.07157 -0.12839 0.00071 -0.07744 -0.07215 39 1D-1 -0.04262 0.02072 0.07809 -0.07418 0.26346 40 1D+2 0.01371 -0.04881 -0.08643 0.08802 -0.20035 41 1D-2 0.03530 0.04002 -0.02408 0.09995 -0.10782 42 16 O 1S -0.12105 0.13346 -0.04726 0.08370 -0.03532 43 1PX -0.14856 -0.05121 -0.04928 0.06758 0.13070 44 1PY 0.17291 -0.23194 0.04280 0.13299 0.04348 45 1PZ -0.25962 0.15067 -0.09755 0.09123 -0.16914 46 17 O 1S -0.04849 0.03711 0.04933 -0.09245 0.15999 47 1PX -0.19699 0.06538 -0.06561 -0.08588 -0.15947 48 1PY -0.22144 0.22279 0.06844 -0.18175 0.25095 49 1PZ -0.01880 -0.17449 0.06105 -0.24727 0.11016 50 18 C 1S 0.03780 0.00101 -0.04860 0.00795 0.00614 51 1PX -0.09897 -0.13959 -0.19572 0.02951 0.09115 52 1PY -0.02581 -0.15348 -0.28538 0.02072 0.09506 53 1PZ -0.12599 -0.23064 -0.34077 0.03296 0.13850 54 19 C 1S -0.06528 0.01879 0.05110 -0.00319 -0.00509 55 1PX 0.17898 0.10731 0.18106 -0.04644 -0.10594 56 1PY 0.09731 0.12295 0.24727 -0.09258 -0.12957 57 1PZ 0.14452 0.18700 0.42918 -0.13198 -0.19840 36 37 38 39 40 V V V V V Eigenvalues -- 0.10590 0.11329 0.12993 0.13480 0.13787 1 1 C 1S 0.08713 0.11828 -0.08790 0.15757 0.27348 2 1PX -0.24097 0.03880 0.03130 0.38850 0.20915 3 1PY 0.41590 0.06427 -0.29622 -0.03148 0.27731 4 1PZ 0.20081 -0.10390 -0.08705 -0.15756 -0.01665 5 2 C 1S 0.09573 -0.17629 0.26810 -0.00342 0.35062 6 1PX -0.17342 0.49134 -0.03388 -0.34268 0.08190 7 1PY 0.22258 0.28656 0.11089 0.21952 -0.30527 8 1PZ 0.26328 0.22728 0.43903 0.07496 0.09905 9 3 C 1S -0.19580 -0.01422 0.14798 0.01250 -0.15066 10 1PX -0.02719 0.07360 -0.01690 -0.07526 -0.03731 11 1PY 0.38757 0.10110 -0.33750 0.00155 0.27404 12 1PZ 0.14622 0.01315 0.03546 -0.05066 0.06037 13 4 H 1S -0.09879 0.02229 -0.14380 0.00365 0.00381 14 5 C 1S -0.13292 -0.00109 -0.20639 -0.10622 -0.06026 15 1PX -0.11290 -0.10608 -0.21560 0.02324 -0.03425 16 1PY 0.12860 0.04339 0.04656 0.07888 0.05753 17 1PZ 0.25071 -0.09384 0.41704 0.17937 0.07736 18 6 H 1S -0.12299 -0.06818 0.09170 -0.02787 -0.02458 19 7 H 1S -0.00677 -0.09415 0.01205 0.00202 -0.02898 20 8 H 1S 0.01662 0.08263 -0.09106 0.10697 0.05987 21 9 C 1S 0.08628 -0.00010 -0.09076 0.15621 -0.12166 22 1PX -0.05175 -0.02359 0.09316 -0.21545 0.07084 23 1PY 0.11304 0.01190 -0.13110 0.23126 -0.16393 24 1PZ -0.04313 0.01609 0.03359 -0.00130 0.04999 25 10 H 1S -0.00999 0.02388 0.01138 0.00214 -0.00387 26 11 H 1S 0.00425 -0.01452 -0.01763 -0.01931 0.01529 27 12 C 1S 0.11609 -0.08387 0.07397 -0.08829 -0.10604 28 1PX -0.16347 0.12281 -0.14067 0.14213 0.12180 29 1PY 0.02082 -0.03870 0.04259 -0.05249 0.03575 30 1PZ 0.08753 -0.07695 0.04694 -0.06568 -0.09004 31 13 H 1S -0.01258 -0.03003 -0.01404 -0.00065 0.01774 32 14 H 1S -0.00597 0.03505 0.02011 0.01745 -0.00777 33 15 S 1S 0.00733 0.05190 0.00382 -0.02226 -0.01392 34 1PX 0.00434 -0.01237 0.01295 -0.05307 -0.03632 35 1PY -0.04526 0.12949 0.08113 -0.00586 -0.06355 36 1PZ -0.04882 -0.25041 -0.00221 0.07259 0.01412 37 1D 0 0.04473 -0.03775 -0.00392 -0.03808 0.02497 38 1D+1 -0.00218 0.13676 0.01386 -0.01726 0.03245 39 1D-1 0.01668 0.13060 0.03139 -0.01795 -0.01674 40 1D+2 0.03247 0.11355 0.00496 0.00280 0.00541 41 1D-2 0.03482 -0.06096 -0.06591 0.00769 0.03507 42 16 O 1S 0.00791 0.09803 0.01486 -0.01652 -0.01171 43 1PX 0.03036 0.38387 0.05788 -0.04353 -0.12587 44 1PY -0.01621 0.23331 0.01521 -0.09943 -0.03782 45 1PZ -0.02314 0.16205 -0.05074 -0.04500 -0.04663 46 17 O 1S -0.01443 -0.00573 0.01503 0.01290 -0.00642 47 1PX 0.01510 0.00424 -0.02477 0.00834 0.02564 48 1PY -0.03231 -0.06912 0.01241 0.04201 0.00362 49 1PZ 0.01674 0.09163 0.01900 -0.01134 -0.00348 50 18 C 1S -0.03033 0.03790 -0.09429 0.20627 -0.13083 51 1PX -0.18384 0.02876 -0.11351 -0.02016 0.34566 52 1PY 0.08647 -0.08992 -0.15725 0.17424 -0.27188 53 1PZ 0.01754 -0.20807 0.04236 -0.15709 0.05063 54 19 C 1S 0.07288 -0.03422 0.01497 -0.36371 -0.04252 55 1PX -0.27479 0.14882 0.13579 0.22756 0.26966 56 1PY 0.07845 0.08409 -0.11598 0.20782 -0.19304 57 1PZ 0.04263 0.00939 0.10882 -0.20993 -0.10120 41 42 43 44 45 V V V V V Eigenvalues -- 0.15493 0.17305 0.17729 0.18668 0.19185 1 1 C 1S -0.01663 0.04931 -0.23543 0.10037 -0.32828 2 1PX -0.17293 -0.12791 -0.09624 -0.04993 -0.03002 3 1PY -0.00884 -0.11216 -0.03529 -0.16866 0.16462 4 1PZ 0.07964 0.15105 -0.05183 0.10779 -0.16794 5 2 C 1S -0.01801 0.01470 0.33469 0.12485 -0.13881 6 1PX -0.24562 0.06824 0.10586 0.03472 -0.10893 7 1PY 0.22124 -0.18540 0.03832 0.04902 -0.18088 8 1PZ -0.01374 0.12861 -0.06814 -0.04263 0.27593 9 3 C 1S 0.03714 -0.16700 0.20766 0.35536 0.09812 10 1PX -0.01695 -0.10672 0.04703 0.10045 0.10739 11 1PY -0.00328 -0.16943 -0.00385 0.24240 0.04771 12 1PZ 0.05242 0.21533 -0.07597 -0.18344 -0.18040 13 4 H 1S -0.09749 -0.06613 -0.09209 -0.12438 0.09594 14 5 C 1S 0.00639 0.16329 -0.17307 -0.24474 -0.27346 15 1PX 0.00313 -0.09649 0.00783 0.10399 0.03081 16 1PY 0.04023 -0.22651 0.09264 0.31337 0.03556 17 1PZ 0.09427 0.16360 -0.02251 -0.21008 -0.07804 18 6 H 1S -0.07403 0.06685 0.07200 -0.06802 0.19440 19 7 H 1S -0.08964 0.18757 -0.37366 -0.16333 0.40088 20 8 H 1S -0.12078 -0.27280 0.18236 -0.26674 0.44562 21 9 C 1S -0.16772 0.17940 0.04039 0.11038 0.03018 22 1PX 0.19561 -0.13760 -0.08302 -0.03352 0.02808 23 1PY -0.23530 0.24883 0.14964 0.07152 0.01254 24 1PZ 0.01932 -0.06409 -0.04433 -0.01432 -0.01728 25 10 H 1S 0.00820 0.00265 0.05961 -0.04790 -0.01637 26 11 H 1S 0.01745 -0.00758 0.06105 -0.05878 -0.02607 27 12 C 1S -0.22386 -0.15690 0.01805 -0.10707 -0.09574 28 1PX 0.36530 0.20131 0.08305 0.02010 0.10319 29 1PY -0.11253 -0.00162 0.01903 0.00532 -0.02055 30 1PZ -0.17109 -0.13346 -0.05829 -0.02188 -0.06733 31 13 H 1S -0.00033 0.00142 -0.06657 0.07199 0.00759 32 14 H 1S 0.01664 0.01061 -0.07504 0.07602 0.02667 33 15 S 1S -0.00639 0.00682 -0.00286 0.00244 0.00081 34 1PX 0.00179 0.02115 0.01730 0.00267 0.02305 35 1PY 0.00565 0.01701 -0.00711 0.01136 -0.01358 36 1PZ 0.00006 -0.01295 0.03225 -0.00246 0.00831 37 1D 0 0.05395 0.02525 -0.02963 0.02690 -0.04063 38 1D+1 -0.02819 0.00279 -0.07363 -0.00443 -0.03393 39 1D-1 -0.02133 0.00630 -0.05906 -0.04829 0.07457 40 1D+2 -0.03814 0.00828 -0.05208 -0.04467 0.06845 41 1D-2 0.01104 -0.04870 0.01060 -0.02963 0.02000 42 16 O 1S -0.01683 0.00259 -0.00501 -0.00208 -0.00146 43 1PX -0.00206 0.00755 -0.04786 -0.00412 0.00334 44 1PY -0.05212 0.02964 -0.01128 -0.00445 0.01378 45 1PZ -0.01651 -0.00380 -0.02896 -0.00104 -0.02909 46 17 O 1S 0.00260 0.00084 0.00003 0.00213 -0.00543 47 1PX 0.00273 -0.01453 -0.00856 -0.00491 -0.00901 48 1PY 0.00474 -0.00708 0.00877 0.00415 -0.01397 49 1PZ 0.00580 0.00925 -0.02573 -0.00308 -0.00269 50 18 C 1S 0.35764 0.08977 -0.28673 0.23506 0.13889 51 1PX 0.22186 0.31229 0.28058 -0.00286 0.12037 52 1PY 0.18945 -0.23241 0.04838 -0.26796 -0.10391 53 1PZ -0.28441 -0.04605 -0.20063 0.18854 -0.01859 54 19 C 1S 0.32170 -0.15050 0.22359 -0.26966 -0.00931 55 1PX 0.01199 -0.31069 -0.13042 -0.18137 -0.18633 56 1PY -0.18755 0.23312 0.38600 -0.10761 -0.05577 57 1PZ 0.10427 0.04773 -0.16259 0.18136 0.15371 46 47 48 49 50 V V V V V Eigenvalues -- 0.20067 0.20674 0.20936 0.21057 0.21227 1 1 C 1S 0.05211 0.14772 0.15328 -0.00198 0.00614 2 1PX -0.06717 -0.04233 0.01747 -0.00772 -0.02568 3 1PY -0.04682 -0.17212 -0.02184 -0.01903 0.07389 4 1PZ 0.12276 0.16045 0.11094 0.00437 -0.05132 5 2 C 1S 0.11722 -0.14316 -0.06125 -0.00751 0.07700 6 1PX -0.00503 -0.08558 -0.02685 -0.01262 0.00075 7 1PY 0.11975 -0.22211 0.05859 -0.06879 0.07094 8 1PZ 0.01949 0.20922 -0.00662 0.01709 -0.11838 9 3 C 1S -0.34383 0.12261 0.07134 0.01413 -0.06098 10 1PX 0.20914 0.07966 -0.04134 0.01266 -0.01620 11 1PY -0.07387 0.11387 0.20943 -0.01529 -0.00560 12 1PZ -0.44279 -0.17106 0.08285 -0.02567 0.02798 13 4 H 1S 0.68203 0.05636 -0.15936 0.01660 0.01598 14 5 C 1S -0.14302 -0.07728 -0.35878 0.05877 0.00867 15 1PX -0.05020 0.05361 0.06415 -0.00056 -0.00413 16 1PY -0.05691 0.26011 -0.41764 0.11256 -0.09205 17 1PZ 0.10738 -0.09316 -0.15193 0.00423 0.01989 18 6 H 1S 0.14167 -0.16101 0.64318 -0.13995 0.07101 19 7 H 1S -0.14182 0.35861 0.00303 0.05671 -0.14574 20 8 H 1S -0.16197 -0.29444 -0.16739 -0.01323 0.05704 21 9 C 1S 0.00692 -0.07737 -0.03700 -0.02775 0.02704 22 1PX -0.00770 -0.02107 -0.01588 -0.06069 0.03073 23 1PY 0.00050 0.01298 -0.03173 -0.03548 -0.00839 24 1PZ -0.01496 -0.01819 -0.02267 -0.09834 0.04590 25 10 H 1S -0.01313 0.06212 -0.01111 -0.06961 0.00179 26 11 H 1S 0.01282 0.08770 0.05427 0.13013 -0.07287 27 12 C 1S -0.01834 0.14731 0.03409 -0.04755 -0.05440 28 1PX 0.00936 0.08745 -0.06549 -0.33541 -0.02405 29 1PY -0.00955 0.07256 -0.05515 -0.31827 -0.01647 30 1PZ -0.02409 0.02326 -0.06928 -0.42773 0.01871 31 13 H 1S -0.00898 -0.06945 -0.10442 -0.44341 0.05227 32 14 H 1S 0.01994 -0.21606 0.06930 0.54973 0.05899 33 15 S 1S 0.00620 -0.00916 0.00093 -0.00178 -0.05720 34 1PX 0.00375 0.01994 -0.01546 0.00604 0.06158 35 1PY -0.00526 0.00934 0.00175 0.00101 -0.02043 36 1PZ -0.00650 -0.00910 -0.00783 0.00051 0.01684 37 1D 0 0.04803 0.09872 0.14600 -0.01733 -0.09891 38 1D+1 -0.02415 -0.03230 0.07738 -0.02402 -0.40829 39 1D-1 -0.00993 0.06031 0.07278 -0.01949 0.02264 40 1D+2 -0.05486 0.18844 0.02713 0.01276 0.57349 41 1D-2 0.04113 -0.24779 0.01051 -0.04267 -0.57101 42 16 O 1S 0.00094 -0.00032 0.00354 -0.00454 0.00964 43 1PX 0.00911 -0.01682 0.00871 -0.00960 -0.08632 44 1PY -0.00278 -0.00780 -0.01774 -0.00022 -0.05570 45 1PZ -0.01445 0.02327 0.01642 -0.00389 0.06832 46 17 O 1S -0.00336 0.00611 0.00215 0.00067 0.01550 47 1PX 0.01012 -0.06072 0.01410 -0.01221 -0.18553 48 1PY -0.00812 -0.00706 -0.00641 0.00143 0.01913 49 1PZ -0.00044 0.04119 0.03471 -0.00312 0.04327 50 18 C 1S 0.02669 -0.19914 -0.03234 -0.05194 0.05072 51 1PX 0.02221 0.04594 -0.04080 0.06065 -0.01172 52 1PY -0.02350 0.15956 0.09997 0.06155 -0.03172 53 1PZ -0.00712 -0.14817 -0.03538 0.04558 0.03892 54 19 C 1S 0.00412 0.15875 0.03453 0.02802 -0.03309 55 1PX -0.04210 0.13267 0.09407 0.00443 -0.01290 56 1PY -0.00408 0.14970 0.00816 0.02452 -0.04976 57 1PZ 0.00876 -0.17039 -0.07315 -0.03813 0.04754 51 52 53 54 55 V V V V V Eigenvalues -- 0.21760 0.21842 0.22183 0.23191 0.23606 1 1 C 1S -0.08101 -0.10937 0.02437 -0.00282 0.07563 2 1PX 0.05276 0.08455 -0.02076 0.01090 -0.06202 3 1PY -0.00142 -0.01570 -0.02794 0.02005 -0.09761 4 1PZ -0.01380 0.03994 0.03216 -0.02369 0.01167 5 2 C 1S 0.03912 0.05041 -0.02797 0.01138 0.02312 6 1PX 0.00220 -0.00922 -0.01025 -0.00126 -0.01878 7 1PY 0.02336 -0.00136 -0.05333 0.03501 -0.02685 8 1PZ -0.04740 -0.06358 0.05909 -0.03653 -0.01044 9 3 C 1S 0.00468 0.01237 0.01606 -0.01034 0.02841 10 1PX -0.01174 -0.00394 0.01021 -0.00301 0.01110 11 1PY -0.05080 -0.05759 0.02094 -0.00616 0.00446 12 1PZ 0.00589 -0.01372 -0.01972 0.00977 0.00047 13 4 H 1S -0.00461 0.00767 0.00379 0.00000 -0.01403 14 5 C 1S 0.04538 0.05378 -0.02633 0.01033 -0.00419 15 1PX -0.00536 -0.00164 0.00630 -0.00220 0.00479 16 1PY 0.02035 0.04622 0.01879 -0.01340 0.02210 17 1PZ 0.02262 0.01887 -0.01375 0.00487 -0.00820 18 6 H 1S -0.05015 -0.07583 0.00423 0.00299 -0.01260 19 7 H 1S -0.05755 -0.05449 0.07034 -0.03866 -0.00421 20 8 H 1S 0.07071 0.06165 -0.05013 0.01855 -0.10564 21 9 C 1S -0.05817 0.05252 -0.12114 -0.47466 0.04182 22 1PX -0.26152 0.14828 0.02477 0.03875 -0.00929 23 1PY -0.18539 0.13709 0.10713 0.38226 -0.04300 24 1PZ -0.44138 0.25782 0.01651 -0.13106 0.00645 25 10 H 1S -0.36326 0.21572 0.18621 0.57811 -0.06003 26 11 H 1S 0.50204 -0.30296 0.06418 0.41079 -0.02934 27 12 C 1S -0.06233 -0.02000 -0.45464 0.08247 -0.01249 28 1PX 0.02657 -0.04448 -0.21901 0.04485 -0.00804 29 1PY 0.03858 -0.03794 -0.11837 0.02900 -0.00509 30 1PZ 0.10881 -0.04101 0.32580 -0.06781 0.00809 31 13 H 1S 0.14761 -0.03060 0.55020 -0.10110 0.01279 32 14 H 1S -0.02276 0.07276 0.41696 -0.07788 0.01322 33 15 S 1S -0.00680 -0.00375 0.00384 -0.00394 -0.01285 34 1PX -0.00326 -0.01571 -0.00046 0.00023 -0.00217 35 1PY -0.00804 -0.00920 0.00289 0.00138 0.03654 36 1PZ 0.01775 0.03175 -0.00405 0.00086 -0.03203 37 1D 0 0.38236 0.66629 -0.03713 -0.04747 -0.35025 38 1D+1 0.06034 0.13139 0.02027 -0.03899 -0.28298 39 1D-1 0.22080 0.38735 -0.02976 0.05267 0.41256 40 1D+2 0.13937 0.17108 -0.03992 0.05490 0.39682 41 1D-2 0.00632 0.08953 -0.00787 0.05621 0.63711 42 16 O 1S 0.00855 0.01030 -0.00199 -0.00010 -0.01291 43 1PX -0.04333 -0.06832 0.00881 -0.00978 -0.06308 44 1PY -0.03892 -0.06188 0.00913 -0.00366 0.02823 45 1PZ 0.04394 0.06242 -0.00821 -0.00211 -0.05310 46 17 O 1S 0.00490 0.00612 -0.00157 -0.00007 0.00893 47 1PX 0.00559 0.02978 0.00156 -0.00088 0.05766 48 1PY -0.01993 -0.03594 0.00012 0.00186 0.00570 49 1PZ 0.08219 0.13511 -0.01161 0.00338 0.06019 50 18 C 1S 0.02883 -0.00563 -0.12266 0.10179 -0.02674 51 1PX -0.01968 0.02505 0.04985 -0.04836 0.01544 52 1PY -0.04973 0.00670 0.08694 -0.06721 0.01362 53 1PZ -0.00450 0.03137 -0.10015 0.08477 -0.01641 54 19 C 1S -0.03958 -0.00481 0.09011 -0.10277 0.02092 55 1PX 0.00127 -0.05663 0.03613 -0.03395 0.02485 56 1PY 0.02611 -0.00932 0.08028 -0.12078 0.02914 57 1PZ 0.08506 -0.05312 -0.08379 0.08145 -0.01140 56 57 V V Eigenvalues -- 0.23950 0.27404 1 1 C 1S -0.08596 0.04718 2 1PX -0.00214 -0.02440 3 1PY -0.00367 -0.00891 4 1PZ 0.11252 -0.04747 5 2 C 1S 0.06773 0.02354 6 1PX -0.06023 -0.02702 7 1PY 0.01027 -0.00286 8 1PZ -0.06774 -0.02601 9 3 C 1S -0.00558 0.00221 10 1PX 0.00358 0.00167 11 1PY -0.01516 0.00618 12 1PZ -0.02949 0.01109 13 4 H 1S 0.02350 -0.00593 14 5 C 1S -0.00003 0.00324 15 1PX 0.00602 0.00148 16 1PY 0.00718 -0.00251 17 1PZ 0.01285 -0.00093 18 6 H 1S -0.00489 0.00013 19 7 H 1S -0.05375 -0.01052 20 8 H 1S -0.00546 -0.00986 21 9 C 1S 0.00801 0.00445 22 1PX 0.00535 -0.00237 23 1PY -0.00144 -0.00321 24 1PZ -0.00032 0.00032 25 10 H 1S -0.00518 -0.00720 26 11 H 1S -0.00715 -0.00184 27 12 C 1S -0.00567 0.00093 28 1PX 0.00583 -0.00051 29 1PY -0.00399 0.00036 30 1PZ -0.00825 -0.00031 31 13 H 1S -0.00297 -0.00066 32 14 H 1S 0.00421 -0.00016 33 15 S 1S -0.01329 0.06562 34 1PX -0.00046 -0.01285 35 1PY -0.06049 -0.22768 36 1PZ 0.11802 -0.09310 37 1D 0 -0.39071 -0.18076 38 1D+1 0.78500 -0.16293 39 1D-1 0.19626 0.65215 40 1D+2 0.27358 -0.46052 41 1D-2 -0.15165 -0.29664 42 16 O 1S 0.02019 0.01834 43 1PX -0.09458 -0.04395 44 1PY -0.15199 -0.08273 45 1PZ 0.02344 0.02851 46 17 O 1S 0.00316 -0.13271 47 1PX 0.01930 0.04545 48 1PY 0.03199 -0.30899 49 1PZ -0.03648 -0.13244 50 18 C 1S 0.01491 0.00132 51 1PX 0.01477 -0.00140 52 1PY 0.00368 0.00243 53 1PZ 0.00353 0.00201 54 19 C 1S 0.02347 -0.00585 55 1PX -0.04223 0.00994 56 1PY 0.00339 0.00385 57 1PZ 0.01519 -0.00111 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12859 2 1PX -0.05668 1.09116 3 1PY -0.04852 0.02268 1.06894 4 1PZ -0.01110 0.02485 -0.04071 1.14762 5 2 C 1S -0.03327 0.02283 -0.02220 0.02487 1.10012 6 1PX 0.03739 -0.05661 0.00256 -0.05042 0.07715 7 1PY 0.01297 -0.02758 -0.02220 -0.04090 0.07716 8 1PZ -0.00333 -0.02902 -0.03641 -0.05085 -0.01664 9 3 C 1S 0.22446 -0.03500 0.43824 0.15351 0.00073 10 1PX 0.01899 0.15830 0.05401 0.08783 -0.01782 11 1PY -0.40788 0.05817 -0.62909 -0.26065 0.00041 12 1PZ -0.13638 0.06507 -0.20134 0.03500 0.00387 13 4 H 1S -0.01773 0.00564 -0.03024 -0.01741 0.04458 14 5 C 1S -0.00542 -0.00251 -0.01047 0.01041 0.22943 15 1PX 0.01143 -0.05261 0.02120 -0.03741 0.15049 16 1PY 0.01643 -0.00190 0.03039 0.01483 -0.15119 17 1PZ 0.00549 -0.02542 -0.01911 -0.01371 -0.38491 18 6 H 1S 0.04427 -0.00143 0.07765 0.02804 -0.02020 19 7 H 1S 0.01220 -0.00139 0.00435 0.00002 0.56390 20 8 H 1S 0.54270 -0.24667 -0.54538 0.54272 0.01457 21 9 C 1S -0.00842 -0.02171 0.01861 -0.01046 0.03961 22 1PX 0.03496 0.02253 0.00581 -0.02756 0.03929 23 1PY -0.01054 -0.04179 0.01387 -0.00387 0.04604 24 1PZ -0.01099 0.00551 -0.01540 0.00885 -0.05034 25 10 H 1S -0.00026 0.01665 0.00220 0.01063 -0.01066 26 11 H 1S 0.00764 0.00508 -0.00737 -0.01452 -0.00603 27 12 C 1S 0.03717 0.07009 -0.01363 -0.01707 -0.01294 28 1PX -0.01335 -0.02764 -0.00134 0.01219 0.02699 29 1PY -0.05458 -0.09774 0.03145 0.01303 -0.01943 30 1PZ 0.04414 0.08278 -0.02045 -0.01621 -0.00299 31 13 H 1S -0.00739 -0.01907 0.00191 -0.00115 0.00220 32 14 H 1S -0.00953 -0.01281 0.00465 0.00929 0.00817 33 15 S 1S 0.07490 -0.10631 -0.00688 -0.16612 0.04360 34 1PX 0.25014 -0.21047 -0.01989 -0.43555 -0.00492 35 1PY -0.01939 0.02944 0.10247 0.03896 0.03705 36 1PZ 0.29758 -0.36420 -0.01949 -0.40342 -0.01868 37 1D 0 0.07268 -0.11344 -0.01296 -0.09305 -0.01339 38 1D+1 0.07759 -0.06194 -0.00268 -0.13588 -0.00728 39 1D-1 0.02767 -0.03781 0.05511 -0.04635 0.00355 40 1D+2 0.01127 0.01029 -0.01616 -0.04183 0.00830 41 1D-2 0.02829 -0.03630 0.01412 -0.05204 0.00162 42 16 O 1S 0.01853 -0.03555 -0.01406 -0.02635 0.06341 43 1PX -0.01742 0.00058 0.01194 0.00655 0.28637 44 1PY 0.02137 -0.01515 0.00922 -0.06214 0.13410 45 1PZ -0.02194 0.01084 -0.00577 0.04374 0.16544 46 17 O 1S 0.00753 -0.01284 0.01833 -0.00244 0.00079 47 1PX -0.09162 0.08543 -0.00369 0.15042 0.00417 48 1PY 0.01131 -0.01948 0.01742 0.02226 -0.00398 49 1PZ -0.10119 0.11366 0.02284 0.13773 -0.00918 50 18 C 1S -0.01288 -0.02478 -0.00360 0.01587 0.25549 51 1PX 0.00789 -0.00606 -0.01661 -0.02188 -0.26931 52 1PY 0.02180 0.01069 -0.00261 -0.05276 0.33535 53 1PZ -0.00366 -0.04571 -0.01068 -0.02571 -0.11081 54 19 C 1S 0.24089 0.45635 -0.07209 -0.14785 -0.00775 55 1PX -0.39776 -0.53058 0.12294 0.26861 -0.01534 56 1PY 0.03537 0.09206 0.10422 0.02865 -0.01325 57 1PZ 0.15821 0.35496 -0.01352 0.07246 -0.00923 6 7 8 9 10 6 1PX 0.83154 7 1PY -0.03597 0.96082 8 1PZ -0.07884 -0.08904 0.93946 9 3 C 1S -0.00407 0.00337 -0.00775 1.11307 10 1PX 0.00747 0.01046 -0.00938 -0.03044 1.01394 11 1PY 0.01009 -0.00023 -0.02140 0.01828 -0.00420 12 1PZ 0.00573 0.02697 0.02282 0.07124 -0.02369 13 4 H 1S -0.02318 0.02888 0.07231 0.58526 -0.33106 14 5 C 1S -0.17380 0.15910 0.39795 0.32459 0.17592 15 1PX 0.04620 0.12174 0.29166 -0.15583 0.73206 16 1PY 0.09319 -0.01020 -0.20638 -0.35782 -0.19475 17 1PZ 0.28353 -0.23561 -0.48652 0.32232 0.47204 18 6 H 1S 0.01451 -0.00294 -0.01771 -0.01997 -0.01124 19 7 H 1S 0.23499 0.55725 -0.52086 0.03484 0.02032 20 8 H 1S -0.00279 -0.00432 0.00287 -0.00282 0.00384 21 9 C 1S 0.04919 -0.04839 0.01244 0.01592 -0.00599 22 1PX 0.03736 -0.03918 -0.00335 -0.01669 0.00265 23 1PY 0.05637 -0.05594 0.01331 0.01750 -0.01044 24 1PZ -0.06366 0.05382 -0.01040 -0.00782 0.00534 25 10 H 1S -0.00661 0.01242 -0.00101 0.00117 0.00061 26 11 H 1S -0.01498 0.00695 -0.00414 -0.00284 0.00475 27 12 C 1S -0.01915 0.00691 0.00760 0.00250 0.01000 28 1PX 0.00932 -0.02592 0.00605 -0.00937 -0.01365 29 1PY 0.02273 0.00710 -0.01356 0.01049 -0.00357 30 1PZ -0.02270 0.00979 0.00252 0.00328 0.01093 31 13 H 1S 0.01276 -0.00039 0.00772 -0.00602 -0.00671 32 14 H 1S 0.00250 -0.01595 -0.00582 0.00422 0.00090 33 15 S 1S -0.07691 -0.04113 -0.05416 -0.01103 0.03179 34 1PX 0.05359 0.05291 0.02374 0.00816 -0.02808 35 1PY -0.01010 -0.00247 -0.01863 0.02923 -0.02074 36 1PZ -0.03142 -0.03079 0.00089 0.01310 -0.02045 37 1D 0 0.02276 0.01426 0.01031 -0.00192 -0.01671 38 1D+1 0.01249 0.01244 0.00757 -0.00198 -0.01081 39 1D-1 -0.02889 -0.02084 -0.01224 0.02085 -0.00977 40 1D+2 -0.03154 -0.02389 -0.01404 -0.01456 0.01358 41 1D-2 0.00476 0.00433 0.00242 0.00299 -0.00223 42 16 O 1S -0.21269 -0.11906 -0.10916 -0.00568 0.01435 43 1PX -0.45208 -0.34220 -0.30730 -0.00887 0.05516 44 1PY -0.27750 -0.02141 -0.12384 -0.00390 0.04961 45 1PZ -0.34065 -0.17242 -0.04939 -0.02797 0.07586 46 17 O 1S 0.00194 -0.00068 0.00244 0.01208 -0.00875 47 1PX -0.03392 -0.02492 -0.01577 -0.00410 0.02655 48 1PY -0.01732 -0.00987 0.00430 0.02385 -0.01115 49 1PZ 0.04495 0.02463 0.01817 0.02571 -0.00109 50 18 C 1S 0.31049 -0.36232 0.08698 -0.01698 -0.03917 51 1PX -0.14731 0.35461 -0.04433 -0.00873 0.01482 52 1PY 0.42120 -0.31604 0.15235 -0.02614 -0.06756 53 1PZ -0.06728 0.18215 0.11598 -0.03712 -0.01571 54 19 C 1S -0.01800 0.01086 -0.01311 -0.00054 0.00506 55 1PX 0.01874 0.03205 -0.00536 -0.00425 -0.02497 56 1PY -0.00465 0.01121 0.00063 0.00354 0.01829 57 1PZ 0.03398 -0.00013 0.01138 0.00504 0.00045 11 12 13 14 15 11 1PY 0.93824 12 1PZ 0.00152 1.04093 13 4 H 1S 0.14783 0.69768 0.84748 14 5 C 1S 0.34484 -0.32672 -0.01828 1.13346 15 1PX -0.21447 0.47657 0.00562 0.01168 1.02162 16 1PY -0.21675 0.30300 0.01775 0.06540 -0.00395 17 1PZ 0.33414 -0.02263 -0.00985 -0.01627 0.00455 18 6 H 1S 0.00212 0.01385 -0.00756 0.58107 -0.02853 19 7 H 1S 0.03044 -0.02845 -0.01371 -0.02162 -0.01397 20 8 H 1S -0.00220 0.00469 -0.01114 0.03556 -0.02501 21 9 C 1S -0.02479 -0.01498 -0.00559 -0.00097 0.01015 22 1PX 0.01943 0.00712 0.00222 -0.01589 -0.01835 23 1PY -0.02689 -0.01706 -0.00607 0.00387 0.01864 24 1PZ 0.01516 0.01062 0.00604 0.01127 0.00161 25 10 H 1S -0.00255 -0.00181 -0.00168 -0.00455 -0.00734 26 11 H 1S 0.00579 0.00574 0.00434 0.00437 0.00234 27 12 C 1S 0.00073 0.00469 0.00711 0.01851 -0.00033 28 1PX 0.00732 0.00066 -0.00299 -0.02592 -0.00907 29 1PY -0.01765 -0.01281 -0.01079 -0.00010 0.01365 30 1PZ -0.00036 0.00557 0.00674 0.01098 -0.00914 31 13 H 1S 0.00909 0.00057 0.00149 -0.00075 0.00470 32 14 H 1S -0.00894 -0.00272 -0.00339 -0.00210 -0.00011 33 15 S 1S 0.00996 0.02169 0.01500 0.00078 0.01350 34 1PX 0.00686 -0.01626 0.02004 -0.01491 0.06875 35 1PY -0.03305 -0.04467 -0.01030 -0.00471 -0.06324 36 1PZ -0.01258 -0.01467 0.01818 -0.01083 0.06813 37 1D 0 -0.00015 -0.00600 0.00455 0.00391 0.02840 38 1D+1 0.00360 -0.00789 0.00379 -0.00486 0.01712 39 1D-1 -0.03421 -0.02285 -0.00633 -0.00382 -0.00763 40 1D+2 0.01716 0.02030 0.00924 0.00966 0.02521 41 1D-2 -0.00555 -0.00482 0.00092 -0.00437 0.01385 42 16 O 1S 0.00228 0.01396 0.00575 0.00329 0.03454 43 1PX -0.00219 0.03780 0.00577 0.01968 0.01203 44 1PY 0.00781 0.02552 -0.00077 -0.03068 -0.02472 45 1PZ 0.01633 0.05271 0.00054 -0.05858 -0.04672 46 17 O 1S -0.01477 -0.01412 -0.00349 -0.00171 -0.01189 47 1PX -0.00430 0.01701 -0.00747 0.00426 -0.03022 48 1PY -0.03258 -0.02072 -0.00906 -0.00452 -0.02415 49 1PZ -0.03525 -0.01899 -0.01510 0.00322 -0.05123 50 18 C 1S 0.00921 -0.00857 0.00488 -0.00939 -0.00248 51 1PX 0.02921 0.01384 0.00464 0.00177 0.00046 52 1PY 0.03845 -0.01419 0.00967 -0.01367 0.01557 53 1PZ 0.06643 0.01381 0.01756 -0.00024 0.02539 54 19 C 1S -0.00273 0.00452 0.02437 -0.01626 -0.04532 55 1PX -0.00223 -0.02102 -0.03960 -0.00997 0.03928 56 1PY -0.01224 -0.01516 -0.00652 -0.02702 -0.03363 57 1PZ -0.01419 -0.01409 -0.00191 -0.02768 -0.06478 16 17 18 19 20 16 1PY 1.07534 17 1PZ 0.01897 1.00665 18 6 H 1S 0.77759 0.12102 0.83705 19 7 H 1S 0.01197 0.02750 -0.00619 0.85121 20 8 H 1S -0.03169 0.02344 -0.00871 0.00887 0.81041 21 9 C 1S 0.00199 0.01246 0.00740 -0.00762 -0.01225 22 1PX 0.01419 0.01666 0.00748 0.00769 -0.00027 23 1PY -0.00128 0.01129 0.00691 -0.01094 -0.01930 24 1PZ -0.01011 -0.02462 -0.01075 0.00164 0.01134 25 10 H 1S 0.00285 0.00371 0.00088 0.00344 0.00836 26 11 H 1S -0.00302 -0.00916 -0.00258 0.00320 0.00727 27 12 C 1S -0.01290 -0.03314 -0.00548 -0.01103 -0.00243 28 1PX 0.01333 0.03737 0.00570 0.00887 0.01086 29 1PY 0.00493 0.01384 0.00464 0.01089 -0.01154 30 1PZ -0.00883 -0.02638 -0.00413 -0.01312 0.00135 31 13 H 1S -0.00066 0.00255 -0.00108 0.00747 0.00080 32 14 H 1S 0.00263 0.00635 0.00387 0.00630 0.00360 33 15 S 1S -0.00235 -0.00152 0.00502 0.01370 0.00043 34 1PX 0.00420 0.04247 0.00062 0.06007 -0.02849 35 1PY -0.00178 -0.00793 0.00917 0.04957 -0.03116 36 1PZ 0.00942 0.05235 0.01063 -0.04698 0.02151 37 1D 0 -0.00104 0.00231 -0.00177 -0.00437 0.01708 38 1D+1 0.00120 0.01052 -0.00062 0.00058 -0.01611 39 1D-1 0.00530 0.00487 0.00723 -0.01718 -0.02923 40 1D+2 -0.00387 -0.01164 -0.00293 -0.01923 -0.01005 41 1D-2 0.00198 0.00924 0.00144 0.01493 -0.00865 42 16 O 1S 0.00147 0.00347 0.00951 -0.00753 0.01157 43 1PX 0.00256 -0.02013 0.02011 -0.01516 -0.01297 44 1PY 0.01091 0.03265 0.01081 0.00095 -0.03498 45 1PZ 0.02471 0.06271 0.02811 -0.00450 0.03465 46 17 O 1S 0.00109 0.00234 0.00290 0.00211 -0.00093 47 1PX -0.00049 -0.01917 0.00087 -0.02499 0.01627 48 1PY 0.00456 0.00943 0.00639 -0.02085 0.01352 49 1PZ -0.00183 -0.02412 0.00094 0.02107 -0.01805 50 18 C 1S 0.00811 0.01786 0.02780 -0.01506 0.03936 51 1PX -0.00459 -0.01887 -0.02995 0.02252 -0.02225 52 1PY 0.00566 0.03177 0.02134 -0.02191 -0.03984 53 1PZ -0.02308 -0.00249 -0.02223 0.00371 0.02250 54 19 C 1S 0.01256 -0.01390 0.00856 0.03838 0.00492 55 1PX 0.00160 0.05518 -0.00007 0.01981 -0.00210 56 1PY 0.01514 0.03106 0.01276 0.03484 -0.00598 57 1PZ 0.02017 0.01968 0.00981 -0.03308 0.01030 21 22 23 24 25 21 9 C 1S 1.18186 22 1PX 0.07571 0.99779 23 1PY -0.03336 0.05814 1.02860 24 1PZ -0.03281 0.04697 0.03585 1.07972 25 10 H 1S 0.56167 -0.27270 -0.68188 -0.32428 0.84538 26 11 H 1S 0.56124 0.37253 -0.03510 0.71420 0.00362 27 12 C 1S 0.03927 0.17056 0.03083 -0.12497 -0.00954 28 1PX 0.06720 0.18220 0.05949 -0.14987 -0.01837 29 1PY -0.18886 -0.62108 -0.15168 0.48491 0.04290 30 1PZ 0.07985 0.28723 0.06364 -0.21457 -0.02305 31 13 H 1S -0.00972 -0.04462 -0.01070 0.02667 0.01344 32 14 H 1S -0.00969 -0.04319 -0.00366 0.03653 -0.00368 33 15 S 1S -0.00114 -0.01283 -0.00026 0.00749 0.00684 34 1PX 0.01121 0.00886 0.01783 -0.00057 -0.00900 35 1PY 0.00082 0.00163 0.00229 0.00096 -0.00151 36 1PZ 0.01547 -0.01117 0.02777 -0.00208 -0.00247 37 1D 0 0.00532 -0.00276 0.00805 -0.00010 -0.00264 38 1D+1 0.00374 0.00785 0.00285 -0.00336 -0.00326 39 1D-1 0.00652 -0.00170 0.00663 -0.00394 -0.00050 40 1D+2 -0.00511 -0.00107 -0.00799 0.00386 0.00279 41 1D-2 0.00196 -0.00205 0.00064 0.00059 -0.00029 42 16 O 1S 0.00458 -0.00314 0.00552 -0.00508 0.00195 43 1PX -0.00924 -0.03178 -0.01185 0.01438 0.01717 44 1PY 0.00639 0.01152 0.00439 -0.01109 -0.00113 45 1PZ 0.00424 -0.01110 0.00411 -0.00477 0.00632 46 17 O 1S 0.00066 0.00040 0.00436 -0.00026 0.00035 47 1PX -0.00618 -0.00606 -0.00155 0.00194 0.00872 48 1PY 0.00833 0.00496 0.01142 -0.00841 -0.00566 49 1PZ -0.00664 0.00662 -0.00501 0.00089 0.00172 50 18 C 1S -0.02049 -0.01320 -0.02570 0.02186 0.02260 51 1PX -0.00883 -0.04559 -0.00797 -0.00126 0.03471 52 1PY 0.01570 -0.01713 -0.00434 -0.02652 0.03099 53 1PZ -0.00544 0.01778 -0.04050 -0.04408 0.08096 54 19 C 1S 0.24400 -0.32053 0.38981 -0.04325 -0.01106 55 1PX 0.24997 -0.08368 0.34967 -0.07967 -0.03380 56 1PY -0.37333 0.33792 -0.42369 0.14695 0.00354 57 1PZ 0.09007 -0.06007 0.15683 0.08613 -0.03308 26 27 28 29 30 26 11 H 1S 0.86071 27 12 C 1S -0.00869 1.17742 28 1PX -0.01665 0.05952 0.98681 29 1PY 0.04927 -0.04741 0.06317 0.96465 30 1PZ -0.01472 -0.01044 0.04220 0.05801 1.06039 31 13 H 1S -0.00369 0.56250 -0.04356 -0.20489 -0.77752 32 14 H 1S 0.01273 0.56266 0.61473 0.45914 0.24954 33 15 S 1S -0.00301 0.00909 -0.00569 -0.00979 0.01139 34 1PX 0.01144 -0.00011 -0.01436 0.01238 -0.00655 35 1PY 0.00022 0.00049 0.00316 -0.00335 0.00261 36 1PZ -0.00194 -0.00394 -0.00958 0.01361 -0.01479 37 1D 0 0.00060 -0.00311 -0.00125 0.00551 -0.00547 38 1D+1 0.00285 0.00131 -0.00136 -0.00134 0.00117 39 1D-1 -0.00156 -0.00221 -0.00184 0.00710 -0.00464 40 1D+2 0.00035 0.00566 -0.00126 -0.00735 0.00831 41 1D-2 0.00003 -0.00017 -0.00334 0.00386 -0.00181 42 16 O 1S -0.00429 0.00171 -0.00715 0.00832 -0.00023 43 1PX -0.01349 0.02079 -0.01904 -0.00311 0.02707 44 1PY -0.00020 0.00053 -0.00428 0.00742 -0.00155 45 1PZ -0.00991 0.00848 -0.01765 0.01676 0.00454 46 17 O 1S 0.00030 -0.00125 0.00100 0.00082 -0.00190 47 1PX -0.00312 0.00033 0.00450 -0.00436 0.00308 48 1PY -0.00154 -0.00708 0.00005 0.01366 -0.01140 49 1PZ 0.00242 -0.00207 0.00756 -0.00463 0.00072 50 18 C 1S 0.01990 0.24561 -0.43971 0.11790 0.20545 51 1PX -0.04389 0.40344 -0.48152 0.06185 0.34882 52 1PY -0.06180 -0.05696 0.06759 0.11366 -0.02840 53 1PZ -0.04984 -0.21290 0.32951 -0.01908 -0.06526 54 19 C 1S -0.01417 -0.02187 0.00682 0.03081 -0.02702 55 1PX -0.00171 -0.00720 -0.01305 -0.01153 -0.01450 56 1PY 0.04053 0.00283 0.02248 -0.05457 -0.01374 57 1PZ 0.02027 -0.00086 -0.02514 0.00346 -0.03983 31 32 33 34 35 31 13 H 1S 0.85784 32 14 H 1S -0.00557 0.86720 33 15 S 1S -0.00277 -0.00056 1.84159 34 1PX 0.01029 -0.01087 -0.30819 1.04061 35 1PY -0.00368 0.00355 0.11808 -0.09280 0.74705 36 1PZ 0.01456 -0.01236 0.06550 0.02029 -0.01256 37 1D 0 0.00391 -0.00264 0.00180 0.02852 0.03003 38 1D+1 0.00055 -0.00182 -0.03179 0.02260 -0.02662 39 1D-1 0.00274 -0.00133 -0.02840 0.03125 -0.11925 40 1D+2 -0.00295 0.00089 0.08949 -0.08933 0.10614 41 1D-2 0.00178 -0.00189 -0.05520 0.02666 0.03776 42 16 O 1S 0.00400 -0.00304 0.00449 0.13260 0.15773 43 1PX -0.00433 -0.00038 -0.05287 0.06395 -0.25642 44 1PY -0.00047 0.00082 -0.16587 -0.38361 -0.21050 45 1PZ 0.00042 -0.00165 0.03916 0.32651 0.35217 46 17 O 1S 0.00099 -0.00030 0.07889 0.06307 -0.31728 47 1PX -0.00198 0.00282 0.07276 0.38796 0.21440 48 1PY 0.00606 -0.00203 0.22324 0.33346 -0.47256 49 1PZ -0.00404 0.00441 0.09894 0.08702 -0.47629 50 18 C 1S -0.01230 -0.01312 -0.00756 -0.02077 0.00318 51 1PX -0.03615 -0.02354 -0.00097 0.05225 -0.02564 52 1PY -0.00366 0.01262 -0.01566 0.01435 -0.01168 53 1PZ -0.00122 0.02757 -0.00432 0.06270 -0.02761 54 19 C 1S 0.02435 0.01956 0.01529 0.01979 0.00110 55 1PX 0.04503 -0.02984 -0.00295 -0.05821 0.00458 56 1PY 0.05722 -0.02918 0.02124 -0.02149 0.01153 57 1PZ 0.05558 -0.07885 0.04080 -0.07600 0.00815 36 37 38 39 40 36 1PZ 0.79826 37 1D 0 0.03745 0.06522 38 1D+1 0.09202 0.02591 0.03793 39 1D-1 -0.04595 0.03205 0.02099 0.07888 40 1D+2 0.06919 0.04647 -0.00327 -0.00723 0.10194 41 1D-2 -0.00769 0.00228 0.02381 -0.01083 -0.03457 42 16 O 1S -0.13859 0.00011 0.00118 -0.04085 -0.04591 43 1PX 0.13461 0.03663 -0.02179 0.04589 0.14097 44 1PY 0.36474 0.00282 0.07792 0.15811 0.00029 45 1PZ -0.06935 -0.12577 -0.00819 -0.03139 -0.18095 46 17 O 1S -0.15717 -0.01814 -0.00577 0.04661 -0.05801 47 1PX 0.04934 -0.02271 -0.14388 -0.06312 0.16039 48 1PY -0.50563 0.04016 -0.00258 0.24831 -0.11490 49 1PZ 0.25113 -0.26138 -0.05805 -0.14440 -0.22978 50 18 C 1S 0.00258 -0.00267 -0.00108 0.00376 -0.00534 51 1PX 0.05672 0.01647 0.00658 0.00623 -0.00316 52 1PY 0.07275 0.01371 0.01310 0.01912 -0.01612 53 1PZ 0.08277 0.02132 0.00502 0.01139 -0.00648 54 19 C 1S -0.01168 -0.01385 0.00807 -0.00637 0.01588 55 1PX 0.02654 0.01696 -0.03136 0.01246 -0.02446 56 1PY 0.00080 -0.00637 -0.00759 0.00287 0.00666 57 1PZ 0.00857 -0.01260 -0.01401 0.00167 0.00939 41 42 43 44 45 41 1D-2 0.08252 42 16 O 1S 0.02815 1.89028 43 1PX 0.02107 -0.10369 1.49903 44 1PY -0.15549 0.04953 -0.25133 1.57008 45 1PZ 0.13736 -0.17991 -0.14928 0.10434 1.62407 46 17 O 1S -0.01060 0.01543 -0.03750 0.02616 0.05180 47 1PX -0.30873 -0.06604 -0.01494 0.13793 -0.14784 48 1PY -0.06918 -0.03244 -0.04064 0.19542 -0.00441 49 1PZ -0.01766 0.08014 -0.06767 -0.07563 0.08973 50 18 C 1S -0.00980 0.00927 -0.04662 0.04019 -0.00551 51 1PX 0.01400 0.01471 0.02334 -0.01373 0.01462 52 1PY -0.00272 0.04026 -0.04825 0.04540 0.01361 53 1PZ 0.01283 0.02548 0.01031 -0.00655 0.01497 54 19 C 1S -0.00217 -0.00918 -0.01217 0.01494 -0.02700 55 1PX 0.00442 0.01980 0.07021 -0.01918 0.04940 56 1PY 0.00207 0.00661 0.05514 0.00351 0.01731 57 1PZ -0.00375 0.01826 0.10205 0.00534 0.04381 46 47 48 49 50 46 17 O 1S 1.88178 47 1PX 0.03594 1.74516 48 1PY -0.24446 -0.02247 1.38631 49 1PZ -0.11522 0.03342 -0.13729 1.65957 50 18 C 1S 0.00305 0.00811 0.01210 0.00515 1.11676 51 1PX -0.00100 -0.01541 0.00629 -0.02284 0.01181 52 1PY 0.00783 0.00098 0.03930 -0.01516 0.02160 53 1PZ 0.00288 -0.01389 0.02079 -0.02661 -0.01257 54 19 C 1S -0.00433 -0.01754 -0.02195 -0.00318 0.33074 55 1PX 0.00486 0.02889 0.02385 -0.00054 0.17076 56 1PY 0.00014 0.00369 -0.00446 -0.00403 0.35267 57 1PZ -0.00079 0.01932 -0.01116 -0.00984 -0.31390 51 52 53 54 55 51 1PX 1.00160 52 1PY 0.04204 1.01747 53 1PZ 0.03488 0.04002 1.03264 54 19 C 1S -0.15150 -0.33545 0.34708 1.10658 55 1PX 0.20012 0.00357 0.40679 0.02725 0.90298 56 1PY 0.01452 -0.01381 0.61420 -0.01964 0.00166 57 1PZ 0.41324 0.64274 0.26595 0.01899 0.01783 56 57 56 1PY 0.95764 57 1PZ -0.00729 0.94804 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12859 2 1PX 0.00000 1.09116 3 1PY 0.00000 0.00000 1.06894 4 1PZ 0.00000 0.00000 0.00000 1.14762 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10012 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.83154 7 1PY 0.00000 0.96082 8 1PZ 0.00000 0.00000 0.93946 9 3 C 1S 0.00000 0.00000 0.00000 1.11307 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01394 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93824 12 1PZ 0.00000 1.04093 13 4 H 1S 0.00000 0.00000 0.84748 14 5 C 1S 0.00000 0.00000 0.00000 1.13346 15 1PX 0.00000 0.00000 0.00000 0.00000 1.02162 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.07534 17 1PZ 0.00000 1.00665 18 6 H 1S 0.00000 0.00000 0.83705 19 7 H 1S 0.00000 0.00000 0.00000 0.85121 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81041 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.18186 22 1PX 0.00000 0.99779 23 1PY 0.00000 0.00000 1.02860 24 1PZ 0.00000 0.00000 0.00000 1.07972 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.84538 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.86071 27 12 C 1S 0.00000 1.17742 28 1PX 0.00000 0.00000 0.98681 29 1PY 0.00000 0.00000 0.00000 0.96465 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.06039 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.85784 32 14 H 1S 0.00000 0.86720 33 15 S 1S 0.00000 0.00000 1.84159 34 1PX 0.00000 0.00000 0.00000 1.04061 35 1PY 0.00000 0.00000 0.00000 0.00000 0.74705 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.79826 37 1D 0 0.00000 0.06522 38 1D+1 0.00000 0.00000 0.03793 39 1D-1 0.00000 0.00000 0.00000 0.07888 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.10194 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.08252 42 16 O 1S 0.00000 1.89028 43 1PX 0.00000 0.00000 1.49903 44 1PY 0.00000 0.00000 0.00000 1.57008 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.62407 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 17 O 1S 1.88178 47 1PX 0.00000 1.74516 48 1PY 0.00000 0.00000 1.38631 49 1PZ 0.00000 0.00000 0.00000 1.65957 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.11676 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.00160 52 1PY 0.00000 1.01747 53 1PZ 0.00000 0.00000 1.03264 54 19 C 1S 0.00000 0.00000 0.00000 1.10658 55 1PX 0.00000 0.00000 0.00000 0.00000 0.90298 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.95764 57 1PZ 0.00000 0.94804 Gross orbital populations: 1 1 1 C 1S 1.12859 2 1PX 1.09116 3 1PY 1.06894 4 1PZ 1.14762 5 2 C 1S 1.10012 6 1PX 0.83154 7 1PY 0.96082 8 1PZ 0.93946 9 3 C 1S 1.11307 10 1PX 1.01394 11 1PY 0.93824 12 1PZ 1.04093 13 4 H 1S 0.84748 14 5 C 1S 1.13346 15 1PX 1.02162 16 1PY 1.07534 17 1PZ 1.00665 18 6 H 1S 0.83705 19 7 H 1S 0.85121 20 8 H 1S 0.81041 21 9 C 1S 1.18186 22 1PX 0.99779 23 1PY 1.02860 24 1PZ 1.07972 25 10 H 1S 0.84538 26 11 H 1S 0.86071 27 12 C 1S 1.17742 28 1PX 0.98681 29 1PY 0.96465 30 1PZ 1.06039 31 13 H 1S 0.85784 32 14 H 1S 0.86720 33 15 S 1S 1.84159 34 1PX 1.04061 35 1PY 0.74705 36 1PZ 0.79826 37 1D 0 0.06522 38 1D+1 0.03793 39 1D-1 0.07888 40 1D+2 0.10194 41 1D-2 0.08252 42 16 O 1S 1.89028 43 1PX 1.49903 44 1PY 1.57008 45 1PZ 1.62407 46 17 O 1S 1.88178 47 1PX 1.74516 48 1PY 1.38631 49 1PZ 1.65957 50 18 C 1S 1.11676 51 1PX 1.00160 52 1PY 1.01747 53 1PZ 1.03264 54 19 C 1S 1.10658 55 1PX 0.90298 56 1PY 0.95764 57 1PZ 0.94804 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.436312 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.831942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.106179 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847484 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.237063 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837050 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.851210 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.810410 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.287967 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845381 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860713 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.189265 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857836 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867199 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.794010 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.583456 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672820 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.168464 19 C 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.915239 Mulliken charges: 1 1 C -0.436312 2 C 0.168058 3 C -0.106179 4 H 0.152516 5 C -0.237063 6 H 0.162950 7 H 0.148790 8 H 0.189590 9 C -0.287967 10 H 0.154619 11 H 0.139287 12 C -0.189265 13 H 0.142164 14 H 0.132801 15 S 1.205990 16 O -0.583456 17 O -0.672820 18 C -0.168464 19 C 0.084761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.246722 2 C 0.316848 3 C 0.046338 5 C -0.074114 9 C 0.005939 12 C 0.085700 15 S 1.205990 16 O -0.583456 17 O -0.672820 18 C -0.168464 19 C 0.084761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0284 Y= 2.0063 Z= 3.4999 Tot= 4.0342 N-N= 3.523453805394D+02 E-N=-6.332106303911D+02 KE=-3.429380202930D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188110 -1.033221 2 O -1.112008 -0.968347 3 O -1.022715 -0.908275 4 O -0.980145 -0.987622 5 O -0.963320 -0.917641 6 O -0.865271 -0.878073 7 O -0.856664 -0.845626 8 O -0.803212 -0.786694 9 O -0.785600 -0.709736 10 O -0.712232 -0.717683 11 O -0.644268 -0.620146 12 O -0.627013 -0.529587 13 O -0.594437 -0.576164 14 O -0.588146 -0.537454 15 O -0.549278 -0.469279 16 O -0.536972 -0.502406 17 O -0.527945 -0.510811 18 O -0.519604 -0.509801 19 O -0.508410 -0.527044 20 O -0.490220 -0.409637 21 O -0.473296 -0.409904 22 O -0.469549 -0.396583 23 O -0.460901 -0.411134 24 O -0.418069 -0.333599 25 O -0.401485 -0.302481 26 O -0.390193 -0.348944 27 O -0.356326 -0.375380 28 O -0.321277 -0.271971 29 O -0.272555 -0.351658 30 V -0.073417 -0.341438 31 V -0.007415 -0.198870 32 V 0.018629 -0.180157 33 V 0.022328 -0.271403 34 V 0.035421 -0.173125 35 V 0.050486 -0.132204 36 V 0.105905 -0.219472 37 V 0.113294 -0.146256 38 V 0.129929 -0.213647 39 V 0.134796 -0.218608 40 V 0.137872 -0.214747 41 V 0.154930 -0.221298 42 V 0.173053 -0.205692 43 V 0.177293 -0.241382 44 V 0.186681 -0.218177 45 V 0.191853 -0.252316 46 V 0.200673 -0.249356 47 V 0.206736 -0.210672 48 V 0.209362 -0.240254 49 V 0.210565 -0.241018 50 V 0.212274 -0.122925 51 V 0.217597 -0.211358 52 V 0.218417 -0.149243 53 V 0.221834 -0.249818 54 V 0.231908 -0.250455 55 V 0.236056 -0.129807 56 V 0.239503 -0.113753 57 V 0.274035 -0.038475 Total kinetic energy from orbitals=-3.429380202930D+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 0.007192119 0.028880404 0.020235958 2 6 -0.019258939 0.000604145 0.002774263 3 6 -0.003584621 0.000451843 -0.003143626 4 1 0.001520780 -0.001448671 0.000270603 5 6 -0.000834052 0.002020204 0.002016566 6 1 0.000605990 0.000446301 0.000378101 7 1 0.000661227 0.000340589 0.000379399 8 1 0.001169027 -0.000827260 0.004966340 9 6 -0.045450141 0.033216278 -0.012273791 10 1 0.006119574 0.011500341 -0.014448997 11 1 0.002508822 0.005592104 -0.017336708 12 6 -0.052970728 0.014111359 0.021880500 13 1 0.000331063 -0.008054110 0.017537956 14 1 -0.001605948 -0.012601673 0.014294985 15 16 -0.029561336 -0.016057281 -0.023920328 16 8 0.004530347 0.004347004 0.000623956 17 8 0.000850723 -0.005206105 -0.002522972 18 6 0.063464592 -0.028100183 -0.003920225 19 6 0.064311500 -0.029215289 -0.007791979 ------------------------------------------------------------------- Cartesian Forces: Max 0.064311500 RMS 0.019492629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072661973 RMS 0.016082101 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 --- 0.00298 0.00331 0.01110 0.01118 0.01228 Eigenvalues --- 0.01535 0.01627 0.01914 0.01980 0.02376 Eigenvalues --- 0.02391 0.04726 0.05182 0.05286 0.06710 Eigenvalues --- 0.07782 0.08260 0.11355 0.11760 0.13293 Eigenvalues --- 0.14873 0.15970 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18784 0.21748 0.25871 Eigenvalues --- 0.27688 0.28933 0.29132 0.29156 0.31741 Eigenvalues --- 0.31949 0.33630 0.33808 0.34061 0.34152 Eigenvalues --- 0.34156 0.34381 0.34427 0.34987 0.35649 Eigenvalues --- 0.36051 0.45943 0.52177 0.939001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.86682191D-02 EMin= 2.98107315D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.783 Iteration 1 RMS(Cart)= 0.05941680 RMS(Int)= 0.00268145 Iteration 2 RMS(Cart)= 0.00232094 RMS(Int)= 0.00151055 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00151053 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00151053 Iteration 1 RMS(Cart)= 0.00000624 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000181 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86334 -0.00121 0.00000 -0.00612 -0.00619 2.85715 R2 2.07074 0.00454 0.00000 0.00890 0.00890 2.07964 R3 3.40151 0.03777 0.00000 0.09346 0.09348 3.49498 R4 2.79013 0.01700 0.00000 0.03700 0.03690 2.82703 R5 2.88491 0.00173 0.00000 -0.00076 -0.00077 2.88414 R6 2.07958 -0.00008 0.00000 -0.00016 -0.00016 2.07942 R7 2.79022 -0.00050 0.00000 -0.00178 -0.00164 2.78858 R8 2.79255 0.01773 0.00000 0.03703 0.03698 2.82953 R9 2.04634 -0.00097 0.00000 -0.00183 -0.00183 2.04451 R10 2.54568 -0.00250 0.00000 -0.00852 -0.00862 2.53706 R11 2.04001 0.00023 0.00000 0.00042 0.00042 2.04043 R12 2.07228 -0.01239 0.00000 -0.02430 -0.02430 2.04798 R13 2.06615 -0.01221 0.00000 -0.02374 -0.02374 2.04241 R14 2.90142 -0.07241 0.00000 -0.16299 -0.16299 2.73844 R15 2.07067 -0.01177 0.00000 -0.02304 -0.02304 2.04763 R16 2.06692 -0.01157 0.00000 -0.02252 -0.02252 2.04439 R17 2.89679 -0.07266 0.00000 -0.16251 -0.16251 2.73428 R18 3.20232 0.00043 0.00000 0.00066 0.00092 3.20325 R19 2.74886 0.00552 0.00000 0.00434 0.00434 2.75320 R20 2.58095 -0.05888 0.00000 -0.07425 -0.07441 2.50654 A1 2.00825 -0.00044 0.00000 -0.01095 -0.01096 1.99729 A2 1.79445 0.00159 0.00000 0.00149 0.00123 1.79568 A3 1.86951 -0.00296 0.00000 0.01283 0.01295 1.88245 A4 1.95215 -0.00083 0.00000 0.00053 0.00072 1.95287 A5 2.02677 0.00235 0.00000 -0.01148 -0.01154 2.01523 A6 1.78596 0.00025 0.00000 0.01165 0.01150 1.79746 A7 2.03456 -0.00014 0.00000 -0.01102 -0.01106 2.02350 A8 1.79547 0.00383 0.00000 0.01025 0.00998 1.80545 A9 1.87047 -0.00445 0.00000 0.01051 0.01053 1.88099 A10 1.81701 -0.00300 0.00000 -0.00823 -0.00805 1.80896 A11 2.07035 0.00296 0.00000 -0.01160 -0.01168 2.05868 A12 1.84454 0.00146 0.00000 0.01539 0.01524 1.85977 A13 2.07828 -0.00092 0.00000 -0.00212 -0.00209 2.07619 A14 2.02915 -0.00126 0.00000 -0.00658 -0.00672 2.02243 A15 2.17494 0.00230 0.00000 0.00922 0.00925 2.18420 A16 2.03241 -0.00305 0.00000 -0.01282 -0.01288 2.01954 A17 2.06276 0.00168 0.00000 0.00715 0.00717 2.06993 A18 2.18727 0.00147 0.00000 0.00593 0.00595 2.19322 A19 1.90686 0.00881 0.00000 0.06436 0.05824 1.96510 A20 2.05826 0.00205 0.00000 0.03234 0.02706 2.08532 A21 2.07199 0.00206 0.00000 0.03223 0.02697 2.09896 A22 1.90828 0.00891 0.00000 0.06704 0.05988 1.96816 A23 2.06013 0.00212 0.00000 0.03434 0.02811 2.08823 A24 2.07037 0.00303 0.00000 0.03750 0.03128 2.10165 A25 1.75477 -0.01324 0.00000 -0.03721 -0.03706 1.71771 A26 1.85234 0.00493 0.00000 0.01229 0.01217 1.86451 A27 1.95724 -0.00085 0.00000 -0.00111 -0.00102 1.95621 A28 2.01622 0.00596 0.00000 0.00975 0.01001 2.02623 A29 2.14773 0.04386 0.00000 0.00502 0.00500 2.15273 A30 2.03688 0.00661 0.00000 -0.00441 -0.00442 2.03246 A31 2.09440 -0.05039 0.00000 0.00000 0.00000 2.09439 A32 2.14147 0.04331 0.00000 0.00523 0.00522 2.14670 A33 2.03989 0.00538 0.00000 -0.00382 -0.00389 2.03600 A34 2.09440 -0.04853 0.00000 0.00000 0.00000 2.09439 D1 -0.07494 -0.00007 0.00000 -0.00074 -0.00077 -0.07571 D2 3.10788 -0.00328 0.00000 -0.01430 -0.01422 3.09366 D3 2.05179 -0.00023 0.00000 -0.00517 -0.00510 2.04669 D4 -1.04857 -0.00345 0.00000 -0.01873 -0.01855 -1.06713 D5 -2.35679 -0.00032 0.00000 0.01251 0.01249 -2.34430 D6 0.82603 -0.00354 0.00000 -0.00104 -0.00096 0.82507 D7 0.93992 0.00369 0.00000 0.01854 0.01852 0.95844 D8 2.98072 -0.00104 0.00000 0.00610 0.00612 2.98684 D9 3.10424 0.00373 0.00000 0.00655 0.00648 3.11072 D10 -1.13814 -0.00100 0.00000 -0.00589 -0.00593 -1.14407 D11 -0.99769 0.00628 0.00000 0.00045 0.00032 -0.99737 D12 1.04312 0.00155 0.00000 -0.01198 -0.01208 1.03103 D13 2.42461 0.00163 0.00000 -0.01404 -0.01407 2.41054 D14 -0.84783 -0.00082 0.00000 -0.00173 -0.00183 -0.84966 D15 0.15316 0.00298 0.00000 -0.00110 -0.00116 0.15200 D16 -3.11928 0.00053 0.00000 0.01121 0.01109 -3.10819 D17 -1.97800 0.00250 0.00000 -0.00362 -0.00368 -1.98168 D18 1.03275 0.00005 0.00000 0.00869 0.00857 1.04131 D19 3.09376 0.00293 0.00000 0.00919 0.00913 3.10290 D20 -0.00864 0.00053 0.00000 0.00211 0.00211 -0.00653 D21 1.11816 0.00417 0.00000 0.01767 0.01764 1.13580 D22 -1.98424 0.00176 0.00000 0.01059 0.01062 -1.97362 D23 -0.82182 0.00256 0.00000 -0.00752 -0.00765 -0.82947 D24 2.35897 0.00016 0.00000 -0.01460 -0.01467 2.34430 D25 -1.03803 -0.00247 0.00000 -0.01208 -0.01213 -1.05016 D26 3.11511 -0.00272 0.00000 -0.00078 -0.00069 3.11442 D27 0.92115 -0.00531 0.00000 0.00912 0.00936 0.93052 D28 -2.43151 -0.00013 0.00000 0.01773 0.01782 -2.41369 D29 0.80844 0.00192 0.00000 0.01068 0.01083 0.81927 D30 -0.08253 -0.00222 0.00000 0.00121 0.00126 -0.08127 D31 -3.12577 -0.00017 0.00000 -0.00584 -0.00573 -3.13150 D32 1.94569 -0.00325 0.00000 -0.00457 -0.00457 1.94111 D33 -1.09755 -0.00120 0.00000 -0.01162 -0.01156 -1.10911 D34 0.00341 0.00083 0.00000 0.00443 0.00447 0.00788 D35 3.10266 0.00342 0.00000 0.01207 0.01204 3.11471 D36 -3.09440 -0.00249 0.00000 -0.00964 -0.00959 -3.10399 D37 0.00485 0.00010 0.00000 -0.00200 -0.00202 0.00283 D38 1.06294 0.01188 0.00000 0.11333 0.11466 1.17760 D39 -1.94387 0.01023 0.00000 0.10091 0.10228 -1.84158 D40 -1.30595 -0.00895 0.00000 -0.08456 -0.08593 -1.39188 D41 1.97043 -0.01059 0.00000 -0.09698 -0.09830 1.87212 D42 -1.08158 -0.01187 0.00000 -0.11069 -0.11219 -1.19377 D43 1.95854 -0.01069 0.00000 -0.10364 -0.10519 1.85335 D44 1.29015 0.01058 0.00000 0.10222 0.10377 1.39392 D45 -1.95292 0.01176 0.00000 0.10926 0.11077 -1.84214 D46 0.06447 -0.00141 0.00000 -0.00675 -0.00662 0.05785 D47 -1.89702 0.00012 0.00000 -0.00113 -0.00127 -1.89828 D48 0.02367 -0.00088 0.00000 -0.00510 -0.00509 0.01858 D49 3.03814 0.00388 0.00000 0.00728 0.00719 3.04533 D50 -3.02275 -0.00439 0.00000 -0.01223 -0.01213 -3.03488 D51 -0.00828 0.00036 0.00000 0.00015 0.00014 -0.00813 Item Value Threshold Converged? Maximum Force 0.072662 0.000450 NO RMS Force 0.013131 0.000300 NO Maximum Displacement 0.238328 0.001800 NO RMS Displacement 0.060023 0.001200 NO Predicted change in Energy=-3.336909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186714 0.042671 0.581323 2 6 0 -0.790152 1.379888 -1.689069 3 6 0 -1.589293 1.499858 0.603672 4 1 0 -2.033405 1.906870 1.502354 5 6 0 -1.387211 2.181108 -0.535413 6 1 0 -1.637639 3.218196 -0.701538 7 1 0 -0.658152 1.924766 -2.635917 8 1 0 -1.318143 -0.480708 1.540432 9 6 0 1.217695 -0.912549 0.506764 10 1 0 1.101858 -1.987587 0.433458 11 1 0 1.789049 -0.614717 1.374504 12 6 0 1.628839 0.466355 -1.865386 13 1 0 1.664545 -0.120507 -2.775563 14 1 0 2.359954 1.263658 -1.852372 15 16 0 -2.267174 -0.663436 -0.743269 16 8 0 -1.840551 0.391157 -1.999908 17 8 0 -1.802132 -2.022457 -0.987073 18 6 0 0.376761 0.608923 -1.154365 19 6 0 0.181229 -0.046183 -0.017726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.664599 0.000000 3 C 1.511940 2.430983 0.000000 4 H 2.245088 3.465338 1.081908 0.000000 5 C 2.420787 1.526223 1.342555 2.155288 0.000000 6 H 3.454421 2.252295 2.158378 2.594869 1.079752 7 H 3.764610 1.100381 3.397427 4.360840 2.238159 8 H 1.100496 3.764342 2.207642 2.492705 3.376265 9 C 2.588279 3.756115 3.702469 4.417010 4.176408 10 H 3.062903 4.407347 4.408348 5.112652 4.950979 11 H 3.149042 4.473948 4.059409 4.581038 4.642526 12 C 3.754095 2.591746 4.185779 5.179651 3.715611 13 H 4.407379 3.075255 4.963091 6.007135 4.430454 14 H 4.471301 3.156477 4.656661 5.565026 4.076438 15 S 1.849466 2.692825 2.636971 3.421103 2.984790 16 O 2.685461 1.475651 2.840947 3.821050 2.356733 17 O 2.665213 3.618405 3.870720 4.657289 4.248072 18 C 2.403686 1.497324 2.783851 3.814672 2.442635 19 C 1.496002 2.402217 2.431281 3.321094 2.772874 6 7 8 9 10 6 H 0.000000 7 H 2.524714 0.000000 8 H 4.337096 4.864544 0.000000 9 C 5.164880 4.630940 2.772261 0.000000 10 H 5.991096 5.274960 3.058183 1.083742 0.000000 11 H 5.544670 5.340529 3.114504 1.080797 1.800713 12 C 4.426856 2.819753 4.602307 2.774439 3.403560 13 H 5.133512 3.097994 5.258706 3.405977 3.755052 14 H 4.596237 3.187471 5.299277 3.406781 4.168743 15 S 3.932572 3.587459 2.479787 3.710655 3.806369 16 O 3.117545 2.038267 3.683351 4.163644 4.498608 17 O 5.251003 4.428087 2.999920 3.547224 3.232999 18 C 3.327336 2.235505 3.364808 2.404454 3.128708 19 C 3.798954 3.382917 2.205626 1.449118 2.195489 11 12 13 14 15 11 H 0.000000 12 C 3.419250 0.000000 13 H 4.181244 1.083561 0.000000 14 H 3.777162 1.081847 1.803273 0.000000 15 S 4.576056 4.208859 4.459082 5.133627 0.000000 16 O 5.056920 3.472812 3.626175 4.292700 1.695086 17 O 4.522760 4.328646 4.339811 5.373105 1.456929 18 C 3.144365 1.446920 2.195163 2.202033 2.962818 19 C 2.201505 2.402523 3.132318 3.135037 2.627183 16 17 18 19 16 O 0.000000 17 O 2.617794 0.000000 18 C 2.383031 3.420486 0.000000 19 C 2.864945 2.962939 1.326403 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 -0.443354 -0.307025 1.203540 2 6 0 0.374676 1.388619 -0.682118 3 6 0 -0.518649 1.158632 1.567050 4 1 0 -0.917666 1.438953 2.532829 5 6 0 -0.102932 2.018451 0.623469 6 1 0 -0.110160 3.095047 0.705638 7 1 0 0.680523 2.091227 -1.471825 8 1 0 -0.744705 -0.992216 2.010256 9 6 0 1.694393 -1.739361 0.924896 10 1 0 1.351366 -2.714050 0.598075 11 1 0 2.262433 -1.785535 1.843221 12 6 0 2.541995 0.015732 -1.049625 13 1 0 2.504694 -0.339630 -2.072577 14 1 0 3.427330 0.601802 -0.842033 15 16 0 -1.568231 -0.427384 -0.259570 16 8 0 -0.845071 0.761873 -1.227053 17 8 0 -1.397028 -1.763587 -0.814452 18 6 0 1.309897 0.271828 -0.335533 19 6 0 0.906418 -0.564166 0.611918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3741088 1.1399665 0.9687075 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.3997779766 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999137 0.033872 -0.021634 0.010440 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.122890233684 A.U. after 20 cycles NFock= 19 Conv=0.84D-08 -V/T= 1.0036 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 0.000955043 0.017928841 0.012693055 2 6 -0.017375493 0.000475254 0.001241396 3 6 -0.002476311 -0.005261404 -0.000172010 4 1 0.000808517 -0.000944518 0.000343632 5 6 0.001361295 0.002493675 -0.002535244 6 1 0.000521093 -0.000036257 -0.000063590 7 1 0.001129743 0.000017756 -0.000091293 8 1 0.000989919 -0.000411323 0.000368404 9 6 -0.000416029 0.008367272 -0.008413290 10 1 0.004494082 0.004376881 -0.008913882 11 1 0.002847698 0.003026332 -0.008137443 12 6 -0.003773979 -0.002593822 0.010272300 13 1 0.000851868 -0.006053484 0.008076616 14 1 0.001398792 -0.006409114 0.008656608 15 16 -0.010962893 -0.006398549 -0.010188530 16 8 0.005353770 0.003938712 0.001351548 17 8 0.000449948 -0.000724717 -0.000593329 18 6 0.011697970 0.010909759 -0.027689015 19 6 0.002144966 -0.022701295 0.023794069 ------------------------------------------------------------------- Cartesian Forces: Max 0.027689015 RMS 0.008325606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048713794 RMS 0.009882385 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= -3.11D-02 DEPred=-3.34D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 5.0454D-01 1.2632D+00 Trust test= 9.31D-01 RLast= 4.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00330 0.01111 0.01116 0.01217 Eigenvalues --- 0.01414 0.01525 0.01573 0.01627 0.01915 Eigenvalues --- 0.01974 0.04792 0.05234 0.05319 0.06825 Eigenvalues --- 0.07815 0.08266 0.11498 0.11668 0.13090 Eigenvalues --- 0.14585 0.15967 0.15983 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18767 0.21815 0.25056 Eigenvalues --- 0.27655 0.28677 0.29049 0.30389 0.31706 Eigenvalues --- 0.33613 0.33635 0.33801 0.34063 0.34145 Eigenvalues --- 0.34310 0.34409 0.34437 0.35260 0.35649 Eigenvalues --- 0.36053 0.47849 0.55287 0.939031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.05913133D-02 EMin= 2.97910398D-03 Quartic linear search produced a step of 0.36515. Iteration 1 RMS(Cart)= 0.06673349 RMS(Int)= 0.01727649 Iteration 2 RMS(Cart)= 0.01827759 RMS(Int)= 0.00762192 Iteration 3 RMS(Cart)= 0.00062576 RMS(Int)= 0.00759765 Iteration 4 RMS(Cart)= 0.00000997 RMS(Int)= 0.00759765 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00759765 Iteration 1 RMS(Cart)= 0.00010518 RMS(Int)= 0.00002544 Iteration 2 RMS(Cart)= 0.00004990 RMS(Int)= 0.00002841 Iteration 3 RMS(Cart)= 0.00002375 RMS(Int)= 0.00003148 Iteration 4 RMS(Cart)= 0.00001132 RMS(Int)= 0.00003317 Iteration 5 RMS(Cart)= 0.00000540 RMS(Int)= 0.00003402 Iteration 6 RMS(Cart)= 0.00000258 RMS(Int)= 0.00003443 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00003463 Iteration 8 RMS(Cart)= 0.00000059 RMS(Int)= 0.00003472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85715 -0.00217 -0.00226 -0.01532 -0.01767 2.83948 R2 2.07964 0.00040 0.00325 -0.00369 -0.00044 2.07919 R3 3.49498 0.01524 0.03413 0.01470 0.04882 3.54380 R4 2.82703 0.00495 0.01348 0.01207 0.02563 2.85266 R5 2.88414 0.00121 -0.00028 -0.00682 -0.00715 2.87699 R6 2.07942 0.00022 -0.00006 0.00095 0.00089 2.08030 R7 2.78858 -0.00368 -0.00060 -0.01745 -0.01801 2.77057 R8 2.82953 0.00760 0.01350 0.02099 0.03453 2.86406 R9 2.04451 -0.00040 -0.00067 -0.00039 -0.00106 2.04345 R10 2.53706 0.00689 -0.00315 0.00655 0.00323 2.54029 R11 2.04043 -0.00015 0.00015 -0.00076 -0.00061 2.03982 R12 2.04798 -0.00422 -0.00887 -0.00171 -0.01058 2.03739 R13 2.04241 -0.00419 -0.00867 -0.00180 -0.01047 2.03194 R14 2.73844 -0.01369 -0.05951 0.03754 -0.02198 2.71646 R15 2.04763 -0.00348 -0.00841 0.00037 -0.00804 2.03960 R16 2.04439 -0.00367 -0.00822 -0.00059 -0.00881 2.03558 R17 2.73428 -0.01311 -0.05934 0.04012 -0.01922 2.71506 R18 3.20325 0.00315 0.00034 -0.00005 0.00033 3.20358 R19 2.75320 0.00092 0.00158 -0.00098 0.00061 2.75380 R20 2.50654 -0.00743 -0.02717 0.04499 0.01795 2.52449 A1 1.99729 0.00172 -0.00400 0.00680 0.00276 2.00005 A2 1.79568 -0.00183 0.00045 -0.00529 -0.00487 1.79082 A3 1.88245 -0.00140 0.00473 0.01576 0.02059 1.90305 A4 1.95287 0.00160 0.00026 0.00081 0.00107 1.95394 A5 2.01523 0.00108 -0.00421 -0.00647 -0.01080 2.00443 A6 1.79746 -0.00186 0.00420 -0.01328 -0.00915 1.78830 A7 2.02350 0.00195 -0.00404 0.00074 -0.00339 2.02011 A8 1.80545 0.00048 0.00364 0.00714 0.01077 1.81622 A9 1.88099 -0.00353 0.00384 0.00386 0.00762 1.88861 A10 1.80896 0.00017 -0.00294 0.00460 0.00170 1.81066 A11 2.05868 0.00144 -0.00426 -0.01134 -0.01558 2.04310 A12 1.85977 -0.00054 0.00556 -0.00282 0.00255 1.86232 A13 2.07619 -0.00173 -0.00076 -0.00757 -0.00834 2.06785 A14 2.02243 0.00134 -0.00246 0.00641 0.00378 2.02621 A15 2.18420 0.00041 0.00338 0.00151 0.00488 2.18908 A16 2.01954 0.00010 -0.00470 0.00036 -0.00443 2.01511 A17 2.06993 -0.00032 0.00262 -0.00258 0.00007 2.07000 A18 2.19322 0.00022 0.00217 0.00204 0.00425 2.19747 A19 1.96510 0.00352 0.02126 0.06005 0.05245 2.01755 A20 2.08532 0.00174 0.00988 0.05592 0.03720 2.12252 A21 2.09896 0.00160 0.00985 0.05471 0.03596 2.13492 A22 1.96816 0.00388 0.02186 0.06665 0.05393 2.02209 A23 2.08823 0.00122 0.01026 0.05587 0.03164 2.11987 A24 2.10165 0.00206 0.01142 0.06000 0.03693 2.13859 A25 1.71771 -0.00212 -0.01353 0.00165 -0.01191 1.70581 A26 1.86451 0.00050 0.00444 -0.00535 -0.00097 1.86354 A27 1.95621 -0.00066 -0.00037 -0.00187 -0.00224 1.95398 A28 2.02623 0.00375 0.00366 0.00327 0.00700 2.03322 A29 2.15273 0.04591 0.00182 0.01089 0.01245 2.16518 A30 2.03246 0.00285 -0.00161 -0.00957 -0.01109 2.02136 A31 2.09439 -0.04871 0.00000 0.00000 0.00000 2.09439 A32 2.14670 0.04507 0.00191 0.01211 0.01339 2.16009 A33 2.03600 0.00191 -0.00142 -0.00815 -0.00978 2.02622 A34 2.09439 -0.04686 0.00000 0.00000 0.00000 2.09439 D1 -0.07571 0.00053 -0.00028 0.01082 0.01053 -0.06517 D2 3.09366 -0.00051 -0.00519 -0.00247 -0.00760 3.08606 D3 2.04669 0.00220 -0.00186 0.01198 0.01007 2.05676 D4 -1.06713 0.00116 -0.00677 -0.00131 -0.00807 -1.07519 D5 -2.34430 -0.00111 0.00456 0.00057 0.00501 -2.33929 D6 0.82507 -0.00214 -0.00035 -0.01272 -0.01313 0.81194 D7 0.95844 -0.00025 0.00676 -0.00524 0.00156 0.96000 D8 2.98684 -0.00169 0.00223 -0.00828 -0.00599 2.98085 D9 3.11072 0.00152 0.00237 0.00005 0.00239 3.11310 D10 -1.14407 0.00009 -0.00216 -0.00299 -0.00517 -1.14923 D11 -0.99737 0.00252 0.00012 -0.01595 -0.01592 -1.01330 D12 1.03103 0.00108 -0.00441 -0.01899 -0.02348 1.00755 D13 2.41054 0.00354 -0.00514 -0.01871 -0.02391 2.38663 D14 -0.84966 0.00136 -0.00067 0.01956 0.01882 -0.83084 D15 0.15200 0.00154 -0.00042 -0.03669 -0.03711 0.11489 D16 -3.10819 -0.00064 0.00405 0.00158 0.00562 -3.10257 D17 -1.98168 0.00025 -0.00134 -0.02458 -0.02605 -2.00773 D18 1.04131 -0.00193 0.00313 0.01369 0.01668 1.05800 D19 3.10290 0.00081 0.00334 -0.00153 0.00187 3.10477 D20 -0.00653 0.00069 0.00077 0.00426 0.00505 -0.00148 D21 1.13580 -0.00060 0.00644 -0.01189 -0.00536 1.13043 D22 -1.97362 -0.00072 0.00388 -0.00610 -0.00219 -1.97581 D23 -0.82947 0.00118 -0.00279 -0.01343 -0.01621 -0.84568 D24 2.34430 0.00106 -0.00536 -0.00764 -0.01304 2.33126 D25 -1.05016 0.00130 -0.00443 0.00526 0.00077 -1.04939 D26 3.11442 -0.00115 -0.00025 -0.00061 -0.00087 3.11355 D27 0.93052 -0.00264 0.00342 0.01151 0.01499 0.94550 D28 -2.41369 -0.00227 0.00651 0.02340 0.03004 -2.38365 D29 0.81927 -0.00016 0.00396 0.00676 0.01089 0.83016 D30 -0.08127 -0.00170 0.00046 0.01775 0.01826 -0.06302 D31 -3.13150 0.00041 -0.00209 0.00110 -0.00090 -3.13239 D32 1.94111 -0.00103 -0.00167 0.01487 0.01318 1.95429 D33 -1.10911 0.00108 -0.00422 -0.00177 -0.00597 -1.11508 D34 0.00788 0.00125 0.00163 0.01615 0.01780 0.02568 D35 3.11471 0.00138 0.00440 0.00980 0.01425 3.12896 D36 -3.10399 0.00018 -0.00350 0.00208 -0.00152 -3.10552 D37 0.00283 0.00031 -0.00074 -0.00427 -0.00507 -0.00224 D38 1.17760 0.00876 0.04187 0.25854 0.30216 1.47975 D39 -1.84158 0.00757 0.03735 0.21953 0.25842 -1.58316 D40 -1.39188 -0.00576 -0.03138 -0.09369 -0.12660 -1.51849 D41 1.87212 -0.00695 -0.03589 -0.13269 -0.17034 1.70179 D42 -1.19377 -0.00789 -0.04097 -0.17442 -0.21655 -1.41033 D43 1.85335 -0.00728 -0.03841 -0.15766 -0.19716 1.65619 D44 1.39392 0.00786 0.03789 0.21711 0.25608 1.65000 D45 -1.84214 0.00847 0.04045 0.23387 0.27548 -1.56666 D46 0.05785 -0.00053 -0.00242 0.00090 -0.00148 0.05637 D47 -1.89828 0.00019 -0.00046 0.00671 0.00618 -1.89210 D48 0.01858 -0.00105 -0.00186 -0.01513 -0.01686 0.00172 D49 3.04533 0.00333 0.00263 0.02282 0.02515 3.07049 D50 -3.03488 -0.00417 -0.00443 -0.03181 -0.03591 -3.07079 D51 -0.00813 0.00021 0.00005 0.00614 0.00611 -0.00202 Item Value Threshold Converged? Maximum Force 0.014222 0.000450 NO RMS Force 0.003795 0.000300 NO Maximum Displacement 0.336351 0.001800 NO RMS Displacement 0.078713 0.001200 NO Predicted change in Energy=-1.393784D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.211223 0.063753 0.589320 2 6 0 -0.832813 1.385005 -1.687993 3 6 0 -1.616185 1.510663 0.604336 4 1 0 -2.048740 1.915685 1.508863 5 6 0 -1.413266 2.193288 -0.535793 6 1 0 -1.654805 3.231925 -0.703298 7 1 0 -0.698448 1.930445 -2.634731 8 1 0 -1.336737 -0.456890 1.550439 9 6 0 1.203195 -0.895983 0.507603 10 1 0 1.268217 -1.942210 0.255469 11 1 0 1.880213 -0.559439 1.272167 12 6 0 1.605796 0.478731 -1.866786 13 1 0 1.733976 -0.235445 -2.665803 14 1 0 2.442052 1.132075 -1.682014 15 16 0 -2.312898 -0.655749 -0.746860 16 8 0 -1.877505 0.403735 -1.996596 17 8 0 -1.842522 -2.012629 -0.994250 18 6 0 0.357424 0.604777 -1.166835 19 6 0 0.163632 -0.056429 -0.022331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.659898 0.000000 3 C 1.502588 2.425745 0.000000 4 H 2.230840 3.461212 1.081349 0.000000 5 C 2.416944 1.522437 1.344264 2.159052 0.000000 6 H 3.450354 2.248646 2.161976 2.604099 1.079429 7 H 3.760583 1.100850 3.392641 4.358082 2.232844 8 H 1.100260 3.759516 2.201015 2.477456 3.373672 9 C 2.599459 3.764157 3.708127 4.413964 4.180686 10 H 3.206707 4.388820 4.512629 5.239901 4.991873 11 H 3.226705 4.461381 4.117781 4.649617 4.657599 12 C 3.760354 2.607703 4.189569 5.178366 3.718331 13 H 4.399948 3.189103 4.996627 6.030269 4.510080 14 H 4.432459 3.284623 4.673330 5.564437 4.159745 15 S 1.875299 2.690922 2.646598 3.430792 2.995146 16 O 2.691929 1.466120 2.838737 3.821461 2.356261 17 O 2.686557 3.611746 3.875602 4.662590 4.252549 18 C 2.416079 1.515594 2.802286 3.829812 2.461082 19 C 1.509565 2.417657 2.452802 3.335922 2.794902 6 7 8 9 10 6 H 0.000000 7 H 2.517718 0.000000 8 H 4.334496 4.860291 0.000000 9 C 5.164695 4.634566 2.780570 0.000000 10 H 6.019549 5.217134 3.266330 1.078142 0.000000 11 H 5.547365 5.302156 3.230592 1.075255 1.822161 12 C 4.423268 2.829620 4.605575 2.773022 3.237110 13 H 5.230480 3.257105 5.220634 3.284592 3.415231 14 H 4.706537 3.377543 5.220423 3.231441 3.818764 15 S 3.943221 3.585932 2.504000 3.740895 3.934975 16 O 3.117832 2.031806 3.689792 4.177439 4.524470 17 O 5.255971 4.421302 3.025158 3.574751 3.353125 18 C 3.341532 2.242092 3.373559 2.402364 3.056082 19 C 3.818861 3.393447 2.210223 1.437488 2.203055 11 12 13 14 15 11 H 0.000000 12 C 3.317548 0.000000 13 H 3.953980 1.079308 0.000000 14 H 3.450227 1.077183 1.827381 0.000000 15 S 4.654882 4.230537 4.498465 5.165305 0.000000 16 O 5.072767 3.486526 3.728161 4.391812 1.695263 17 O 4.594253 4.342705 4.329412 5.359081 1.457250 18 C 3.102099 1.436750 2.201766 2.211137 2.982603 19 C 2.208030 2.401717 3.079930 3.059132 2.649024 16 17 18 19 16 O 0.000000 17 O 2.616245 0.000000 18 C 2.392453 3.423501 0.000000 19 C 2.876754 2.965804 1.335903 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 -0.413548 -0.279336 1.229257 2 6 0 0.279718 1.384823 -0.726507 3 6 0 -0.563555 1.183308 1.538999 4 1 0 -0.956585 1.468079 2.505305 5 6 0 -0.199575 2.034451 0.564258 6 1 0 -0.251571 3.111554 0.612351 7 1 0 0.544679 2.077019 -1.540467 8 1 0 -0.666117 -0.952101 2.062425 9 6 0 1.800809 -1.614777 0.963925 10 1 0 1.694961 -2.583529 0.502723 11 1 0 2.493771 -1.564162 1.784544 12 6 0 2.531069 0.116140 -1.075757 13 1 0 2.566969 -0.433850 -2.003727 14 1 0 3.459062 0.560443 -0.756781 15 16 0 -1.566992 -0.508757 -0.231455 16 8 0 -0.904820 0.686381 -1.234993 17 8 0 -1.327580 -1.849486 -0.749825 18 6 0 1.295443 0.317655 -0.370865 19 6 0 0.943956 -0.515348 0.612598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3770247 1.1283088 0.9591460 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 352.8680052237 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 0.015065 -0.005973 -0.024429 Ang= 3.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.113909580169 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0033 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 0.005837357 0.010951200 0.005797289 2 6 -0.006243243 -0.006441608 0.000628001 3 6 -0.000400730 -0.002068383 -0.001121267 4 1 0.000018546 0.000190324 0.000223844 5 6 0.001539858 0.000380829 -0.000133831 6 1 0.000296426 -0.000102191 0.000138448 7 1 0.001343378 -0.000090326 -0.000288165 8 1 0.000816238 -0.000723628 -0.000494157 9 6 0.018123977 0.009086730 -0.024078317 10 1 0.000712908 0.004294387 -0.004565379 11 1 -0.006827455 -0.000625597 0.002538868 12 6 0.009591627 -0.020564993 0.025465480 13 1 -0.004873461 0.005378847 -0.002637414 14 1 -0.002109708 -0.003059421 0.004438067 15 16 -0.002920893 -0.003010907 -0.004139967 16 8 0.001248728 0.001363869 0.000339252 17 8 -0.000105724 0.000203226 -0.000419448 18 6 -0.005620849 0.012947639 -0.025089807 19 6 -0.010426980 -0.008109995 0.023398504 ------------------------------------------------------------------- Cartesian Forces: Max 0.025465480 RMS 0.008594237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043248165 RMS 0.008443361 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 DE= -8.98D-03 DEPred=-1.39D-02 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 8.4853D-01 2.0332D+00 Trust test= 6.44D-01 RLast= 6.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00318 0.00359 0.01110 0.01117 Eigenvalues --- 0.01169 0.01509 0.01624 0.01911 0.01980 Eigenvalues --- 0.04124 0.04802 0.05179 0.05403 0.06877 Eigenvalues --- 0.07758 0.08154 0.10661 0.11728 0.13065 Eigenvalues --- 0.14433 0.14992 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16054 0.18637 0.19979 0.21946 Eigenvalues --- 0.27530 0.27740 0.29048 0.29766 0.31711 Eigenvalues --- 0.33488 0.33637 0.33816 0.34112 0.34176 Eigenvalues --- 0.34308 0.34403 0.34420 0.35467 0.35652 Eigenvalues --- 0.36053 0.47735 0.55532 0.938971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29158230D-02 EMin= 2.32529300D-03 Quartic linear search produced a step of 0.08027. Iteration 1 RMS(Cart)= 0.06599217 RMS(Int)= 0.02984354 Iteration 2 RMS(Cart)= 0.03599036 RMS(Int)= 0.00266958 Iteration 3 RMS(Cart)= 0.00235615 RMS(Int)= 0.00116673 Iteration 4 RMS(Cart)= 0.00000485 RMS(Int)= 0.00116672 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116672 Iteration 1 RMS(Cart)= 0.00010269 RMS(Int)= 0.00002439 Iteration 2 RMS(Cart)= 0.00004882 RMS(Int)= 0.00002725 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00003023 Iteration 4 RMS(Cart)= 0.00001109 RMS(Int)= 0.00003189 Iteration 5 RMS(Cart)= 0.00000529 RMS(Int)= 0.00003273 Iteration 6 RMS(Cart)= 0.00000252 RMS(Int)= 0.00003314 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00003333 Iteration 8 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83948 -0.00035 -0.00142 -0.02087 -0.02243 2.81705 R2 2.07919 -0.00018 -0.00004 -0.00017 -0.00020 2.07899 R3 3.54380 0.00620 0.00392 0.06616 0.07004 3.61384 R4 2.85266 -0.00499 0.00206 0.01998 0.02215 2.87482 R5 2.87699 0.00084 -0.00057 -0.00927 -0.00986 2.86713 R6 2.08030 0.00037 0.00007 0.00164 0.00171 2.08202 R7 2.77057 -0.00091 -0.00145 -0.02029 -0.02171 2.74886 R8 2.86406 -0.00324 0.00277 0.03132 0.03415 2.89821 R9 2.04345 0.00025 -0.00008 -0.00046 -0.00055 2.04291 R10 2.54029 0.00316 0.00026 0.00068 0.00075 2.54105 R11 2.03982 -0.00019 -0.00005 -0.00092 -0.00097 2.03886 R12 2.03739 -0.00306 -0.00085 -0.01820 -0.01905 2.01834 R13 2.03194 -0.00269 -0.00084 -0.01712 -0.01796 2.01398 R14 2.71646 -0.00839 -0.00176 -0.05412 -0.05589 2.66057 R15 2.03960 -0.00219 -0.00065 -0.01382 -0.01446 2.02513 R16 2.03558 -0.00273 -0.00071 -0.01572 -0.01643 2.01915 R17 2.71506 -0.00942 -0.00154 -0.05445 -0.05600 2.65907 R18 3.20358 0.00184 0.00003 -0.00127 -0.00126 3.20232 R19 2.75380 -0.00015 0.00005 0.00072 0.00077 2.75458 R20 2.52449 -0.01313 0.00144 -0.00039 0.00126 2.52575 A1 2.00005 0.00165 0.00022 0.00577 0.00601 2.00605 A2 1.79082 -0.00002 -0.00039 -0.00200 -0.00234 1.78848 A3 1.90305 -0.00307 0.00165 0.02258 0.02432 1.92737 A4 1.95394 0.00074 0.00009 -0.00007 -0.00013 1.95381 A5 2.00443 0.00218 -0.00087 -0.01686 -0.01787 1.98655 A6 1.78830 -0.00214 -0.00073 -0.00930 -0.01012 1.77819 A7 2.02011 0.00186 -0.00027 -0.00372 -0.00424 2.01587 A8 1.81622 0.00135 0.00086 0.01648 0.01742 1.83364 A9 1.88861 -0.00472 0.00061 0.00570 0.00608 1.89469 A10 1.81066 0.00019 0.00014 0.00281 0.00297 1.81362 A11 2.04310 0.00241 -0.00125 -0.02351 -0.02470 2.01840 A12 1.86232 -0.00105 0.00020 0.00847 0.00846 1.87079 A13 2.06785 0.00002 -0.00067 -0.00574 -0.00642 2.06144 A14 2.02621 0.00010 0.00030 0.00069 0.00076 2.02697 A15 2.18908 -0.00012 0.00039 0.00524 0.00562 2.19470 A16 2.01511 0.00026 -0.00036 -0.00753 -0.00790 2.00721 A17 2.07000 -0.00013 0.00001 0.00212 0.00214 2.07213 A18 2.19747 -0.00011 0.00034 0.00531 0.00566 2.20313 A19 2.01755 0.00337 0.00421 0.03100 0.02981 2.04736 A20 2.12252 -0.00162 0.00299 -0.00709 -0.00951 2.11301 A21 2.13492 -0.00195 0.00289 -0.00971 -0.01222 2.12270 A22 2.02209 0.00358 0.00433 0.03111 0.03118 2.05327 A23 2.11987 -0.00188 0.00254 -0.01535 -0.01707 2.10281 A24 2.13859 -0.00188 0.00296 -0.01071 -0.01200 2.12659 A25 1.70581 -0.00020 -0.00096 -0.01721 -0.01826 1.68754 A26 1.86354 0.00047 -0.00008 0.00335 0.00322 1.86676 A27 1.95398 -0.00145 -0.00018 -0.00286 -0.00306 1.95091 A28 2.03322 0.00051 0.00056 0.00449 0.00510 2.03833 A29 2.16518 0.03870 0.00100 0.01140 0.01209 2.17727 A30 2.02136 0.00457 -0.00089 -0.00998 -0.01083 2.01054 A31 2.09439 -0.04325 0.00000 0.00000 0.00000 2.09439 A32 2.16009 0.03841 0.00107 0.01239 0.01287 2.17296 A33 2.02622 0.00363 -0.00078 -0.01001 -0.01095 2.01527 A34 2.09439 -0.04200 0.00000 0.00000 0.00000 2.09439 D1 -0.06517 0.00011 0.00085 0.00810 0.00899 -0.05618 D2 3.08606 -0.00092 -0.00061 -0.01276 -0.01326 3.07279 D3 2.05676 0.00190 0.00081 0.00980 0.01052 2.06728 D4 -1.07519 0.00087 -0.00065 -0.01106 -0.01173 -1.08693 D5 -2.33929 -0.00157 0.00040 0.00643 0.00667 -2.33262 D6 0.81194 -0.00259 -0.00105 -0.01442 -0.01558 0.79636 D7 0.96000 -0.00044 0.00013 0.00171 0.00190 0.96190 D8 2.98085 -0.00196 -0.00048 -0.00729 -0.00773 2.97312 D9 3.11310 0.00193 0.00019 0.00736 0.00759 3.12069 D10 -1.14923 0.00041 -0.00041 -0.00164 -0.00205 -1.15129 D11 -1.01330 0.00360 -0.00128 -0.01883 -0.02010 -1.03340 D12 1.00755 0.00208 -0.00188 -0.02783 -0.02974 0.97781 D13 2.38663 0.00211 -0.00192 -0.01880 -0.02074 2.36589 D14 -0.83084 0.00061 0.00151 0.01750 0.01899 -0.81185 D15 0.11489 0.00074 -0.00298 -0.03285 -0.03571 0.07918 D16 -3.10257 -0.00077 0.00045 0.00345 0.00402 -3.09855 D17 -2.00773 0.00010 -0.00209 -0.01726 -0.01949 -2.02722 D18 1.05800 -0.00141 0.00134 0.01904 0.02023 1.07823 D19 3.10477 0.00142 0.00015 0.01046 0.01072 3.11549 D20 -0.00148 0.00095 0.00041 0.01320 0.01363 0.01215 D21 1.13043 -0.00055 -0.00043 -0.00156 -0.00187 1.12856 D22 -1.97581 -0.00102 -0.00018 0.00117 0.00104 -1.97477 D23 -0.84568 0.00196 -0.00130 -0.02118 -0.02245 -0.86813 D24 2.33126 0.00149 -0.00105 -0.01844 -0.01954 2.31172 D25 -1.04939 0.00075 0.00006 -0.00624 -0.00633 -1.05572 D26 3.11355 -0.00201 -0.00007 -0.01057 -0.01073 3.10282 D27 0.94550 -0.00437 0.00120 0.01092 0.01209 0.95760 D28 -2.38365 -0.00143 0.00241 0.04004 0.04259 -2.34106 D29 0.83016 0.00021 0.00087 0.01722 0.01823 0.84840 D30 -0.06302 -0.00124 0.00147 0.01860 0.02018 -0.04284 D31 -3.13239 0.00041 -0.00007 -0.00423 -0.00418 -3.13658 D32 1.95429 -0.00035 0.00106 0.01460 0.01561 1.96990 D33 -1.11508 0.00129 -0.00048 -0.00823 -0.00875 -1.12383 D34 0.02568 0.00094 0.00143 0.02224 0.02367 0.04935 D35 3.12896 0.00145 0.00114 0.01917 0.02039 -3.13384 D36 -3.10552 -0.00017 -0.00012 -0.00019 -0.00044 -3.10596 D37 -0.00224 0.00034 -0.00041 -0.00326 -0.00372 -0.00596 D38 1.47975 0.00435 0.02426 0.36209 0.38642 1.86617 D39 -1.58316 0.00386 0.02074 0.32482 0.34542 -1.23774 D40 -1.51849 0.00583 -0.01016 0.23623 0.22621 -1.29227 D41 1.70179 0.00534 -0.01367 0.19896 0.18521 1.88700 D42 -1.41033 0.00596 -0.01738 0.21436 0.19697 -1.21336 D43 1.65619 0.00629 -0.01583 0.23773 0.22203 1.87823 D44 1.65000 0.00344 0.02056 0.29331 0.31373 1.96374 D45 -1.56666 0.00378 0.02211 0.31668 0.33880 -1.22786 D46 0.05637 -0.00008 -0.00012 0.00257 0.00245 0.05882 D47 -1.89210 -0.00007 0.00050 0.00808 0.00853 -1.88357 D48 0.00172 -0.00077 -0.00135 -0.01960 -0.02080 -0.01909 D49 3.07049 0.00143 0.00202 0.01585 0.01763 3.08811 D50 -3.07079 -0.00274 -0.00288 -0.04196 -0.04448 -3.11527 D51 -0.00202 -0.00054 0.00049 -0.00652 -0.00605 -0.00807 Item Value Threshold Converged? Maximum Force 0.009416 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.410555 0.001800 NO RMS Displacement 0.095123 0.001200 NO Predicted change in Energy=-1.039348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203929 0.090227 0.602965 2 6 0 -0.856256 1.358122 -1.690730 3 6 0 -1.612223 1.523932 0.597456 4 1 0 -2.028177 1.938605 1.505047 5 6 0 -1.410552 2.192849 -0.551456 6 1 0 -1.638311 3.231727 -0.732896 7 1 0 -0.712003 1.892184 -2.643534 8 1 0 -1.314261 -0.419792 1.571491 9 6 0 1.201102 -0.873934 0.507348 10 1 0 1.470515 -1.800122 0.048716 11 1 0 1.751527 -0.577442 1.370453 12 6 0 1.587348 0.467122 -1.855378 13 1 0 1.659462 -0.102770 -2.760068 14 1 0 2.481490 0.914819 -1.478884 15 16 0 -2.338512 -0.667458 -0.737095 16 8 0 -1.896996 0.386446 -1.988493 17 8 0 -1.863078 -2.023936 -0.979378 18 6 0 0.359484 0.577003 -1.176953 19 6 0 0.172731 -0.072276 -0.023707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643760 0.000000 3 C 1.490720 2.415528 0.000000 4 H 2.215770 3.453020 1.081060 0.000000 5 C 2.407571 1.517221 1.344663 2.162245 0.000000 6 H 3.441255 2.244873 2.164967 2.613914 1.078918 7 H 3.745503 1.101756 3.383788 4.352607 2.226019 8 H 1.100152 3.743371 2.194445 2.464980 3.367799 9 C 2.592860 3.747845 3.697659 4.397046 4.164968 10 H 3.321635 4.291159 4.566589 5.323516 4.960300 11 H 3.125626 4.462934 4.040806 4.542551 4.622444 12 C 3.738546 2.606183 4.167793 5.150702 3.696721 13 H 4.421114 3.099440 4.962163 5.996424 4.424119 14 H 4.312349 3.373714 4.630410 5.503551 4.200175 15 S 1.912362 2.685047 2.666592 3.451821 3.012794 16 O 2.698841 1.454633 2.839384 3.825078 2.358982 17 O 2.721759 3.599725 3.890591 4.679888 4.262531 18 C 2.418536 1.533668 2.816528 3.840313 2.476940 19 C 1.521288 2.425658 2.473821 3.350332 2.813556 6 7 8 9 10 6 H 0.000000 7 H 2.510570 0.000000 8 H 4.329989 4.845036 0.000000 9 C 5.143629 4.608626 2.768699 0.000000 10 H 5.966174 5.064062 3.461088 1.068060 0.000000 11 H 5.515872 5.317906 3.076414 1.065751 1.822334 12 C 4.394073 2.817624 4.577049 2.744101 2.963043 13 H 5.109169 3.101172 5.263643 3.388333 3.287245 14 H 4.785114 3.536955 5.049128 2.963806 3.275139 15 S 3.961559 3.582151 2.537715 3.757678 4.050817 16 O 3.120748 2.024977 3.696361 4.173248 4.502381 17 O 5.266239 4.407990 3.062908 3.594726 3.495699 18 C 3.352004 2.242464 3.368822 2.377059 2.896097 19 C 3.833962 3.391954 2.208295 1.407914 2.162161 11 12 13 14 15 11 H 0.000000 12 C 3.394709 0.000000 13 H 4.158725 1.071654 0.000000 14 H 3.298243 1.068490 1.831024 0.000000 15 S 4.601987 4.236768 4.516093 5.127014 0.000000 16 O 5.052061 3.487819 3.671929 4.439597 1.694593 17 O 4.547463 4.344903 4.389763 5.268876 1.457659 18 C 3.124068 1.407119 2.158307 2.169837 3.003555 19 C 2.165980 2.376364 3.114317 2.902113 2.677594 16 17 18 19 16 O 0.000000 17 O 2.613313 0.000000 18 C 2.405538 3.426908 0.000000 19 C 2.890429 2.977717 1.336569 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 -0.377164 -0.240805 1.253838 2 6 0 0.243460 1.360455 -0.756202 3 6 0 -0.539391 1.216154 1.524389 4 1 0 -0.905921 1.516072 2.496190 5 6 0 -0.195736 2.046269 0.523925 6 1 0 -0.241092 3.124016 0.545533 7 1 0 0.502334 2.032783 -1.589764 8 1 0 -0.599037 -0.898615 2.107298 9 6 0 1.834290 -1.563510 0.966014 10 1 0 1.957913 -2.418217 0.337567 11 1 0 2.401596 -1.533541 1.867729 12 6 0 2.507152 0.115021 -1.097933 13 1 0 2.508772 -0.277189 -2.095236 14 1 0 3.452447 0.324956 -0.646253 15 16 0 -1.583663 -0.527380 -0.201965 16 8 0 -0.936267 0.653747 -1.230296 17 8 0 -1.335238 -1.874157 -0.701213 18 6 0 1.296060 0.301371 -0.406186 19 6 0 0.970270 -0.513105 0.602231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3834597 1.1218603 0.9573908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0854953786 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.009138 -0.007724 -0.003450 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.881246166698E-01 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009060028 0.004863667 0.002118083 2 6 0.000688339 -0.014557442 -0.005589899 3 6 0.000816540 0.001235678 -0.000174801 4 1 -0.000888131 0.001505297 0.000146085 5 6 0.002298433 -0.000928700 0.000948175 6 1 0.000022909 -0.000010323 0.000159521 7 1 0.000948181 0.000071435 -0.000848864 8 1 -0.000239724 -0.000928417 -0.001398725 9 6 -0.001044656 0.013807790 -0.015929599 10 1 0.010702877 0.003810737 -0.009582254 11 1 -0.010668868 -0.009439335 0.014670539 12 6 -0.010410464 -0.008879057 0.017324757 13 1 -0.002449383 0.015149488 -0.013348589 14 1 0.005443030 -0.011053974 0.008330817 15 16 0.007266601 0.000081558 0.004464909 16 8 -0.003240067 -0.000161941 -0.001865935 17 8 -0.000845776 0.002156472 0.000216874 18 6 0.004333121 0.029051083 -0.077867750 19 6 -0.011792991 -0.025774015 0.078226657 ------------------------------------------------------------------- Cartesian Forces: Max 0.078226657 RMS 0.017023528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056152544 RMS 0.007858568 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= -2.58D-02 DEPred=-1.04D-02 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 1.4270D+00 2.4911D+00 Trust test= 2.48D+00 RLast= 8.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.07665 0.00312 0.00314 0.01074 0.01105 Eigenvalues --- 0.01127 0.01480 0.01619 0.01835 0.01989 Eigenvalues --- 0.02242 0.04670 0.05094 0.05401 0.06427 Eigenvalues --- 0.07308 0.07759 0.08819 0.11711 0.12936 Eigenvalues --- 0.13091 0.14364 0.15951 0.15980 0.15997 Eigenvalues --- 0.16000 0.16001 0.18474 0.19230 0.21867 Eigenvalues --- 0.25033 0.27657 0.28850 0.29083 0.30186 Eigenvalues --- 0.31690 0.33446 0.33529 0.33645 0.34120 Eigenvalues --- 0.34187 0.34257 0.34401 0.34844 0.35648 Eigenvalues --- 0.36049 0.38059 0.51264 0.938791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13169480D-01 EMin=-7.66493972D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07826864 RMS(Int)= 0.03700009 Iteration 2 RMS(Cart)= 0.05051672 RMS(Int)= 0.00200089 Iteration 3 RMS(Cart)= 0.00206306 RMS(Int)= 0.00038660 Iteration 4 RMS(Cart)= 0.00000458 RMS(Int)= 0.00038658 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038658 Iteration 1 RMS(Cart)= 0.00007234 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00003453 RMS(Int)= 0.00001819 Iteration 3 RMS(Cart)= 0.00001648 RMS(Int)= 0.00002022 Iteration 4 RMS(Cart)= 0.00000787 RMS(Int)= 0.00002137 Iteration 5 RMS(Cart)= 0.00000376 RMS(Int)= 0.00002196 Iteration 6 RMS(Cart)= 0.00000179 RMS(Int)= 0.00002224 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00002238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81705 0.00386 0.00000 0.04770 0.04776 2.86481 R2 2.07899 -0.00078 0.00000 -0.00313 -0.00313 2.07586 R3 3.61384 -0.00465 0.00000 -0.09992 -0.09983 3.51401 R4 2.87482 -0.01365 0.00000 -0.08210 -0.08259 2.79223 R5 2.86713 0.00261 0.00000 0.02248 0.02260 2.88973 R6 2.08202 0.00089 0.00000 0.00474 0.00474 2.08675 R7 2.74886 0.00255 0.00000 0.03385 0.03434 2.78320 R8 2.89821 -0.01203 0.00000 -0.08039 -0.08079 2.81742 R9 2.04291 0.00104 0.00000 0.00687 0.00687 2.04977 R10 2.54105 0.00501 0.00000 0.01534 0.01552 2.55656 R11 2.03886 -0.00004 0.00000 0.00135 0.00135 2.04021 R12 2.01834 0.00351 0.00000 0.05248 0.05248 2.07082 R13 2.01398 0.00374 0.00000 0.05136 0.05136 2.06533 R14 2.66057 -0.00948 0.00000 -0.05390 -0.05390 2.60667 R15 2.02513 0.00305 0.00000 0.04096 0.04096 2.06610 R16 2.01915 0.00286 0.00000 0.04376 0.04376 2.06291 R17 2.65907 -0.01203 0.00000 -0.07046 -0.07046 2.58861 R18 3.20232 0.00506 0.00000 0.02501 0.02594 3.22826 R19 2.75458 -0.00232 0.00000 -0.00780 -0.00780 2.74677 R20 2.52575 0.05615 0.00000 0.41193 0.41084 2.93659 A1 2.00605 0.00273 0.00000 0.02071 0.02088 2.02694 A2 1.78848 -0.00300 0.00000 -0.01004 -0.01095 1.77752 A3 1.92737 0.00002 0.00000 -0.02005 -0.01946 1.90791 A4 1.95381 0.00170 0.00000 0.00353 0.00413 1.95794 A5 1.98655 -0.00170 0.00000 0.00346 0.00304 1.98959 A6 1.77819 -0.00016 0.00000 -0.00151 -0.00180 1.77639 A7 2.01587 0.00230 0.00000 0.01427 0.01455 2.03042 A8 1.83364 -0.00273 0.00000 -0.02012 -0.02085 1.81279 A9 1.89469 -0.00122 0.00000 -0.02493 -0.02466 1.87003 A10 1.81362 0.00203 0.00000 0.01874 0.01901 1.83264 A11 2.01840 -0.00161 0.00000 0.00639 0.00582 2.02422 A12 1.87079 0.00122 0.00000 0.00505 0.00496 1.87575 A13 2.06144 0.00020 0.00000 0.00939 0.00935 2.07079 A14 2.02697 0.00234 0.00000 0.01854 0.01823 2.04520 A15 2.19470 -0.00252 0.00000 -0.02758 -0.02763 2.16708 A16 2.00721 0.00465 0.00000 0.04573 0.04542 2.05262 A17 2.07213 -0.00218 0.00000 -0.02069 -0.02067 2.05147 A18 2.20313 -0.00255 0.00000 -0.02596 -0.02597 2.17716 A19 2.04736 -0.00106 0.00000 -0.05799 -0.05806 1.98930 A20 2.11301 -0.00054 0.00000 0.01131 0.01124 2.12425 A21 2.12270 0.00166 0.00000 0.04700 0.04693 2.16962 A22 2.05327 -0.00125 0.00000 -0.06464 -0.06465 1.98862 A23 2.10281 0.00244 0.00000 0.05722 0.05722 2.16003 A24 2.12659 -0.00104 0.00000 0.00748 0.00748 2.13407 A25 1.68754 0.00717 0.00000 0.07388 0.07406 1.76160 A26 1.86676 -0.00070 0.00000 -0.00354 -0.00433 1.86244 A27 1.95091 0.00049 0.00000 0.00688 0.00624 1.95715 A28 2.03833 -0.00100 0.00000 -0.01525 -0.01423 2.02410 A29 2.17727 0.01176 0.00000 0.02408 0.02441 2.20168 A30 2.01054 -0.00387 0.00000 -0.02365 -0.02404 1.98650 A31 2.09439 -0.00787 0.00000 0.00000 0.00000 2.09440 A32 2.17296 0.01248 0.00000 0.02612 0.02642 2.19937 A33 2.01527 -0.00356 0.00000 -0.02683 -0.02735 1.98792 A34 2.09439 -0.00894 0.00000 0.00000 0.00000 2.09440 D1 -0.05618 0.00044 0.00000 0.00683 0.00677 -0.04941 D2 3.07279 0.00236 0.00000 0.03478 0.03553 3.10832 D3 2.06728 0.00198 0.00000 0.01563 0.01577 2.08305 D4 -1.08693 0.00389 0.00000 0.04358 0.04452 -1.04241 D5 -2.33262 0.00042 0.00000 0.00221 0.00225 -2.33037 D6 0.79636 0.00233 0.00000 0.03016 0.03100 0.82736 D7 0.96190 -0.00458 0.00000 -0.05340 -0.05376 0.90814 D8 2.97312 -0.00143 0.00000 -0.01795 -0.01766 2.95545 D9 3.12069 -0.00228 0.00000 -0.03295 -0.03336 3.08733 D10 -1.15129 0.00087 0.00000 0.00251 0.00274 -1.14854 D11 -1.03340 -0.00355 0.00000 -0.02799 -0.02876 -1.06216 D12 0.97781 -0.00040 0.00000 0.00747 0.00734 0.98515 D13 2.36589 0.00224 0.00000 0.02252 0.02288 2.38876 D14 -0.81185 0.00132 0.00000 -0.00050 -0.00020 -0.81205 D15 0.07918 -0.00011 0.00000 0.00868 0.00871 0.08789 D16 -3.09855 -0.00103 0.00000 -0.01434 -0.01437 -3.11292 D17 -2.02722 -0.00119 0.00000 0.00365 0.00333 -2.02389 D18 1.07823 -0.00212 0.00000 -0.01937 -0.01975 1.05848 D19 3.11549 -0.00172 0.00000 -0.02610 -0.02666 3.08882 D20 0.01215 0.00056 0.00000 -0.00128 -0.00132 0.01083 D21 1.12856 -0.00361 0.00000 -0.04324 -0.04363 1.08493 D22 -1.97477 -0.00133 0.00000 -0.01842 -0.01828 -1.99305 D23 -0.86813 -0.00313 0.00000 -0.02799 -0.02902 -0.89715 D24 2.31172 -0.00085 0.00000 -0.00317 -0.00367 2.30805 D25 -1.05572 0.00346 0.00000 0.03288 0.03314 -1.02258 D26 3.10282 0.00116 0.00000 0.01713 0.01751 3.12033 D27 0.95760 0.00134 0.00000 -0.00268 -0.00220 0.95540 D28 -2.34106 -0.00064 0.00000 0.00701 0.00683 -2.33423 D29 0.84840 -0.00082 0.00000 -0.00313 -0.00336 0.84504 D30 -0.04284 0.00005 0.00000 0.00931 0.00925 -0.03360 D31 -3.13658 -0.00014 0.00000 -0.00082 -0.00094 -3.13751 D32 1.96990 0.00250 0.00000 0.03974 0.03997 2.00987 D33 -1.12383 0.00231 0.00000 0.02960 0.02978 -1.09405 D34 0.04935 0.00075 0.00000 0.00062 0.00076 0.05011 D35 -3.13384 -0.00170 0.00000 -0.02605 -0.02629 3.12306 D36 -3.10596 0.00286 0.00000 0.03134 0.03158 -3.07437 D37 -0.00596 0.00041 0.00000 0.00467 0.00454 -0.00142 D38 1.86617 0.01206 0.00000 0.28375 0.28357 2.14974 D39 -1.23774 0.01289 0.00000 0.30823 0.30841 -0.92933 D40 -1.29227 0.01679 0.00000 0.30661 0.30643 -0.98584 D41 1.88700 0.01762 0.00000 0.33110 0.33128 2.21827 D42 -1.21336 0.01733 0.00000 0.30365 0.30356 -0.90980 D43 1.87823 0.01766 0.00000 0.31368 0.31377 2.19199 D44 1.96374 0.01233 0.00000 0.30305 0.30296 2.26670 D45 -1.22786 0.01266 0.00000 0.31308 0.31317 -0.91469 D46 0.05882 0.00149 0.00000 0.01989 0.02046 0.07927 D47 -1.88357 -0.00127 0.00000 -0.01316 -0.01372 -1.89728 D48 -0.01909 -0.00075 0.00000 -0.00161 -0.00181 -0.02089 D49 3.08811 -0.00116 0.00000 -0.02290 -0.02272 3.06539 D50 -3.11527 -0.00151 0.00000 -0.01199 -0.01209 -3.12736 D51 -0.00807 -0.00191 0.00000 -0.03328 -0.03300 -0.04108 Item Value Threshold Converged? Maximum Force 0.057613 0.000450 NO RMS Force 0.007767 0.000300 NO Maximum Displacement 0.570585 0.001800 NO RMS Displacement 0.121789 0.001200 NO Predicted change in Energy=-1.056089D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.198167 0.067229 0.652468 2 6 0 -0.854396 1.353076 -1.759509 3 6 0 -1.578519 1.533481 0.591899 4 1 0 -2.002988 1.997541 1.475660 5 6 0 -1.379740 2.175510 -0.582221 6 1 0 -1.621601 3.211607 -0.765547 7 1 0 -0.748809 1.885935 -2.720919 8 1 0 -1.336295 -0.428805 1.622811 9 6 0 1.155371 -0.902060 0.587854 10 1 0 1.619110 -1.701747 -0.000609 11 1 0 1.559298 -0.802924 1.598549 12 6 0 1.552776 0.527022 -1.937794 13 1 0 1.652015 0.199170 -2.976080 14 1 0 2.504347 0.744961 -1.449216 15 16 0 -2.282243 -0.663247 -0.670052 16 8 0 -1.911221 0.353850 -1.991500 17 8 0 -1.822688 -2.025870 -0.881752 18 6 0 0.354463 0.623262 -1.281114 19 6 0 0.148652 -0.112687 0.071979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.754853 0.000000 3 C 1.515992 2.466986 0.000000 4 H 2.247552 3.492982 1.084694 0.000000 5 C 2.449954 1.529180 1.352875 2.157542 0.000000 6 H 3.475223 2.242923 2.158848 2.577290 1.079631 7 H 3.858672 1.104262 3.433279 4.381404 2.248546 8 H 1.098497 3.853234 2.229802 2.520573 3.412698 9 C 2.546142 3.825561 3.661424 4.378484 4.155394 10 H 3.390109 4.306264 4.587221 5.383652 4.936041 11 H 3.042342 4.663776 4.039557 4.532945 4.718556 12 C 3.806384 2.551202 4.149375 5.143691 3.626947 13 H 4.615983 3.015566 4.994718 6.034167 4.339127 14 H 4.311033 3.427425 4.632246 5.517239 4.228982 15 S 1.859536 2.700226 2.629327 3.429557 2.980062 16 O 2.753391 1.472804 2.859400 3.838143 2.363680 17 O 2.669255 3.622889 3.860084 4.666662 4.235270 18 C 2.541372 1.490916 2.841319 3.878920 2.430100 19 C 1.477585 2.551258 2.441988 3.324596 2.828393 6 7 8 9 10 6 H 0.000000 7 H 2.518462 0.000000 8 H 4.363285 4.956929 0.000000 9 C 5.144465 4.727239 2.739253 0.000000 10 H 5.935351 5.087100 3.604205 1.095830 0.000000 11 H 5.641235 5.587049 2.919762 1.092927 1.835420 12 C 4.319472 2.785179 4.683828 2.929010 2.953726 13 H 4.967675 2.945206 5.520339 3.763108 3.531005 14 H 4.855429 3.674516 5.056245 2.946535 2.978001 15 S 3.931928 3.613281 2.491385 3.668317 4.092333 16 O 3.123078 2.056827 3.742503 4.199329 4.544488 17 O 5.242624 4.453983 3.009988 3.505928 3.567555 18 C 3.296994 2.210110 3.521120 2.541870 2.940187 19 C 3.858261 3.549676 2.170272 1.379391 2.166248 11 12 13 14 15 11 H 0.000000 12 C 3.778164 0.000000 13 H 4.684017 1.093331 0.000000 14 H 3.546539 1.091647 1.831849 0.000000 15 S 4.463574 4.210853 4.641111 5.049910 0.000000 16 O 5.125532 3.468739 3.699997 4.465902 1.708323 17 O 4.368675 4.361908 4.627156 5.169406 1.453530 18 C 3.431923 1.369834 2.176328 2.159878 2.996785 19 C 2.190152 2.533768 3.412919 2.932387 2.600572 16 17 18 19 16 O 0.000000 17 O 2.627251 0.000000 18 C 2.389676 3.452155 0.000000 19 C 2.952741 2.907929 1.553976 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 -0.474983 -0.441168 1.202889 2 6 0 0.377903 1.470192 -0.588339 3 6 0 -0.513302 1.002487 1.663998 4 1 0 -0.908254 1.223205 2.649827 5 6 0 -0.064061 1.939928 0.798170 6 1 0 -0.051371 3.001751 0.993038 7 1 0 0.691859 2.258100 -1.295465 8 1 0 -0.813224 -1.190851 1.931082 9 6 0 1.600173 -1.867545 0.826044 10 1 0 1.930166 -2.503689 -0.002972 11 1 0 1.915821 -2.221778 1.810612 12 6 0 2.547883 0.199860 -1.019703 13 1 0 2.672462 0.234364 -2.105365 14 1 0 3.471978 0.000210 -0.473918 15 16 0 -1.560138 -0.388747 -0.306272 16 8 0 -0.846354 0.898068 -1.174019 17 8 0 -1.395546 -1.664095 -0.983875 18 6 0 1.342659 0.351550 -0.386558 19 6 0 0.848390 -0.730827 0.612940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3429238 1.1299907 0.9678901 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 351.7057459326 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996420 -0.075275 0.019958 0.032901 Ang= -9.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.449429498755E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003623385 0.035766032 0.000559922 2 6 -0.020815869 -0.017921011 0.007274627 3 6 0.002675475 -0.003106697 -0.008853780 4 1 0.001519737 -0.001190096 -0.000550755 5 6 -0.000353400 -0.006718551 0.004334679 6 1 0.000757657 0.000615096 0.000413642 7 1 -0.001951121 -0.000522511 0.000774228 8 1 -0.001694444 0.000705338 0.001973198 9 6 -0.016922123 0.014652873 -0.010742282 10 1 0.008993987 0.019169244 -0.001856834 11 1 -0.018636938 -0.012731227 -0.002342891 12 6 -0.016839172 0.001092993 0.011371596 13 1 -0.004004336 0.021983234 0.001063345 14 1 -0.004487248 -0.019326372 0.002833825 15 16 -0.012518692 -0.005445484 -0.007510675 16 8 0.006628604 0.005804265 0.003861277 17 8 0.001417096 -0.001954697 -0.002236813 18 6 0.023349558 -0.043183260 0.021027831 19 6 0.049257844 0.012310831 -0.021394141 ------------------------------------------------------------------- Cartesian Forces: Max 0.049257844 RMS 0.014148112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049040962 RMS 0.009196080 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= -4.32D-02 DEPred=-1.06D-01 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00314 0.00943 0.01097 0.01116 Eigenvalues --- 0.01367 0.01523 0.01626 0.01909 0.02084 Eigenvalues --- 0.02864 0.04864 0.05050 0.05298 0.06695 Eigenvalues --- 0.07806 0.07902 0.10882 0.11652 0.13200 Eigenvalues --- 0.13859 0.14936 0.15949 0.15996 0.15998 Eigenvalues --- 0.16001 0.16023 0.18461 0.20743 0.21777 Eigenvalues --- 0.26385 0.27745 0.29059 0.29575 0.32010 Eigenvalues --- 0.33065 0.33535 0.33628 0.33802 0.34127 Eigenvalues --- 0.34193 0.34278 0.34432 0.34972 0.35653 Eigenvalues --- 0.36050 0.47244 0.62535 0.939351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.50706447D-02 EMin= 3.11104413D-03 Quartic linear search produced a step of 0.32385. Iteration 1 RMS(Cart)= 0.07360306 RMS(Int)= 0.02880463 Iteration 2 RMS(Cart)= 0.03277087 RMS(Int)= 0.00195008 Iteration 3 RMS(Cart)= 0.00202417 RMS(Int)= 0.00046171 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00046169 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046169 Iteration 1 RMS(Cart)= 0.00010865 RMS(Int)= 0.00002559 Iteration 2 RMS(Cart)= 0.00005193 RMS(Int)= 0.00002860 Iteration 3 RMS(Cart)= 0.00002483 RMS(Int)= 0.00003180 Iteration 4 RMS(Cart)= 0.00001187 RMS(Int)= 0.00003362 Iteration 5 RMS(Cart)= 0.00000568 RMS(Int)= 0.00003454 Iteration 6 RMS(Cart)= 0.00000271 RMS(Int)= 0.00003499 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00003521 Iteration 8 RMS(Cart)= 0.00000062 RMS(Int)= 0.00003531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86481 -0.01222 0.01547 -0.06433 -0.04911 2.81570 R2 2.07586 0.00164 -0.00101 0.00192 0.00091 2.07677 R3 3.51401 0.01040 -0.03233 0.14306 0.11057 3.62459 R4 2.79223 0.01082 -0.02675 0.04354 0.01691 2.80914 R5 2.88973 -0.00864 0.00732 -0.03391 -0.02668 2.86306 R6 2.08675 -0.00111 0.00153 0.00183 0.00336 2.09011 R7 2.78320 -0.00919 0.01112 -0.05506 -0.04369 2.73951 R8 2.81742 0.01031 -0.02616 0.06578 0.03966 2.85708 R9 2.04977 -0.00155 0.00222 -0.00288 -0.00066 2.04912 R10 2.55656 -0.01767 0.00503 -0.01768 -0.01303 2.54353 R11 2.04021 0.00035 0.00044 -0.00103 -0.00060 2.03961 R12 2.07082 -0.00919 0.01699 -0.04815 -0.03115 2.03966 R13 2.06533 -0.01021 0.01663 -0.04811 -0.03147 2.03386 R14 2.60667 -0.03705 -0.01746 -0.19975 -0.21721 2.38946 R15 2.06610 -0.00797 0.01327 -0.03809 -0.02482 2.04128 R16 2.06291 -0.00650 0.01417 -0.03845 -0.02428 2.03863 R17 2.58861 -0.02974 -0.02282 -0.18442 -0.20724 2.38138 R18 3.22826 -0.00871 0.00840 -0.00976 -0.00117 3.22709 R19 2.74677 0.00261 -0.00253 0.00190 -0.00063 2.74614 R20 2.93659 -0.04904 0.13305 0.00348 0.13676 3.07335 A1 2.02694 -0.00284 0.00676 -0.00591 0.00101 2.02795 A2 1.77752 0.00379 -0.00355 0.00176 -0.00239 1.77514 A3 1.90791 0.00110 -0.00630 0.04866 0.04263 1.95054 A4 1.95794 -0.00373 0.00134 -0.00799 -0.00653 1.95141 A5 1.98959 -0.00059 0.00098 -0.03942 -0.03852 1.95107 A6 1.77639 0.00347 -0.00058 0.00939 0.00833 1.78472 A7 2.03042 -0.00289 0.00471 -0.01578 -0.01131 2.01911 A8 1.81279 0.00397 -0.00675 0.03218 0.02498 1.83778 A9 1.87003 0.00093 -0.00799 0.02482 0.01603 1.88606 A10 1.83264 -0.00433 0.00616 -0.01514 -0.00865 1.82399 A11 2.02422 -0.00019 0.00189 -0.04331 -0.04131 1.98291 A12 1.87575 0.00342 0.00161 0.02845 0.02928 1.90503 A13 2.07079 -0.00009 0.00303 -0.00924 -0.00615 2.06464 A14 2.04520 -0.00162 0.00590 -0.00374 0.00185 2.04705 A15 2.16708 0.00173 -0.00895 0.01329 0.00440 2.17148 A16 2.05262 -0.00345 0.01471 -0.01892 -0.00434 2.04828 A17 2.05147 0.00196 -0.00669 0.00774 0.00105 2.05251 A18 2.17716 0.00158 -0.00841 0.01125 0.00286 2.18002 A19 1.98930 0.00142 -0.01880 0.04964 0.02980 2.01910 A20 2.12425 0.00076 0.00364 -0.01794 -0.01532 2.10893 A21 2.16962 -0.00218 0.01520 -0.03207 -0.01789 2.15173 A22 1.98862 0.00132 -0.02094 0.05592 0.03293 2.02155 A23 2.16003 -0.00149 0.01853 -0.03183 -0.01535 2.14468 A24 2.13407 0.00021 0.00242 -0.02075 -0.02037 2.11370 A25 1.76160 -0.01147 0.02398 -0.05277 -0.02899 1.73261 A26 1.86244 0.00351 -0.00140 0.01195 0.01028 1.87272 A27 1.95715 0.00052 0.00202 -0.00400 -0.00221 1.95494 A28 2.02410 0.00170 -0.00461 0.00965 0.00558 2.02968 A29 2.20168 -0.00240 0.00791 0.03124 0.03862 2.24030 A30 1.98650 0.00020 -0.00778 -0.03040 -0.03804 1.94846 A31 2.09440 0.00227 0.00000 0.00000 0.00000 2.09439 A32 2.19937 0.00025 0.00855 0.03598 0.04405 2.24342 A33 1.98792 -0.00008 -0.00886 -0.03493 -0.04345 1.94447 A34 2.09440 -0.00018 0.00000 0.00000 0.00000 2.09439 D1 -0.04941 0.00042 0.00219 0.01080 0.01311 -0.03630 D2 3.10832 -0.00113 0.01151 -0.00937 0.00243 3.11075 D3 2.08305 -0.00312 0.00511 -0.00119 0.00385 2.08690 D4 -1.04241 -0.00466 0.01442 -0.02135 -0.00682 -1.04923 D5 -2.33037 0.00273 0.00073 0.02593 0.02655 -2.30382 D6 0.82736 0.00118 0.01004 0.00576 0.01587 0.84323 D7 0.90814 0.00365 -0.01741 0.01854 0.00126 0.90940 D8 2.95545 0.00051 -0.00572 -0.00454 -0.01011 2.94534 D9 3.08733 0.00064 -0.01080 0.00823 -0.00253 3.08480 D10 -1.14854 -0.00250 0.00089 -0.01485 -0.01390 -1.16244 D11 -1.06216 0.00018 -0.00932 -0.03701 -0.04640 -1.10856 D12 0.98515 -0.00295 0.00238 -0.06008 -0.05777 0.92738 D13 2.38876 -0.00243 0.00741 -0.01703 -0.00988 2.37888 D14 -0.81205 -0.00285 -0.00007 0.00348 0.00307 -0.80898 D15 0.08789 0.00106 0.00282 -0.01887 -0.01583 0.07206 D16 -3.11292 0.00063 -0.00465 0.00165 -0.00288 -3.11581 D17 -2.02389 0.00363 0.00108 0.00486 0.00588 -2.01801 D18 1.05848 0.00320 -0.00640 0.02538 0.01883 1.07732 D19 3.08882 0.00075 -0.00864 0.01621 0.00762 3.09644 D20 0.01083 -0.00071 -0.00043 0.01467 0.01430 0.02514 D21 1.08493 0.00487 -0.01413 0.02141 0.00757 1.09250 D22 -1.99305 0.00341 -0.00592 0.01987 0.01426 -1.97880 D23 -0.89715 -0.00110 -0.00940 -0.03482 -0.04447 -0.94162 D24 2.30805 -0.00256 -0.00119 -0.03636 -0.03779 2.27026 D25 -1.02258 -0.00336 0.01073 -0.01368 -0.00346 -1.02604 D26 3.12033 0.00005 0.00567 -0.00407 0.00160 3.12192 D27 0.95540 0.00086 -0.00071 0.04017 0.03970 0.99509 D28 -2.33423 0.00432 0.00221 0.04886 0.05143 -2.28280 D29 0.84504 0.00226 -0.00109 0.02279 0.02208 0.86712 D30 -0.03360 0.00098 0.00299 0.01304 0.01628 -0.01732 D31 -3.13751 -0.00108 -0.00030 -0.01303 -0.01307 3.13260 D32 2.00987 -0.00219 0.01294 -0.01207 0.00054 2.01041 D33 -1.09405 -0.00425 0.00965 -0.03814 -0.02881 -1.12286 D34 0.05011 0.00007 0.00025 0.02198 0.02230 0.07241 D35 3.12306 0.00164 -0.00851 0.02337 0.01498 3.13803 D36 -3.07437 -0.00155 0.01023 0.00083 0.01102 -3.06336 D37 -0.00142 0.00003 0.00147 0.00223 0.00369 0.00227 D38 2.14974 0.01666 0.09183 0.15303 0.24497 2.39470 D39 -0.92933 0.01710 0.09988 0.13233 0.23219 -0.69714 D40 -0.98584 0.01700 0.09924 0.23244 0.33171 -0.65413 D41 2.21827 0.01745 0.10728 0.21175 0.31893 2.53720 D42 -0.90980 0.01683 0.09831 0.23662 0.33458 -0.57522 D43 2.19199 0.01896 0.10161 0.26363 0.36544 2.55744 D44 2.26670 0.01548 0.09811 0.11144 0.20936 2.47606 D45 -0.91469 0.01761 0.10142 0.13845 0.24022 -0.67447 D46 0.07927 -0.00074 0.00662 -0.00616 0.00071 0.07999 D47 -1.89728 0.00107 -0.00444 0.00943 0.00480 -1.89249 D48 -0.02089 0.00033 -0.00059 -0.01702 -0.01783 -0.03873 D49 3.06539 -0.00005 -0.00736 0.00359 -0.00431 3.06108 D50 -3.12736 -0.00148 -0.00391 -0.04213 -0.04542 3.11041 D51 -0.04108 -0.00186 -0.01069 -0.02152 -0.03190 -0.07298 Item Value Threshold Converged? Maximum Force 0.049231 0.000450 NO RMS Force 0.009280 0.000300 NO Maximum Displacement 0.555997 0.001800 NO RMS Displacement 0.100272 0.001200 NO Predicted change in Energy=-4.300017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154228 0.099568 0.667605 2 6 0 -0.861242 1.302922 -1.762060 3 6 0 -1.535125 1.537228 0.577239 4 1 0 -1.945627 2.016600 1.458995 5 6 0 -1.349214 2.151660 -0.605796 6 1 0 -1.584485 3.185311 -0.808604 7 1 0 -0.760512 1.825761 -2.731503 8 1 0 -1.285323 -0.376186 1.649554 9 6 0 1.130328 -0.862261 0.586985 10 1 0 1.711645 -1.510114 -0.051247 11 1 0 1.340139 -0.934323 1.640146 12 6 0 1.504513 0.518275 -1.923952 13 1 0 1.586099 0.493391 -3.000775 14 1 0 2.436895 0.558495 -1.382793 15 16 0 -2.289097 -0.688129 -0.663002 16 8 0 -1.906070 0.322974 -1.984824 17 8 0 -1.830826 -2.051612 -0.869591 18 6 0 0.399308 0.592848 -1.323128 19 6 0 0.202187 -0.147101 0.111660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727118 0.000000 3 C 1.490005 2.445678 0.000000 4 H 2.219826 3.472813 1.084345 0.000000 5 C 2.422943 1.515064 1.345980 2.153442 0.000000 6 H 3.447626 2.230594 2.153875 2.576493 1.079314 7 H 3.832583 1.106041 3.410433 4.359036 2.229665 8 H 1.098977 3.826011 2.207580 2.489526 3.388316 9 C 2.480083 3.764622 3.586402 4.302296 4.081001 10 H 3.364677 4.178493 4.496977 5.300396 4.804682 11 H 2.869953 4.628860 3.937699 4.420071 4.669064 12 C 3.736359 2.497734 4.066155 5.058930 3.542490 13 H 4.595813 2.859936 4.861463 5.889211 4.135437 14 H 4.160638 3.402311 4.536142 5.422945 4.180492 15 S 1.918049 2.685327 2.656856 3.454911 2.991831 16 O 2.765964 1.449685 2.859402 3.837946 2.357095 17 O 2.729163 3.604094 3.880790 4.688907 4.238990 18 C 2.572900 1.511904 2.871460 3.907174 2.449855 19 C 1.486533 2.596974 2.464138 3.333170 2.864592 6 7 8 9 10 6 H 0.000000 7 H 2.494964 0.000000 8 H 4.337776 4.931293 0.000000 9 C 5.069588 4.670449 2.683411 0.000000 10 H 5.786630 4.942004 3.627718 1.079344 0.000000 11 H 5.614373 5.580512 2.684149 1.076272 1.824928 12 C 4.230720 2.737151 4.620951 2.889757 2.768445 13 H 4.701559 2.711882 5.534147 3.862323 3.567844 14 H 4.837495 3.694373 4.891182 2.757841 2.564790 15 S 3.939698 3.596514 2.540233 3.644895 4.129872 16 O 3.111251 2.031798 3.752713 4.151950 4.492971 17 O 5.243069 4.432417 3.074202 3.507792 3.675869 18 C 3.304699 2.201994 3.551598 2.510032 2.786101 19 C 3.891536 3.592012 2.151809 1.264450 2.040297 11 12 13 14 15 11 H 0.000000 12 C 3.852253 0.000000 13 H 4.861791 1.080196 0.000000 14 H 3.545355 1.078799 1.829196 0.000000 15 S 4.305398 4.175749 4.677426 4.940361 0.000000 16 O 5.025840 3.416712 3.640939 4.390815 1.707704 17 O 4.195489 4.340563 4.763861 5.028865 1.453195 18 C 3.463871 1.260170 2.057392 2.038750 3.050277 19 C 2.061776 2.506490 3.465934 2.779420 2.664452 16 17 18 19 16 O 0.000000 17 O 2.624513 0.000000 18 C 2.413595 3.488892 0.000000 19 C 3.010143 2.953500 1.626345 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 -0.427419 -0.425852 1.228570 2 6 0 0.426339 1.436164 -0.571755 3 6 0 -0.379650 0.988929 1.693572 4 1 0 -0.723362 1.211878 2.697544 5 6 0 0.085347 1.907919 0.827027 6 1 0 0.169981 2.963991 1.033105 7 1 0 0.763506 2.221591 -1.273715 8 1 0 -0.781616 -1.165288 1.960369 9 6 0 1.492768 -1.922017 0.754038 10 1 0 1.928672 -2.433134 -0.090787 11 1 0 1.570276 -2.432071 1.698602 12 6 0 2.481626 0.102002 -1.055988 13 1 0 2.657552 0.448817 -2.063755 14 1 0 3.330561 -0.336103 -0.554809 15 16 0 -1.602147 -0.299488 -0.282375 16 8 0 -0.824259 0.961903 -1.130923 17 8 0 -1.526297 -1.563348 -0.995594 18 6 0 1.388468 0.275898 -0.453666 19 6 0 0.853062 -0.842429 0.598799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3560237 1.1305889 0.9769364 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0617041808 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.011072 -0.013224 0.027739 Ang= -3.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.286999686014E-01 A.U. after 16 cycles NFock= 15 Conv=0.44D-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 -0.002816220 0.011426192 -0.007564584 2 6 -0.005008308 -0.013679436 0.003316022 3 6 0.001648061 0.001156583 -0.001697299 4 1 0.000627193 0.000453182 0.000067479 5 6 -0.001667864 0.000488421 0.001331296 6 1 0.000376802 0.001460278 0.000404599 7 1 -0.002122854 0.000558999 -0.000585329 8 1 -0.004336194 0.000148577 0.001226747 9 6 0.071030631 -0.062212891 0.041573513 10 1 0.018873835 0.006754436 -0.000321156 11 1 -0.004412572 -0.014418544 0.005623796 12 6 0.092476899 0.003968391 -0.054331811 13 1 0.005941518 0.012803871 -0.005110513 14 1 0.009612524 -0.018006614 -0.001712517 15 16 0.001418093 0.001999790 0.003864415 16 8 0.000837498 -0.001749987 0.003368964 17 8 0.001286164 0.000514831 -0.000531648 18 6 -0.114156332 -0.031016197 0.098804751 19 6 -0.069608873 0.099350116 -0.087726726 ------------------------------------------------------------------- Cartesian Forces: Max 0.114156332 RMS 0.035077608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123976660 RMS 0.018118203 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= -1.62D-02 DEPred=-4.30D-02 R= 3.78D-01 Trust test= 3.78D-01 RLast= 9.19D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00314 0.00339 0.01087 0.01099 0.01116 Eigenvalues --- 0.01465 0.01624 0.01871 0.01918 0.02139 Eigenvalues --- 0.03406 0.04991 0.05039 0.05417 0.06874 Eigenvalues --- 0.07827 0.08011 0.10932 0.11613 0.13144 Eigenvalues --- 0.14566 0.14708 0.15937 0.15995 0.16000 Eigenvalues --- 0.16001 0.16019 0.18479 0.21164 0.22083 Eigenvalues --- 0.27731 0.28967 0.29029 0.31299 0.32008 Eigenvalues --- 0.32834 0.33520 0.33635 0.34118 0.34168 Eigenvalues --- 0.34263 0.34400 0.34886 0.35647 0.36050 Eigenvalues --- 0.39961 0.50473 0.81871 0.939231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.25576354D-02 EMin= 3.13925638D-03 Quartic linear search produced a step of -0.28911. Iteration 1 RMS(Cart)= 0.05437009 RMS(Int)= 0.00296197 Iteration 2 RMS(Cart)= 0.00303094 RMS(Int)= 0.00024038 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00024016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024016 Iteration 1 RMS(Cart)= 0.00002175 RMS(Int)= 0.00000527 Iteration 2 RMS(Cart)= 0.00001022 RMS(Int)= 0.00000589 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000651 Iteration 4 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000685 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000701 Iteration 6 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81570 -0.00222 0.01420 -0.02492 -0.01062 2.80508 R2 2.07677 0.00155 -0.00026 0.00463 0.00437 2.08114 R3 3.62459 -0.00765 -0.03197 0.01182 -0.02004 3.60454 R4 2.80914 0.00906 -0.00489 0.01120 0.00626 2.81540 R5 2.86306 -0.00247 0.00771 -0.01964 -0.01189 2.85117 R6 2.09011 0.00058 -0.00097 -0.00042 -0.00139 2.08872 R7 2.73951 -0.00196 0.01263 -0.01572 -0.00318 2.73632 R8 2.85708 0.00436 -0.01147 0.00375 -0.00779 2.84929 R9 2.04912 0.00002 0.00019 -0.00175 -0.00156 2.04756 R10 2.54353 -0.00936 0.00377 -0.02646 -0.02253 2.52100 R11 2.03961 0.00124 0.00017 0.00231 0.00248 2.04209 R12 2.03966 0.00630 0.00901 -0.00614 0.00287 2.04254 R13 2.03386 0.00561 0.00910 -0.00895 0.00015 2.03401 R14 2.38946 0.11990 0.06280 0.06834 0.13114 2.52060 R15 2.04128 0.00525 0.00718 -0.00575 0.00142 2.04270 R16 2.03863 0.00678 0.00702 -0.00053 0.00649 2.04512 R17 2.38138 0.12398 0.05991 0.08861 0.14852 2.52989 R18 3.22709 -0.00766 0.00034 -0.01187 -0.01153 3.21556 R19 2.74614 0.00000 0.00018 0.00015 0.00033 2.74647 R20 3.07335 -0.04521 -0.03954 -0.03847 -0.07819 2.99516 A1 2.02795 -0.00310 -0.00029 -0.02258 -0.02287 2.00508 A2 1.77514 0.00552 0.00069 0.01405 0.01459 1.78973 A3 1.95054 -0.00061 -0.01233 0.01597 0.00328 1.95382 A4 1.95141 -0.00441 0.00189 -0.01820 -0.01634 1.93507 A5 1.95107 0.00249 0.01114 -0.00980 0.00133 1.95240 A6 1.78472 0.00056 -0.00241 0.02846 0.02609 1.81082 A7 2.01911 -0.00366 0.00327 -0.01952 -0.01616 2.00295 A8 1.83778 0.00373 -0.00722 0.01228 0.00489 1.84267 A9 1.88606 0.00179 -0.00464 0.01883 0.01434 1.90040 A10 1.82399 -0.00184 0.00250 -0.01975 -0.01735 1.80664 A11 1.98291 0.00089 0.01194 -0.00998 0.00196 1.98487 A12 1.90503 -0.00073 -0.00847 0.02104 0.01267 1.91770 A13 2.06464 0.00170 0.00178 0.00499 0.00673 2.07136 A14 2.04705 -0.00280 -0.00054 -0.01144 -0.01187 2.03518 A15 2.17148 0.00110 -0.00127 0.00647 0.00515 2.17663 A16 2.04828 -0.00461 0.00126 -0.01901 -0.01773 2.03055 A17 2.05251 0.00284 -0.00030 0.01258 0.01226 2.06477 A18 2.18002 0.00185 -0.00083 0.00691 0.00605 2.18607 A19 2.01910 -0.00842 -0.00862 -0.01302 -0.02274 1.99636 A20 2.10893 0.00749 0.00443 0.02197 0.02530 2.13423 A21 2.15173 0.00123 0.00517 -0.00324 0.00083 2.15256 A22 2.02155 -0.00858 -0.00952 -0.01458 -0.02482 1.99674 A23 2.14468 0.00128 0.00444 0.00026 0.00398 2.14866 A24 2.11370 0.00767 0.00589 0.01889 0.02406 2.13776 A25 1.73261 -0.00497 0.00838 -0.03268 -0.02416 1.70845 A26 1.87272 0.00006 -0.00297 0.00296 -0.00015 1.87257 A27 1.95494 -0.00044 0.00064 -0.00591 -0.00538 1.94956 A28 2.02968 -0.00102 -0.00161 -0.00087 -0.00258 2.02710 A29 2.24030 -0.00765 -0.01116 0.01553 0.00450 2.24480 A30 1.94846 0.00184 0.01100 -0.01544 -0.00448 1.94398 A31 2.09439 0.00581 0.00000 0.00000 0.00000 2.09440 A32 2.24342 -0.00530 -0.01274 0.01863 0.00593 2.24935 A33 1.94447 0.00198 0.01256 -0.01902 -0.00655 1.93791 A34 2.09439 0.00329 0.00000 0.00000 0.00000 2.09440 D1 -0.03630 0.00080 -0.00379 0.00881 0.00502 -0.03128 D2 3.11075 0.00018 -0.00070 0.00472 0.00406 3.11481 D3 2.08690 -0.00247 -0.00111 -0.01622 -0.01739 2.06951 D4 -1.04923 -0.00309 0.00197 -0.02030 -0.01835 -1.06758 D5 -2.30382 0.00066 -0.00768 0.02852 0.02087 -2.28295 D6 0.84323 0.00004 -0.00459 0.02443 0.01991 0.86314 D7 0.90940 0.00308 -0.00036 0.02202 0.02166 0.93106 D8 2.94534 0.00048 0.00292 0.00245 0.00554 2.95089 D9 3.08480 0.00052 0.00073 -0.00584 -0.00518 3.07962 D10 -1.16244 -0.00208 0.00402 -0.02541 -0.02129 -1.18373 D11 -1.10856 0.00167 0.01341 -0.00946 0.00360 -1.10496 D12 0.92738 -0.00093 0.01670 -0.02903 -0.01252 0.91487 D13 2.37888 -0.00235 0.00286 -0.01300 -0.01011 2.36878 D14 -0.80898 -0.00291 -0.00089 -0.02334 -0.02416 -0.83314 D15 0.07206 0.00031 0.00458 0.01313 0.01772 0.08978 D16 -3.11581 -0.00026 0.00083 0.00279 0.00367 -3.11214 D17 -2.01801 0.00398 -0.00170 0.02264 0.02097 -1.99704 D18 1.07732 0.00341 -0.00545 0.01230 0.00692 1.08424 D19 3.09644 0.00026 -0.00220 -0.00569 -0.00791 3.08853 D20 0.02514 -0.00101 -0.00414 -0.01324 -0.01736 0.00778 D21 1.09250 0.00199 -0.00219 0.02071 0.01839 1.11089 D22 -1.97880 0.00071 -0.00412 0.01316 0.00895 -1.96985 D23 -0.94162 0.00011 0.01286 -0.01851 -0.00575 -0.94737 D24 2.27026 -0.00116 0.01092 -0.02605 -0.01520 2.25507 D25 -1.02604 -0.00343 0.00100 -0.01647 -0.01528 -1.04132 D26 3.12192 -0.00013 -0.00046 0.00957 0.00911 3.13104 D27 0.99509 0.00024 -0.01148 0.02164 0.01022 1.00531 D28 -2.28280 0.00400 -0.01487 0.02985 0.01492 -2.26788 D29 0.86712 0.00304 -0.00638 0.01791 0.01144 0.87856 D30 -0.01732 0.00128 -0.00471 0.01152 0.00676 -0.01056 D31 3.13260 0.00032 0.00378 -0.00041 0.00328 3.13588 D32 2.01041 -0.00095 -0.00016 -0.00526 -0.00537 2.00504 D33 -1.12286 -0.00192 0.00833 -0.01719 -0.00885 -1.13171 D34 0.07241 -0.00111 -0.00645 -0.00377 -0.01027 0.06214 D35 3.13803 0.00028 -0.00433 0.00452 0.00008 3.13812 D36 -3.06336 -0.00177 -0.00318 -0.00812 -0.01130 -3.07465 D37 0.00227 -0.00038 -0.00107 0.00017 -0.00094 0.00133 D38 2.39470 0.01519 -0.07082 0.22889 0.15802 2.55272 D39 -0.69714 0.01585 -0.06713 0.24038 0.17329 -0.52385 D40 -0.65413 0.01154 -0.09590 0.15247 0.05653 -0.59761 D41 2.53720 0.01220 -0.09221 0.16396 0.07180 2.60901 D42 -0.57522 0.01051 -0.09673 0.15453 0.05785 -0.51737 D43 2.55744 0.01153 -0.10565 0.16728 0.06158 2.61901 D44 2.47606 0.01518 -0.06053 0.21695 0.15648 2.63254 D45 -0.67447 0.01619 -0.06945 0.22971 0.16020 -0.51427 D46 0.07999 -0.00073 -0.00021 -0.00718 -0.00730 0.07268 D47 -1.89249 0.00188 -0.00139 0.00814 0.00665 -1.88583 D48 -0.03873 0.00071 0.00516 0.00406 0.00924 -0.02949 D49 3.06108 -0.00005 0.00125 -0.00466 -0.00319 3.05789 D50 3.11041 -0.00009 0.01313 -0.00684 0.00608 3.11648 D51 -0.07298 -0.00086 0.00922 -0.01556 -0.00635 -0.07933 Item Value Threshold Converged? Maximum Force 0.123977 0.000450 NO RMS Force 0.018271 0.000300 NO Maximum Displacement 0.281512 0.001800 NO RMS Displacement 0.054188 0.001200 NO Predicted change in Energy=-3.100888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178496 0.115263 0.640241 2 6 0 -0.884702 1.295420 -1.736436 3 6 0 -1.557571 1.548770 0.571255 4 1 0 -1.960792 2.023280 1.457975 5 6 0 -1.375793 2.159116 -0.600983 6 1 0 -1.605921 3.194591 -0.807351 7 1 0 -0.793497 1.815298 -2.707573 8 1 0 -1.315360 -0.353242 1.627464 9 6 0 1.166328 -0.881370 0.596303 10 1 0 1.860615 -1.418656 -0.034217 11 1 0 1.339104 -1.002773 1.651739 12 6 0 1.551539 0.515745 -1.941801 13 1 0 1.641741 0.543756 -3.018616 14 1 0 2.492309 0.413037 -1.416798 15 16 0 -2.330283 -0.680639 -0.655236 16 8 0 -1.934265 0.325399 -1.969202 17 8 0 -1.869622 -2.043218 -0.863699 18 6 0 0.376863 0.591884 -1.304130 19 6 0 0.187165 -0.126356 0.095970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.669772 0.000000 3 C 1.484385 2.417101 0.000000 4 H 2.218378 3.448480 1.083522 0.000000 5 C 2.399354 1.508773 1.334057 2.144757 0.000000 6 H 3.429354 2.233877 2.147468 2.574802 1.080627 7 H 3.774414 1.105304 3.377211 4.331007 2.212465 8 H 1.101289 3.770859 2.189039 2.468434 3.358805 9 C 2.548217 3.792995 3.650457 4.354119 4.140100 10 H 3.470446 4.219067 4.566860 5.355064 4.857573 11 H 2.934526 4.659049 4.008559 4.481502 4.737401 12 C 3.778944 2.566191 4.129062 5.115429 3.614932 13 H 4.639459 2.931194 4.912517 5.933558 4.190447 14 H 4.218398 3.504992 4.652286 5.539613 4.321638 15 S 1.907442 2.676473 2.659253 3.451574 2.996365 16 O 2.724800 1.448000 2.844724 3.824793 2.355086 17 O 2.720024 3.588627 3.880572 4.683469 4.239398 18 C 2.535130 1.507779 2.859149 3.891369 2.454065 19 C 1.489846 2.555006 2.464964 3.330122 2.855164 6 7 8 9 10 6 H 0.000000 7 H 2.484618 0.000000 8 H 4.312756 4.875187 0.000000 9 C 5.125336 4.693456 2.738793 0.000000 10 H 5.822083 4.964837 3.739399 1.080864 0.000000 11 H 5.686665 5.611872 2.732885 1.076353 1.813113 12 C 4.293338 2.788268 4.659818 2.922720 2.734285 13 H 4.739613 2.764770 5.579884 3.914670 3.578492 14 H 4.990386 3.798547 4.934881 2.736108 2.380266 15 S 3.945281 3.578197 2.519520 3.719265 4.300461 16 O 3.112871 2.016517 3.712089 4.201403 4.602935 17 O 5.244745 4.409768 3.060901 3.563494 3.872052 18 C 3.309427 2.199122 3.514417 2.530885 2.802939 19 C 3.880700 3.548460 2.157437 1.333844 2.118354 11 12 13 14 15 11 H 0.000000 12 C 3.906988 0.000000 13 H 4.929052 1.080949 0.000000 14 H 3.570759 1.082231 1.818344 0.000000 15 S 4.346298 4.260884 4.781389 5.003348 0.000000 16 O 5.058676 3.491105 3.733198 4.461770 1.701601 17 O 4.207835 4.406239 4.864748 5.036422 1.453370 18 C 3.493708 1.338763 2.131125 2.125980 3.060885 19 C 2.124968 2.535019 3.502211 2.809465 2.684974 16 17 18 19 16 O 0.000000 17 O 2.614701 0.000000 18 C 2.419638 3.490621 0.000000 19 C 2.994909 2.970807 1.584971 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 -0.416467 -0.407972 1.208063 2 6 0 0.333033 1.433872 -0.573380 3 6 0 -0.458480 1.002307 1.669305 4 1 0 -0.818839 1.211803 2.669441 5 6 0 -0.046688 1.927483 0.800867 6 1 0 -0.021401 2.991448 0.988203 7 1 0 0.619691 2.227378 -1.287434 8 1 0 -0.737344 -1.149882 1.956024 9 6 0 1.641547 -1.852763 0.795064 10 1 0 2.248905 -2.279649 0.009475 11 1 0 1.693144 -2.379271 1.732433 12 6 0 2.541912 0.220720 -1.057584 13 1 0 2.726621 0.607654 -2.049862 14 1 0 3.388214 -0.283548 -0.609574 15 16 0 -1.603436 -0.391071 -0.284973 16 8 0 -0.883240 0.890894 -1.141321 17 8 0 -1.442941 -1.658022 -0.978775 18 6 0 1.364433 0.343120 -0.432407 19 6 0 0.901618 -0.758730 0.608679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3574024 1.1110293 0.9572187 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 351.9749737359 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.007802 0.003059 -0.028815 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.265125629841E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002904292 -0.000270730 0.001750322 2 6 0.001001700 -0.008446740 -0.007162940 3 6 -0.001336040 -0.000591259 0.010364464 4 1 0.000158707 0.000339949 0.001076905 5 6 -0.000389092 0.009829259 -0.007453059 6 1 0.000513810 0.001054136 -0.000283653 7 1 -0.000575098 0.001061520 -0.002364249 8 1 -0.002686625 -0.000888558 0.001258286 9 6 -0.002445904 0.001429265 0.003737004 10 1 0.007914343 0.008319021 0.001120031 11 1 -0.007052557 -0.011361705 0.001271904 12 6 -0.010675384 0.004542153 0.000436555 13 1 0.001597825 0.012045520 0.000530917 14 1 -0.000840989 -0.011320331 -0.001740157 15 16 0.002831330 0.000813906 0.003369147 16 8 0.000712339 -0.002276719 0.001587313 17 8 0.000624523 -0.000220465 -0.000345343 18 6 -0.000593947 -0.034932518 0.038988301 19 6 0.008336766 0.030874297 -0.046141747 ------------------------------------------------------------------- Cartesian Forces: Max 0.046141747 RMS 0.011151219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039192701 RMS 0.005619421 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 DE= -3.14D-02 DEPred=-3.10D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-01 DXNew= 2.4000D+00 1.2750D+00 Trust test= 1.01D+00 RLast= 4.25D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.00314 0.01085 0.01097 0.01115 Eigenvalues --- 0.01465 0.01619 0.01852 0.01931 0.02122 Eigenvalues --- 0.03467 0.05029 0.05130 0.05462 0.06958 Eigenvalues --- 0.07919 0.08204 0.10840 0.11725 0.12944 Eigenvalues --- 0.14435 0.14632 0.15951 0.15987 0.15999 Eigenvalues --- 0.16002 0.16006 0.18338 0.21153 0.22036 Eigenvalues --- 0.27090 0.28067 0.29016 0.29554 0.31424 Eigenvalues --- 0.31949 0.33510 0.33648 0.34112 0.34157 Eigenvalues --- 0.34247 0.34409 0.34845 0.35057 0.35653 Eigenvalues --- 0.36051 0.50983 0.93825 1.006551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38948554D-02 EMin= 3.10980788D-03 Quartic linear search produced a step of 0.34921. Iteration 1 RMS(Cart)= 0.06530406 RMS(Int)= 0.01790126 Iteration 2 RMS(Cart)= 0.02125782 RMS(Int)= 0.00088066 Iteration 3 RMS(Cart)= 0.00084521 RMS(Int)= 0.00034149 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00034148 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034148 Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000850 Iteration 4 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000896 Iteration 5 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000918 Iteration 6 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80508 0.00372 -0.00371 0.01229 0.00862 2.81370 R2 2.08114 0.00184 0.00153 0.00558 0.00711 2.08824 R3 3.60454 -0.00509 -0.00700 -0.01577 -0.02275 3.58179 R4 2.81540 0.00234 0.00219 -0.00982 -0.00760 2.80780 R5 2.85117 0.00281 -0.00415 0.01322 0.00911 2.86027 R6 2.08872 0.00253 -0.00049 0.01003 0.00955 2.09827 R7 2.73632 0.00021 -0.00111 -0.00517 -0.00635 2.72997 R8 2.84929 0.00182 -0.00272 -0.00877 -0.01152 2.83777 R9 2.04756 0.00097 -0.00054 0.00384 0.00330 2.05086 R10 2.52100 0.00744 -0.00787 0.02274 0.01496 2.53596 R11 2.04209 0.00095 0.00087 0.00328 0.00415 2.04624 R12 2.04254 0.00030 0.00100 -0.00002 0.00098 2.04352 R13 2.03401 0.00140 0.00005 0.00322 0.00327 2.03728 R14 2.52060 0.00205 0.04579 -0.01878 0.02702 2.54762 R15 2.04270 -0.00008 0.00050 -0.00073 -0.00023 2.04247 R16 2.04512 -0.00050 0.00227 -0.00128 0.00099 2.04611 R17 2.52989 -0.00863 0.05186 -0.05804 -0.00617 2.52372 R18 3.21556 -0.00212 -0.00403 -0.00059 -0.00472 3.21084 R19 2.74647 0.00045 0.00012 -0.00120 -0.00109 2.74538 R20 2.99516 -0.03919 -0.02730 -0.02119 -0.04849 2.94667 A1 2.00508 -0.00236 -0.00799 -0.00510 -0.01297 1.99210 A2 1.78973 0.00544 0.00510 0.01423 0.01925 1.80898 A3 1.95382 -0.00168 0.00115 -0.00116 -0.00034 1.95348 A4 1.93507 -0.00225 -0.00571 -0.01464 -0.02038 1.91469 A5 1.95240 0.00370 0.00046 0.00726 0.00775 1.96015 A6 1.81082 -0.00293 0.00911 -0.00039 0.00869 1.81951 A7 2.00295 -0.00260 -0.00564 -0.00164 -0.00725 1.99569 A8 1.84267 0.00451 0.00171 0.00886 0.01049 1.85316 A9 1.90040 -0.00036 0.00501 0.00315 0.00810 1.90850 A10 1.80664 -0.00013 -0.00606 -0.00279 -0.00888 1.79776 A11 1.98487 0.00274 0.00069 0.00208 0.00278 1.98765 A12 1.91770 -0.00420 0.00442 -0.01016 -0.00581 1.91188 A13 2.07136 0.00154 0.00235 0.00210 0.00441 2.07577 A14 2.03518 -0.00362 -0.00415 -0.00571 -0.00978 2.02540 A15 2.17663 0.00208 0.00180 0.00361 0.00537 2.18200 A16 2.03055 -0.00498 -0.00619 -0.01244 -0.01859 2.01197 A17 2.06477 0.00223 0.00428 0.00528 0.00947 2.07424 A18 2.18607 0.00283 0.00211 0.00786 0.00989 2.19597 A19 1.99636 -0.00188 -0.00794 -0.01270 -0.02167 1.97470 A20 2.13423 0.00142 0.00884 0.01132 0.01914 2.15337 A21 2.15256 0.00047 0.00029 0.00118 0.00044 2.15300 A22 1.99674 -0.00122 -0.00867 -0.00815 -0.01852 1.97822 A23 2.14866 0.00002 0.00139 -0.00010 -0.00040 2.14826 A24 2.13776 0.00121 0.00840 0.00783 0.01454 2.15230 A25 1.70845 -0.00170 -0.00844 -0.00503 -0.01348 1.69497 A26 1.87257 -0.00010 -0.00005 -0.00271 -0.00286 1.86971 A27 1.94956 -0.00173 -0.00188 -0.00367 -0.00564 1.94392 A28 2.02710 -0.00070 -0.00090 0.00466 0.00373 2.03083 A29 2.24480 -0.01232 0.00157 -0.00453 -0.00302 2.24178 A30 1.94398 0.00483 -0.00157 0.00457 0.00302 1.94699 A31 2.09440 0.00749 0.00000 0.00000 0.00000 2.09439 A32 2.24935 -0.01087 0.00207 -0.00211 -0.00024 2.24911 A33 1.93791 0.00510 -0.00229 0.00130 -0.00100 1.93691 A34 2.09440 0.00571 0.00000 0.00000 0.00000 2.09439 D1 -0.03128 0.00037 0.00175 0.01474 0.01653 -0.01476 D2 3.11481 -0.00052 0.00142 0.01477 0.01620 3.13101 D3 2.06951 0.00000 -0.00607 0.00364 -0.00252 2.06699 D4 -1.06758 -0.00090 -0.00641 0.00367 -0.00285 -1.07044 D5 -2.28295 -0.00122 0.00729 0.01006 0.01740 -2.26554 D6 0.86314 -0.00211 0.00695 0.01009 0.01707 0.88022 D7 0.93106 0.00270 0.00756 0.00592 0.01352 0.94458 D8 2.95089 0.00008 0.00194 -0.00099 0.00109 2.95198 D9 3.07962 0.00200 -0.00181 0.00088 -0.00097 3.07865 D10 -1.18373 -0.00062 -0.00744 -0.00602 -0.01340 -1.19714 D11 -1.10496 0.00354 0.00126 0.00184 0.00286 -1.10210 D12 0.91487 0.00091 -0.00437 -0.00506 -0.00957 0.90530 D13 2.36878 -0.00182 -0.00353 0.00394 0.00038 2.36916 D14 -0.83314 -0.00256 -0.00844 -0.01204 -0.02047 -0.85361 D15 0.08978 -0.00031 0.00619 0.00568 0.01192 0.10170 D16 -3.11214 -0.00105 0.00128 -0.01030 -0.00893 -3.12107 D17 -1.99704 0.00224 0.00732 0.01966 0.02705 -1.96999 D18 1.08424 0.00151 0.00242 0.00368 0.00619 1.09043 D19 3.08853 0.00128 -0.00276 -0.00003 -0.00275 3.08577 D20 0.00778 -0.00010 -0.00606 -0.01215 -0.01817 -0.01039 D21 1.11089 -0.00007 0.00642 -0.00135 0.00516 1.11605 D22 -1.96985 -0.00145 0.00312 -0.01346 -0.01026 -1.98012 D23 -0.94737 0.00261 -0.00201 0.00421 0.00217 -0.94521 D24 2.25507 0.00122 -0.00531 -0.00790 -0.01325 2.24181 D25 -1.04132 -0.00303 -0.00534 -0.00244 -0.00773 -1.04904 D26 3.13104 -0.00205 0.00318 -0.00325 0.00000 3.13104 D27 1.00531 -0.00307 0.00357 0.00105 0.00466 1.00997 D28 -2.26788 0.00303 0.00521 0.01611 0.02132 -2.24657 D29 0.87856 0.00261 0.00400 0.00677 0.01074 0.88930 D30 -0.01056 0.00139 0.00236 0.01823 0.02062 0.01006 D31 3.13588 0.00097 0.00115 0.00889 0.01004 -3.13726 D32 2.00504 0.00013 -0.00188 0.00932 0.00741 2.01244 D33 -1.13171 -0.00028 -0.00309 -0.00002 -0.00316 -1.13487 D34 0.06214 -0.00061 -0.00359 -0.00845 -0.01202 0.05012 D35 3.13812 0.00082 0.00003 0.00444 0.00452 -3.14055 D36 -3.07465 -0.00157 -0.00395 -0.00840 -0.01236 -3.08702 D37 0.00133 -0.00013 -0.00033 0.00448 0.00417 0.00550 D38 2.55272 0.00941 0.05518 0.22427 0.27943 2.83215 D39 -0.52385 0.01029 0.06051 0.24147 0.30194 -0.22191 D40 -0.59761 0.01088 0.01974 0.19373 0.21351 -0.38410 D41 2.60901 0.01176 0.02507 0.21093 0.23602 2.84503 D42 -0.51737 0.01018 0.02020 0.15073 0.17100 -0.34637 D43 2.61901 0.01061 0.02150 0.16078 0.18236 2.80137 D44 2.63254 0.00962 0.05464 0.21568 0.27025 2.90279 D45 -0.51427 0.01006 0.05594 0.22573 0.28161 -0.23266 D46 0.07268 -0.00060 -0.00255 -0.00468 -0.00713 0.06555 D47 -1.88583 0.00088 0.00232 0.00195 0.00420 -1.88163 D48 -0.02949 0.00063 0.00323 0.00318 0.00642 -0.02307 D49 3.05789 -0.00069 -0.00111 -0.01127 -0.01233 3.04556 D50 3.11648 0.00031 0.00212 -0.00523 -0.00313 3.11335 D51 -0.07933 -0.00101 -0.00222 -0.01968 -0.02188 -0.10121 Item Value Threshold Converged? Maximum Force 0.040362 0.000450 NO RMS Force 0.005527 0.000300 NO Maximum Displacement 0.442580 0.001800 NO RMS Displacement 0.082016 0.001200 NO Predicted change in Energy=-1.446355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177456 0.127945 0.627910 2 6 0 -0.891592 1.281626 -1.732906 3 6 0 -1.556331 1.566716 0.569989 4 1 0 -1.947570 2.042995 1.463238 5 6 0 -1.383903 2.174275 -0.614082 6 1 0 -1.605442 3.211472 -0.832358 7 1 0 -0.807694 1.786695 -2.718176 8 1 0 -1.322157 -0.337918 1.619460 9 6 0 1.173457 -0.877378 0.588945 10 1 0 2.020949 -1.212374 0.006774 11 1 0 1.232213 -1.164172 1.626518 12 6 0 1.538479 0.515232 -1.932539 13 1 0 1.647203 0.696300 -2.992529 14 1 0 2.452143 0.178834 -1.458821 15 16 0 -2.329374 -0.689071 -0.636257 16 8 0 -1.932231 0.304739 -1.955946 17 8 0 -1.853100 -2.047273 -0.833905 18 6 0 0.365781 0.585627 -1.297423 19 6 0 0.185988 -0.108966 0.087015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.643133 0.000000 3 C 1.488947 2.413811 0.000000 4 H 2.226716 3.451103 1.085266 0.000000 5 C 2.402630 1.513592 1.341971 2.156436 0.000000 6 H 3.438560 2.246080 2.161993 2.598490 1.082821 7 H 3.752928 1.110356 3.379480 4.341570 2.215727 8 H 1.105051 3.747889 2.187203 2.466636 3.362088 9 C 2.557143 3.783744 3.664109 4.362772 4.159321 10 H 3.523075 4.210632 4.564810 5.335528 4.842300 11 H 2.910891 4.666713 4.043511 4.519248 4.796830 12 C 3.752625 2.555868 4.116566 5.100775 3.609857 13 H 4.627019 2.893914 4.869476 5.881313 4.126624 14 H 4.187007 3.531549 4.702143 5.600982 4.405748 15 S 1.895403 2.674604 2.672303 3.466676 3.015487 16 O 2.697638 1.444640 2.848550 3.835699 2.365677 17 O 2.706469 3.579703 3.888432 4.692130 4.253227 18 C 2.509573 1.501682 2.853818 3.885455 2.460112 19 C 1.485824 2.531213 2.465127 3.328213 2.858196 6 7 8 9 10 6 H 0.000000 7 H 2.494535 0.000000 8 H 4.323174 4.857339 0.000000 9 C 5.144033 4.686074 2.753374 0.000000 10 H 5.781459 4.941759 3.813370 1.081383 0.000000 11 H 5.765815 5.634288 2.684688 1.078082 1.802221 12 C 4.285365 2.781793 4.639806 2.903529 2.641653 13 H 4.644581 2.700139 5.581859 3.940539 3.574708 14 H 5.104248 3.846781 4.897774 2.635141 2.066242 15 S 3.971999 3.574817 2.495206 3.715697 4.428617 16 O 3.133423 2.010416 3.683575 4.185590 4.667068 17 O 5.264574 4.398030 3.036905 3.543050 4.051180 18 C 3.316183 2.199579 3.494320 2.520140 2.770075 19 C 3.883269 3.528460 2.162247 1.348141 2.142669 11 12 13 14 15 11 H 0.000000 12 C 3.947288 0.000000 13 H 4.996916 1.080826 0.000000 14 H 3.579275 1.082753 1.807750 0.000000 15 S 4.246265 4.253349 4.825395 4.928770 0.000000 16 O 5.000545 3.477166 3.747022 4.414263 1.699106 17 O 4.043847 4.390471 4.943579 4.886839 1.452795 18 C 3.515953 1.335496 2.127834 2.131769 3.053826 19 C 2.139653 2.509473 3.502455 2.758241 2.680800 16 17 18 19 16 O 0.000000 17 O 2.607143 0.000000 18 C 2.406950 3.474254 0.000000 19 C 2.971816 2.960237 1.559311 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 -0.420822 -0.378620 1.196672 2 6 0 0.330711 1.418654 -0.589709 3 6 0 -0.463592 1.036598 1.657422 4 1 0 -0.819926 1.251924 2.659652 5 6 0 -0.052033 1.957257 0.772045 6 1 0 -0.016509 3.026413 0.939809 7 1 0 0.615234 2.198625 -1.326989 8 1 0 -0.756232 -1.110620 1.953517 9 6 0 1.641311 -1.841530 0.813945 10 1 0 2.443195 -2.146623 0.155698 11 1 0 1.538922 -2.476154 1.679411 12 6 0 2.537580 0.209088 -1.035961 13 1 0 2.781111 0.715408 -1.959279 14 1 0 3.305986 -0.480121 -0.709009 15 16 0 -1.603820 -0.402790 -0.284032 16 8 0 -0.875824 0.861027 -1.155668 17 8 0 -1.425038 -1.679595 -0.953674 18 6 0 1.356371 0.334169 -0.425509 19 6 0 0.899846 -0.733228 0.615500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3604829 1.1189443 0.9572641 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 352.3656910107 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.007114 0.002369 -0.000900 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.197372959923E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9994 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 -0.001920430 -0.002054783 0.007920624 2 6 -0.002053024 0.001653062 -0.009162268 3 6 0.000074182 0.002607782 0.000850373 4 1 0.000753602 -0.000509386 -0.000544532 5 6 -0.000670382 0.002958451 0.000262263 6 1 0.000650554 -0.001329437 0.000261659 7 1 -0.000331182 0.000477328 -0.000568901 8 1 -0.001157110 -0.000102303 0.000796553 9 6 -0.015174827 0.015120482 0.001639778 10 1 0.001076791 0.003923072 0.001334648 11 1 -0.004866642 -0.007263640 -0.001570227 12 6 -0.009870602 -0.000934356 -0.005625060 13 1 0.002128862 0.008908028 0.001407206 14 1 -0.001161643 -0.003365221 -0.001428577 15 16 0.001770111 0.001472621 0.001978188 16 8 -0.000822019 -0.001711639 0.000142910 17 8 0.000406819 -0.001761057 -0.000326942 18 6 0.007259811 -0.026328662 0.036089605 19 6 0.023907130 0.008239660 -0.033457299 ------------------------------------------------------------------- Cartesian Forces: Max 0.036089605 RMS 0.009173893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026823640 RMS 0.004679299 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 DE= -1.71D-02 DEPred=-1.45D-02 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.07D-01 DXNew= 2.4000D+00 2.1204D+00 Trust test= 1.18D+00 RLast= 7.07D-01 DXMaxT set to 2.12D+00 ITU= 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00336 0.01083 0.01098 0.01118 Eigenvalues --- 0.01470 0.01618 0.01802 0.01944 0.02112 Eigenvalues --- 0.03490 0.05008 0.05169 0.05497 0.07035 Eigenvalues --- 0.07994 0.08317 0.10664 0.11679 0.12912 Eigenvalues --- 0.14259 0.14468 0.15894 0.15973 0.15998 Eigenvalues --- 0.16001 0.16017 0.17473 0.19327 0.21154 Eigenvalues --- 0.22436 0.27754 0.29181 0.31204 0.31630 Eigenvalues --- 0.32016 0.33608 0.33831 0.34093 0.34152 Eigenvalues --- 0.34264 0.34390 0.34571 0.34964 0.35707 Eigenvalues --- 0.36150 0.51430 0.93821 1.005761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.33862193D-03 EMin= 3.14685150D-03 Quartic linear search produced a step of 0.97470. Iteration 1 RMS(Cart)= 0.06878138 RMS(Int)= 0.02799515 Iteration 2 RMS(Cart)= 0.03187720 RMS(Int)= 0.00165320 Iteration 3 RMS(Cart)= 0.00169236 RMS(Int)= 0.00042440 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00042439 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042439 Iteration 1 RMS(Cart)= 0.00004509 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00002163 RMS(Int)= 0.00001100 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00001224 Iteration 4 RMS(Cart)= 0.00000497 RMS(Int)= 0.00001295 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00001331 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00001348 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81370 0.00160 0.00840 -0.00010 0.00835 2.82205 R2 2.08824 0.00091 0.00693 0.00264 0.00957 2.09781 R3 3.58179 -0.00244 -0.02218 0.01244 -0.00976 3.57203 R4 2.80780 0.00462 -0.00741 0.02622 0.01885 2.82665 R5 2.86027 0.00066 0.00887 -0.00080 0.00814 2.86841 R6 2.09827 0.00070 0.00931 -0.00003 0.00928 2.10755 R7 2.72997 0.00160 -0.00619 0.00502 -0.00120 2.72877 R8 2.83777 0.00664 -0.01123 0.03664 0.02534 2.86310 R9 2.05086 -0.00094 0.00321 -0.00680 -0.00359 2.04727 R10 2.53596 -0.00103 0.01458 -0.00900 0.00571 2.54166 R11 2.04624 -0.00146 0.00404 -0.00883 -0.00479 2.04144 R12 2.04352 -0.00109 0.00096 -0.00713 -0.00617 2.03735 R13 2.03728 0.00016 0.00319 -0.00259 0.00060 2.03788 R14 2.54762 -0.02008 0.02633 -0.07130 -0.04497 2.50265 R15 2.04247 0.00033 -0.00023 0.00162 0.00140 2.04386 R16 2.04611 -0.00056 0.00096 -0.00191 -0.00095 2.04516 R17 2.52372 -0.00538 -0.00602 0.04981 0.04380 2.56752 R18 3.21084 -0.00044 -0.00460 0.00658 0.00189 3.21274 R19 2.74538 0.00182 -0.00106 0.00341 0.00235 2.74773 R20 2.94667 -0.02682 -0.04726 -0.05968 -0.10698 2.83969 A1 1.99210 -0.00076 -0.01264 0.00382 -0.00863 1.98348 A2 1.80898 0.00300 0.01876 -0.00281 0.01590 1.82487 A3 1.95348 -0.00221 -0.00033 -0.01556 -0.01609 1.93739 A4 1.91469 -0.00101 -0.01986 0.01074 -0.00912 1.90557 A5 1.96015 0.00245 0.00755 0.01459 0.02208 1.98223 A6 1.81951 -0.00152 0.00847 -0.01299 -0.00434 1.81517 A7 1.99569 -0.00087 -0.00707 0.00364 -0.00340 1.99229 A8 1.85316 0.00227 0.01023 -0.00217 0.00799 1.86115 A9 1.90850 -0.00117 0.00789 -0.01310 -0.00517 1.90333 A10 1.79776 -0.00002 -0.00865 0.01032 0.00169 1.79945 A11 1.98765 0.00184 0.00271 0.01109 0.01378 2.00142 A12 1.91188 -0.00200 -0.00566 -0.01002 -0.01573 1.89616 A13 2.07577 0.00031 0.00429 -0.00823 -0.00400 2.07177 A14 2.02540 -0.00112 -0.00953 0.01064 0.00121 2.02661 A15 2.18200 0.00081 0.00524 -0.00238 0.00279 2.18480 A16 2.01197 -0.00154 -0.01812 0.00665 -0.01147 2.00050 A17 2.07424 0.00066 0.00923 -0.00308 0.00595 2.08020 A18 2.19597 0.00091 0.00964 -0.00312 0.00632 2.20229 A19 1.97470 0.00044 -0.02112 0.00647 -0.01528 1.95942 A20 2.15337 -0.00042 0.01865 -0.00229 0.01572 2.16909 A21 2.15300 0.00021 0.00043 0.00110 0.00089 2.15390 A22 1.97822 -0.00044 -0.01805 -0.00295 -0.02338 1.95483 A23 2.14826 0.00091 -0.00039 0.01290 0.01013 2.15838 A24 2.15230 -0.00008 0.01417 0.00582 0.01761 2.16991 A25 1.69497 -0.00106 -0.01314 0.00124 -0.01195 1.68302 A26 1.86971 0.00047 -0.00279 0.00528 0.00246 1.87218 A27 1.94392 -0.00051 -0.00550 0.00414 -0.00137 1.94254 A28 2.03083 -0.00091 0.00364 0.00710 0.01074 2.04156 A29 2.24178 -0.01444 -0.00294 -0.00752 -0.01065 2.23113 A30 1.94699 0.00194 0.00294 0.00744 0.01025 1.95725 A31 2.09439 0.01249 0.00000 0.00000 0.00000 2.09439 A32 2.24911 -0.01435 -0.00023 -0.01781 -0.01825 2.23087 A33 1.93691 0.00409 -0.00098 0.01957 0.01861 1.95553 A34 2.09439 0.01025 0.00000 0.00000 0.00000 2.09439 D1 -0.01476 -0.00006 0.01611 0.00470 0.02090 0.00614 D2 3.13101 -0.00072 0.01579 -0.00363 0.01223 -3.13995 D3 2.06699 0.00025 -0.00246 0.01796 0.01547 2.08246 D4 -1.07044 -0.00041 -0.00278 0.00963 0.00680 -1.06363 D5 -2.26554 -0.00085 0.01696 -0.00513 0.01190 -2.25364 D6 0.88022 -0.00151 0.01664 -0.01346 0.00323 0.88345 D7 0.94458 0.00035 0.01318 -0.00952 0.00363 0.94821 D8 2.95198 -0.00049 0.00106 -0.00305 -0.00192 2.95006 D9 3.07865 0.00066 -0.00095 -0.00113 -0.00215 3.07650 D10 -1.19714 -0.00018 -0.01306 0.00534 -0.00769 -1.20483 D11 -1.10210 0.00218 0.00279 0.01412 0.01674 -1.08535 D12 0.90530 0.00134 -0.00932 0.02059 0.01120 0.91650 D13 2.36916 -0.00125 0.00037 -0.00805 -0.00776 2.36140 D14 -0.85361 -0.00065 -0.01996 0.01812 -0.00187 -0.85547 D15 0.10170 -0.00040 0.01161 -0.01244 -0.00074 0.10096 D16 -3.12107 0.00020 -0.00871 0.01373 0.00515 -3.11592 D17 -1.96999 0.00047 0.02636 -0.02492 0.00149 -1.96850 D18 1.09043 0.00107 0.00604 0.00125 0.00738 1.09781 D19 3.08577 0.00083 -0.00268 0.00656 0.00389 3.08966 D20 -0.01039 -0.00003 -0.01771 -0.00356 -0.02122 -0.03161 D21 1.11605 -0.00010 0.00503 -0.00641 -0.00133 1.11472 D22 -1.98012 -0.00096 -0.01000 -0.01654 -0.02643 -2.00655 D23 -0.94521 0.00162 0.00211 0.01337 0.01547 -0.92973 D24 2.24181 0.00075 -0.01292 0.00324 -0.00963 2.23218 D25 -1.04904 -0.00088 -0.00753 0.01250 0.00507 -1.04397 D26 3.13104 -0.00088 0.00000 0.00446 0.00458 3.13562 D27 1.00997 -0.00204 0.00454 -0.00935 -0.00474 1.00523 D28 -2.24657 0.00125 0.02078 0.01124 0.03198 -2.21458 D29 0.88930 0.00078 0.01047 -0.00384 0.00660 0.89590 D30 0.01006 0.00055 0.02010 0.01400 0.03413 0.04419 D31 -3.13726 0.00008 0.00979 -0.00109 0.00875 -3.12851 D32 2.01244 0.00031 0.00722 0.02691 0.03403 2.04648 D33 -1.13487 -0.00016 -0.00308 0.01183 0.00866 -1.12622 D34 0.05012 -0.00041 -0.01171 -0.00429 -0.01588 0.03424 D35 -3.14055 0.00051 0.00440 0.00667 0.01121 -3.12934 D36 -3.08702 -0.00112 -0.01205 -0.01318 -0.02517 -3.11218 D37 0.00550 -0.00020 0.00407 -0.00221 0.00192 0.00742 D38 2.83215 0.00366 0.27236 0.01217 0.28452 3.11667 D39 -0.22191 0.00339 0.29430 -0.01672 0.27757 0.05566 D40 -0.38410 0.00768 0.20811 0.10545 0.31357 -0.07053 D41 2.84503 0.00741 0.23005 0.07656 0.30662 -3.13154 D42 -0.34637 0.00765 0.16667 0.15296 0.31971 -0.02666 D43 2.80137 0.00819 0.17775 0.16914 0.34683 -3.13498 D44 2.90279 0.00295 0.26341 -0.03868 0.22479 3.12757 D45 -0.23266 0.00350 0.27449 -0.02250 0.25191 0.01925 D46 0.06555 -0.00007 -0.00695 -0.00322 -0.01003 0.05552 D47 -1.88163 0.00005 0.00410 -0.01088 -0.00681 -1.88843 D48 -0.02307 0.00032 0.00626 -0.00825 -0.00198 -0.02504 D49 3.04556 -0.00042 -0.01202 0.01421 0.00233 3.04789 D50 3.11335 -0.00020 -0.00305 -0.02193 -0.02517 3.08818 D51 -0.10121 -0.00094 -0.02133 0.00054 -0.02086 -0.12207 Item Value Threshold Converged? Maximum Force 0.028837 0.000450 NO RMS Force 0.004179 0.000300 NO Maximum Displacement 0.462717 0.001800 NO RMS Displacement 0.097331 0.001200 NO Predicted change in Energy=-9.444624D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.174352 0.137997 0.632439 2 6 0 -0.910294 1.253009 -1.740837 3 6 0 -1.540564 1.584093 0.562895 4 1 0 -1.897210 2.074279 1.460785 5 6 0 -1.389549 2.176124 -0.635309 6 1 0 -1.594035 3.211645 -0.865305 7 1 0 -0.837867 1.739233 -2.741914 8 1 0 -1.316153 -0.309315 1.638498 9 6 0 1.159656 -0.845642 0.558284 10 1 0 2.116032 -0.994090 0.083263 11 1 0 1.095668 -1.343851 1.512556 12 6 0 1.549592 0.490531 -1.926281 13 1 0 1.736451 0.941160 -2.891579 14 1 0 2.422800 -0.019827 -1.541175 15 16 0 -2.339882 -0.706729 -0.592707 16 8 0 -1.945175 0.264137 -1.931358 17 8 0 -1.865310 -2.069603 -0.770424 18 6 0 0.352786 0.550724 -1.285951 19 6 0 0.186769 -0.098568 0.059026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.635415 0.000000 3 C 1.493366 2.411232 0.000000 4 H 2.226628 3.449474 1.083368 0.000000 5 C 2.409866 1.517899 1.344991 2.159098 0.000000 6 H 3.444805 2.251736 2.165996 2.606954 1.080285 7 H 3.750124 1.115265 3.382250 4.347085 2.221038 8 H 1.110113 3.745061 2.189127 2.459824 3.369420 9 C 2.533898 3.738313 3.632468 4.322601 4.129671 10 H 3.522760 4.187534 4.499752 5.236275 4.780764 11 H 2.850171 4.620836 4.052707 4.543525 4.814546 12 C 3.753825 2.582015 4.115938 5.085364 3.625794 13 H 4.640748 2.902881 4.804746 5.781914 4.048181 14 H 4.205830 3.573442 4.765284 5.662115 4.491859 15 S 1.890239 2.683747 2.687413 3.485225 3.035752 16 O 2.680137 1.444003 2.850841 3.845199 2.375744 17 O 2.705355 3.590753 3.902908 4.706492 4.274436 18 C 2.486506 1.515089 2.840925 3.863711 2.470018 19 C 1.495799 2.503959 2.463516 3.321019 2.853262 6 7 8 9 10 6 H 0.000000 7 H 2.502289 0.000000 8 H 4.329366 4.859354 0.000000 9 C 5.105977 4.643596 2.753931 0.000000 10 H 5.687934 4.917133 3.829825 1.078117 0.000000 11 H 5.800109 5.598614 2.627357 1.078397 1.790629 12 C 4.290982 2.815044 4.643264 2.847889 2.561879 13 H 4.511433 2.699339 5.603898 3.927710 3.569168 14 H 5.199440 3.894613 4.916695 2.585582 1.918879 15 S 3.998031 3.585787 2.486812 3.686576 4.516047 16 O 3.153978 2.014706 3.669930 4.131574 4.704809 17 O 5.289061 4.410175 3.033660 3.523346 4.211484 18 C 3.323786 2.224868 3.475259 2.449914 2.714818 19 C 3.870809 3.503235 2.190416 1.324344 2.127111 11 12 13 14 15 11 H 0.000000 12 C 3.923851 0.000000 13 H 5.002827 1.081565 0.000000 14 H 3.583238 1.082250 1.793923 0.000000 15 S 4.079346 4.282507 4.961536 4.904546 0.000000 16 O 4.867535 3.502096 3.864551 4.394552 1.700106 17 O 3.808689 4.421748 5.151376 4.814928 1.454038 18 C 3.460192 1.358673 2.155229 2.162320 3.051596 19 C 2.118862 2.479066 3.491220 2.750760 2.679287 16 17 18 19 16 O 0.000000 17 O 2.607774 0.000000 18 C 2.404019 3.471575 0.000000 19 C 2.939110 2.963780 1.502699 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 -0.440241 -0.324288 1.197439 2 6 0 0.384967 1.385566 -0.630360 3 6 0 -0.411514 1.105312 1.628205 4 1 0 -0.735597 1.352924 2.631870 5 6 0 0.029558 1.989786 0.715976 6 1 0 0.127186 3.056366 0.857017 7 1 0 0.699778 2.132143 -1.396735 8 1 0 -0.812178 -1.017824 1.980395 9 6 0 1.554084 -1.846154 0.840741 10 1 0 2.490179 -2.094231 0.366906 11 1 0 1.249917 -2.590541 1.559289 12 6 0 2.570207 0.063991 -1.011100 13 1 0 2.981300 0.734388 -1.753631 14 1 0 3.230087 -0.769291 -0.807474 15 16 0 -1.627511 -0.353632 -0.273117 16 8 0 -0.838533 0.849504 -1.178842 17 8 0 -1.501200 -1.657635 -0.903869 18 6 0 1.360997 0.246189 -0.418981 19 6 0 0.873170 -0.733865 0.610399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3768786 1.1191810 0.9530316 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 352.7169470273 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.013023 0.002090 0.020305 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.277125368712E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9992 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 -0.004373574 -0.003543237 0.006770282 2 6 0.002497855 0.003788496 -0.006603298 3 6 0.000828858 0.001293450 -0.002883468 4 1 0.000052497 -0.000197653 -0.000254676 5 6 0.001337105 -0.002778476 0.002315811 6 1 -0.000043549 -0.000947662 0.000061452 7 1 0.000352737 -0.001706759 0.002362354 8 1 0.001357437 0.000980383 -0.001989381 9 6 0.004552926 -0.006739484 0.019534428 10 1 0.001213931 -0.001432950 -0.001710705 11 1 -0.000485908 -0.002057068 0.001270018 12 6 -0.031162854 0.008943855 0.002486661 13 1 -0.002156179 -0.000010172 0.000911776 14 1 -0.002345978 0.000052927 0.001352664 15 16 0.002319178 0.002624249 0.000997520 16 8 -0.000553266 -0.000224116 -0.000974722 17 8 0.000197292 -0.000904438 0.000194809 18 6 0.031799438 -0.005432197 -0.001209720 19 6 -0.005387946 0.008290852 -0.022631805 ------------------------------------------------------------------- Cartesian Forces: Max 0.031799438 RMS 0.007702413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034053319 RMS 0.005214212 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 8 9 DE= -7.98D-03 DEPred=-9.44D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 3.5662D+00 2.5408D+00 Trust test= 8.44D-01 RLast= 8.47D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00316 0.01082 0.01106 0.01122 Eigenvalues --- 0.01464 0.01618 0.01715 0.01946 0.02069 Eigenvalues --- 0.03456 0.04985 0.05197 0.05471 0.07043 Eigenvalues --- 0.07996 0.08322 0.10498 0.11568 0.12923 Eigenvalues --- 0.14072 0.14373 0.15947 0.15994 0.15999 Eigenvalues --- 0.16003 0.16028 0.17614 0.19015 0.21212 Eigenvalues --- 0.22330 0.27747 0.29352 0.31348 0.31763 Eigenvalues --- 0.33449 0.33716 0.33968 0.34091 0.34196 Eigenvalues --- 0.34319 0.34384 0.34963 0.35664 0.36074 Eigenvalues --- 0.43282 0.51574 0.93810 0.980841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92715270D-03 EMin= 3.14549044D-03 Quartic linear search produced a step of -0.12119. Iteration 1 RMS(Cart)= 0.02386333 RMS(Int)= 0.00120449 Iteration 2 RMS(Cart)= 0.00093798 RMS(Int)= 0.00081239 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00081239 Iteration 1 RMS(Cart)= 0.00004094 RMS(Int)= 0.00001040 Iteration 2 RMS(Cart)= 0.00001900 RMS(Int)= 0.00001161 Iteration 3 RMS(Cart)= 0.00000890 RMS(Int)= 0.00001278 Iteration 4 RMS(Cart)= 0.00000420 RMS(Int)= 0.00001341 Iteration 5 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001371 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 -0.00076 -0.00101 0.00104 0.00002 2.82207 R2 2.09781 -0.00237 -0.00116 -0.00372 -0.00487 2.09294 R3 3.57203 -0.00249 0.00118 -0.00642 -0.00522 3.56682 R4 2.82665 0.00182 -0.00228 0.01101 0.00877 2.83542 R5 2.86841 -0.00182 -0.00099 -0.00210 -0.00310 2.86531 R6 2.10755 -0.00284 -0.00112 -0.00569 -0.00682 2.10073 R7 2.72877 0.00016 0.00015 0.00175 0.00187 2.73064 R8 2.86310 -0.00190 -0.00307 0.00313 0.00004 2.86314 R9 2.04727 -0.00032 0.00043 -0.00247 -0.00203 2.04523 R10 2.54166 -0.00306 -0.00069 -0.00293 -0.00365 2.53802 R11 2.04144 -0.00091 0.00058 -0.00416 -0.00358 2.03787 R12 2.03735 0.00203 0.00075 0.00375 0.00449 2.04184 R13 2.03788 0.00210 -0.00007 0.00555 0.00548 2.04335 R14 2.50265 0.01685 0.00545 0.05186 0.05731 2.55996 R15 2.04386 -0.00119 -0.00017 -0.00181 -0.00198 2.04188 R16 2.04516 -0.00144 0.00012 -0.00313 -0.00302 2.04214 R17 2.56752 -0.03405 -0.00531 -0.06199 -0.06730 2.50022 R18 3.21274 0.00007 -0.00023 0.00417 0.00393 3.21667 R19 2.74773 0.00089 -0.00028 0.00177 0.00148 2.74922 R20 2.83969 0.00294 0.01296 -0.03318 -0.02018 2.81951 A1 1.98348 0.00037 0.00105 0.00549 0.00652 1.99000 A2 1.82487 -0.00013 -0.00193 -0.00172 -0.00376 1.82111 A3 1.93739 -0.00030 0.00195 -0.01251 -0.01061 1.92678 A4 1.90557 0.00062 0.00111 0.01132 0.01242 1.91800 A5 1.98223 -0.00057 -0.00268 0.00724 0.00460 1.98683 A6 1.81517 0.00006 0.00053 -0.01133 -0.01086 1.80431 A7 1.99229 0.00089 0.00041 0.00914 0.00954 2.00183 A8 1.86115 0.00001 -0.00097 -0.00039 -0.00143 1.85971 A9 1.90333 -0.00049 0.00063 -0.01475 -0.01413 1.88921 A10 1.79945 -0.00015 -0.00021 0.00679 0.00658 1.80603 A11 2.00142 -0.00064 -0.00167 0.00610 0.00447 2.00589 A12 1.89616 0.00046 0.00191 -0.00678 -0.00497 1.89119 A13 2.07177 -0.00025 0.00049 -0.00489 -0.00441 2.06735 A14 2.02661 0.00041 -0.00015 0.00685 0.00672 2.03334 A15 2.18480 -0.00016 -0.00034 -0.00197 -0.00231 2.18248 A16 2.00050 0.00117 0.00139 0.00657 0.00798 2.00848 A17 2.08020 -0.00067 -0.00072 -0.00360 -0.00432 2.07588 A18 2.20229 -0.00051 -0.00077 -0.00291 -0.00367 2.19862 A19 1.95942 0.00000 0.00185 -0.00210 -0.00494 1.95447 A20 2.16909 -0.00022 -0.00191 0.00499 -0.00157 2.16753 A21 2.15390 0.00030 -0.00011 0.00385 -0.00091 2.15299 A22 1.95483 0.00293 0.00283 0.00732 0.00905 1.96389 A23 2.15838 -0.00117 -0.00123 -0.00375 -0.00607 2.15231 A24 2.16991 -0.00177 -0.00213 -0.00439 -0.00761 2.16230 A25 1.68302 0.00097 0.00145 0.00680 0.00828 1.69130 A26 1.87218 -0.00031 -0.00030 -0.00045 -0.00078 1.87140 A27 1.94254 0.00043 0.00017 0.00149 0.00165 1.94420 A28 2.04156 -0.00100 -0.00130 0.00231 0.00099 2.04255 A29 2.23113 -0.01881 0.00129 -0.01227 -0.01102 2.22012 A30 1.95725 0.00060 -0.00124 0.01238 0.01118 1.96843 A31 2.09439 0.01822 0.00000 0.00000 0.00000 2.09439 A32 2.23087 -0.01670 0.00221 -0.00776 -0.00584 2.22503 A33 1.95553 -0.00175 -0.00226 0.00974 0.00738 1.96291 A34 2.09439 0.01849 0.00000 0.00000 0.00000 2.09439 D1 0.00614 -0.00055 -0.00253 -0.00380 -0.00635 -0.00020 D2 -3.13995 -0.00042 -0.00148 -0.00563 -0.00712 3.13611 D3 2.08246 0.00032 -0.00188 0.01184 0.00993 2.09239 D4 -1.06363 0.00045 -0.00082 0.01002 0.00915 -1.05448 D5 -2.25364 0.00020 -0.00144 -0.00752 -0.00891 -2.26255 D6 0.88345 0.00032 -0.00039 -0.00934 -0.00969 0.87376 D7 0.94821 -0.00099 -0.00044 -0.00709 -0.00751 0.94069 D8 2.95006 -0.00022 0.00023 -0.00292 -0.00266 2.94740 D9 3.07650 -0.00031 0.00026 0.00433 0.00460 3.08110 D10 -1.20483 0.00046 0.00093 0.00851 0.00946 -1.19537 D11 -1.08535 -0.00063 -0.00203 0.01221 0.01012 -1.07523 D12 0.91650 0.00014 -0.00136 0.01638 0.01498 0.93148 D13 2.36140 -0.00104 0.00094 -0.01327 -0.01239 2.34901 D14 -0.85547 0.00060 0.00023 0.01781 0.01799 -0.83749 D15 0.10096 -0.00080 0.00009 -0.01607 -0.01599 0.08497 D16 -3.11592 0.00085 -0.00062 0.01502 0.01439 -3.10153 D17 -1.96850 -0.00129 -0.00018 -0.02637 -0.02651 -1.99501 D18 1.09781 0.00036 -0.00089 0.00471 0.00387 1.10167 D19 3.08966 -0.00006 -0.00047 0.00562 0.00517 3.09483 D20 -0.03161 0.00028 0.00257 0.00285 0.00544 -0.02617 D21 1.11472 -0.00034 0.00016 -0.00709 -0.00692 1.10780 D22 -2.00655 0.00000 0.00320 -0.00986 -0.00665 -2.01320 D23 -0.92973 -0.00063 -0.00188 0.00866 0.00677 -0.92296 D24 2.23218 -0.00030 0.00117 0.00588 0.00704 2.23922 D25 -1.04397 0.00081 -0.00061 0.01319 0.01255 -1.03142 D26 3.13562 -0.00013 -0.00056 -0.00030 -0.00087 3.13475 D27 1.00523 0.00048 0.00057 -0.00778 -0.00721 0.99802 D28 -2.21458 -0.00069 -0.00388 0.00010 -0.00374 -2.21832 D29 0.89590 0.00006 -0.00080 0.00422 0.00346 0.89937 D30 0.04419 -0.00042 -0.00414 0.00474 0.00062 0.04481 D31 -3.12851 0.00033 -0.00106 0.00887 0.00782 -3.12069 D32 2.04648 -0.00068 -0.00412 0.01227 0.00812 2.05460 D33 -1.12622 0.00007 -0.00105 0.01639 0.01532 -1.11090 D34 0.03424 0.00008 0.00192 -0.00406 -0.00212 0.03212 D35 -3.12934 -0.00028 -0.00136 -0.00106 -0.00240 -3.13174 D36 -3.11218 0.00022 0.00305 -0.00602 -0.00296 -3.11515 D37 0.00742 -0.00014 -0.00023 -0.00302 -0.00325 0.00418 D38 3.11667 -0.00086 -0.03448 -0.03201 -0.06628 3.05038 D39 0.05566 -0.00171 -0.03364 -0.06561 -0.09895 -0.04329 D40 -0.07053 0.00151 -0.03800 0.16597 0.12767 0.05714 D41 -3.13154 0.00067 -0.03716 0.13237 0.09500 -3.03654 D42 -0.02666 0.00004 -0.03874 0.01370 -0.02502 -0.05167 D43 -3.13498 -0.00042 -0.04203 0.00913 -0.03284 3.11537 D44 3.12757 0.00025 -0.02724 0.10139 0.07408 -3.08153 D45 0.01925 -0.00021 -0.03053 0.09681 0.06626 0.08551 D46 0.05552 0.00011 0.00122 -0.00478 -0.00358 0.05194 D47 -1.88843 -0.00011 0.00082 -0.00784 -0.00704 -1.89548 D48 -0.02504 -0.00045 0.00024 -0.01468 -0.01454 -0.03958 D49 3.04789 -0.00057 -0.00028 0.01325 0.01298 3.06087 D50 3.08818 -0.00048 0.00305 -0.01119 -0.00816 3.08003 D51 -0.12207 -0.00060 0.00253 0.01674 0.01936 -0.10271 Item Value Threshold Converged? Maximum Force 0.034053 0.000450 NO RMS Force 0.003891 0.000300 NO Maximum Displacement 0.106253 0.001800 NO RMS Displacement 0.023738 0.001200 NO Predicted change in Energy=-2.289176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175290 0.143056 0.638507 2 6 0 -0.904815 1.258866 -1.752858 3 6 0 -1.541592 1.588257 0.552591 4 1 0 -1.899951 2.083318 1.445814 5 6 0 -1.389746 2.174766 -0.646060 6 1 0 -1.598471 3.207243 -0.877048 7 1 0 -0.826037 1.739325 -2.752225 8 1 0 -1.311044 -0.297311 1.645621 9 6 0 1.193941 -0.828205 0.577356 10 1 0 2.129075 -1.024064 0.072744 11 1 0 1.099031 -1.400078 1.490129 12 6 0 1.524080 0.516877 -1.894605 13 1 0 1.698471 0.949376 -2.869310 14 1 0 2.375619 -0.039983 -1.530464 15 16 0 -2.326273 -0.705061 -0.593770 16 8 0 -1.931568 0.259421 -1.939662 17 8 0 -1.849156 -2.069298 -0.760286 18 6 0 0.355218 0.565275 -1.276618 19 6 0 0.187872 -0.086476 0.055051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.652700 0.000000 3 C 1.493374 2.414349 0.000000 4 H 2.222948 3.449859 1.082291 0.000000 5 C 2.413286 1.516257 1.343061 2.155135 0.000000 6 H 3.444595 2.245969 2.160606 2.598035 1.078393 7 H 3.763923 1.111657 3.384768 4.346856 2.223356 8 H 1.107534 3.759836 2.191628 2.460514 3.371818 9 C 2.561316 3.767033 3.650074 4.336283 4.146084 10 H 3.549800 4.212965 4.530813 5.270123 4.809500 11 H 2.877335 4.647833 4.096586 4.596728 4.851476 12 C 3.720617 2.543652 4.066322 5.033500 3.577407 13 H 4.605804 2.849446 4.755585 5.731908 3.997688 14 H 4.164960 3.535211 4.725974 5.625579 4.457046 15 S 1.887478 2.687199 2.681265 3.480908 3.028733 16 O 2.689321 1.444993 2.851177 3.845653 2.373926 17 O 2.702818 3.599118 3.898198 4.702518 4.270384 18 C 2.487654 1.515109 2.826727 3.847321 2.456209 19 C 1.500438 2.504485 2.458317 3.316810 2.844934 6 7 8 9 10 6 H 0.000000 7 H 2.503543 0.000000 8 H 4.327629 4.870746 0.000000 9 C 5.118368 4.664615 2.774525 0.000000 10 H 5.718449 4.934517 3.851822 1.080495 0.000000 11 H 5.840158 5.617768 2.654946 1.081296 1.792026 12 C 4.245446 2.784411 4.608040 2.833519 2.571183 13 H 4.465075 2.647805 5.567406 3.910736 3.568692 14 H 5.173473 3.861249 4.872907 2.541764 1.897228 15 S 3.989495 3.589521 2.492353 3.711955 4.516207 16 O 3.151152 2.018062 3.680931 4.157777 4.710194 17 O 5.283783 4.418167 3.036098 3.548244 4.196757 18 C 3.310068 2.225124 3.472746 2.466265 2.737397 19 C 3.861142 3.498909 2.195703 1.354673 2.155842 11 12 13 14 15 11 H 0.000000 12 C 3.913031 0.000000 13 H 4.988384 1.080517 0.000000 14 H 3.550144 1.080654 1.797184 0.000000 15 S 4.069201 4.243881 4.910582 4.840198 0.000000 16 O 4.868463 3.465517 3.810179 4.336928 1.702188 17 O 3.768824 4.399283 5.113318 4.749738 1.454823 18 C 3.474300 1.323061 2.118615 2.124335 3.044738 19 C 2.148304 2.439395 3.450622 2.702270 2.669184 16 17 18 19 16 O 0.000000 17 O 2.611637 0.000000 18 C 2.400533 3.473734 0.000000 19 C 2.930964 2.957336 1.492021 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 -0.433832 -0.338977 1.202132 2 6 0 0.380080 1.399214 -0.629002 3 6 0 -0.398572 1.089763 1.635291 4 1 0 -0.711449 1.330927 2.642913 5 6 0 0.032104 1.980815 0.727349 6 1 0 0.126772 3.044292 0.878954 7 1 0 0.691060 2.148004 -1.389520 8 1 0 -0.789847 -1.038329 1.983664 9 6 0 1.591688 -1.859620 0.821013 10 1 0 2.492998 -2.128095 0.289006 11 1 0 1.250921 -2.656321 1.467810 12 6 0 2.531522 0.094698 -1.002770 13 1 0 2.918970 0.765023 -1.756471 14 1 0 3.162788 -0.769619 -0.853534 15 16 0 -1.623280 -0.354029 -0.263322 16 8 0 -0.844848 0.857319 -1.171134 17 8 0 -1.503336 -1.655584 -0.902132 18 6 0 1.355090 0.258507 -0.419963 19 6 0 0.877876 -0.731950 0.588694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3767183 1.1271916 0.9552722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0195264531 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.004832 -0.004015 -0.001557 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.277642933023E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9992 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 0.001012237 -0.003159473 0.002377396 2 6 -0.000714319 0.002318184 -0.002074588 3 6 0.000228405 0.000106247 -0.000162103 4 1 -0.000253228 0.000278929 0.000442797 5 6 0.000408352 -0.000731988 0.000238871 6 1 -0.000265039 0.000480394 -0.000085770 7 1 0.000076356 -0.001151460 0.001382982 8 1 0.001162837 0.000610449 -0.001606284 9 6 -0.027303915 0.001620129 -0.000346969 10 1 0.000055684 0.003363538 0.000508281 11 1 0.000196389 0.004000797 0.001246159 12 6 0.005523827 0.001640762 -0.022263880 13 1 0.001145590 0.002128764 -0.000458517 14 1 0.002554300 0.001777278 0.001748280 15 16 0.000898730 0.001484562 0.000502598 16 8 -0.000186270 -0.000085414 -0.000737949 17 8 0.000309452 -0.000245005 0.000087455 18 6 -0.004844977 -0.002199056 0.015761595 19 6 0.019995590 -0.012237637 0.003439646 ------------------------------------------------------------------- Cartesian Forces: Max 0.027303915 RMS 0.006217066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024467107 RMS 0.004933978 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 9 10 DE= -5.18D-05 DEPred=-2.29D-03 R= 2.26D-02 Trust test= 2.26D-02 RLast= 2.56D-01 DXMaxT set to 1.27D+00 ITU= -1 1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00495 0.01088 0.01108 0.01121 Eigenvalues --- 0.01468 0.01619 0.01741 0.01935 0.02057 Eigenvalues --- 0.03565 0.04982 0.05170 0.05424 0.06993 Eigenvalues --- 0.07936 0.08261 0.10370 0.11464 0.12926 Eigenvalues --- 0.14163 0.14495 0.15880 0.15994 0.15999 Eigenvalues --- 0.16004 0.16049 0.17598 0.19489 0.21228 Eigenvalues --- 0.22208 0.27786 0.29398 0.31310 0.31714 Eigenvalues --- 0.33444 0.33652 0.34049 0.34091 0.34166 Eigenvalues --- 0.34359 0.34385 0.34936 0.35684 0.36096 Eigenvalues --- 0.51442 0.62085 0.93779 0.958841000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.05146592D-03 EMin= 3.15099479D-03 Quartic linear search produced a step of -0.49299. Iteration 1 RMS(Cart)= 0.04718350 RMS(Int)= 0.00788568 Iteration 2 RMS(Cart)= 0.00714050 RMS(Int)= 0.00436093 Iteration 3 RMS(Cart)= 0.00011022 RMS(Int)= 0.00435948 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00435948 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00435948 Iteration 1 RMS(Cart)= 0.00003523 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00001083 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00001136 Iteration 5 RMS(Cart)= 0.00000172 RMS(Int)= 0.00001162 Iteration 6 RMS(Cart)= 0.00000082 RMS(Int)= 0.00001174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82207 -0.00016 -0.00001 0.00183 0.00184 2.82391 R2 2.09294 -0.00185 0.00240 -0.00976 -0.00735 2.08558 R3 3.56682 -0.00154 0.00257 -0.00950 -0.00693 3.55989 R4 2.83542 -0.00215 -0.00432 -0.00072 -0.00501 2.83041 R5 2.86531 -0.00029 0.00153 -0.00214 -0.00064 2.86467 R6 2.10073 -0.00174 0.00336 -0.01116 -0.00780 2.09293 R7 2.73064 -0.00022 -0.00092 0.00313 0.00221 2.73285 R8 2.86314 0.00206 -0.00002 -0.00546 -0.00549 2.85765 R9 2.04523 0.00058 0.00100 -0.00024 0.00076 2.04599 R10 2.53802 -0.00082 0.00180 -0.00164 0.00014 2.53816 R11 2.03787 0.00053 0.00176 -0.00196 -0.00020 2.03767 R12 2.04184 -0.00080 -0.00222 0.00723 0.00501 2.04685 R13 2.04335 -0.00108 -0.00270 0.00674 0.00404 2.04739 R14 2.55996 -0.02447 -0.02826 0.02967 0.00142 2.56138 R15 2.04188 0.00145 0.00098 0.00147 0.00245 2.04433 R16 2.04214 0.00169 0.00149 0.00123 0.00272 2.04485 R17 2.50022 0.01774 0.03318 -0.05264 -0.01946 2.48076 R18 3.21667 -0.00069 -0.00194 0.00610 0.00416 3.22083 R19 2.74922 0.00032 -0.00073 0.00104 0.00030 2.74952 R20 2.81951 0.00948 0.00995 0.01973 0.02969 2.84920 A1 1.99000 -0.00019 -0.00322 0.01121 0.00797 1.99797 A2 1.82111 -0.00022 0.00185 -0.00775 -0.00590 1.81521 A3 1.92678 0.00134 0.00523 -0.00926 -0.00401 1.92277 A4 1.91800 0.00033 -0.00613 0.01894 0.01281 1.93080 A5 1.98683 -0.00154 -0.00227 -0.00098 -0.00326 1.98357 A6 1.80431 0.00044 0.00535 -0.01452 -0.00917 1.79514 A7 2.00183 -0.00001 -0.00470 0.01398 0.00928 2.01112 A8 1.85971 -0.00034 0.00071 -0.00358 -0.00285 1.85686 A9 1.88921 0.00150 0.00696 -0.01598 -0.00904 1.88017 A10 1.80603 -0.00033 -0.00324 0.00772 0.00447 1.81050 A11 2.00589 -0.00161 -0.00220 0.00175 -0.00045 2.00544 A12 1.89119 0.00082 0.00245 -0.00394 -0.00147 1.88972 A13 2.06735 0.00003 0.00218 -0.00439 -0.00222 2.06513 A14 2.03334 0.00001 -0.00332 0.00841 0.00511 2.03845 A15 2.18248 -0.00004 0.00114 -0.00401 -0.00288 2.17960 A16 2.00848 0.00023 -0.00393 0.01349 0.00953 2.01801 A17 2.07588 -0.00004 0.00213 -0.00703 -0.00489 2.07099 A18 2.19862 -0.00019 0.00181 -0.00656 -0.00475 2.19387 A19 1.95447 0.00196 0.00244 0.01473 -0.00378 1.95070 A20 2.16753 -0.00091 0.00077 0.00844 -0.01107 2.15645 A21 2.15299 -0.00043 0.00045 0.01389 -0.00595 2.14704 A22 1.96389 -0.00052 -0.00446 0.01957 -0.00049 1.96340 A23 2.15231 0.00034 0.00299 0.00466 -0.00757 2.14474 A24 2.16230 0.00055 0.00375 0.00170 -0.00977 2.15253 A25 1.69130 0.00050 -0.00408 0.01642 0.01233 1.70363 A26 1.87140 -0.00036 0.00038 -0.00374 -0.00337 1.86803 A27 1.94420 0.00041 -0.00082 0.00123 0.00044 1.94464 A28 2.04255 -0.00031 -0.00049 -0.00153 -0.00200 2.04055 A29 2.22012 -0.01733 0.00543 -0.00698 -0.00158 2.21853 A30 1.96843 -0.00370 -0.00551 0.00712 0.00165 1.97008 A31 2.09439 0.02104 0.00000 0.00000 0.00000 2.09439 A32 2.22503 -0.01844 0.00288 -0.00467 -0.00203 2.22300 A33 1.96291 -0.00005 -0.00364 0.00656 0.00284 1.96575 A34 2.09439 0.01851 0.00000 0.00000 0.00000 2.09439 D1 -0.00020 -0.00042 0.00313 -0.01265 -0.00953 -0.00973 D2 3.13611 -0.00004 0.00351 -0.01112 -0.00760 3.12851 D3 2.09239 -0.00026 -0.00490 0.01162 0.00671 2.09910 D4 -1.05448 0.00012 -0.00451 0.01315 0.00863 -1.04585 D5 -2.26255 0.00069 0.00439 -0.01263 -0.00823 -2.27078 D6 0.87376 0.00107 0.00478 -0.01109 -0.00630 0.86746 D7 0.94069 -0.00011 0.00370 -0.01159 -0.00787 0.93282 D8 2.94740 0.00043 0.00131 -0.00475 -0.00342 2.94398 D9 3.08110 -0.00029 -0.00227 0.00729 0.00502 3.08612 D10 -1.19537 0.00026 -0.00466 0.01413 0.00947 -1.18590 D11 -1.07523 -0.00167 -0.00499 0.00737 0.00232 -1.07291 D12 0.93148 -0.00113 -0.00739 0.01421 0.00677 0.93825 D13 2.34901 -0.00108 0.00611 -0.02612 -0.02002 2.32899 D14 -0.83749 0.00004 -0.00887 0.02378 0.01491 -0.82258 D15 0.08497 -0.00069 0.00788 -0.03263 -0.02476 0.06021 D16 -3.10153 0.00043 -0.00709 0.01728 0.01018 -3.09135 D17 -1.99501 -0.00058 0.01307 -0.04576 -0.03272 -2.02773 D18 1.10167 0.00054 -0.00191 0.00414 0.00222 1.10389 D19 3.09483 -0.00049 -0.00255 0.00462 0.00206 3.09689 D20 -0.02617 -0.00008 -0.00268 0.00965 0.00697 -0.01920 D21 1.10780 0.00013 0.00341 -0.00993 -0.00652 1.10128 D22 -2.01320 0.00054 0.00328 -0.00489 -0.00161 -2.01481 D23 -0.92296 -0.00138 -0.00334 0.00440 0.00104 -0.92192 D24 2.23922 -0.00098 -0.00347 0.00944 0.00595 2.24517 D25 -1.03142 -0.00004 -0.00619 0.01662 0.01043 -1.02099 D26 3.13475 0.00029 0.00043 -0.00149 -0.00107 3.13368 D27 0.99802 0.00194 0.00355 -0.00579 -0.00225 0.99577 D28 -2.21832 -0.00007 0.00184 -0.00338 -0.00156 -2.21989 D29 0.89937 0.00028 -0.00171 0.00368 0.00195 0.90131 D30 0.04481 -0.00007 -0.00030 0.00318 0.00286 0.04767 D31 -3.12069 0.00028 -0.00385 0.01024 0.00637 -3.11431 D32 2.05460 -0.00088 -0.00400 0.01120 0.00719 2.06179 D33 -1.11090 -0.00053 -0.00755 0.01827 0.01070 -1.10019 D34 0.03212 -0.00013 0.00105 -0.00064 0.00039 0.03250 D35 -3.13174 -0.00057 0.00119 -0.00607 -0.00490 -3.13664 D36 -3.11515 0.00028 0.00146 0.00101 0.00246 -3.11269 D37 0.00418 -0.00016 0.00160 -0.00442 -0.00283 0.00135 D38 3.05038 0.00276 0.03268 0.19502 0.22554 -3.00726 D39 -0.04329 0.00208 0.04878 0.14163 0.18824 0.14496 D40 0.05714 -0.00287 -0.06294 -0.13975 -0.20052 -0.14339 D41 -3.03654 -0.00355 -0.04684 -0.19314 -0.23782 3.00883 D42 -0.05167 0.00169 0.01233 0.14885 0.15976 0.10809 D43 3.11537 0.00167 0.01619 0.14126 0.15601 -3.01181 D44 -3.08153 -0.00264 -0.03652 -0.16041 -0.19550 3.00615 D45 0.08551 -0.00266 -0.03267 -0.16801 -0.19925 -0.11375 D46 0.05194 0.00014 0.00177 -0.00263 -0.00089 0.05104 D47 -1.89548 0.00019 0.00347 -0.00654 -0.00309 -1.89857 D48 -0.03958 -0.00019 0.00717 -0.01944 -0.01227 -0.05185 D49 3.06087 -0.00019 -0.00640 0.02614 0.01973 3.08059 D50 3.08003 -0.00043 0.00402 -0.01306 -0.00906 3.07097 D51 -0.10271 -0.00042 -0.00954 0.03251 0.02293 -0.07978 Item Value Threshold Converged? Maximum Force 0.024467 0.000450 NO RMS Force 0.003197 0.000300 NO Maximum Displacement 0.192445 0.001800 NO RMS Displacement 0.050293 0.001200 NO Predicted change in Energy=-2.353982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182645 0.115731 0.634418 2 6 0 -0.908890 1.248511 -1.771046 3 6 0 -1.511082 1.571204 0.551942 4 1 0 -1.848993 2.073223 1.449727 5 6 0 -1.357300 2.159694 -0.645575 6 1 0 -1.547398 3.198071 -0.865438 7 1 0 -0.826915 1.730799 -2.764675 8 1 0 -1.310030 -0.325605 1.637924 9 6 0 1.166211 -0.894353 0.547848 10 1 0 2.158638 -0.946017 0.117003 11 1 0 1.143027 -1.298240 1.552916 12 6 0 1.490137 0.458320 -1.932308 13 1 0 1.704019 1.016013 -2.834280 14 1 0 2.379200 0.026228 -1.492099 15 16 0 -2.359180 -0.687638 -0.598102 16 8 0 -1.960586 0.271976 -1.949102 17 8 0 -1.917838 -2.062823 -0.774339 18 6 0 0.336433 0.525356 -1.309554 19 6 0 0.162555 -0.145144 0.029647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.672900 0.000000 3 C 1.494348 2.421372 0.000000 4 H 2.222729 3.455043 1.082694 0.000000 5 C 2.417989 1.515919 1.343137 2.153957 0.000000 6 H 3.447236 2.242455 2.158005 2.591570 1.078288 7 H 3.780057 1.107529 3.390208 4.350067 2.226172 8 H 1.103643 3.776220 2.194917 2.465822 3.375398 9 C 2.558298 3.778251 3.639627 4.325662 4.137580 10 H 3.543896 4.217869 4.471288 5.191635 4.752767 11 H 2.872577 4.663157 4.034842 4.508835 4.800240 12 C 3.721453 2.530956 4.051829 5.019548 3.557844 13 H 4.601653 2.830515 4.702299 5.665184 3.933206 14 H 4.149316 3.518994 4.658256 5.542756 4.385170 15 S 1.883810 2.688459 2.672871 3.475090 3.018826 16 O 2.702625 1.446163 2.853992 3.848244 2.372048 17 O 2.696517 3.602269 3.889810 4.696604 4.261506 18 C 2.500884 1.512203 2.823522 3.845207 2.445539 19 C 1.497788 2.516499 2.453509 3.314229 2.842211 6 7 8 9 10 6 H 0.000000 7 H 2.505810 0.000000 8 H 4.328910 4.883143 0.000000 9 C 5.109696 4.672985 2.764690 0.000000 10 H 5.645650 4.937909 3.837938 1.083148 0.000000 11 H 5.770930 5.630040 2.640214 1.083431 1.793704 12 C 4.227418 2.771420 4.604566 2.843559 2.572690 13 H 4.382856 2.630854 5.557431 3.921419 3.572998 14 H 5.086400 3.847621 4.850902 2.545623 1.892913 15 S 3.978592 3.590364 2.496317 3.712723 4.581355 16 O 3.147552 2.019538 3.694196 4.167967 4.766583 17 O 5.274708 4.420761 3.034201 3.553148 4.319654 18 C 3.299919 2.218975 3.481753 2.480735 2.742341 19 C 3.860338 3.508055 2.188065 1.355423 2.152528 11 12 13 14 15 11 H 0.000000 12 C 3.918261 0.000000 13 H 4.991790 1.081814 0.000000 14 H 3.543227 1.082090 1.799164 0.000000 15 S 4.155137 4.232087 4.940901 4.874534 0.000000 16 O 4.935800 3.455791 3.842716 4.370696 1.704388 17 O 3.920408 4.394468 5.180776 4.831547 1.454984 18 C 3.488528 1.312764 2.106140 2.110769 3.040370 19 C 2.147394 2.444567 3.453473 2.694177 2.654716 16 17 18 19 16 O 0.000000 17 O 2.614036 0.000000 18 C 2.397816 3.473739 0.000000 19 C 2.932092 2.941415 1.507734 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 -0.427820 -0.387259 1.194741 2 6 0 0.391528 1.415207 -0.600859 3 6 0 -0.354041 1.027569 1.670023 4 1 0 -0.644601 1.242417 2.690631 5 6 0 0.077049 1.941746 0.785456 6 1 0 0.189580 2.997152 0.975615 7 1 0 0.703890 2.181302 -1.337167 8 1 0 -0.774124 -1.107755 1.955654 9 6 0 1.571018 -1.916373 0.735016 10 1 0 2.556256 -2.086162 0.318260 11 1 0 1.334269 -2.633646 1.511735 12 6 0 2.503988 0.094256 -1.046209 13 1 0 2.952610 0.856689 -1.668910 14 1 0 3.196237 -0.700611 -0.801468 15 16 0 -1.632260 -0.319874 -0.252161 16 8 0 -0.852820 0.910333 -1.137599 17 8 0 -1.548701 -1.601314 -0.936197 18 6 0 1.347232 0.253528 -0.446296 19 6 0 0.860081 -0.779265 0.538227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3804744 1.1246275 0.9567849 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0158240787 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.015709 -0.005767 0.005811 Ang= -2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.244542910955E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9993 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 0.000978696 -0.001555766 -0.002170058 2 6 -0.003062665 -0.001360054 0.001013038 3 6 0.000511337 -0.000394556 0.000363569 4 1 -0.000205515 0.000221500 0.000380345 5 6 -0.000211364 0.000299298 -0.000034865 6 1 -0.000254265 0.000887255 -0.000038495 7 1 -0.000359471 -0.000113727 -0.000035861 8 1 0.000051419 0.000058728 -0.000206549 9 6 -0.017078214 0.026824213 0.011344578 10 1 -0.004131900 -0.005827034 -0.003934868 11 1 -0.003580901 -0.005073434 -0.004545005 12 6 0.024985228 0.021618211 -0.015435513 13 1 -0.000267637 -0.005163062 -0.004996561 14 1 0.000822750 -0.006284145 -0.003510480 15 16 -0.001197816 -0.000642140 -0.000625960 16 8 -0.000085940 0.000323947 0.000207460 17 8 -0.000150282 0.000076358 -0.000138637 18 6 -0.019186142 -0.012380258 0.026801964 19 6 0.022422682 -0.011515334 -0.004438102 ------------------------------------------------------------------- Cartesian Forces: Max 0.026824213 RMS 0.009002177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033284347 RMS 0.005706721 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 9 11 10 DE= 3.31D-03 DEPred=-2.35D-03 R=-1.41D+00 Trust test=-1.41D+00 RLast= 5.64D-01 DXMaxT set to 6.35D-01 ITU= -1 -1 1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72353. Iteration 1 RMS(Cart)= 0.03646698 RMS(Int)= 0.00327117 Iteration 2 RMS(Cart)= 0.00317218 RMS(Int)= 0.00093637 Iteration 3 RMS(Cart)= 0.00001324 RMS(Int)= 0.00093629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093629 Iteration 1 RMS(Cart)= 0.00001083 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000334 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000351 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82391 -0.00091 -0.00133 0.00000 -0.00133 2.82257 R2 2.08558 -0.00022 0.00532 0.00000 0.00532 2.09090 R3 3.55989 0.00058 0.00501 0.00000 0.00501 3.56490 R4 2.83041 0.00013 0.00362 0.00000 0.00361 2.83402 R5 2.86467 -0.00029 0.00046 0.00000 0.00047 2.86514 R6 2.09293 -0.00004 0.00564 0.00000 0.00564 2.09857 R7 2.73285 -0.00061 -0.00160 0.00000 -0.00160 2.73125 R8 2.85765 0.00486 0.00397 0.00000 0.00398 2.86163 R9 2.04599 0.00048 -0.00055 0.00000 -0.00055 2.04544 R10 2.53816 -0.00194 -0.00010 0.00000 -0.00010 2.53806 R11 2.03767 0.00091 0.00014 0.00000 0.00014 2.03781 R12 2.04685 -0.00194 -0.00363 0.00000 -0.00363 2.04323 R13 2.04739 -0.00225 -0.00292 0.00000 -0.00292 2.04447 R14 2.56138 -0.02606 -0.00103 0.00000 -0.00103 2.56035 R15 2.04433 0.00145 -0.00177 0.00000 -0.00177 2.04256 R16 2.04485 0.00176 -0.00196 0.00000 -0.00196 2.04289 R17 2.48076 0.03328 0.01408 0.00000 0.01408 2.49484 R18 3.22083 -0.00233 -0.00301 0.00000 -0.00301 3.21782 R19 2.74952 -0.00010 -0.00022 0.00000 -0.00022 2.74930 R20 2.84920 0.00014 -0.02148 0.00000 -0.02149 2.82771 A1 1.99797 -0.00071 -0.00577 0.00000 -0.00576 1.99221 A2 1.81521 0.00059 0.00427 0.00000 0.00428 1.81949 A3 1.92277 0.00107 0.00290 0.00000 0.00290 1.92567 A4 1.93080 -0.00102 -0.00927 0.00000 -0.00927 1.92154 A5 1.98357 -0.00125 0.00236 0.00000 0.00236 1.98593 A6 1.79514 0.00172 0.00663 0.00000 0.00664 1.80178 A7 2.01112 -0.00085 -0.00672 0.00000 -0.00672 2.00440 A8 1.85686 0.00005 0.00207 0.00000 0.00207 1.85893 A9 1.88017 0.00178 0.00654 0.00000 0.00654 1.88671 A10 1.81050 -0.00100 -0.00323 0.00000 -0.00323 1.80727 A11 2.00544 -0.00146 0.00033 0.00000 0.00032 2.00576 A12 1.88972 0.00164 0.00106 0.00000 0.00107 1.89079 A13 2.06513 0.00027 0.00161 0.00000 0.00161 2.06674 A14 2.03845 -0.00051 -0.00370 0.00000 -0.00370 2.03474 A15 2.17960 0.00024 0.00208 0.00000 0.00209 2.18169 A16 2.01801 -0.00112 -0.00689 0.00000 -0.00689 2.01111 A17 2.07099 0.00074 0.00354 0.00000 0.00354 2.07453 A18 2.19387 0.00037 0.00343 0.00000 0.00343 2.19731 A19 1.95070 0.00143 0.00273 0.00000 0.00727 1.95796 A20 2.15645 0.00073 0.00801 0.00000 0.01255 2.16900 A21 2.14704 0.00051 0.00431 0.00000 0.00884 2.15588 A22 1.96340 -0.00200 0.00035 0.00000 0.00354 1.96694 A23 2.14474 0.00197 0.00548 0.00000 0.00866 2.15340 A24 2.15253 0.00232 0.00707 0.00000 0.01025 2.16278 A25 1.70363 -0.00168 -0.00892 0.00000 -0.00893 1.69471 A26 1.86803 0.00066 0.00244 0.00000 0.00245 1.87048 A27 1.94464 0.00033 -0.00032 0.00000 -0.00032 1.94432 A28 2.04055 0.00045 0.00145 0.00000 0.00145 2.04200 A29 2.21853 -0.01558 0.00115 0.00000 0.00116 2.21969 A30 1.97008 -0.00388 -0.00119 0.00000 -0.00121 1.96888 A31 2.09439 0.01947 0.00000 0.00000 0.00000 2.09440 A32 2.22300 -0.01710 0.00147 0.00000 0.00154 2.22454 A33 1.96575 0.00057 -0.00205 0.00000 -0.00203 1.96372 A34 2.09439 0.01652 0.00000 0.00000 0.00000 2.09440 D1 -0.00973 -0.00010 0.00689 0.00000 0.00690 -0.00284 D2 3.12851 0.00026 0.00550 0.00000 0.00550 3.13401 D3 2.09910 -0.00137 -0.00485 0.00000 -0.00485 2.09425 D4 -1.04585 -0.00101 -0.00625 0.00000 -0.00624 -1.05209 D5 -2.27078 0.00129 0.00596 0.00000 0.00595 -2.26483 D6 0.86746 0.00165 0.00456 0.00000 0.00455 0.87201 D7 0.93282 0.00102 0.00570 0.00000 0.00569 0.93851 D8 2.94398 0.00090 0.00247 0.00000 0.00247 2.94645 D9 3.08612 -0.00003 -0.00363 0.00000 -0.00363 3.08249 D10 -1.18590 -0.00015 -0.00685 0.00000 -0.00686 -1.19276 D11 -1.07291 -0.00102 -0.00168 0.00000 -0.00166 -1.07457 D12 0.93825 -0.00114 -0.00490 0.00000 -0.00488 0.93336 D13 2.32899 -0.00057 0.01449 0.00000 0.01450 2.34348 D14 -0.82258 -0.00132 -0.01079 0.00000 -0.01078 -0.83336 D15 0.06021 0.00053 0.01791 0.00000 0.01791 0.07813 D16 -3.09135 -0.00022 -0.00737 0.00000 -0.00737 -3.09872 D17 -2.02773 0.00131 0.02367 0.00000 0.02367 -2.00406 D18 1.10389 0.00057 -0.00161 0.00000 -0.00161 1.10229 D19 3.09689 -0.00064 -0.00149 0.00000 -0.00149 3.09540 D20 -0.01920 -0.00040 -0.00504 0.00000 -0.00504 -0.02424 D21 1.10128 0.00102 0.00472 0.00000 0.00472 1.10600 D22 -2.01481 0.00126 0.00117 0.00000 0.00117 -2.01364 D23 -0.92192 -0.00176 -0.00076 0.00000 -0.00075 -0.92267 D24 2.24517 -0.00152 -0.00431 0.00000 -0.00430 2.24087 D25 -1.02099 -0.00125 -0.00754 0.00000 -0.00754 -1.02854 D26 3.13368 0.00020 0.00077 0.00000 0.00077 3.13446 D27 0.99577 0.00163 0.00163 0.00000 0.00163 0.99740 D28 -2.21989 0.00025 0.00113 0.00000 0.00113 -2.21876 D29 0.90131 0.00105 -0.00141 0.00000 -0.00141 0.89990 D30 0.04767 -0.00054 -0.00207 0.00000 -0.00207 0.04560 D31 -3.11431 0.00027 -0.00461 0.00000 -0.00461 -3.11893 D32 2.06179 -0.00155 -0.00520 0.00000 -0.00520 2.05659 D33 -1.10019 -0.00074 -0.00775 0.00000 -0.00774 -1.10793 D34 0.03250 -0.00030 -0.00028 0.00000 -0.00028 0.03222 D35 -3.13664 -0.00055 0.00355 0.00000 0.00355 -3.13310 D36 -3.11269 0.00009 -0.00178 0.00000 -0.00178 -3.11447 D37 0.00135 -0.00016 0.00205 0.00000 0.00205 0.00340 D38 -3.00726 -0.00705 -0.16318 0.00000 -0.16323 3.11269 D39 0.14496 -0.00615 -0.13620 0.00000 -0.13626 0.00870 D40 -0.14339 0.00571 0.14508 0.00000 0.14514 0.00175 D41 3.00883 0.00661 0.17207 0.00000 0.17212 -3.10224 D42 0.10809 -0.00571 -0.11559 0.00000 -0.11561 -0.00752 D43 -3.01181 -0.00629 -0.11288 0.00000 -0.11289 -3.12470 D44 3.00615 0.00621 0.14145 0.00000 0.14146 -3.13557 D45 -0.11375 0.00563 0.14416 0.00000 0.14418 0.03043 D46 0.05104 0.00008 0.00064 0.00000 0.00065 0.05170 D47 -1.89857 0.00005 0.00224 0.00000 0.00224 -1.89632 D48 -0.05185 0.00036 0.00888 0.00000 0.00889 -0.04296 D49 3.08059 -0.00053 -0.01427 0.00000 -0.01427 3.06632 D50 3.07097 0.00067 0.00656 0.00000 0.00657 3.07753 D51 -0.07978 -0.00022 -0.01659 0.00000 -0.01659 -0.09637 Item Value Threshold Converged? Maximum Force 0.033284 0.000450 NO RMS Force 0.004592 0.000300 NO Maximum Displacement 0.143768 0.001800 NO RMS Displacement 0.036524 0.001200 NO Predicted change in Energy=-6.045213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177764 0.135761 0.637329 2 6 0 -0.906509 1.256279 -1.757954 3 6 0 -1.533689 1.583888 0.552424 4 1 0 -1.886428 2.080900 1.446934 5 6 0 -1.381358 2.170964 -0.645914 6 1 0 -1.585010 3.205111 -0.873804 7 1 0 -0.826898 1.737275 -2.755726 8 1 0 -1.311149 -0.304853 1.643469 9 6 0 1.186002 -0.846193 0.569057 10 1 0 2.140093 -1.004350 0.085579 11 1 0 1.112571 -1.374319 1.510422 12 6 0 1.514278 0.500974 -1.905165 13 1 0 1.701258 0.968387 -2.861646 14 1 0 2.378568 -0.022177 -1.520476 15 16 0 -2.335927 -0.700082 -0.595055 16 8 0 -1.940185 0.263075 -1.942361 17 8 0 -1.868603 -2.067415 -0.764315 18 6 0 0.349580 0.554517 -1.285830 19 6 0 0.180536 -0.102436 0.047938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.658293 0.000000 3 C 1.493642 2.416304 0.000000 4 H 2.222888 3.451311 1.082402 0.000000 5 C 2.414584 1.516167 1.343084 2.154814 0.000000 6 H 3.445328 2.245001 2.159889 2.596253 1.078364 7 H 3.768392 1.110516 3.386286 4.347762 2.224144 8 H 1.106458 3.764378 2.192544 2.461989 3.372814 9 C 2.560524 3.770141 3.647231 4.333401 4.143758 10 H 3.551402 4.217919 4.518141 5.252136 4.797741 11 H 2.878935 4.656072 4.083068 4.575649 4.841332 12 C 3.720853 2.540151 4.062333 5.029666 3.572014 13 H 4.607045 2.846308 4.743374 5.716034 3.982233 14 H 4.162759 3.533069 4.709789 5.605234 4.439794 15 S 1.886464 2.687549 2.678958 3.479315 3.026003 16 O 2.693008 1.445318 2.851970 3.846388 2.373415 17 O 2.701082 3.599983 3.895893 4.700899 4.267936 18 C 2.491320 1.514308 2.825860 3.846762 2.453271 19 C 1.499699 2.507791 2.456983 3.316095 2.844168 6 7 8 9 10 6 H 0.000000 7 H 2.504177 0.000000 8 H 4.327992 4.874188 0.000000 9 C 5.115996 4.666932 2.771854 0.000000 10 H 5.702313 4.938882 3.850635 1.081228 0.000000 11 H 5.825174 5.625262 2.652522 1.081886 1.795232 12 C 4.240477 2.780827 4.607082 2.836265 2.573074 13 H 4.444548 2.644613 5.567028 3.915088 3.573570 14 H 5.152041 3.859602 4.868723 2.543101 1.897616 15 S 3.986491 3.589761 2.493465 3.712208 4.537687 16 O 3.150164 2.018474 3.684617 4.160617 4.729437 17 O 5.281282 4.418884 3.035589 3.549630 4.233447 18 C 3.307273 2.223423 3.475246 2.470262 2.741672 19 C 3.860910 3.501427 2.193585 1.354880 2.157482 11 12 13 14 15 11 H 0.000000 12 C 3.917184 0.000000 13 H 4.994978 1.080876 0.000000 14 H 3.552095 1.081051 1.799640 0.000000 15 S 4.096311 4.240638 4.921391 4.852054 0.000000 16 O 4.891021 3.462845 3.821342 4.348676 1.702797 17 O 3.813425 4.397959 5.134082 4.774227 1.454867 18 C 3.481607 1.320214 2.116960 2.122364 3.043540 19 C 2.150636 2.440816 3.453250 2.701427 2.665184 16 17 18 19 16 O 0.000000 17 O 2.612298 0.000000 18 C 2.399790 3.473736 0.000000 19 C 2.931270 2.952942 1.496362 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 -0.432179 -0.352758 1.200165 2 6 0 0.382361 1.404172 -0.620890 3 6 0 -0.387245 1.072272 1.645401 4 1 0 -0.694267 1.305849 2.656724 5 6 0 0.043107 1.970243 0.744113 6 1 0 0.141997 3.031687 0.906674 7 1 0 0.693349 2.158193 -1.374537 8 1 0 -0.785153 -1.058383 1.975892 9 6 0 1.587107 -1.874749 0.797290 10 1 0 2.514155 -2.117799 0.296727 11 1 0 1.275961 -2.653081 1.481296 12 6 0 2.524014 0.096170 -1.014363 13 1 0 2.929933 0.793388 -1.733674 14 1 0 3.174711 -0.749294 -0.839851 15 16 0 -1.625695 -0.345375 -0.260729 16 8 0 -0.847594 0.871892 -1.162028 17 8 0 -1.514868 -1.641382 -0.912435 18 6 0 1.352807 0.257981 -0.426949 19 6 0 0.873382 -0.744772 0.574918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3775905 1.1263457 0.9555703 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 352.9986786760 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004453 -0.001513 0.001320 Ang= -0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.011253 0.004257 -0.004487 Ang= 1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.283188281376E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9992 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 0.001025889 -0.002735011 0.001117820 2 6 -0.001309738 0.001286694 -0.001208632 3 6 0.000306635 -0.000026618 -0.000019216 4 1 -0.000238350 0.000263343 0.000422712 5 6 0.000228489 -0.000452010 0.000161378 6 1 -0.000262816 0.000590285 -0.000072384 7 1 -0.000045259 -0.000871731 0.000995317 8 1 0.000855247 0.000457478 -0.001230063 9 6 -0.024270312 0.008283640 0.003093402 10 1 -0.001607841 0.001048772 -0.000651584 11 1 -0.000962700 0.001861029 -0.000830968 12 6 0.011040368 0.007135201 -0.020448008 13 1 0.000575141 -0.000003506 -0.001382613 14 1 0.001690995 -0.000284819 0.000263334 15 16 0.000352712 0.000903681 0.000197115 16 8 -0.000168045 0.000032139 -0.000477922 17 8 0.000178410 -0.000174471 0.000024037 18 6 -0.008421302 -0.005068791 0.018709012 19 6 0.021032478 -0.012245305 0.001337262 ------------------------------------------------------------------- Cartesian Forces: Max 0.024270312 RMS 0.006399788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025443806 RMS 0.004969759 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 9 11 10 12 ITU= 0 -1 -1 1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.01072 0.01104 0.01116 0.01453 Eigenvalues --- 0.01619 0.01710 0.01930 0.02059 0.03502 Eigenvalues --- 0.04151 0.04985 0.05120 0.05414 0.06979 Eigenvalues --- 0.07925 0.08238 0.10038 0.11349 0.12905 Eigenvalues --- 0.14187 0.14517 0.15552 0.15993 0.15998 Eigenvalues --- 0.16004 0.16055 0.16765 0.19168 0.21221 Eigenvalues --- 0.22191 0.27785 0.29386 0.31280 0.31699 Eigenvalues --- 0.33116 0.33646 0.33997 0.34088 0.34156 Eigenvalues --- 0.34351 0.34384 0.34917 0.35684 0.36102 Eigenvalues --- 0.51392 0.76028 0.92995 0.939061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.76572843D-03 EMin= 3.14695037D-03 Quartic linear search produced a step of -0.00135. Iteration 1 RMS(Cart)= 0.01210815 RMS(Int)= 0.00008061 Iteration 2 RMS(Cart)= 0.00008557 RMS(Int)= 0.00001190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001190 Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000266 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000281 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 -0.00037 0.00000 0.00070 0.00070 2.82328 R2 2.09090 -0.00140 0.00000 -0.00504 -0.00503 2.08587 R3 3.56490 -0.00097 0.00000 -0.00420 -0.00420 3.56070 R4 2.83402 -0.00155 0.00000 -0.00806 -0.00806 2.82596 R5 2.86514 -0.00029 0.00000 0.00035 0.00034 2.86548 R6 2.09857 -0.00128 0.00000 -0.00492 -0.00492 2.09365 R7 2.73125 -0.00033 0.00000 0.00063 0.00063 2.73189 R8 2.86163 0.00280 0.00000 -0.00333 -0.00333 2.85830 R9 2.04544 0.00055 0.00000 0.00149 0.00149 2.04694 R10 2.53806 -0.00114 0.00000 0.00042 0.00042 2.53848 R11 2.03781 0.00063 0.00000 0.00145 0.00145 2.03927 R12 2.04323 -0.00128 0.00000 0.00076 0.00076 2.04399 R13 2.04447 -0.00157 0.00000 -0.00055 -0.00055 2.04392 R14 2.56035 -0.02544 0.00000 -0.03736 -0.03736 2.52299 R15 2.04256 0.00132 0.00000 0.00281 0.00281 2.04537 R16 2.04289 0.00158 0.00000 0.00365 0.00364 2.04653 R17 2.49484 0.02158 0.00001 0.02564 0.02564 2.52049 R18 3.21782 -0.00115 0.00000 0.00125 0.00124 3.21907 R19 2.74930 0.00022 0.00000 -0.00012 -0.00012 2.74918 R20 2.82771 0.00677 -0.00001 0.02445 0.02445 2.85216 A1 1.99221 -0.00033 0.00000 0.00405 0.00404 1.99625 A2 1.81949 0.00001 0.00000 -0.00282 -0.00283 1.81667 A3 1.92567 0.00125 0.00000 -0.00111 -0.00111 1.92456 A4 1.92154 -0.00005 0.00000 0.00643 0.00643 1.92797 A5 1.98593 -0.00144 0.00000 -0.00483 -0.00483 1.98110 A6 1.80178 0.00079 0.00000 -0.00192 -0.00192 1.79986 A7 2.00440 -0.00024 0.00000 0.00485 0.00484 2.00924 A8 1.85893 -0.00023 0.00000 -0.00178 -0.00178 1.85715 A9 1.88671 0.00157 0.00000 -0.00277 -0.00276 1.88395 A10 1.80727 -0.00052 0.00000 -0.00033 -0.00033 1.80694 A11 2.00576 -0.00156 0.00000 -0.00148 -0.00149 2.00428 A12 1.89079 0.00104 0.00000 0.00151 0.00151 1.89230 A13 2.06674 0.00010 0.00000 0.00002 0.00001 2.06675 A14 2.03474 -0.00014 0.00000 0.00131 0.00131 2.03605 A15 2.18169 0.00004 0.00000 -0.00131 -0.00131 2.18038 A16 2.01111 -0.00015 0.00000 0.00449 0.00448 2.01560 A17 2.07453 0.00018 0.00000 -0.00195 -0.00195 2.07258 A18 2.19731 -0.00003 0.00000 -0.00262 -0.00262 2.19468 A19 1.95796 0.00205 0.00000 0.00744 0.00740 1.96536 A20 2.16900 -0.00116 0.00000 -0.00504 -0.00508 2.16392 A21 2.15588 -0.00087 0.00000 -0.00200 -0.00204 2.15384 A22 1.96694 -0.00076 0.00000 0.00037 0.00032 1.96726 A23 2.15340 0.00029 0.00000 -0.00003 -0.00008 2.15333 A24 2.16278 0.00046 0.00000 -0.00054 -0.00059 2.16219 A25 1.69471 -0.00011 0.00000 0.00625 0.00624 1.70095 A26 1.87048 -0.00007 0.00000 -0.00211 -0.00212 1.86836 A27 1.94432 0.00039 0.00000 -0.00013 -0.00013 1.94419 A28 2.04200 -0.00011 0.00000 -0.00193 -0.00192 2.04007 A29 2.21969 -0.01685 0.00000 0.00337 0.00334 2.22303 A30 1.96888 -0.00374 0.00000 -0.00322 -0.00322 1.96566 A31 2.09440 0.02059 0.00000 0.00000 0.00000 2.09439 A32 2.22454 -0.01807 0.00000 -0.00108 -0.00114 2.22341 A33 1.96372 0.00014 0.00000 0.00148 0.00146 1.96518 A34 2.09440 0.01793 0.00000 0.00000 0.00000 2.09439 D1 -0.00284 -0.00033 0.00000 -0.00771 -0.00771 -0.01055 D2 3.13401 0.00004 0.00000 -0.00401 -0.00401 3.13000 D3 2.09425 -0.00057 0.00000 0.00055 0.00055 2.09480 D4 -1.05209 -0.00020 0.00000 0.00426 0.00425 -1.04783 D5 -2.26483 0.00085 0.00000 -0.00347 -0.00347 -2.26830 D6 0.87201 0.00122 0.00000 0.00024 0.00024 0.87226 D7 0.93851 0.00021 0.00000 -0.00249 -0.00248 0.93603 D8 2.94645 0.00056 0.00000 -0.00073 -0.00073 2.94572 D9 3.08249 -0.00021 0.00000 0.00412 0.00412 3.08661 D10 -1.19276 0.00015 0.00000 0.00588 0.00587 -1.18688 D11 -1.07457 -0.00148 0.00000 0.00057 0.00056 -1.07402 D12 0.93336 -0.00112 0.00000 0.00232 0.00231 0.93567 D13 2.34348 -0.00094 0.00001 -0.00934 -0.00934 2.33414 D14 -0.83336 -0.00034 -0.00001 0.00399 0.00399 -0.82937 D15 0.07813 -0.00035 0.00001 -0.00987 -0.00986 0.06826 D16 -3.09872 0.00024 0.00000 0.00347 0.00346 -3.09525 D17 -2.00406 -0.00005 0.00001 -0.01393 -0.01392 -2.01797 D18 1.10229 0.00054 0.00000 -0.00059 -0.00059 1.10170 D19 3.09540 -0.00052 0.00000 -0.00019 -0.00020 3.09521 D20 -0.02424 -0.00017 0.00000 0.00360 0.00359 -0.02065 D21 1.10600 0.00039 0.00000 -0.00123 -0.00122 1.10478 D22 -2.01364 0.00074 0.00000 0.00256 0.00256 -2.01108 D23 -0.92267 -0.00148 0.00000 -0.00071 -0.00072 -0.92339 D24 2.24087 -0.00112 0.00000 0.00308 0.00307 2.24394 D25 -1.02854 -0.00039 0.00000 0.00433 0.00432 -1.02422 D26 3.13446 0.00025 0.00000 -0.00022 -0.00022 3.13424 D27 0.99740 0.00184 0.00000 0.00094 0.00094 0.99834 D28 -2.21876 0.00002 0.00000 -0.00696 -0.00696 -2.22572 D29 0.89990 0.00049 0.00000 0.00061 0.00060 0.90050 D30 0.04560 -0.00020 0.00000 -0.00395 -0.00395 0.04164 D31 -3.11893 0.00027 0.00000 0.00361 0.00361 -3.11532 D32 2.05659 -0.00106 0.00000 -0.00422 -0.00423 2.05237 D33 -1.10793 -0.00059 0.00000 0.00335 0.00334 -1.10460 D34 0.03222 -0.00018 0.00000 -0.00094 -0.00095 0.03128 D35 -3.13310 -0.00056 0.00000 -0.00502 -0.00502 -3.13812 D36 -3.11447 0.00022 0.00000 0.00304 0.00303 -3.11143 D37 0.00340 -0.00016 0.00000 -0.00103 -0.00104 0.00236 D38 3.11269 0.00007 -0.00008 0.00406 0.00397 3.11666 D39 0.00870 -0.00017 -0.00007 -0.01020 -0.01026 -0.00156 D40 0.00175 -0.00051 0.00007 -0.01380 -0.01373 -0.01198 D41 -3.10224 -0.00075 0.00009 -0.02806 -0.02796 -3.13020 D42 -0.00752 -0.00032 -0.00006 -0.02729 -0.02734 -0.03486 D43 -3.12470 -0.00049 -0.00006 -0.03531 -0.03537 3.12311 D44 -3.13557 -0.00024 0.00007 -0.00788 -0.00780 3.13982 D45 0.03043 -0.00041 0.00007 -0.01589 -0.01582 0.01461 D46 0.05170 0.00012 0.00000 -0.00062 -0.00062 0.05107 D47 -1.89632 0.00014 0.00000 -0.00117 -0.00118 -1.89750 D48 -0.04296 -0.00004 0.00000 -0.00413 -0.00413 -0.04710 D49 3.06632 -0.00027 -0.00001 0.00806 0.00806 3.07438 D50 3.07753 -0.00012 0.00000 0.00288 0.00286 3.08039 D51 -0.09637 -0.00036 -0.00001 0.01507 0.01506 -0.08131 Item Value Threshold Converged? Maximum Force 0.025444 0.000450 NO RMS Force 0.003365 0.000300 NO Maximum Displacement 0.050043 0.001800 NO RMS Displacement 0.012104 0.001200 NO Predicted change in Energy=-8.910767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.177804 0.127760 0.641142 2 6 0 -0.905141 1.259371 -1.757995 3 6 0 -1.530910 1.577068 0.558068 4 1 0 -1.885723 2.073291 1.453153 5 6 0 -1.378583 2.166821 -0.639201 6 1 0 -1.585715 3.201979 -0.862973 7 1 0 -0.825716 1.741052 -2.752553 8 1 0 -1.306016 -0.315633 1.643801 9 6 0 1.168977 -0.837281 0.570086 10 1 0 2.122888 -0.990992 0.083924 11 1 0 1.099949 -1.347837 1.521092 12 6 0 1.526988 0.500589 -1.915401 13 1 0 1.707876 0.945502 -2.885369 14 1 0 2.393556 -0.018829 -1.525391 15 16 0 -2.333814 -0.697622 -0.596900 16 8 0 -1.939806 0.267090 -1.944435 17 8 0 -1.868332 -2.065164 -0.768991 18 6 0 0.350587 0.558314 -1.289519 19 6 0 0.176102 -0.110174 0.052369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.666598 0.000000 3 C 1.494015 2.420055 0.000000 4 H 2.223871 3.454777 1.083193 0.000000 5 C 2.416063 1.516349 1.343304 2.154968 0.000000 6 H 3.446676 2.244543 2.159328 2.593913 1.079134 7 H 3.774102 1.107913 3.388865 4.349939 2.225578 8 H 1.103794 3.770087 2.193561 2.465636 3.373417 9 C 2.538451 3.757376 3.621963 4.310734 4.120323 10 H 3.529400 4.198304 4.491101 5.228153 4.770219 11 H 2.853043 4.644387 4.050173 4.541252 4.812775 12 C 3.740429 2.552602 4.077695 5.046498 3.584321 13 H 4.629485 2.863100 4.769263 5.745314 4.007882 14 H 4.179709 3.545321 4.721136 5.617911 4.448756 15 S 1.884240 2.686832 2.674476 3.475839 3.019816 16 O 2.699124 1.445653 2.854078 3.848232 2.372253 17 O 2.697076 3.599778 3.891118 4.697343 4.262206 18 C 2.499762 1.512549 2.826919 3.849479 2.449538 19 C 1.495436 2.514391 2.452837 3.313734 2.842538 6 7 8 9 10 6 H 0.000000 7 H 2.506476 0.000000 8 H 4.328480 4.877353 0.000000 9 C 5.094860 4.654732 2.747830 0.000000 10 H 5.677266 4.919749 3.827102 1.081632 0.000000 11 H 5.796325 5.613685 2.620910 1.081594 1.799777 12 C 4.253708 2.788330 4.621693 2.845296 2.564607 13 H 4.475435 2.658877 5.584567 3.925416 3.569165 14 H 5.162073 3.868698 4.880441 2.561343 1.899540 15 S 3.979615 3.587245 2.494599 3.694712 4.517940 16 O 3.147779 2.016635 3.690081 4.148130 4.711953 17 O 5.275557 4.416882 3.032923 3.539219 4.220326 18 C 3.304568 2.218789 3.480300 2.464868 2.725389 19 C 3.861633 3.506889 2.184386 1.335108 2.137010 11 12 13 14 15 11 H 0.000000 12 C 3.925369 0.000000 13 H 5.004585 1.082362 0.000000 14 H 3.566614 1.082979 1.802674 0.000000 15 S 4.086489 4.252051 4.926683 4.865273 0.000000 16 O 4.884463 3.474770 3.827687 4.362955 1.703456 17 O 3.817031 4.407442 5.131514 4.787830 1.454806 18 C 3.477713 1.333783 2.130466 2.135990 3.043535 19 C 2.131302 2.463745 3.477224 2.723008 2.658256 16 17 18 19 16 O 0.000000 17 O 2.612697 0.000000 18 C 2.399923 3.475226 0.000000 19 C 2.933705 2.945562 1.509300 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 -0.443549 -0.363347 1.197470 2 6 0 0.397806 1.405929 -0.611544 3 6 0 -0.386809 1.058927 1.651339 4 1 0 -0.698957 1.290174 2.662474 5 6 0 0.055269 1.959451 0.757980 6 1 0 0.158108 3.019839 0.929823 7 1 0 0.717766 2.160321 -1.357191 8 1 0 -0.800973 -1.072332 1.964248 9 6 0 1.554258 -1.878292 0.800682 10 1 0 2.483023 -2.121421 0.302474 11 1 0 1.241657 -2.646158 1.495310 12 6 0 2.542149 0.080193 -1.011531 13 1 0 2.946575 0.763809 -1.746797 14 1 0 3.187990 -0.770269 -0.831397 15 16 0 -1.624681 -0.329618 -0.270233 16 8 0 -0.834191 0.887436 -1.162236 17 8 0 -1.522397 -1.622256 -0.929842 18 6 0 1.358671 0.253387 -0.421311 19 6 0 0.857606 -0.761501 0.577149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3787937 1.1241926 0.9580687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0169909334 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002816 0.002628 0.004168 Ang= -0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291052707692E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9992 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 -0.001252753 -0.000183006 -0.000243958 2 6 -0.000631600 0.000217129 0.000205611 3 6 -0.000089307 0.000194040 0.000040639 4 1 0.000000212 0.000086505 0.000146697 5 6 -0.000163310 0.000183734 0.000126980 6 1 -0.000064971 0.000372934 0.000006901 7 1 -0.000128686 0.000016747 0.000025258 8 1 -0.000087730 0.000076868 0.000066686 9 6 -0.006361040 -0.003021751 0.011297738 10 1 -0.000409373 -0.000099888 -0.000069125 11 1 -0.000131563 0.000182305 -0.000385006 12 6 -0.005419611 0.006217570 -0.011457698 13 1 -0.000000115 0.000426589 0.000552898 14 1 -0.000165787 0.000450016 0.000212448 15 16 -0.000954525 0.000085177 -0.000156520 16 8 0.000152586 -0.000128707 0.000130139 17 8 0.000197113 -0.000372865 -0.000146494 18 6 0.007001123 -0.009510238 0.014636713 19 6 0.008509335 0.004806842 -0.014989905 ------------------------------------------------------------------- Cartesian Forces: Max 0.014989905 RMS 0.004302738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018429703 RMS 0.003437272 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -7.86D-04 DEPred=-8.91D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 1.0683D+00 2.6218D-01 Trust test= 8.83D-01 RLast= 8.74D-02 DXMaxT set to 6.35D-01 ITU= 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.01098 0.01103 0.01120 0.01469 Eigenvalues --- 0.01620 0.01681 0.01925 0.02071 0.03641 Eigenvalues --- 0.04183 0.04989 0.05083 0.05412 0.06953 Eigenvalues --- 0.07906 0.08250 0.10153 0.11455 0.12860 Eigenvalues --- 0.14188 0.14550 0.15931 0.15990 0.15999 Eigenvalues --- 0.16004 0.16050 0.18239 0.21139 0.21437 Eigenvalues --- 0.22435 0.27807 0.29378 0.31553 0.31718 Eigenvalues --- 0.32782 0.33779 0.33976 0.34105 0.34278 Eigenvalues --- 0.34380 0.34884 0.35076 0.35681 0.36106 Eigenvalues --- 0.51455 0.74090 0.91809 0.938361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24634252D-04 EMin= 3.16233389D-03 Quartic linear search produced a step of -0.10190. Iteration 1 RMS(Cart)= 0.00618411 RMS(Int)= 0.00005714 Iteration 2 RMS(Cart)= 0.00005987 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001345 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82328 -0.00047 -0.00007 0.00048 0.00041 2.82369 R2 2.08587 0.00004 0.00051 -0.00050 0.00002 2.08589 R3 3.56070 0.00003 0.00043 0.00285 0.00328 3.56397 R4 2.82596 0.00311 0.00082 0.00454 0.00537 2.83133 R5 2.86548 -0.00056 -0.00003 0.00162 0.00158 2.86706 R6 2.09365 -0.00002 0.00050 -0.00056 -0.00005 2.09360 R7 2.73189 -0.00037 -0.00006 -0.00062 -0.00068 2.73121 R8 2.85830 0.00262 0.00034 0.00397 0.00430 2.86261 R9 2.04694 0.00016 -0.00015 0.00065 0.00050 2.04744 R10 2.53848 -0.00207 -0.00004 0.00066 0.00062 2.53909 R11 2.03927 0.00037 -0.00015 0.00113 0.00099 2.04025 R12 2.04399 -0.00032 -0.00008 -0.00174 -0.00181 2.04217 R13 2.04392 -0.00042 0.00006 -0.00196 -0.00190 2.04202 R14 2.52299 0.00067 0.00381 -0.00132 0.00249 2.52548 R15 2.04537 -0.00032 -0.00029 -0.00113 -0.00142 2.04395 R16 2.04653 -0.00027 -0.00037 -0.00106 -0.00143 2.04510 R17 2.52049 -0.00022 -0.00261 0.00563 0.00302 2.52350 R18 3.21907 -0.00178 -0.00013 -0.00105 -0.00118 3.21789 R19 2.74918 0.00043 0.00001 0.00051 0.00052 2.74970 R20 2.85216 -0.00074 -0.00249 -0.01380 -0.01629 2.83587 A1 1.99625 -0.00075 -0.00041 -0.00090 -0.00131 1.99494 A2 1.81667 0.00055 0.00029 0.00109 0.00138 1.81805 A3 1.92456 0.00115 0.00011 -0.00134 -0.00122 1.92334 A4 1.92797 -0.00072 -0.00065 -0.00026 -0.00091 1.92705 A5 1.98110 -0.00097 0.00049 -0.00058 -0.00009 1.98101 A6 1.79986 0.00102 0.00020 0.00251 0.00270 1.80256 A7 2.00924 -0.00084 -0.00049 -0.00019 -0.00068 2.00856 A8 1.85715 0.00023 0.00018 0.00110 0.00129 1.85844 A9 1.88395 0.00174 0.00028 0.00187 0.00214 1.88609 A10 1.80694 -0.00057 0.00003 -0.00165 -0.00162 1.80532 A11 2.00428 -0.00123 0.00015 -0.00018 -0.00003 2.00424 A12 1.89230 0.00076 -0.00015 -0.00111 -0.00126 1.89104 A13 2.06675 0.00021 0.00000 0.00044 0.00044 2.06719 A14 2.03605 -0.00042 -0.00013 -0.00136 -0.00149 2.03457 A15 2.18038 0.00021 0.00013 0.00091 0.00104 2.18142 A16 2.01560 -0.00082 -0.00046 -0.00194 -0.00241 2.01319 A17 2.07258 0.00050 0.00020 0.00133 0.00153 2.07411 A18 2.19468 0.00032 0.00027 0.00059 0.00086 2.19554 A19 1.96536 0.00018 -0.00075 0.00298 0.00223 1.96759 A20 2.16392 -0.00007 0.00052 -0.00119 -0.00067 2.16325 A21 2.15384 -0.00011 0.00021 -0.00180 -0.00159 2.15225 A22 1.96726 0.00018 -0.00003 0.00226 0.00215 1.96941 A23 2.15333 -0.00007 0.00001 -0.00135 -0.00142 2.15191 A24 2.16219 -0.00010 0.00006 -0.00033 -0.00035 2.16184 A25 1.70095 -0.00134 -0.00064 -0.00255 -0.00319 1.69776 A26 1.86836 0.00029 0.00022 -0.00014 0.00007 1.86843 A27 1.94419 0.00040 0.00001 -0.00079 -0.00077 1.94341 A28 2.04007 0.00023 0.00020 0.00071 0.00091 2.04099 A29 2.22303 -0.01678 -0.00034 -0.00034 -0.00068 2.22235 A30 1.96566 -0.00165 0.00033 0.00033 0.00065 1.96631 A31 2.09439 0.01843 0.00000 0.00000 0.00000 2.09440 A32 2.22341 -0.01610 0.00012 -0.00148 -0.00137 2.22204 A33 1.96518 -0.00106 -0.00015 0.00133 0.00116 1.96634 A34 2.09439 0.01716 0.00000 0.00000 0.00000 2.09439 D1 -0.01055 -0.00005 0.00079 -0.00087 -0.00008 -0.01063 D2 3.13000 0.00007 0.00041 -0.00279 -0.00238 3.12762 D3 2.09480 -0.00098 -0.00006 -0.00096 -0.00101 2.09378 D4 -1.04783 -0.00086 -0.00043 -0.00288 -0.00331 -1.05115 D5 -2.26830 0.00092 0.00035 0.00190 0.00224 -2.26606 D6 0.87226 0.00104 -0.00002 -0.00002 -0.00006 0.87220 D7 0.93603 0.00075 0.00025 0.00157 0.00182 0.93785 D8 2.94572 0.00073 0.00007 -0.00035 -0.00027 2.94545 D9 3.08661 -0.00021 -0.00042 0.00102 0.00059 3.08721 D10 -1.18688 -0.00022 -0.00060 -0.00090 -0.00150 -1.18838 D11 -1.07402 -0.00112 -0.00006 0.00166 0.00159 -1.07242 D12 0.93567 -0.00114 -0.00024 -0.00026 -0.00050 0.93517 D13 2.33414 -0.00092 0.00095 0.00053 0.00147 2.33561 D14 -0.82937 -0.00076 -0.00041 -0.00751 -0.00793 -0.83730 D15 0.06826 -0.00008 0.00101 0.00343 0.00443 0.07269 D16 -3.09525 0.00009 -0.00035 -0.00461 -0.00497 -3.10023 D17 -2.01797 0.00065 0.00142 0.00246 0.00387 -2.01411 D18 1.10170 0.00081 0.00006 -0.00558 -0.00553 1.09616 D19 3.09521 -0.00032 0.00002 -0.00168 -0.00166 3.09354 D20 -0.02065 -0.00023 -0.00037 -0.00047 -0.00084 -0.02149 D21 1.10478 0.00068 0.00012 -0.00026 -0.00014 1.10464 D22 -2.01108 0.00078 -0.00026 0.00095 0.00069 -2.01039 D23 -0.92339 -0.00116 0.00007 -0.00045 -0.00038 -0.92377 D24 2.24394 -0.00107 -0.00031 0.00077 0.00045 2.24439 D25 -1.02422 -0.00088 -0.00044 -0.00226 -0.00270 -1.02691 D26 3.13424 0.00026 0.00002 -0.00173 -0.00171 3.13252 D27 0.99834 0.00163 -0.00010 -0.00006 -0.00017 0.99818 D28 -2.22572 0.00056 0.00071 -0.00320 -0.00250 -2.22821 D29 0.90050 0.00067 -0.00006 -0.00457 -0.00464 0.89586 D30 0.04164 -0.00007 0.00040 -0.00198 -0.00158 0.04006 D31 -3.11532 0.00004 -0.00037 -0.00335 -0.00372 -3.11904 D32 2.05237 -0.00099 0.00043 -0.00489 -0.00447 2.04790 D33 -1.10460 -0.00088 -0.00034 -0.00626 -0.00661 -1.11120 D34 0.03128 -0.00018 0.00010 0.00215 0.00224 0.03351 D35 -3.13812 -0.00028 0.00051 0.00084 0.00135 -3.13677 D36 -3.11143 -0.00005 -0.00031 0.00009 -0.00023 -3.11166 D37 0.00236 -0.00015 0.00011 -0.00122 -0.00112 0.00124 D38 3.11666 -0.00025 -0.00040 -0.02585 -0.02625 3.09041 D39 -0.00156 -0.00019 0.00105 -0.01729 -0.01624 -0.01780 D40 -0.01198 0.00003 0.00140 -0.02500 -0.02360 -0.03558 D41 -3.13020 0.00010 0.00285 -0.01644 -0.01359 3.13939 D42 -0.03486 0.00048 0.00279 0.01949 0.02227 -0.01259 D43 3.12311 0.00055 0.00360 0.02095 0.02455 -3.13552 D44 3.13982 -0.00040 0.00079 -0.00363 -0.00284 3.13698 D45 0.01461 -0.00032 0.00161 -0.00217 -0.00056 0.01405 D46 0.05107 -0.00005 0.00006 0.00079 0.00084 0.05191 D47 -1.89750 0.00014 0.00012 0.00238 0.00250 -1.89500 D48 -0.04710 0.00030 0.00042 0.00885 0.00926 -0.03783 D49 3.07438 0.00000 -0.00082 0.00145 0.00061 3.07499 D50 3.08039 0.00006 -0.00029 0.00758 0.00729 3.08768 D51 -0.08131 -0.00023 -0.00153 0.00018 -0.00136 -0.08268 Item Value Threshold Converged? Maximum Force 0.003873 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.034313 0.001800 NO RMS Displacement 0.006190 0.001200 NO Predicted change in Energy=-7.315814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178884 0.128181 0.638918 2 6 0 -0.905695 1.258901 -1.755650 3 6 0 -1.533800 1.577439 0.558788 4 1 0 -1.888774 2.072078 1.455006 5 6 0 -1.379632 2.168720 -0.637859 6 1 0 -1.586031 3.204560 -0.861669 7 1 0 -0.825823 1.739688 -2.750573 8 1 0 -1.306330 -0.315960 1.641354 9 6 0 1.172267 -0.833850 0.568357 10 1 0 2.117972 -1.003283 0.073598 11 1 0 1.107373 -1.329680 1.526277 12 6 0 1.526961 0.492155 -1.915839 13 1 0 1.711170 0.952103 -2.877295 14 1 0 2.392931 -0.026389 -1.525443 15 16 0 -2.335971 -0.699537 -0.599198 16 8 0 -1.940320 0.267435 -1.943842 17 8 0 -1.867605 -2.066131 -0.773303 18 6 0 0.350586 0.554100 -1.286916 19 6 0 0.178966 -0.105225 0.050196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662164 0.000000 3 C 1.494234 2.419216 0.000000 4 H 2.224563 3.454853 1.083458 0.000000 5 C 2.415421 1.517183 1.343631 2.156072 0.000000 6 H 3.446975 2.246697 2.160544 2.596372 1.079656 7 H 3.769649 1.107884 3.388130 4.350545 2.225833 8 H 1.103803 3.765678 2.192864 2.465095 3.372509 9 C 2.541337 3.754803 3.624528 4.312835 4.120991 10 H 3.531155 4.195973 4.497885 5.236426 4.775040 11 H 2.853022 4.639422 4.045141 4.533645 4.807024 12 C 3.739099 2.555656 4.082876 5.052326 3.590597 13 H 4.625474 2.863598 4.767341 5.743063 4.006031 14 H 4.179260 3.547661 4.726044 5.623134 4.454047 15 S 1.885974 2.686736 2.677504 3.478734 3.023736 16 O 2.696262 1.445293 2.853862 3.848580 2.373784 17 O 2.698834 3.598070 3.893776 4.700062 4.265023 18 C 2.495901 1.514826 2.829268 3.851899 2.453961 19 C 1.498275 2.509663 2.454300 3.315070 2.841385 6 7 8 9 10 6 H 0.000000 7 H 2.508331 0.000000 8 H 4.328674 4.872945 0.000000 9 C 5.095286 4.650887 2.750087 0.000000 10 H 5.683336 4.915868 3.828331 1.080672 0.000000 11 H 5.789304 5.608004 2.620464 1.080588 1.799479 12 C 4.261354 2.790826 4.618897 2.838191 2.558024 13 H 4.473013 2.659451 5.579559 3.918235 3.563256 14 H 5.168342 3.870445 4.878215 2.554606 1.893900 15 S 3.984128 3.585914 2.495469 3.699860 4.514702 16 O 3.150131 2.015055 3.687265 4.148756 4.706860 17 O 5.278946 4.413520 3.034583 3.543923 4.210904 18 C 3.310024 2.220776 3.475218 2.458374 2.720312 19 C 3.860231 3.501086 2.186847 1.336425 2.137008 11 12 13 14 15 11 H 0.000000 12 C 3.917053 0.000000 13 H 4.996254 1.081612 0.000000 14 H 3.558683 1.082220 1.802706 0.000000 15 S 4.095283 4.251579 4.929198 4.865550 0.000000 16 O 4.886813 3.474669 3.830599 4.363308 1.702833 17 O 3.831569 4.401511 5.132655 4.783140 1.455080 18 C 3.469209 1.335380 2.130469 2.136594 3.043379 19 C 2.130739 2.457488 3.469264 2.718546 2.664550 16 17 18 19 16 O 0.000000 17 O 2.611700 0.000000 18 C 2.400413 3.471280 0.000000 19 C 2.933673 2.951568 1.500677 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 -0.440066 -0.356557 1.199306 2 6 0 0.387931 1.403298 -0.618507 3 6 0 -0.393396 1.068442 1.646445 4 1 0 -0.706285 1.302689 2.656944 5 6 0 0.044137 1.966348 0.747738 6 1 0 0.141682 3.028861 0.912688 7 1 0 0.702573 2.153883 -1.370192 8 1 0 -0.791615 -1.063435 1.970746 9 6 0 1.571245 -1.860721 0.811347 10 1 0 2.489804 -2.110286 0.299666 11 1 0 1.271233 -2.616256 1.523267 12 6 0 2.538455 0.081603 -1.018190 13 1 0 2.943903 0.772366 -1.745061 14 1 0 3.189271 -0.762924 -0.832686 15 16 0 -1.624966 -0.341369 -0.267895 16 8 0 -0.841194 0.875092 -1.165427 17 8 0 -1.512512 -1.636956 -0.920634 18 6 0 1.355518 0.254254 -0.423133 19 6 0 0.867599 -0.748015 0.581567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3787663 1.1232927 0.9578126 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0087253550 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003240 -0.000569 -0.003012 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291495542933E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9992 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 -0.000231405 -0.000118499 -0.000048264 2 6 0.000176032 0.000384818 0.000173919 3 6 0.000086642 0.000234523 -0.000385271 4 1 0.000018666 0.000009152 -0.000058642 5 6 -0.000098847 -0.000454960 0.000158139 6 1 0.000036838 -0.000026836 0.000019294 7 1 0.000026598 0.000063357 0.000068662 8 1 0.000019618 0.000008335 -0.000080647 9 6 -0.007889177 -0.002293256 0.011272785 10 1 0.000215469 0.000208597 0.000053015 11 1 -0.000156065 -0.000336531 -0.000111088 12 6 -0.006710575 0.008177840 -0.010320755 13 1 -0.000117321 -0.000228973 -0.000147859 14 1 -0.000003890 -0.000043104 0.000064030 15 16 0.000202758 0.000341220 0.000362054 16 8 -0.000087314 -0.000056704 -0.000032949 17 8 0.000050680 -0.000140877 -0.000044248 18 6 0.007685479 -0.007009954 0.009808504 19 6 0.006775815 0.001281851 -0.010750679 ------------------------------------------------------------------- Cartesian Forces: Max 0.011272785 RMS 0.003703866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019468206 RMS 0.003608586 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 DE= -4.43D-05 DEPred=-7.32D-05 R= 6.05D-01 TightC=F SS= 1.41D+00 RLast= 6.07D-02 DXNew= 1.0683D+00 1.8224D-01 Trust test= 6.05D-01 RLast= 6.07D-02 DXMaxT set to 6.35D-01 ITU= 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00406 0.01103 0.01108 0.01121 0.01462 Eigenvalues --- 0.01619 0.01788 0.01932 0.01985 0.03586 Eigenvalues --- 0.04348 0.04968 0.05052 0.05409 0.06959 Eigenvalues --- 0.07918 0.08247 0.10037 0.11444 0.12808 Eigenvalues --- 0.14158 0.14426 0.15945 0.15978 0.16002 Eigenvalues --- 0.16004 0.16049 0.18140 0.21137 0.22047 Eigenvalues --- 0.24711 0.27784 0.29346 0.31376 0.31692 Eigenvalues --- 0.32219 0.33687 0.33952 0.34105 0.34264 Eigenvalues --- 0.34375 0.34681 0.34978 0.35685 0.36092 Eigenvalues --- 0.51141 0.75167 0.89622 0.938011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-5.30156961D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71726 0.28274 Iteration 1 RMS(Cart)= 0.01220418 RMS(Int)= 0.00020849 Iteration 2 RMS(Cart)= 0.00021935 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000394 Iteration 1 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000127 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82369 -0.00064 -0.00012 0.00028 0.00016 2.82385 R2 2.08589 -0.00008 -0.00001 -0.00060 -0.00061 2.08528 R3 3.56397 -0.00088 -0.00093 0.00050 -0.00042 3.56355 R4 2.83133 0.00122 -0.00152 0.00323 0.00171 2.83304 R5 2.86706 -0.00114 -0.00045 0.00016 -0.00028 2.86678 R6 2.09360 -0.00003 0.00002 -0.00065 -0.00064 2.09296 R7 2.73121 -0.00031 0.00019 -0.00007 0.00012 2.73133 R8 2.86261 0.00113 -0.00122 0.00254 0.00132 2.86393 R9 2.04744 -0.00005 -0.00014 0.00023 0.00009 2.04753 R10 2.53909 -0.00213 -0.00017 -0.00059 -0.00076 2.53833 R11 2.04025 -0.00004 -0.00028 0.00055 0.00028 2.04053 R12 2.04217 0.00013 0.00051 -0.00058 -0.00007 2.04210 R13 2.04202 0.00007 0.00054 -0.00088 -0.00034 2.04168 R14 2.52548 -0.00015 -0.00070 -0.00005 -0.00076 2.52472 R15 2.04395 0.00001 0.00040 -0.00054 -0.00014 2.04381 R16 2.04510 0.00004 0.00041 -0.00042 -0.00001 2.04509 R17 2.52350 -0.00148 -0.00085 0.00025 -0.00061 2.52290 R18 3.21789 -0.00139 0.00033 -0.00033 0.00000 3.21789 R19 2.74970 0.00015 -0.00015 0.00048 0.00034 2.75004 R20 2.83587 0.00418 0.00461 -0.00618 -0.00157 2.83430 A1 1.99494 -0.00046 0.00037 -0.00050 -0.00013 1.99481 A2 1.81805 0.00016 -0.00039 0.00047 0.00008 1.81813 A3 1.92334 0.00128 0.00035 -0.00158 -0.00123 1.92210 A4 1.92705 -0.00050 0.00026 0.00028 0.00054 1.92759 A5 1.98101 -0.00120 0.00003 -0.00037 -0.00034 1.98067 A6 1.80256 0.00096 -0.00076 0.00206 0.00130 1.80386 A7 2.00856 -0.00060 0.00019 -0.00025 -0.00005 2.00851 A8 1.85844 -0.00010 -0.00036 0.00012 -0.00024 1.85820 A9 1.88609 0.00166 -0.00061 0.00134 0.00074 1.88683 A10 1.80532 -0.00036 0.00046 -0.00059 -0.00013 1.80519 A11 2.00424 -0.00137 0.00001 0.00012 0.00013 2.00438 A12 1.89104 0.00083 0.00036 -0.00095 -0.00059 1.89045 A13 2.06719 0.00009 -0.00012 0.00028 0.00016 2.06735 A14 2.03457 -0.00011 0.00042 -0.00048 -0.00006 2.03450 A15 2.18142 0.00002 -0.00030 0.00019 -0.00010 2.18132 A16 2.01319 -0.00028 0.00068 -0.00049 0.00019 2.01339 A17 2.07411 0.00015 -0.00043 0.00056 0.00013 2.07424 A18 2.19554 0.00012 -0.00024 -0.00008 -0.00032 2.19522 A19 1.96759 0.00001 -0.00063 0.00159 0.00096 1.96855 A20 2.16325 0.00000 0.00019 -0.00063 -0.00045 2.16280 A21 2.15225 -0.00001 0.00045 -0.00103 -0.00059 2.15166 A22 1.96941 0.00007 -0.00061 0.00135 0.00076 1.97017 A23 2.15191 -0.00001 0.00040 -0.00073 -0.00032 2.15159 A24 2.16184 -0.00006 0.00010 -0.00054 -0.00042 2.16142 A25 1.69776 -0.00067 0.00090 -0.00104 -0.00013 1.69763 A26 1.86843 0.00018 -0.00002 -0.00003 -0.00005 1.86838 A27 1.94341 0.00057 0.00022 -0.00067 -0.00045 1.94296 A28 2.04099 0.00003 -0.00026 0.00027 0.00001 2.04100 A29 2.22235 -0.01748 0.00019 -0.00010 0.00011 2.22246 A30 1.96631 -0.00199 -0.00018 0.00008 -0.00010 1.96620 A31 2.09440 0.01947 0.00000 0.00000 0.00000 2.09440 A32 2.22204 -0.01680 0.00039 -0.00065 -0.00024 2.22180 A33 1.96634 -0.00144 -0.00033 0.00050 0.00018 1.96651 A34 2.09439 0.01824 0.00000 0.00000 0.00000 2.09440 D1 -0.01063 -0.00004 0.00002 -0.00015 -0.00013 -0.01076 D2 3.12762 0.00022 0.00067 -0.00179 -0.00111 3.12651 D3 2.09378 -0.00081 0.00029 0.00024 0.00052 2.09431 D4 -1.05115 -0.00054 0.00094 -0.00140 -0.00046 -1.05161 D5 -2.26606 0.00089 -0.00063 0.00218 0.00154 -2.26451 D6 0.87220 0.00115 0.00002 0.00054 0.00056 0.87276 D7 0.93785 0.00026 -0.00051 0.00004 -0.00048 0.93737 D8 2.94545 0.00066 0.00008 -0.00111 -0.00103 2.94442 D9 3.08721 -0.00047 -0.00017 -0.00012 -0.00029 3.08692 D10 -1.18838 -0.00007 0.00042 -0.00127 -0.00084 -1.18922 D11 -1.07242 -0.00158 -0.00045 0.00078 0.00034 -1.07208 D12 0.93517 -0.00118 0.00014 -0.00036 -0.00022 0.93496 D13 2.33561 -0.00084 -0.00042 -0.00113 -0.00154 2.33407 D14 -0.83730 -0.00030 0.00224 -0.00590 -0.00366 -0.84096 D15 0.07269 -0.00031 -0.00125 0.00124 -0.00001 0.07268 D16 -3.10023 0.00023 0.00141 -0.00353 -0.00212 -3.10235 D17 -2.01411 0.00030 -0.00109 -0.00021 -0.00131 -2.01541 D18 1.09616 0.00084 0.00156 -0.00498 -0.00342 1.09275 D19 3.09354 -0.00039 0.00047 -0.00115 -0.00068 3.09286 D20 -0.02149 -0.00017 0.00024 -0.00116 -0.00093 -0.02241 D21 1.10464 0.00044 0.00004 -0.00038 -0.00034 1.10430 D22 -2.01039 0.00066 -0.00019 -0.00039 -0.00059 -2.01098 D23 -0.92377 -0.00129 0.00011 0.00000 0.00011 -0.92366 D24 2.24439 -0.00107 -0.00013 -0.00001 -0.00014 2.24425 D25 -1.02691 -0.00053 0.00076 -0.00136 -0.00060 -1.02751 D26 3.13252 0.00039 0.00048 -0.00085 -0.00036 3.13216 D27 0.99818 0.00176 0.00005 -0.00020 -0.00016 0.99802 D28 -2.22821 0.00026 0.00071 -0.00439 -0.00368 -2.23190 D29 0.89586 0.00051 0.00131 -0.00465 -0.00334 0.89252 D30 0.04006 -0.00022 0.00045 -0.00345 -0.00300 0.03706 D31 -3.11904 0.00003 0.00105 -0.00371 -0.00266 -3.12170 D32 2.04790 -0.00091 0.00126 -0.00474 -0.00348 2.04442 D33 -1.11120 -0.00066 0.00187 -0.00501 -0.00314 -1.11434 D34 0.03351 -0.00015 -0.00063 0.00123 0.00060 0.03411 D35 -3.13677 -0.00038 -0.00038 0.00126 0.00088 -3.13589 D36 -3.11166 0.00013 0.00006 -0.00053 -0.00046 -3.11212 D37 0.00124 -0.00010 0.00032 -0.00050 -0.00018 0.00106 D38 3.09041 0.00033 0.00742 0.02583 0.03325 3.12367 D39 -0.01780 0.00013 0.00459 0.03091 0.03550 0.01770 D40 -0.03558 0.00043 0.00667 0.03232 0.03899 0.00341 D41 3.13939 0.00022 0.00384 0.03739 0.04124 -3.10256 D42 -0.01259 -0.00023 -0.00630 -0.02553 -0.03183 -0.04441 D43 -3.13552 -0.00027 -0.00694 -0.02525 -0.03219 3.11548 D44 3.13698 0.00003 0.00080 -0.03853 -0.03773 3.09925 D45 0.01405 -0.00002 0.00016 -0.03825 -0.03809 -0.02404 D46 0.05191 0.00004 -0.00024 0.00107 0.00083 0.05275 D47 -1.89500 -0.00001 -0.00071 0.00178 0.00108 -1.89392 D48 -0.03783 0.00005 -0.00262 0.00759 0.00497 -0.03287 D49 3.07499 -0.00012 -0.00017 0.00319 0.00302 3.07802 D50 3.08768 -0.00011 -0.00206 0.00734 0.00528 3.09296 D51 -0.08268 -0.00029 0.00039 0.00295 0.00334 -0.07934 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.059968 0.001800 NO RMS Displacement 0.012205 0.001200 NO Predicted change in Energy=-3.012654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179356 0.127939 0.638765 2 6 0 -0.905379 1.260394 -1.754629 3 6 0 -1.533458 1.577542 0.559682 4 1 0 -1.887694 2.072032 1.456333 5 6 0 -1.378466 2.169480 -0.636082 6 1 0 -1.583579 3.205983 -0.858706 7 1 0 -0.825546 1.741848 -2.748855 8 1 0 -1.306430 -0.316437 1.640789 9 6 0 1.173316 -0.831277 0.569156 10 1 0 2.130232 -0.975073 0.088108 11 1 0 1.095230 -1.355488 1.510638 12 6 0 1.525335 0.486809 -1.918127 13 1 0 1.700276 0.920370 -2.893393 14 1 0 2.400244 -0.004758 -1.513055 15 16 0 -2.336744 -0.698259 -0.599745 16 8 0 -1.941045 0.270038 -1.943422 17 8 0 -1.868129 -2.064704 -0.775818 18 6 0 0.350648 0.552809 -1.287144 19 6 0 0.179911 -0.103944 0.050413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.661926 0.000000 3 C 1.494319 2.418905 0.000000 4 H 2.224782 3.454558 1.083506 0.000000 5 C 2.415112 1.517035 1.343229 2.155692 0.000000 6 H 3.446762 2.246764 2.160129 2.595714 1.079802 7 H 3.769065 1.107546 3.387411 4.349803 2.225400 8 H 1.103481 3.765116 2.192599 2.465092 3.371812 9 C 2.541655 3.754469 3.623413 4.311156 4.119312 10 H 3.531746 4.196179 4.490083 5.224999 4.766930 11 H 2.852098 4.637590 4.051788 4.544082 4.811754 12 C 3.739229 2.556078 4.084782 5.054570 3.592642 13 H 4.625621 2.863885 4.776258 5.754995 4.016763 14 H 4.178693 3.547691 4.719526 5.613976 4.446914 15 S 1.885751 2.686798 2.677463 3.479025 3.023829 16 O 2.695932 1.445355 2.853282 3.848163 2.373502 17 O 2.698729 3.597393 3.893780 4.700582 4.264694 18 C 2.496108 1.515527 2.830318 3.852905 2.455065 19 C 1.499178 2.509472 2.454055 3.314585 2.840470 6 7 8 9 10 6 H 0.000000 7 H 2.508181 0.000000 8 H 4.328017 4.872039 0.000000 9 C 5.093008 4.650335 2.750018 0.000000 10 H 5.671867 4.915958 3.828220 1.080635 0.000000 11 H 5.796277 5.605903 2.620027 1.080409 1.799871 12 C 4.263991 2.791392 4.618439 2.836872 2.554991 13 H 4.488617 2.659980 5.579317 3.916018 3.559060 14 H 5.158282 3.870859 4.876813 2.554229 1.891597 15 S 3.984648 3.585599 2.495461 3.701965 4.528095 16 O 3.150264 2.014767 3.686903 4.150324 4.717278 17 O 5.279013 4.412448 3.035116 3.546926 4.233268 18 C 3.311212 2.221226 3.474808 2.457301 2.718945 19 C 3.859017 3.500542 2.187158 1.336024 2.136361 11 12 13 14 15 11 H 0.000000 12 C 3.916054 0.000000 13 H 4.994106 1.081537 0.000000 14 H 3.559530 1.082214 1.803094 0.000000 15 S 4.082170 4.249490 4.917145 4.873821 0.000000 16 O 4.877687 3.473243 3.818979 4.371215 1.702834 17 O 3.809510 4.396668 5.111586 4.796447 1.455258 18 C 3.467504 1.335059 2.129937 2.136062 3.042986 19 C 2.129889 2.456482 3.467956 2.717379 2.666359 16 17 18 19 16 O 0.000000 17 O 2.611444 0.000000 18 C 2.400524 3.469266 0.000000 19 C 2.934910 2.953253 1.499845 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 -0.439219 -0.357594 1.199385 2 6 0 0.384089 1.404385 -0.618152 3 6 0 -0.396005 1.067579 1.646603 4 1 0 -0.708740 1.301110 2.657368 5 6 0 0.039457 1.966214 0.748221 6 1 0 0.135097 3.028958 0.913748 7 1 0 0.696335 2.155749 -1.369559 8 1 0 -0.788102 -1.065155 1.970948 9 6 0 1.578623 -1.854176 0.813945 10 1 0 2.513652 -2.086238 0.324413 11 1 0 1.262926 -2.626153 1.500726 12 6 0 2.535249 0.084481 -1.022988 13 1 0 2.924276 0.759676 -1.772983 14 1 0 3.202560 -0.741348 -0.813486 15 16 0 -1.624360 -0.345462 -0.267363 16 8 0 -0.844206 0.873564 -1.164570 17 8 0 -1.507642 -1.640427 -0.920981 18 6 0 1.354373 0.256424 -0.424364 19 6 0 0.871190 -0.744697 0.582526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3787100 1.1229800 0.9582529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0189100746 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000212 -0.000223 -0.001333 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291113911088E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9992 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 -0.000064474 -0.000535119 -0.000540349 2 6 0.000228613 -0.000558774 -0.000054795 3 6 0.000171845 -0.000025946 0.000067589 4 1 -0.000007486 -0.000036093 -0.000049719 5 6 0.000091306 -0.000187251 -0.000229928 6 1 0.000032887 -0.000079279 -0.000023166 7 1 0.000091322 0.000137874 -0.000057301 8 1 0.000002940 -0.000070321 0.000024839 9 6 -0.007771849 -0.002914327 0.011220181 10 1 0.000058688 -0.000350881 -0.000169329 11 1 0.000248210 0.000331172 0.000435481 12 6 -0.006296052 0.008495141 -0.010438270 13 1 0.000108252 0.000278874 0.000054668 14 1 -0.000201636 -0.000815646 -0.000382905 15 16 0.000266331 0.000249118 0.000310128 16 8 -0.000287232 -0.000068637 -0.000062995 17 8 0.000015967 -0.000023943 0.000002022 18 6 0.007274379 -0.005783269 0.010013225 19 6 0.006037990 0.001957309 -0.010119377 ------------------------------------------------------------------- Cartesian Forces: Max 0.011220181 RMS 0.003622012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019631525 RMS 0.003643836 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 DE= 3.82D-05 DEPred=-3.01D-05 R=-1.27D+00 Trust test=-1.27D+00 RLast= 1.03D-01 DXMaxT set to 3.18D-01 ITU= -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.01070 0.01102 0.01115 0.01315 0.01609 Eigenvalues --- 0.01709 0.01802 0.01880 0.01945 0.03626 Eigenvalues --- 0.04146 0.04931 0.05030 0.05416 0.06952 Eigenvalues --- 0.07912 0.08331 0.10034 0.11457 0.12646 Eigenvalues --- 0.13966 0.14309 0.15936 0.15971 0.16002 Eigenvalues --- 0.16004 0.16045 0.17998 0.21049 0.22014 Eigenvalues --- 0.25175 0.27703 0.29189 0.30769 0.31705 Eigenvalues --- 0.31841 0.33599 0.33946 0.34102 0.34243 Eigenvalues --- 0.34366 0.34522 0.34928 0.35684 0.36053 Eigenvalues --- 0.50883 0.70746 0.87336 0.937981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-6.61324586D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24752 0.55406 0.19842 Iteration 1 RMS(Cart)= 0.00832059 RMS(Int)= 0.00010531 Iteration 2 RMS(Cart)= 0.00010916 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000345 Iteration 1 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82385 -0.00076 -0.00020 0.00018 -0.00002 2.82383 R2 2.08528 0.00005 0.00045 -0.00037 0.00009 2.08537 R3 3.56355 -0.00085 -0.00033 -0.00103 -0.00136 3.56219 R4 2.83304 0.00076 -0.00235 0.00095 -0.00140 2.83164 R5 2.86678 -0.00119 -0.00010 -0.00047 -0.00057 2.86621 R6 2.09296 0.00012 0.00049 -0.00031 0.00018 2.09314 R7 2.73133 -0.00017 0.00005 0.00029 0.00034 2.73166 R8 2.86393 0.00073 -0.00185 0.00060 -0.00125 2.86268 R9 2.04753 -0.00006 -0.00017 0.00004 -0.00013 2.04740 R10 2.53833 -0.00167 0.00045 -0.00061 -0.00016 2.53818 R11 2.04053 -0.00008 -0.00040 0.00018 -0.00022 2.04031 R12 2.04210 0.00017 0.00041 0.00015 0.00057 2.04267 R13 2.04168 0.00020 0.00063 -0.00005 0.00058 2.04226 R14 2.52472 0.00051 0.00008 -0.00030 -0.00022 2.52450 R15 2.04381 0.00008 0.00039 0.00002 0.00040 2.04421 R16 2.04509 0.00006 0.00029 0.00012 0.00042 2.04551 R17 2.52290 -0.00093 -0.00014 -0.00149 -0.00163 2.52127 R18 3.21789 -0.00133 0.00023 0.00006 0.00029 3.21818 R19 2.75004 0.00003 -0.00036 0.00026 -0.00009 2.74994 R20 2.83430 0.00481 0.00442 0.00025 0.00466 2.83896 A1 1.99481 -0.00046 0.00036 -0.00013 0.00023 1.99504 A2 1.81813 0.00016 -0.00034 0.00017 -0.00017 1.81796 A3 1.92210 0.00123 0.00117 -0.00118 -0.00001 1.92209 A4 1.92759 -0.00049 -0.00023 0.00022 0.00000 1.92759 A5 1.98067 -0.00121 0.00028 -0.00024 0.00004 1.98070 A6 1.80386 0.00101 -0.00151 0.00138 -0.00013 1.80372 A7 2.00851 -0.00059 0.00018 -0.00025 -0.00008 2.00843 A8 1.85820 -0.00009 -0.00008 -0.00032 -0.00039 1.85780 A9 1.88683 0.00154 -0.00098 0.00046 -0.00052 1.88631 A10 1.80519 -0.00035 0.00042 0.00011 0.00053 1.80572 A11 2.00438 -0.00137 -0.00009 0.00010 0.00000 2.00438 A12 1.89045 0.00093 0.00070 -0.00016 0.00053 1.89098 A13 2.06735 0.00006 -0.00021 0.00016 -0.00004 2.06731 A14 2.03450 -0.00012 0.00034 -0.00002 0.00032 2.03483 A15 2.18132 0.00007 -0.00013 -0.00015 -0.00028 2.18104 A16 2.01339 -0.00029 0.00033 0.00023 0.00056 2.01395 A17 2.07424 0.00011 -0.00040 0.00003 -0.00037 2.07387 A18 2.19522 0.00018 0.00007 -0.00025 -0.00018 2.19504 A19 1.96855 -0.00011 -0.00116 0.00041 -0.00075 1.96780 A20 2.16280 0.00007 0.00047 -0.00013 0.00035 2.16315 A21 2.15166 0.00004 0.00076 -0.00031 0.00045 2.15212 A22 1.97017 -0.00002 -0.00100 0.00036 -0.00063 1.96954 A23 2.15159 0.00001 0.00052 -0.00007 0.00046 2.15205 A24 2.16142 0.00000 0.00039 -0.00028 0.00012 2.16154 A25 1.69763 -0.00057 0.00073 0.00006 0.00079 1.69842 A26 1.86838 0.00013 0.00002 -0.00005 -0.00003 1.86835 A27 1.94296 0.00056 0.00049 -0.00043 0.00006 1.94302 A28 2.04100 -0.00003 -0.00019 -0.00008 -0.00027 2.04073 A29 2.22246 -0.01766 0.00005 0.00019 0.00026 2.22272 A30 1.96620 -0.00197 -0.00005 -0.00019 -0.00024 1.96597 A31 2.09440 0.01963 0.00000 0.00000 0.00000 2.09440 A32 2.22180 -0.01696 0.00045 0.00007 0.00054 2.22234 A33 1.96651 -0.00145 -0.00036 -0.00013 -0.00048 1.96603 A34 2.09440 0.01841 0.00000 0.00000 0.00000 2.09440 D1 -0.01076 -0.00005 0.00011 0.00009 0.00021 -0.01055 D2 3.12651 0.00025 0.00131 -0.00045 0.00086 3.12737 D3 2.09431 -0.00080 -0.00019 0.00041 0.00022 2.09453 D4 -1.05161 -0.00050 0.00101 -0.00014 0.00087 -1.05074 D5 -2.26451 0.00092 -0.00161 0.00158 -0.00002 -2.26453 D6 0.87276 0.00122 -0.00041 0.00104 0.00063 0.87339 D7 0.93737 0.00026 0.00000 -0.00059 -0.00059 0.93678 D8 2.94442 0.00067 0.00083 -0.00105 -0.00022 2.94420 D9 3.08692 -0.00046 0.00010 -0.00052 -0.00042 3.08650 D10 -1.18922 -0.00005 0.00093 -0.00098 -0.00005 -1.18928 D11 -1.07208 -0.00155 -0.00057 0.00011 -0.00046 -1.07254 D12 0.93496 -0.00113 0.00026 -0.00035 -0.00009 0.93487 D13 2.33407 -0.00093 0.00087 -0.00160 -0.00073 2.33334 D14 -0.84096 -0.00034 0.00432 -0.00311 0.00122 -0.83974 D15 0.07268 -0.00036 -0.00087 -0.00019 -0.00106 0.07162 D16 -3.10235 0.00023 0.00258 -0.00170 0.00089 -3.10146 D17 -2.01541 0.00022 0.00022 -0.00121 -0.00099 -2.01640 D18 1.09275 0.00081 0.00367 -0.00271 0.00096 1.09370 D19 3.09286 -0.00037 0.00084 -0.00039 0.00046 3.09332 D20 -0.02241 -0.00011 0.00086 -0.00090 -0.00004 -0.02245 D21 1.10430 0.00042 0.00028 -0.00018 0.00010 1.10439 D22 -2.01098 0.00068 0.00031 -0.00070 -0.00039 -2.01137 D23 -0.92366 -0.00137 -0.00001 -0.00006 -0.00006 -0.92373 D24 2.24425 -0.00111 0.00002 -0.00057 -0.00056 2.24369 D25 -1.02751 -0.00052 0.00099 -0.00054 0.00045 -1.02706 D26 3.13216 0.00036 0.00061 -0.00016 0.00046 3.13262 D27 0.99802 0.00168 0.00015 -0.00025 -0.00009 0.99792 D28 -2.23190 0.00029 0.00327 -0.00381 -0.00054 -2.23244 D29 0.89252 0.00064 0.00343 -0.00241 0.00103 0.89355 D30 0.03706 -0.00028 0.00257 -0.00368 -0.00111 0.03596 D31 -3.12170 0.00007 0.00274 -0.00228 0.00046 -3.12124 D32 2.04442 -0.00089 0.00350 -0.00359 -0.00009 2.04434 D33 -1.11434 -0.00054 0.00367 -0.00219 0.00148 -1.11286 D34 0.03411 -0.00013 -0.00090 0.00018 -0.00071 0.03340 D35 -3.13589 -0.00041 -0.00093 0.00074 -0.00018 -3.13608 D36 -3.11212 0.00019 0.00039 -0.00041 -0.00001 -3.11213 D37 0.00106 -0.00009 0.00036 0.00016 0.00052 0.00158 D38 3.12367 -0.00018 -0.01981 0.00101 -0.01880 3.10486 D39 0.01770 -0.00040 -0.02349 0.00262 -0.02087 -0.00317 D40 0.00341 -0.00037 -0.02466 0.00244 -0.02222 -0.01881 D41 -3.10256 -0.00059 -0.02833 0.00405 -0.02429 -3.12684 D42 -0.04441 0.00033 0.01953 0.00426 0.02379 -0.02063 D43 3.11548 0.00018 0.01935 0.00276 0.02211 3.13759 D44 3.09925 0.00086 0.02895 0.00486 0.03381 3.13307 D45 -0.02404 0.00071 0.02877 0.00337 0.03214 0.00810 D46 0.05275 0.00006 -0.00079 0.00078 -0.00002 0.05273 D47 -1.89392 0.00001 -0.00131 0.00093 -0.00037 -1.89430 D48 -0.03287 -0.00004 -0.00558 0.00388 -0.00169 -0.03456 D49 3.07802 -0.00022 -0.00239 0.00250 0.00011 3.07813 D50 3.09296 -0.00011 -0.00542 0.00517 -0.00025 3.09272 D51 -0.07934 -0.00029 -0.00224 0.00379 0.00156 -0.07779 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.041869 0.001800 NO RMS Displacement 0.008321 0.001200 NO Predicted change in Energy=-5.548790D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179546 0.127113 0.638695 2 6 0 -0.905158 1.260401 -1.755335 3 6 0 -1.533858 1.576621 0.559039 4 1 0 -1.888694 2.071199 1.455321 5 6 0 -1.379141 2.168440 -0.636727 6 1 0 -1.584696 3.204753 -0.859258 7 1 0 -0.825306 1.742519 -2.749345 8 1 0 -1.307266 -0.317326 1.640660 9 6 0 1.173267 -0.830704 0.570731 10 1 0 2.124627 -0.988154 0.082323 11 1 0 1.102953 -1.338314 1.522224 12 6 0 1.525224 0.489488 -1.917631 13 1 0 1.706743 0.940990 -2.883747 14 1 0 2.391980 -0.026914 -1.525547 15 16 0 -2.335455 -0.698957 -0.600188 16 8 0 -1.940323 0.269288 -1.944264 17 8 0 -1.866407 -2.065239 -0.775971 18 6 0 0.350987 0.554645 -1.287547 19 6 0 0.179433 -0.104541 0.051476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662895 0.000000 3 C 1.494308 2.419005 0.000000 4 H 2.224689 3.454424 1.083438 0.000000 5 C 2.415275 1.516733 1.343147 2.155404 0.000000 6 H 3.446720 2.246160 2.159854 2.595118 1.079685 7 H 3.770124 1.107641 3.387472 4.349487 2.225151 8 H 1.103528 3.766125 2.192780 2.465251 3.372045 9 C 2.541212 3.755416 3.622689 4.310353 4.119175 10 H 3.531420 4.196734 4.493310 5.229867 4.770483 11 H 2.852701 4.639851 4.046893 4.536432 4.808242 12 C 3.739238 2.554878 4.083349 5.053064 3.590951 13 H 4.626084 2.863103 4.770566 5.747351 4.009789 14 H 4.178931 3.546984 4.725360 5.622439 4.453193 15 S 1.885032 2.686856 2.676681 3.478287 3.022885 16 O 2.696418 1.445533 2.853219 3.847951 2.373047 17 O 2.698048 3.597643 3.893068 4.699923 4.263901 18 C 2.497143 1.514865 2.829657 3.852199 2.453823 19 C 1.498437 2.510770 2.453425 3.313876 2.840637 6 7 8 9 10 6 H 0.000000 7 H 2.507435 0.000000 8 H 4.328002 4.873129 0.000000 9 C 5.092754 4.651738 2.749790 0.000000 10 H 5.676805 4.917013 3.828356 1.080934 0.000000 11 H 5.790888 5.608566 2.620229 1.080718 1.799929 12 C 4.261974 2.790488 4.619024 2.838790 2.557836 13 H 4.478476 2.659282 5.580132 3.918790 3.562835 14 H 5.167355 3.870336 4.877871 2.554550 1.892276 15 S 3.983681 3.586116 2.494838 3.701288 4.521259 16 O 3.149708 2.015397 3.687351 4.150858 4.712965 17 O 5.278174 4.413288 3.034459 3.546449 4.221982 18 C 3.309589 2.220712 3.476282 2.459377 2.720766 19 C 3.859147 3.502246 2.186563 1.335906 2.136703 11 12 13 14 15 11 H 0.000000 12 C 3.918134 0.000000 13 H 4.997236 1.081750 0.000000 14 H 3.559532 1.082435 1.803079 0.000000 15 S 4.090973 4.248870 4.923762 4.863802 0.000000 16 O 4.884921 3.472638 3.825559 4.362558 1.702988 17 O 3.824555 4.396952 5.123235 4.780219 1.455208 18 C 3.470383 1.334198 2.129598 2.135534 3.043181 19 C 2.130302 2.457927 3.470064 2.718159 2.665081 16 17 18 19 16 O 0.000000 17 O 2.611588 0.000000 18 C 2.400585 3.470207 0.000000 19 C 2.935318 2.952027 1.502312 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 -0.440189 -0.359379 1.198681 2 6 0 0.385695 1.405211 -0.616573 3 6 0 -0.395354 1.065233 1.647486 4 1 0 -0.708187 1.297983 2.658327 5 6 0 0.040782 1.964676 0.750362 6 1 0 0.137246 3.026974 0.917503 7 1 0 0.698917 2.157850 -1.366436 8 1 0 -0.790455 -1.067540 1.969132 9 6 0 1.576104 -1.857169 0.812746 10 1 0 2.502746 -2.097722 0.310860 11 1 0 1.270198 -2.620608 1.513841 12 6 0 2.535444 0.085391 -1.021608 13 1 0 2.935122 0.772286 -1.755513 14 1 0 3.188982 -0.756990 -0.834663 15 16 0 -1.624011 -0.343761 -0.268176 16 8 0 -0.843013 0.875934 -1.164030 17 8 0 -1.508520 -1.637949 -0.923438 18 6 0 1.355168 0.257282 -0.423708 19 6 0 0.869326 -0.747234 0.582198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3784290 1.1232907 0.9584365 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0208625061 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000707 0.000136 0.000440 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291676894125E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9992 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 -0.000053449 -0.000100150 -0.000270829 2 6 0.000080556 -0.000022859 0.000150383 3 6 0.000016826 0.000019149 0.000176333 4 1 -0.000004092 -0.000014406 0.000001039 5 6 -0.000016967 0.000052030 -0.000173464 6 1 0.000002408 0.000019646 -0.000011022 7 1 0.000036714 0.000070466 -0.000050578 8 1 -0.000018529 -0.000054992 0.000054409 9 6 -0.007508306 -0.002726052 0.011292499 10 1 0.000033335 0.000000139 0.000013485 11 1 0.000026678 -0.000008294 0.000026323 12 6 -0.005532257 0.007814268 -0.011047306 13 1 -0.000001116 -0.000036606 -0.000016906 14 1 -0.000004498 -0.000047615 -0.000021633 15 16 0.000061011 0.000140057 0.000171869 16 8 0.000002622 -0.000037504 -0.000021191 17 8 0.000031371 -0.000081733 -0.000036256 18 6 0.006386920 -0.007067898 0.011341870 19 6 0.006460772 0.002082352 -0.011579024 ------------------------------------------------------------------- Cartesian Forces: Max 0.011579024 RMS 0.003757666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019338840 RMS 0.003576893 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 DE= -5.63D-05 DEPred=-5.55D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 5.3414D-01 2.1552D-01 Trust test= 1.01D+00 RLast= 7.18D-02 DXMaxT set to 3.18D-01 ITU= 1 -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.01090 0.01105 0.01108 0.01149 0.01614 Eigenvalues --- 0.01769 0.01845 0.01909 0.01931 0.03616 Eigenvalues --- 0.04374 0.04920 0.05022 0.05405 0.06953 Eigenvalues --- 0.07921 0.08308 0.09961 0.11454 0.12770 Eigenvalues --- 0.14145 0.14371 0.15931 0.15986 0.15999 Eigenvalues --- 0.16005 0.16049 0.18184 0.21034 0.22027 Eigenvalues --- 0.26053 0.27703 0.29414 0.31493 0.31746 Eigenvalues --- 0.32146 0.33706 0.33955 0.34109 0.34276 Eigenvalues --- 0.34372 0.34866 0.35136 0.35688 0.36129 Eigenvalues --- 0.51470 0.74781 0.87856 0.938791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.31824195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06846 -0.03368 -0.05151 0.01672 Iteration 1 RMS(Cart)= 0.00302489 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82383 -0.00064 0.00000 0.00038 0.00038 2.82421 R2 2.08537 0.00007 -0.00002 0.00008 0.00007 2.08543 R3 3.56219 -0.00064 -0.00016 -0.00098 -0.00114 3.56105 R4 2.83164 0.00120 -0.00013 0.00004 -0.00009 2.83155 R5 2.86621 -0.00091 -0.00008 0.00001 -0.00007 2.86614 R6 2.09314 0.00008 -0.00001 0.00009 0.00008 2.09322 R7 2.73166 -0.00037 0.00004 0.00017 0.00021 2.73187 R8 2.86268 0.00117 -0.00011 -0.00006 -0.00017 2.86251 R9 2.04740 0.00000 -0.00001 0.00003 0.00002 2.04742 R10 2.53818 -0.00164 -0.00005 0.00025 0.00021 2.53839 R11 2.04031 0.00002 -0.00002 0.00015 0.00013 2.04044 R12 2.04267 0.00002 0.00007 0.00004 0.00010 2.04277 R13 2.04226 0.00003 0.00006 -0.00001 0.00005 2.04231 R14 2.52450 0.00035 -0.00008 0.00026 0.00018 2.52468 R15 2.04421 0.00000 0.00005 -0.00001 0.00004 2.04425 R16 2.04551 0.00001 0.00005 0.00006 0.00011 2.04562 R17 2.52127 -0.00002 -0.00018 -0.00012 -0.00030 2.52097 R18 3.21818 -0.00143 0.00004 0.00006 0.00010 3.21828 R19 2.74994 0.00009 0.00000 0.00019 0.00019 2.75013 R20 2.83896 0.00341 0.00054 -0.00046 0.00007 2.83903 A1 1.99504 -0.00056 0.00003 -0.00006 -0.00003 1.99501 A2 1.81796 0.00029 -0.00003 0.00036 0.00033 1.81830 A3 1.92209 0.00131 -0.00002 -0.00065 -0.00068 1.92141 A4 1.92759 -0.00051 0.00003 0.00004 0.00008 1.92767 A5 1.98070 -0.00114 -0.00001 -0.00014 -0.00014 1.98056 A6 1.80372 0.00087 -0.00001 0.00056 0.00055 1.80427 A7 2.00843 -0.00065 0.00000 -0.00013 -0.00012 2.00831 A8 1.85780 0.00004 -0.00006 -0.00010 -0.00015 1.85765 A9 1.88631 0.00165 -0.00005 0.00049 0.00044 1.88675 A10 1.80572 -0.00040 0.00006 0.00026 0.00032 1.80604 A11 2.00438 -0.00133 0.00001 -0.00008 -0.00007 2.00431 A12 1.89098 0.00076 0.00004 -0.00052 -0.00049 1.89049 A13 2.06731 0.00010 0.00000 0.00001 0.00000 2.06731 A14 2.03483 -0.00022 0.00004 -0.00015 -0.00011 2.03472 A15 2.18104 0.00012 -0.00004 0.00015 0.00011 2.18115 A16 2.01395 -0.00046 0.00009 -0.00008 0.00001 2.01396 A17 2.07387 0.00023 -0.00005 0.00003 -0.00001 2.07386 A18 2.19504 0.00023 -0.00004 0.00004 0.00001 2.19505 A19 1.96780 -0.00003 -0.00006 0.00011 0.00005 1.96785 A20 2.16315 0.00001 0.00002 -0.00010 -0.00008 2.16306 A21 2.15212 0.00002 0.00004 0.00000 0.00004 2.15216 A22 1.96954 -0.00001 -0.00005 0.00009 0.00004 1.96958 A23 2.15205 0.00001 0.00004 0.00005 0.00009 2.15214 A24 2.16154 0.00000 0.00000 -0.00014 -0.00015 2.16139 A25 1.69842 -0.00076 0.00010 0.00009 0.00020 1.69862 A26 1.86835 0.00019 0.00000 0.00010 0.00009 1.86845 A27 1.94302 0.00052 0.00000 -0.00035 -0.00035 1.94267 A28 2.04073 0.00006 -0.00003 -0.00011 -0.00015 2.04058 A29 2.22272 -0.01745 0.00003 -0.00012 -0.00007 2.22265 A30 1.96597 -0.00188 -0.00003 0.00012 0.00009 1.96606 A31 2.09440 0.01934 0.00000 0.00000 0.00000 2.09440 A32 2.22234 -0.01678 0.00005 -0.00001 0.00006 2.22240 A33 1.96603 -0.00131 -0.00005 0.00005 0.00000 1.96604 A34 2.09440 0.01809 0.00000 0.00000 0.00000 2.09440 D1 -0.01055 -0.00004 0.00001 -0.00032 -0.00031 -0.01086 D2 3.12737 0.00019 0.00006 -0.00027 -0.00021 3.12716 D3 2.09453 -0.00080 0.00005 -0.00006 -0.00001 2.09452 D4 -1.05074 -0.00056 0.00010 0.00000 0.00010 -1.05064 D5 -2.26453 0.00085 0.00001 0.00049 0.00051 -2.26403 D6 0.87339 0.00109 0.00006 0.00055 0.00061 0.87400 D7 0.93678 0.00039 -0.00009 -0.00044 -0.00053 0.93625 D8 2.94420 0.00071 -0.00005 -0.00076 -0.00080 2.94339 D9 3.08650 -0.00039 -0.00005 -0.00027 -0.00032 3.08617 D10 -1.18928 -0.00007 -0.00001 -0.00058 -0.00059 -1.18987 D11 -1.07254 -0.00149 -0.00005 -0.00008 -0.00013 -1.07267 D12 0.93487 -0.00117 -0.00001 -0.00040 -0.00040 0.93447 D13 2.33334 -0.00093 -0.00013 -0.00454 -0.00467 2.32867 D14 -0.83974 -0.00040 0.00009 -0.00220 -0.00211 -0.84185 D15 0.07162 -0.00034 -0.00015 -0.00378 -0.00392 0.06770 D16 -3.10146 0.00019 0.00007 -0.00143 -0.00136 -3.10282 D17 -2.01640 0.00032 -0.00018 -0.00411 -0.00429 -2.02069 D18 1.09370 0.00085 0.00004 -0.00177 -0.00173 1.09197 D19 3.09332 -0.00035 0.00004 0.00010 0.00013 3.09345 D20 -0.02245 -0.00014 -0.00002 0.00006 0.00004 -0.02241 D21 1.10439 0.00046 0.00000 -0.00009 -0.00010 1.10430 D22 -2.01137 0.00067 -0.00006 -0.00013 -0.00019 -2.01156 D23 -0.92373 -0.00124 0.00001 0.00032 0.00033 -0.92340 D24 2.24369 -0.00103 -0.00005 0.00028 0.00024 2.24393 D25 -1.02706 -0.00062 0.00006 -0.00067 -0.00061 -1.02768 D26 3.13262 0.00031 0.00005 -0.00061 -0.00056 3.13206 D27 0.99792 0.00170 -0.00001 -0.00041 -0.00042 0.99751 D28 -2.23244 0.00035 -0.00012 -0.00356 -0.00368 -2.23612 D29 0.89355 0.00060 0.00003 -0.00180 -0.00177 0.89178 D30 0.03596 -0.00017 -0.00015 -0.00336 -0.00352 0.03244 D31 -3.12124 0.00008 0.00000 -0.00161 -0.00161 -3.12284 D32 2.04434 -0.00094 -0.00005 -0.00343 -0.00348 2.04086 D33 -1.11286 -0.00069 0.00010 -0.00167 -0.00157 -1.11443 D34 0.03340 -0.00013 -0.00007 0.00008 0.00001 0.03341 D35 -3.13608 -0.00036 0.00000 0.00011 0.00011 -3.13597 D36 -3.11213 0.00012 -0.00001 0.00013 0.00012 -3.11201 D37 0.00158 -0.00010 0.00005 0.00017 0.00022 0.00179 D38 3.10486 0.00011 0.00031 0.00175 0.00206 3.10692 D39 -0.00317 -0.00008 0.00008 -0.00075 -0.00067 -0.00384 D40 -0.01881 0.00009 0.00023 0.00151 0.00174 -0.01706 D41 -3.12684 -0.00011 0.00000 -0.00098 -0.00098 -3.12783 D42 -0.02063 0.00000 0.00015 0.00073 0.00088 -0.01975 D43 3.13759 -0.00007 -0.00002 -0.00114 -0.00116 3.13643 D44 3.13307 0.00008 0.00105 0.00175 0.00280 3.13586 D45 0.00810 0.00001 0.00088 -0.00013 0.00076 0.00886 D46 0.05273 0.00003 0.00001 0.00073 0.00074 0.05348 D47 -1.89430 0.00002 -0.00003 0.00068 0.00065 -1.89365 D48 -0.03456 0.00004 -0.00010 0.00280 0.00270 -0.03186 D49 3.07813 -0.00015 0.00010 0.00495 0.00505 3.08318 D50 3.09272 -0.00009 0.00005 0.00441 0.00445 3.09717 D51 -0.07779 -0.00027 0.00025 0.00656 0.00680 -0.07098 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.012160 0.001800 NO RMS Displacement 0.003025 0.001200 NO Predicted change in Energy=-1.783920D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.180409 0.125679 0.637842 2 6 0 -0.904641 1.261804 -1.754744 3 6 0 -1.534313 1.575579 0.559769 4 1 0 -1.889496 2.069158 1.456475 5 6 0 -1.378837 2.168722 -0.635366 6 1 0 -1.583881 3.205435 -0.856843 7 1 0 -0.824088 1.745175 -2.748134 8 1 0 -1.308517 -0.319867 1.639306 9 6 0 1.174574 -0.827212 0.572855 10 1 0 2.127049 -0.982266 0.085735 11 1 0 1.104706 -1.333832 1.524941 12 6 0 1.523823 0.486205 -1.919208 13 1 0 1.705095 0.936508 -2.885954 14 1 0 2.389420 -0.033349 -1.528570 15 16 0 -2.335269 -0.698831 -0.602139 16 8 0 -1.940176 0.271177 -1.945021 17 8 0 -1.865592 -2.064737 -0.779960 18 6 0 0.350760 0.554492 -1.287609 19 6 0 0.179156 -0.104535 0.051530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662949 0.000000 3 C 1.494507 2.419073 0.000000 4 H 2.224876 3.454516 1.083447 0.000000 5 C 2.415462 1.516696 1.343257 2.155570 0.000000 6 H 3.446994 2.246173 2.160018 2.595373 1.079754 7 H 3.770221 1.107682 3.387537 4.349573 2.225067 8 H 1.103564 3.766215 2.192966 2.465443 3.372262 9 C 2.541294 3.755642 3.621001 4.307932 4.117685 10 H 3.531522 4.196947 4.491420 5.227118 4.768643 11 H 2.852870 4.640165 4.044829 4.533241 4.806537 12 C 3.739166 2.554612 4.084637 5.054872 3.592291 13 H 4.626091 2.862897 4.772335 5.749841 4.011750 14 H 4.178793 3.546747 4.727101 5.624958 4.454962 15 S 1.884428 2.686873 2.676659 3.478271 3.023033 16 O 2.696219 1.445642 2.853097 3.847789 2.372967 17 O 2.697696 3.597153 3.893137 4.700138 4.263802 18 C 2.497142 1.514773 2.830004 3.852655 2.454112 19 C 1.498392 2.510802 2.452971 3.313327 2.840223 6 7 8 9 10 6 H 0.000000 7 H 2.507314 0.000000 8 H 4.328318 4.873263 0.000000 9 C 5.090713 4.651967 2.749629 0.000000 10 H 5.674178 4.917211 3.828247 1.080989 0.000000 11 H 5.788466 5.608894 2.620086 1.080746 1.800027 12 C 4.263878 2.790127 4.618975 2.838560 2.557360 13 H 4.481371 2.658892 5.580172 3.918613 3.562398 14 H 5.169918 3.870028 4.877732 2.553832 1.890837 15 S 3.984062 3.586381 2.494375 3.703524 4.523913 16 O 3.149754 2.015766 3.687238 4.153051 4.715656 17 O 5.278256 4.412921 3.034427 3.550237 4.226388 18 C 3.309969 2.220614 3.476282 2.459493 2.720828 19 C 3.858671 3.502291 2.186452 1.336002 2.136790 11 12 13 14 15 11 H 0.000000 12 C 3.917953 0.000000 13 H 4.997090 1.081771 0.000000 14 H 3.558887 1.082494 1.803168 0.000000 15 S 4.094034 4.246360 4.920842 4.860434 0.000000 16 O 4.887535 3.470763 3.823091 4.360226 1.703041 17 O 3.830073 4.392417 5.117860 4.774105 1.455306 18 C 3.470539 1.334038 2.129523 2.135358 3.042275 19 C 2.130435 2.457827 3.470025 2.717913 2.665108 16 17 18 19 16 O 0.000000 17 O 2.611403 0.000000 18 C 2.400176 3.468470 0.000000 19 C 2.935804 2.952077 1.502351 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 -0.439609 -0.361162 1.198295 2 6 0 0.382429 1.406521 -0.615774 3 6 0 -0.397553 1.063382 1.648248 4 1 0 -0.710776 1.294741 2.659297 5 6 0 0.036679 1.964359 0.751574 6 1 0 0.131176 3.026790 0.919444 7 1 0 0.694150 2.160398 -1.365080 8 1 0 -0.788140 -1.070643 1.968370 9 6 0 1.583024 -1.851401 0.815784 10 1 0 2.511388 -2.088473 0.315309 11 1 0 1.280150 -2.614805 1.518274 12 6 0 2.532243 0.088885 -1.025872 13 1 0 2.929189 0.775735 -1.761332 14 1 0 3.186208 -0.753848 -0.841694 15 16 0 -1.623111 -0.347386 -0.268062 16 8 0 -0.845510 0.875100 -1.163166 17 8 0 -1.504079 -1.640627 -0.924777 18 6 0 1.353797 0.260048 -0.424516 19 6 0 0.871182 -0.745217 0.582253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3779829 1.1231137 0.9590188 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0247155771 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 -0.000222 -0.001172 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291706917095E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 0.9992 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 -0.000019807 0.000041090 -0.000191392 2 6 0.000007308 -0.000011180 0.000144198 3 6 0.000010110 0.000008334 0.000051349 4 1 0.000009090 -0.000022236 -0.000016661 5 6 -0.000023192 0.000017834 -0.000027839 6 1 0.000003634 -0.000018370 0.000004332 7 1 0.000013971 0.000044040 -0.000035308 8 1 -0.000028015 -0.000044458 0.000056860 9 6 -0.007601406 -0.002680974 0.011239839 10 1 0.000002634 -0.000011238 0.000019216 11 1 0.000020671 -0.000003896 -0.000002455 12 6 -0.005360403 0.007700306 -0.011191354 13 1 0.000015139 -0.000000608 0.000008289 14 1 0.000016638 0.000010930 -0.000010736 15 16 -0.000008682 0.000022664 0.000064541 16 8 0.000028844 0.000011542 -0.000031540 17 8 0.000010764 -0.000026459 -0.000021205 18 6 0.006210722 -0.007186917 0.011401292 19 6 0.006691979 0.002149595 -0.011461425 ------------------------------------------------------------------- Cartesian Forces: Max 0.011461425 RMS 0.003759536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019355508 RMS 0.003580212 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 DE= -3.00D-06 DEPred=-1.78D-06 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-02 DXNew= 5.3414D-01 4.6208D-02 Trust test= 1.68D+00 RLast= 1.54D-02 DXMaxT set to 3.18D-01 ITU= 1 1 -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00226 0.01103 0.01122 0.01191 0.01624 Eigenvalues --- 0.01766 0.01866 0.01949 0.01985 0.03871 Eigenvalues --- 0.04692 0.04931 0.05163 0.05380 0.06951 Eigenvalues --- 0.07924 0.08273 0.10262 0.11444 0.12700 Eigenvalues --- 0.14080 0.14382 0.15951 0.15981 0.16001 Eigenvalues --- 0.16036 0.16049 0.18063 0.21264 0.22906 Eigenvalues --- 0.26344 0.27816 0.29665 0.31298 0.31772 Eigenvalues --- 0.32168 0.33688 0.33954 0.34116 0.34279 Eigenvalues --- 0.34373 0.34938 0.35025 0.35723 0.36262 Eigenvalues --- 0.52705 0.76772 0.93512 0.954261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-4.33258864D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.29597 -1.97875 -0.06707 -0.17214 -0.07801 Iteration 1 RMS(Cart)= 0.01470012 RMS(Int)= 0.00005006 Iteration 2 RMS(Cart)= 0.00008688 RMS(Int)= 0.00001019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001019 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000295 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000312 Iteration 5 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82421 -0.00072 0.00093 -0.00015 0.00078 2.82499 R2 2.08543 0.00007 0.00003 0.00033 0.00036 2.08580 R3 3.56105 -0.00051 -0.00290 -0.00075 -0.00365 3.55740 R4 2.83155 0.00126 0.00020 0.00003 0.00023 2.83178 R5 2.86614 -0.00089 -0.00029 -0.00002 -0.00030 2.86584 R6 2.09322 0.00005 0.00007 0.00012 0.00019 2.09340 R7 2.73187 -0.00042 0.00055 -0.00007 0.00049 2.73235 R8 2.86251 0.00124 -0.00013 -0.00008 -0.00021 2.86229 R9 2.04742 -0.00003 0.00006 -0.00017 -0.00011 2.04731 R10 2.53839 -0.00179 0.00029 -0.00019 0.00011 2.53850 R11 2.04044 -0.00002 0.00038 -0.00005 0.00033 2.04077 R12 2.04277 0.00000 0.00026 0.00004 0.00030 2.04307 R13 2.04231 0.00000 0.00007 -0.00004 0.00003 2.04235 R14 2.52468 0.00020 0.00035 -0.00012 0.00023 2.52491 R15 2.04425 -0.00001 0.00007 -0.00002 0.00005 2.04431 R16 2.04562 0.00000 0.00027 0.00013 0.00040 2.04602 R17 2.52097 0.00022 -0.00112 0.00045 -0.00067 2.52030 R18 3.21828 -0.00145 0.00023 0.00020 0.00043 3.21871 R19 2.75013 0.00003 0.00052 0.00022 0.00074 2.75087 R20 2.83903 0.00339 -0.00001 0.00124 0.00122 2.84025 A1 1.99501 -0.00057 -0.00013 -0.00030 -0.00043 1.99458 A2 1.81830 0.00027 0.00084 0.00055 0.00140 1.81970 A3 1.92141 0.00132 -0.00196 -0.00136 -0.00335 1.91807 A4 1.92767 -0.00051 0.00024 -0.00004 0.00020 1.92787 A5 1.98056 -0.00115 -0.00041 -0.00026 -0.00066 1.97990 A6 1.80427 0.00088 0.00175 0.00169 0.00344 1.80772 A7 2.00831 -0.00064 -0.00037 -0.00023 -0.00060 2.00771 A8 1.85765 0.00004 -0.00044 -0.00020 -0.00063 1.85702 A9 1.88675 0.00164 0.00120 0.00153 0.00272 1.88947 A10 1.80604 -0.00043 0.00075 0.00003 0.00077 1.80681 A11 2.00431 -0.00133 -0.00013 -0.00021 -0.00032 2.00399 A12 1.89049 0.00079 -0.00119 -0.00113 -0.00233 1.88817 A13 2.06731 0.00009 0.00006 -0.00001 0.00006 2.06736 A14 2.03472 -0.00020 -0.00027 -0.00033 -0.00061 2.03411 A15 2.18115 0.00011 0.00021 0.00034 0.00055 2.18170 A16 2.01396 -0.00044 0.00006 0.00022 0.00027 2.01423 A17 2.07386 0.00022 0.00000 -0.00006 -0.00005 2.07380 A18 2.19505 0.00021 -0.00006 -0.00019 -0.00024 2.19480 A19 1.96785 -0.00003 0.00029 -0.00014 0.00015 1.96800 A20 2.16306 0.00002 -0.00025 -0.00003 -0.00028 2.16279 A21 2.15216 0.00001 -0.00004 0.00016 0.00012 2.15228 A22 1.96958 -0.00002 0.00024 -0.00016 0.00007 1.96965 A23 2.15214 0.00001 0.00016 0.00011 0.00026 2.15240 A24 2.16139 0.00002 -0.00043 0.00007 -0.00036 2.16103 A25 1.69862 -0.00078 0.00042 0.00031 0.00073 1.69934 A26 1.86845 0.00020 0.00020 0.00034 0.00054 1.86899 A27 1.94267 0.00054 -0.00095 -0.00052 -0.00148 1.94120 A28 2.04058 0.00006 -0.00035 -0.00065 -0.00101 2.03957 A29 2.22265 -0.01744 -0.00010 0.00009 0.00004 2.22269 A30 1.96606 -0.00191 0.00016 -0.00009 0.00002 1.96608 A31 2.09440 0.01936 0.00000 0.00000 0.00000 2.09440 A32 2.22240 -0.01679 0.00014 0.00040 0.00059 2.22299 A33 1.96604 -0.00132 -0.00001 -0.00038 -0.00044 1.96559 A34 2.09440 0.01811 0.00000 0.00000 0.00000 2.09440 D1 -0.01086 -0.00003 -0.00068 0.00014 -0.00054 -0.01141 D2 3.12716 0.00020 -0.00067 -0.00094 -0.00162 3.12554 D3 2.09452 -0.00080 0.00011 0.00030 0.00041 2.09493 D4 -1.05064 -0.00056 0.00012 -0.00079 -0.00067 -1.05131 D5 -2.26403 0.00086 0.00172 0.00194 0.00365 -2.26038 D6 0.87400 0.00110 0.00173 0.00085 0.00257 0.87657 D7 0.93625 0.00039 -0.00139 -0.00182 -0.00321 0.93304 D8 2.94339 0.00072 -0.00219 -0.00216 -0.00436 2.93903 D9 3.08617 -0.00040 -0.00090 -0.00186 -0.00275 3.08342 D10 -1.18987 -0.00007 -0.00170 -0.00221 -0.00391 -1.19378 D11 -1.07267 -0.00151 -0.00023 -0.00120 -0.00141 -1.07408 D12 0.93447 -0.00118 -0.00104 -0.00154 -0.00257 0.93190 D13 2.32867 -0.00089 -0.01122 -0.00897 -0.02018 2.30849 D14 -0.84185 -0.00041 -0.00598 -0.00740 -0.01338 -0.85522 D15 0.06770 -0.00030 -0.00900 -0.00717 -0.01617 0.05153 D16 -3.10282 0.00018 -0.00376 -0.00560 -0.00937 -3.11219 D17 -2.02069 0.00036 -0.01019 -0.00807 -0.01826 -2.03895 D18 1.09197 0.00084 -0.00495 -0.00650 -0.01146 1.08051 D19 3.09345 -0.00036 0.00015 -0.00099 -0.00083 3.09262 D20 -0.02241 -0.00014 -0.00022 0.00026 0.00005 -0.02236 D21 1.10430 0.00048 -0.00029 -0.00077 -0.00105 1.10324 D22 -2.01156 0.00070 -0.00066 0.00048 -0.00018 -2.01174 D23 -0.92340 -0.00126 0.00073 -0.00011 0.00064 -0.92276 D24 2.24393 -0.00104 0.00036 0.00114 0.00151 2.24544 D25 -1.02768 -0.00060 -0.00162 -0.00242 -0.00404 -1.03171 D26 3.13206 0.00033 -0.00137 -0.00207 -0.00344 3.12861 D27 0.99751 0.00172 -0.00104 -0.00129 -0.00234 0.99517 D28 -2.23612 0.00037 -0.00974 -0.00808 -0.01783 -2.25395 D29 0.89178 0.00057 -0.00494 -0.00677 -0.01172 0.88006 D30 0.03244 -0.00015 -0.00930 -0.00722 -0.01653 0.01591 D31 -3.12284 0.00005 -0.00449 -0.00592 -0.01041 -3.13326 D32 2.04086 -0.00093 -0.00924 -0.00806 -0.01730 2.02356 D33 -1.11443 -0.00073 -0.00443 -0.00676 -0.01118 -1.12561 D34 0.03341 -0.00012 0.00012 0.00205 0.00217 0.03558 D35 -3.13597 -0.00035 0.00052 0.00070 0.00122 -3.13474 D36 -3.11201 0.00013 0.00014 0.00088 0.00101 -3.11101 D37 0.00179 -0.00010 0.00053 -0.00047 0.00006 0.00186 D38 3.10692 0.00009 0.00504 0.00044 0.00548 3.11240 D39 -0.00384 -0.00009 -0.00054 -0.00122 -0.00176 -0.00561 D40 -0.01706 0.00008 0.00487 0.00108 0.00595 -0.01111 D41 -3.12783 -0.00009 -0.00071 -0.00059 -0.00129 -3.12912 D42 -0.01975 0.00003 0.00334 0.00208 0.00542 -0.01433 D43 3.13643 -0.00001 -0.00179 0.00069 -0.00110 3.13534 D44 3.13586 0.00001 0.00749 0.00023 0.00772 -3.13961 D45 0.00886 -0.00003 0.00237 -0.00116 0.00120 0.01006 D46 0.05348 0.00004 0.00198 0.00323 0.00521 0.05869 D47 -1.89365 0.00003 0.00183 0.00286 0.00470 -1.88895 D48 -0.03186 0.00004 0.00762 0.00988 0.01750 -0.01436 D49 3.08318 -0.00013 0.01243 0.01133 0.02376 3.10693 D50 3.09717 -0.00008 0.01204 0.01108 0.02311 3.12028 D51 -0.07098 -0.00026 0.01684 0.01253 0.02937 -0.04161 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.055554 0.001800 NO RMS Displacement 0.014702 0.001200 NO Predicted change in Energy=-5.267510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184461 0.119384 0.633894 2 6 0 -0.902329 1.268466 -1.751488 3 6 0 -1.537227 1.570367 0.563297 4 1 0 -1.894205 2.059064 1.461892 5 6 0 -1.376948 2.169891 -0.628078 6 1 0 -1.579445 3.208420 -0.844176 7 1 0 -0.818891 1.757927 -2.741762 8 1 0 -1.314965 -0.331358 1.632932 9 6 0 1.181031 -0.809646 0.583728 10 1 0 2.137831 -0.955305 0.101862 11 1 0 1.112932 -1.311777 1.538335 12 6 0 1.516901 0.468380 -1.928213 13 1 0 1.697055 0.914116 -2.897312 14 1 0 2.378167 -0.062746 -1.543014 15 16 0 -2.334172 -0.698539 -0.612286 16 8 0 -1.940043 0.281109 -1.948727 17 8 0 -1.860416 -2.062060 -0.800486 18 6 0 0.349589 0.552441 -1.288661 19 6 0 0.178961 -0.102829 0.053169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662712 0.000000 3 C 1.494919 2.419188 0.000000 4 H 2.225237 3.454659 1.083388 0.000000 5 C 2.415410 1.516536 1.343314 2.155878 0.000000 6 H 3.447151 2.246135 2.160088 2.595774 1.079929 7 H 3.770082 1.107781 3.387419 4.349447 2.224591 8 H 1.103756 3.766166 2.193189 2.465541 3.372278 9 C 2.541882 3.756617 3.613006 4.296248 4.109669 10 H 3.532087 4.197932 4.483079 5.214731 4.759552 11 H 2.853813 4.641322 4.034947 4.517885 4.797381 12 C 3.739457 2.554221 4.092639 5.065444 3.599980 13 H 4.626462 2.862739 4.781952 5.762874 4.021926 14 H 4.179045 3.546441 4.736446 5.637792 4.463482 15 S 1.882497 2.686459 2.676762 3.478528 3.023974 16 O 2.695735 1.445899 2.852141 3.846497 2.372485 17 O 2.696860 3.593708 3.893441 4.701399 4.262966 18 C 2.497411 1.514661 2.833019 3.856172 2.456307 19 C 1.498513 2.511260 2.450535 3.310030 2.837289 6 7 8 9 10 6 H 0.000000 7 H 2.506632 0.000000 8 H 4.328516 4.873310 0.000000 9 C 5.079763 4.653064 2.749470 0.000000 10 H 5.661248 4.918336 3.828222 1.081146 0.000000 11 H 5.775590 5.610192 2.620087 1.080762 1.800263 12 C 4.274378 2.789394 4.619610 2.838310 2.556097 13 H 4.496070 2.658231 5.580912 3.918581 3.561469 14 H 5.181853 3.869500 4.878321 2.552259 1.886806 15 S 3.985940 3.586777 2.492911 3.714761 4.535939 16 O 3.149478 2.016650 3.687020 4.164634 4.728920 17 O 5.278145 4.409720 3.035518 3.568612 4.245599 18 C 3.312546 2.220371 3.476715 2.460166 2.721151 19 C 3.855074 3.502822 2.186251 1.336124 2.136880 11 12 13 14 15 11 H 0.000000 12 C 3.917793 0.000000 13 H 4.997076 1.081800 0.000000 14 H 3.557472 1.082706 1.803413 0.000000 15 S 4.108985 4.233689 4.906403 4.845268 0.000000 16 O 4.900769 3.462073 3.811691 4.350836 1.703268 17 O 3.856657 4.368198 5.090177 4.744912 1.455697 18 C 3.471298 1.333683 2.129374 2.135014 3.037269 19 C 2.130628 2.458095 3.470464 2.717703 2.667122 16 17 18 19 16 O 0.000000 17 O 2.610601 0.000000 18 C 2.398274 3.458041 0.000000 19 C 2.940267 2.954043 1.502997 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 -0.435896 -0.369215 1.197286 2 6 0 0.364111 1.412708 -0.612347 3 6 0 -0.410192 1.054809 1.651462 4 1 0 -0.725501 1.279627 2.663276 5 6 0 0.014361 1.962656 0.757000 6 1 0 0.097890 3.025690 0.927957 7 1 0 0.666838 2.172646 -1.359360 8 1 0 -0.775309 -1.084765 1.966093 9 6 0 1.619128 -1.819994 0.832208 10 1 0 2.554465 -2.040422 0.336796 11 1 0 1.331706 -2.583116 1.541490 12 6 0 2.515728 0.107262 -1.048694 13 1 0 2.898680 0.794701 -1.791034 14 1 0 3.174990 -0.733774 -0.874674 15 16 0 -1.618129 -0.367458 -0.267677 16 8 0 -0.859492 0.869937 -1.158994 17 8 0 -1.479139 -1.655786 -0.930961 18 6 0 1.346178 0.274104 -0.429802 19 6 0 0.882474 -0.733075 0.584875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3753975 1.1220185 0.9620482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0335601303 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000231 -0.001128 -0.006391 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291774752463E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9992 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 0.000283042 0.000361947 0.000168331 2 6 -0.000057115 -0.000071725 0.000017521 3 6 0.000016121 -0.000037827 -0.000076749 4 1 0.000010812 -0.000015896 -0.000031108 5 6 -0.000068040 0.000066851 0.000108799 6 1 0.000013388 -0.000092655 0.000015002 7 1 -0.000020605 -0.000005357 -0.000005530 8 1 -0.000058911 -0.000046426 0.000024798 9 6 -0.007830909 -0.002659751 0.011069118 10 1 -0.000061452 -0.000005769 0.000058824 11 1 0.000026355 0.000032237 -0.000032508 12 6 -0.004965758 0.007544372 -0.011380545 13 1 0.000025748 0.000025562 0.000020254 14 1 0.000024347 0.000112840 -0.000013171 15 16 -0.000131304 -0.000381569 -0.000274059 16 8 0.000027402 0.000080700 -0.000004695 17 8 -0.000069339 0.000209257 0.000058387 18 6 0.005749186 -0.007462636 0.011840256 19 6 0.007087032 0.002345843 -0.011562926 ------------------------------------------------------------------- Cartesian Forces: Max 0.011840256 RMS 0.003795191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019328894 RMS 0.003581085 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 DE= -6.78D-06 DEPred=-5.27D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.3414D-01 2.1908D-01 Trust test= 1.29D+00 RLast= 7.30D-02 DXMaxT set to 3.18D-01 ITU= 1 1 1 -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00142 0.01107 0.01128 0.01166 0.01621 Eigenvalues --- 0.01779 0.01811 0.01951 0.02033 0.03927 Eigenvalues --- 0.04413 0.04947 0.05110 0.05421 0.06959 Eigenvalues --- 0.07944 0.08344 0.10001 0.11510 0.12708 Eigenvalues --- 0.14138 0.14478 0.15967 0.15991 0.16003 Eigenvalues --- 0.16028 0.16062 0.18369 0.21405 0.23334 Eigenvalues --- 0.27300 0.27828 0.29771 0.31503 0.31701 Eigenvalues --- 0.32193 0.33745 0.33990 0.34104 0.34281 Eigenvalues --- 0.34398 0.34885 0.35412 0.35722 0.36762 Eigenvalues --- 0.52834 0.76202 0.90395 0.954031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.37287738D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24036 -0.15113 -0.39470 0.10890 0.19656 Iteration 1 RMS(Cart)= 0.00522818 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82499 -0.00081 0.00020 -0.00037 -0.00017 2.82482 R2 2.08580 0.00005 0.00019 0.00009 0.00028 2.08607 R3 3.55740 -0.00018 -0.00048 0.00109 0.00061 3.55801 R4 2.83178 0.00128 0.00014 0.00013 0.00026 2.83204 R5 2.86584 -0.00084 0.00015 -0.00030 -0.00015 2.86569 R6 2.09340 0.00000 0.00012 -0.00002 0.00010 2.09350 R7 2.73235 -0.00046 0.00001 -0.00008 -0.00007 2.73228 R8 2.86229 0.00134 0.00006 0.00025 0.00030 2.86260 R9 2.04731 -0.00004 0.00000 -0.00015 -0.00015 2.04716 R10 2.53850 -0.00192 0.00024 -0.00048 -0.00023 2.53826 R11 2.04077 -0.00009 0.00010 -0.00030 -0.00020 2.04057 R12 2.04307 -0.00008 -0.00008 -0.00020 -0.00027 2.04280 R13 2.04235 -0.00005 -0.00010 -0.00014 -0.00024 2.04210 R14 2.52491 -0.00010 0.00029 -0.00040 -0.00011 2.52480 R15 2.04431 0.00000 -0.00008 -0.00007 -0.00015 2.04415 R16 2.04602 -0.00004 -0.00002 -0.00017 -0.00019 2.04582 R17 2.52030 0.00067 0.00043 0.00038 0.00081 2.52110 R18 3.21871 -0.00150 0.00002 0.00003 0.00005 3.21876 R19 2.75087 -0.00023 0.00016 -0.00019 -0.00004 2.75083 R20 2.84025 0.00310 -0.00081 0.00009 -0.00073 2.83953 A1 1.99458 -0.00056 -0.00015 0.00014 -0.00001 1.99457 A2 1.81970 0.00026 0.00040 -0.00003 0.00037 1.82007 A3 1.91807 0.00133 -0.00062 0.00008 -0.00054 1.91753 A4 1.92787 -0.00053 -0.00005 -0.00053 -0.00058 1.92729 A5 1.97990 -0.00112 -0.00011 0.00022 0.00011 1.98001 A6 1.80772 0.00085 0.00066 0.00007 0.00073 1.80845 A7 2.00771 -0.00063 -0.00012 -0.00015 -0.00027 2.00744 A8 1.85702 0.00007 0.00000 -0.00019 -0.00019 1.85684 A9 1.88947 0.00160 0.00071 0.00024 0.00094 1.89041 A10 1.80681 -0.00048 0.00008 -0.00018 -0.00010 1.80671 A11 2.00399 -0.00129 -0.00011 0.00000 -0.00011 2.00388 A12 1.88817 0.00082 -0.00065 0.00027 -0.00038 1.88779 A13 2.06736 0.00010 0.00000 0.00000 -0.00001 2.06736 A14 2.03411 -0.00020 -0.00024 0.00010 -0.00015 2.03396 A15 2.18170 0.00010 0.00025 -0.00010 0.00015 2.18186 A16 2.01423 -0.00042 -0.00014 0.00002 -0.00013 2.01411 A17 2.07380 0.00021 0.00007 -0.00003 0.00005 2.07385 A18 2.19480 0.00021 0.00006 0.00002 0.00008 2.19488 A19 1.96800 -0.00003 0.00008 -0.00014 -0.00006 1.96794 A20 2.16279 0.00003 -0.00009 0.00019 0.00010 2.16288 A21 2.15228 0.00000 0.00001 -0.00004 -0.00003 2.15224 A22 1.96965 -0.00005 0.00006 -0.00003 0.00004 1.96969 A23 2.15240 -0.00001 -0.00001 -0.00020 -0.00021 2.15220 A24 2.16103 0.00006 -0.00005 0.00025 0.00020 2.16123 A25 1.69934 -0.00084 -0.00002 -0.00022 -0.00024 1.69910 A26 1.86899 0.00017 0.00016 -0.00016 -0.00001 1.86899 A27 1.94120 0.00058 -0.00032 0.00015 -0.00017 1.94103 A28 2.03957 0.00007 -0.00017 -0.00007 -0.00025 2.03933 A29 2.22269 -0.01744 -0.00010 0.00004 -0.00004 2.22265 A30 1.96608 -0.00189 0.00010 -0.00003 0.00006 1.96614 A31 2.09440 0.01933 0.00000 0.00000 0.00000 2.09440 A32 2.22299 -0.01684 0.00003 0.00027 0.00032 2.22331 A33 1.96559 -0.00130 0.00001 -0.00024 -0.00025 1.96534 A34 2.09440 0.01814 0.00000 0.00000 0.00000 2.09440 D1 -0.01141 0.00001 -0.00020 0.00060 0.00040 -0.01100 D2 3.12554 0.00023 -0.00045 0.00095 0.00049 3.12603 D3 2.09493 -0.00079 -0.00007 0.00001 -0.00006 2.09487 D4 -1.05131 -0.00056 -0.00033 0.00035 0.00003 -1.05128 D5 -2.26038 0.00085 0.00063 0.00011 0.00073 -2.25964 D6 0.87657 0.00107 0.00037 0.00046 0.00082 0.87739 D7 0.93304 0.00040 -0.00054 -0.00027 -0.00081 0.93223 D8 2.93903 0.00075 -0.00085 -0.00024 -0.00110 2.93793 D9 3.08342 -0.00039 -0.00050 -0.00041 -0.00092 3.08250 D10 -1.19378 -0.00005 -0.00081 -0.00039 -0.00120 -1.19498 D11 -1.07408 -0.00150 -0.00028 -0.00038 -0.00065 -1.07473 D12 0.93190 -0.00116 -0.00058 -0.00036 -0.00094 0.93097 D13 2.30849 -0.00079 -0.00474 -0.00261 -0.00736 2.30114 D14 -0.85522 -0.00040 -0.00306 -0.00015 -0.00321 -0.85843 D15 0.05153 -0.00025 -0.00391 -0.00305 -0.00697 0.04456 D16 -3.11219 0.00014 -0.00223 -0.00059 -0.00282 -3.11501 D17 -2.03895 0.00044 -0.00421 -0.00258 -0.00679 -2.04575 D18 1.08051 0.00084 -0.00253 -0.00012 -0.00265 1.07787 D19 3.09262 -0.00035 -0.00019 0.00035 0.00016 3.09278 D20 -0.02236 -0.00014 0.00021 -0.00005 0.00015 -0.02221 D21 1.10324 0.00053 -0.00022 0.00077 0.00055 1.10379 D22 -2.01174 0.00074 0.00018 0.00037 0.00054 -2.01120 D23 -0.92276 -0.00123 0.00018 0.00044 0.00062 -0.92214 D24 2.24544 -0.00102 0.00058 0.00003 0.00062 2.24606 D25 -1.03171 -0.00059 -0.00105 -0.00048 -0.00153 -1.03324 D26 3.12861 0.00033 -0.00095 -0.00013 -0.00108 3.12753 D27 0.99517 0.00169 -0.00054 -0.00017 -0.00072 0.99445 D28 -2.25395 0.00044 -0.00372 -0.00486 -0.00858 -2.26253 D29 0.88006 0.00056 -0.00263 -0.00033 -0.00296 0.87710 D30 0.01591 -0.00008 -0.00336 -0.00485 -0.00821 0.00770 D31 -3.13326 0.00004 -0.00227 -0.00033 -0.00259 -3.13585 D32 2.02356 -0.00089 -0.00376 -0.00490 -0.00865 2.01490 D33 -1.12561 -0.00077 -0.00267 -0.00037 -0.00304 -1.12865 D34 0.03558 -0.00010 0.00062 -0.00048 0.00014 0.03572 D35 -3.13474 -0.00032 0.00019 -0.00004 0.00015 -3.13460 D36 -3.11101 0.00014 0.00035 -0.00011 0.00024 -3.11077 D37 0.00186 -0.00008 -0.00009 0.00033 0.00024 0.00210 D38 3.11240 0.00008 0.00071 0.00218 0.00289 3.11529 D39 -0.00561 -0.00008 -0.00109 -0.00044 -0.00153 -0.00714 D40 -0.01111 0.00006 0.00071 0.00182 0.00253 -0.00858 D41 -3.12912 -0.00010 -0.00109 -0.00080 -0.00189 -3.13101 D42 -0.01433 0.00005 0.00037 0.00379 0.00416 -0.01017 D43 3.13534 0.00002 -0.00080 -0.00103 -0.00182 3.13351 D44 -3.13961 -0.00007 -0.00081 0.00235 0.00154 -3.13806 D45 0.01006 -0.00010 -0.00198 -0.00247 -0.00444 0.00562 D46 0.05869 0.00004 0.00116 0.00036 0.00151 0.06020 D47 -1.88895 0.00008 0.00109 0.00060 0.00168 -1.88727 D48 -0.01436 -0.00002 0.00399 0.00021 0.00420 -0.01016 D49 3.10693 -0.00013 0.00553 0.00248 0.00801 3.11494 D50 3.12028 -0.00008 0.00499 0.00436 0.00935 3.12964 D51 -0.04161 -0.00019 0.00654 0.00663 0.01316 -0.02845 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.018270 0.001800 NO RMS Displacement 0.005229 0.001200 NO Predicted change in Energy=-2.055561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.185570 0.117637 0.632586 2 6 0 -0.901422 1.270944 -1.749883 3 6 0 -1.538200 1.568688 0.564644 4 1 0 -1.896007 2.055501 1.463834 5 6 0 -1.376799 2.170411 -0.625331 6 1 0 -1.578856 3.209282 -0.839667 7 1 0 -0.816938 1.762486 -2.739096 8 1 0 -1.317461 -0.335305 1.630609 9 6 0 1.183357 -0.803602 0.587156 10 1 0 2.141582 -0.945811 0.107421 11 1 0 1.115963 -1.303833 1.542667 12 6 0 1.514725 0.461139 -1.931626 13 1 0 1.693988 0.905016 -2.901654 14 1 0 2.375019 -0.072415 -1.547898 15 16 0 -2.334092 -0.698456 -0.616371 16 8 0 -1.939639 0.284778 -1.950114 17 8 0 -1.858940 -2.061035 -0.807689 18 6 0 0.349635 0.552389 -1.288131 19 6 0 0.179018 -0.102509 0.053451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662145 0.000000 3 C 1.494829 2.418920 0.000000 4 H 2.225087 3.454375 1.083308 0.000000 5 C 2.415120 1.516457 1.343190 2.155781 0.000000 6 H 3.446806 2.246010 2.159928 2.595749 1.079824 7 H 3.769569 1.107832 3.387104 4.349122 2.224376 8 H 1.103903 3.765747 2.193216 2.465458 3.372150 9 C 2.542157 3.756568 3.610421 4.292496 4.107223 10 H 3.532231 4.198030 4.480240 5.210552 4.756760 11 H 2.854098 4.641143 4.031437 4.512571 4.794209 12 C 3.739621 2.554718 4.096142 5.069934 3.604016 13 H 4.626302 2.862976 4.785679 5.767943 4.026488 14 H 4.179524 3.546897 4.740183 5.642714 4.467385 15 S 1.882818 2.686249 2.677346 3.479001 3.024382 16 O 2.695718 1.445860 2.851944 3.846090 2.372225 17 O 2.697115 3.592584 3.893720 4.701814 4.262728 18 C 2.497001 1.514821 2.833647 3.856885 2.457208 19 C 1.498653 2.511124 2.450113 3.309368 2.836807 6 7 8 9 10 6 H 0.000000 7 H 2.506305 0.000000 8 H 4.328358 4.872942 0.000000 9 C 5.076306 4.652950 2.749943 0.000000 10 H 5.657157 4.918371 3.828550 1.081001 0.000000 11 H 5.771114 5.609983 2.620560 1.080635 1.800001 12 C 4.279592 2.789654 4.620077 2.837893 2.555419 13 H 4.502548 2.658276 5.581096 3.918153 3.560960 14 H 5.186930 3.869677 4.879183 2.552087 1.886106 15 S 3.986309 3.586636 2.492857 3.719138 4.540564 16 O 3.148965 2.016574 3.686894 4.168383 4.733304 17 O 5.277850 4.408562 3.035892 3.575234 4.252684 18 C 3.313499 2.220479 3.476528 2.459778 2.720890 19 C 3.854314 3.502636 2.186565 1.336065 2.136757 11 12 13 14 15 11 H 0.000000 12 C 3.917250 0.000000 13 H 4.996510 1.081720 0.000000 14 H 3.557134 1.082604 1.803283 0.000000 15 S 4.114706 4.229415 4.900926 4.841012 0.000000 16 O 4.905090 3.458913 3.807016 4.348061 1.703295 17 O 3.866209 4.359611 5.079906 4.735918 1.455677 18 C 3.470768 1.334109 2.129575 2.135425 3.036160 19 C 2.130447 2.458118 3.470287 2.718023 2.668246 16 17 18 19 16 O 0.000000 17 O 2.610457 0.000000 18 C 2.398044 3.455229 0.000000 19 C 2.941594 2.954768 1.502612 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 -0.433837 -0.371171 1.197526 2 6 0 0.356869 1.414501 -0.611667 3 6 0 -0.414963 1.052744 1.652087 4 1 0 -0.731233 1.275721 2.663922 5 6 0 0.005004 1.962674 0.757763 6 1 0 0.083599 3.025964 0.928811 7 1 0 0.655932 2.176139 -1.358501 8 1 0 -0.770146 -1.088613 1.966144 9 6 0 1.632881 -1.807305 0.838699 10 1 0 2.570607 -2.021599 0.345432 11 1 0 1.351543 -2.569650 1.551056 12 6 0 2.509743 0.113380 -1.057540 13 1 0 2.886785 0.800584 -1.802997 14 1 0 3.172242 -0.725393 -0.885535 15 16 0 -1.616395 -0.375407 -0.267583 16 8 0 -0.864618 0.866819 -1.158043 17 8 0 -1.469825 -1.662411 -0.931760 18 6 0 1.343771 0.279594 -0.430857 19 6 0 0.886953 -0.728070 0.585890 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3744577 1.1214809 0.9630092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0322783759 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000414 -0.000430 -0.002491 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291798905243E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9992 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 0.000254007 0.000134176 0.000215376 2 6 0.000074198 -0.000019526 -0.000079827 3 6 -0.000035731 -0.000100602 0.000022648 4 1 -0.000000877 0.000009703 0.000006300 5 6 0.000007733 0.000100363 0.000016484 6 1 -0.000001366 -0.000037453 -0.000001702 7 1 -0.000000748 -0.000011638 0.000006584 8 1 -0.000026011 -0.000017473 -0.000040625 9 6 -0.007867189 -0.002718701 0.011118661 10 1 0.000000080 -0.000026697 0.000017186 11 1 0.000013593 -0.000023307 0.000016739 12 6 -0.005396477 0.007830206 -0.011037298 13 1 0.000013847 0.000020786 -0.000020410 14 1 0.000008640 0.000031368 -0.000011090 15 16 -0.000003145 -0.000271441 -0.000225269 16 8 -0.000014784 0.000010653 0.000014390 17 8 -0.000070303 0.000191107 0.000070605 18 6 0.005986128 -0.007753411 0.011190084 19 6 0.007058404 0.002651887 -0.011278837 ------------------------------------------------------------------- Cartesian Forces: Max 0.011278837 RMS 0.003771409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019367753 RMS 0.003591455 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 19 DE= -2.42D-06 DEPred=-2.06D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.3414D-01 8.7136D-02 Trust test= 1.17D+00 RLast= 2.90D-02 DXMaxT set to 3.18D-01 ITU= 1 1 1 1 -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00107 0.01105 0.01135 0.01242 0.01635 Eigenvalues --- 0.01788 0.01867 0.02010 0.02153 0.03966 Eigenvalues --- 0.04372 0.04939 0.05052 0.05467 0.06985 Eigenvalues --- 0.07949 0.08490 0.10001 0.11553 0.12728 Eigenvalues --- 0.14111 0.14598 0.15922 0.15990 0.16004 Eigenvalues --- 0.16014 0.16059 0.18535 0.21299 0.22550 Eigenvalues --- 0.26574 0.28011 0.29944 0.31489 0.31903 Eigenvalues --- 0.32368 0.33837 0.33981 0.34130 0.34286 Eigenvalues --- 0.34381 0.34996 0.35721 0.36128 0.37633 Eigenvalues --- 0.53535 0.75907 0.87891 0.948751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.30694071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25503 -0.17419 -0.21132 0.13212 -0.00164 Iteration 1 RMS(Cart)= 0.00300560 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Iteration 1 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000123 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82482 -0.00078 -0.00003 -0.00003 -0.00006 2.82475 R2 2.08607 -0.00003 0.00009 -0.00010 -0.00001 2.08607 R3 3.55801 -0.00029 0.00001 0.00052 0.00053 3.55854 R4 2.83204 0.00119 0.00009 -0.00026 -0.00017 2.83187 R5 2.86569 -0.00079 -0.00005 0.00024 0.00019 2.86588 R6 2.09350 -0.00001 0.00003 -0.00002 0.00001 2.09351 R7 2.73228 -0.00042 -0.00001 0.00007 0.00006 2.73234 R8 2.86260 0.00121 0.00008 -0.00019 -0.00011 2.86248 R9 2.04716 0.00001 -0.00005 0.00006 0.00001 2.04717 R10 2.53826 -0.00175 -0.00008 0.00022 0.00014 2.53840 R11 2.04057 -0.00004 -0.00004 -0.00003 -0.00008 2.04049 R12 2.04280 0.00000 -0.00006 0.00002 -0.00004 2.04276 R13 2.04210 0.00002 -0.00006 0.00009 0.00002 2.04213 R14 2.52480 0.00000 -0.00003 0.00001 -0.00003 2.52477 R15 2.04415 0.00003 -0.00004 0.00010 0.00006 2.04422 R16 2.04582 -0.00001 -0.00003 -0.00002 -0.00005 2.04578 R17 2.52110 0.00011 0.00019 0.00001 0.00020 2.52130 R18 3.21876 -0.00148 0.00004 -0.00002 0.00001 3.21878 R19 2.75083 -0.00021 0.00003 -0.00020 -0.00017 2.75066 R20 2.83953 0.00334 -0.00009 0.00010 0.00000 2.83953 A1 1.99457 -0.00055 -0.00003 0.00027 0.00024 1.99480 A2 1.82007 0.00026 0.00016 -0.00013 0.00003 1.82010 A3 1.91753 0.00133 -0.00032 0.00007 -0.00026 1.91727 A4 1.92729 -0.00051 -0.00014 -0.00025 -0.00039 1.92690 A5 1.98001 -0.00112 -0.00001 0.00022 0.00021 1.98022 A6 1.80845 0.00081 0.00039 -0.00026 0.00013 1.80858 A7 2.00744 -0.00063 -0.00010 0.00009 -0.00001 2.00742 A8 1.85684 0.00007 -0.00008 -0.00002 -0.00010 1.85673 A9 1.89041 0.00159 0.00040 0.00011 0.00051 1.89092 A10 1.80671 -0.00044 0.00000 0.00007 0.00007 1.80678 A11 2.00388 -0.00129 -0.00004 0.00002 -0.00003 2.00385 A12 1.88779 0.00078 -0.00022 -0.00030 -0.00053 1.88726 A13 2.06736 0.00012 0.00000 0.00002 0.00002 2.06738 A14 2.03396 -0.00022 -0.00007 0.00003 -0.00004 2.03392 A15 2.18186 0.00011 0.00007 -0.00005 0.00002 2.18187 A16 2.01411 -0.00041 -0.00001 0.00004 0.00003 2.01414 A17 2.07385 0.00020 0.00001 -0.00008 -0.00007 2.07378 A18 2.19488 0.00020 0.00000 0.00002 0.00002 2.19490 A19 1.96794 -0.00003 -0.00001 -0.00018 -0.00019 1.96775 A20 2.16288 0.00003 0.00001 0.00014 0.00015 2.16304 A21 2.15224 0.00001 0.00000 0.00003 0.00003 2.15227 A22 1.96969 -0.00002 0.00001 -0.00007 -0.00006 1.96962 A23 2.15220 -0.00001 -0.00004 -0.00003 -0.00007 2.15213 A24 2.16123 0.00003 0.00004 0.00011 0.00015 2.16138 A25 1.69910 -0.00074 -0.00003 0.00014 0.00011 1.69921 A26 1.86899 0.00015 0.00003 -0.00016 -0.00013 1.86885 A27 1.94103 0.00057 -0.00012 0.00034 0.00022 1.94125 A28 2.03933 0.00003 -0.00013 -0.00006 -0.00018 2.03914 A29 2.22265 -0.01750 0.00000 -0.00017 -0.00015 2.22251 A30 1.96614 -0.00186 0.00000 0.00015 0.00015 1.96628 A31 2.09440 0.01937 0.00000 0.00000 0.00000 2.09440 A32 2.22331 -0.01693 0.00012 -0.00011 0.00003 2.22334 A33 1.96534 -0.00130 -0.00010 0.00009 -0.00001 1.96533 A34 2.09440 0.01822 0.00000 0.00000 0.00000 2.09440 D1 -0.01100 0.00001 0.00010 0.00044 0.00054 -0.01046 D2 3.12603 0.00023 0.00002 -0.00002 0.00000 3.12604 D3 2.09487 -0.00075 0.00002 0.00020 0.00022 2.09508 D4 -1.05128 -0.00053 -0.00006 -0.00026 -0.00032 -1.05161 D5 -2.25964 0.00084 0.00042 -0.00014 0.00028 -2.25937 D6 0.87739 0.00106 0.00034 -0.00060 -0.00026 0.87713 D7 0.93223 0.00039 -0.00040 -0.00034 -0.00074 0.93150 D8 2.93793 0.00075 -0.00053 0.00004 -0.00049 2.93744 D9 3.08250 -0.00039 -0.00042 -0.00023 -0.00065 3.08186 D10 -1.19498 -0.00003 -0.00054 0.00014 -0.00040 -1.19538 D11 -1.07473 -0.00149 -0.00026 -0.00026 -0.00052 -1.07525 D12 0.93097 -0.00114 -0.00039 0.00012 -0.00027 0.93069 D13 2.30114 -0.00072 -0.00290 -0.00063 -0.00353 2.29761 D14 -0.85843 -0.00042 -0.00162 -0.00044 -0.00206 -0.86050 D15 0.04456 -0.00019 -0.00257 -0.00123 -0.00380 0.04076 D16 -3.11501 0.00010 -0.00130 -0.00104 -0.00234 -3.11735 D17 -2.04575 0.00049 -0.00265 -0.00087 -0.00353 -2.04927 D18 1.07787 0.00079 -0.00137 -0.00069 -0.00206 1.07580 D19 3.09278 -0.00034 -0.00004 -0.00022 -0.00026 3.09251 D20 -0.02221 -0.00012 0.00004 0.00036 0.00039 -0.02182 D21 1.10379 0.00049 0.00007 -0.00034 -0.00028 1.10351 D22 -2.01120 0.00071 0.00015 0.00023 0.00038 -2.01082 D23 -0.92214 -0.00122 0.00017 -0.00003 0.00014 -0.92200 D24 2.24606 -0.00100 0.00025 0.00055 0.00080 2.24686 D25 -1.03324 -0.00058 -0.00064 -0.00038 -0.00101 -1.03425 D26 3.12753 0.00033 -0.00048 -0.00050 -0.00098 3.12655 D27 0.99445 0.00168 -0.00032 -0.00041 -0.00073 0.99372 D28 -2.26253 0.00051 -0.00315 -0.00149 -0.00464 -2.26718 D29 0.87710 0.00052 -0.00147 -0.00090 -0.00237 0.87473 D30 0.00770 -0.00001 -0.00297 -0.00126 -0.00423 0.00347 D31 -3.13585 0.00000 -0.00129 -0.00067 -0.00196 -3.13781 D32 2.01490 -0.00078 -0.00315 -0.00136 -0.00451 2.01039 D33 -1.12865 -0.00078 -0.00147 -0.00077 -0.00224 -1.13089 D34 0.03572 -0.00008 0.00021 0.00073 0.00094 0.03666 D35 -3.13460 -0.00032 0.00012 0.00010 0.00023 -3.13437 D36 -3.11077 0.00016 0.00013 0.00023 0.00036 -3.11041 D37 0.00210 -0.00008 0.00004 -0.00039 -0.00035 0.00175 D38 3.11529 0.00004 0.00088 -0.00003 0.00085 3.11614 D39 -0.00714 -0.00006 -0.00048 -0.00023 -0.00071 -0.00785 D40 -0.00858 0.00006 0.00086 0.00032 0.00118 -0.00740 D41 -3.13101 -0.00004 -0.00050 0.00012 -0.00038 -3.13138 D42 -0.01017 0.00000 0.00142 0.00055 0.00198 -0.00819 D43 3.13351 0.00002 -0.00037 -0.00007 -0.00044 3.13307 D44 -3.13806 -0.00003 0.00071 0.00024 0.00095 -3.13711 D45 0.00562 -0.00001 -0.00108 -0.00038 -0.00147 0.00415 D46 0.06020 0.00005 0.00071 0.00060 0.00131 0.06151 D47 -1.88727 0.00007 0.00072 0.00062 0.00135 -1.88592 D48 -0.01016 0.00001 0.00213 0.00100 0.00313 -0.00703 D49 3.11494 -0.00011 0.00330 0.00117 0.00447 3.11941 D50 3.12964 -0.00003 0.00367 0.00154 0.00521 3.13485 D51 -0.02845 -0.00015 0.00485 0.00171 0.00655 -0.02190 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010909 0.001800 NO RMS Displacement 0.003006 0.001200 NO Predicted change in Energy=-3.870853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186054 0.116719 0.632121 2 6 0 -0.900780 1.272502 -1.749144 3 6 0 -1.539047 1.567707 0.565477 4 1 0 -1.897519 2.053509 1.464956 5 6 0 -1.376489 2.170850 -0.623704 6 1 0 -1.578416 3.209905 -0.837062 7 1 0 -0.815612 1.765204 -2.737729 8 1 0 -1.318831 -0.337652 1.629373 9 6 0 1.184552 -0.800106 0.589240 10 1 0 2.143473 -0.940904 0.110523 11 1 0 1.117523 -1.299454 1.545252 12 6 0 1.513199 0.457043 -1.933662 13 1 0 1.692032 0.899954 -2.904247 14 1 0 2.372872 -0.078187 -1.550952 15 16 0 -2.333492 -0.698531 -0.618801 16 8 0 -1.939312 0.286945 -1.950980 17 8 0 -1.857237 -2.060426 -0.811558 18 6 0 0.349463 0.552226 -1.288066 19 6 0 0.179038 -0.101999 0.053871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662263 0.000000 3 C 1.494795 2.419091 0.000000 4 H 2.225074 3.454548 1.083314 0.000000 5 C 2.415123 1.516556 1.343264 2.155863 0.000000 6 H 3.446774 2.246022 2.159972 2.595836 1.079783 7 H 3.769698 1.107839 3.387260 4.349277 2.224462 8 H 1.103899 3.765866 2.193346 2.465678 3.372279 9 C 2.542082 3.756642 3.609029 4.290590 4.105696 10 H 3.532192 4.198214 4.478957 5.208705 4.755232 11 H 2.854088 4.641288 4.029632 4.509910 4.792439 12 C 3.739657 2.554666 4.098228 5.072702 3.606025 13 H 4.626310 2.862819 4.787980 5.771093 4.028880 14 H 4.179684 3.546892 4.742505 5.645890 4.469415 15 S 1.883097 2.686133 2.677591 3.479345 3.024768 16 O 2.696069 1.445893 2.851862 3.845922 2.372241 17 O 2.697157 3.591975 3.893690 4.701978 4.262640 18 C 2.496918 1.514761 2.834307 3.857709 2.457689 19 C 1.498562 2.511200 2.449791 3.308998 2.836303 6 7 8 9 10 6 H 0.000000 7 H 2.506306 0.000000 8 H 4.328493 4.873070 0.000000 9 C 5.074300 4.652976 2.750031 0.000000 10 H 5.655050 4.918510 3.828625 1.080982 0.000000 11 H 5.768693 5.610086 2.620679 1.080648 1.799883 12 C 4.282390 2.789474 4.620298 2.837863 2.555424 13 H 4.506103 2.657944 5.581280 3.918187 3.561095 14 H 5.189785 3.869491 4.879597 2.552194 1.886108 15 S 3.986684 3.586614 2.492801 3.721064 4.542452 16 O 3.148771 2.016662 3.687010 4.170482 4.735666 17 O 5.277763 4.408011 3.035782 3.578145 4.255495 18 C 3.314119 2.220414 3.476571 2.459767 2.721021 19 C 3.853715 3.502686 2.186630 1.336050 2.136813 11 12 13 14 15 11 H 0.000000 12 C 3.917229 0.000000 13 H 4.996549 1.081752 0.000000 14 H 3.557228 1.082578 1.803250 0.000000 15 S 4.117492 4.226256 4.897271 4.837726 0.000000 16 O 4.907600 3.456742 3.804097 4.346064 1.703303 17 O 3.870765 4.353918 5.073510 4.729671 1.455587 18 C 3.470782 1.334216 2.129659 2.135582 3.034890 19 C 2.130462 2.458211 3.470378 2.718259 2.668548 16 17 18 19 16 O 0.000000 17 O 2.610588 0.000000 18 C 2.397565 3.452902 0.000000 19 C 2.942467 2.954796 1.502615 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 -0.432875 -0.372370 1.197848 2 6 0 0.352992 1.415700 -0.611257 3 6 0 -0.418241 1.051531 1.652496 4 1 0 -0.735339 1.273537 2.664292 5 6 0 -0.000137 1.962683 0.758433 6 1 0 0.075613 3.026120 0.929595 7 1 0 0.650221 2.178272 -1.357882 8 1 0 -0.767706 -1.090978 1.966017 9 6 0 1.640120 -1.800190 0.842602 10 1 0 2.579014 -2.011436 0.350286 11 1 0 1.361988 -2.562263 1.556527 12 6 0 2.506077 0.116817 -1.062305 13 1 0 2.880026 0.803957 -1.809424 14 1 0 3.170192 -0.720929 -0.891689 15 16 0 -1.615021 -0.379952 -0.267938 16 8 0 -0.867313 0.865293 -1.157623 17 8 0 -1.463875 -1.666213 -0.932332 18 6 0 1.342132 0.282649 -0.431539 19 6 0 0.889237 -0.725104 0.586877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3737108 1.1213934 0.9637222 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0340549196 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000217 -0.000158 -0.001406 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.291803795586E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9992 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 0.000137321 0.000091349 0.000162618 2 6 0.000061366 0.000023455 -0.000031048 3 6 0.000022992 -0.000048669 -0.000047640 4 1 -0.000005188 0.000008853 -0.000004034 5 6 -0.000022090 -0.000011771 0.000026329 6 1 0.000002754 -0.000022801 -0.000000049 7 1 -0.000005512 -0.000005045 0.000018910 8 1 -0.000012798 0.000000472 -0.000038708 9 6 -0.007867120 -0.002773949 0.011123950 10 1 0.000004425 -0.000012881 0.000007721 11 1 0.000007070 -0.000014511 0.000014792 12 6 -0.005475274 0.007933826 -0.010947365 13 1 0.000001164 0.000002865 -0.000014507 14 1 -0.000003548 0.000003494 -0.000008216 15 16 0.000001336 -0.000158705 -0.000184302 16 8 -0.000038182 -0.000007947 0.000047393 17 8 -0.000045843 0.000121053 0.000055167 18 6 0.006091529 -0.007881105 0.011067180 19 6 0.007145597 0.002752016 -0.011248193 ------------------------------------------------------------------- Cartesian Forces: Max 0.011248193 RMS 0.003776905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019361075 RMS 0.003591223 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 14 15 16 17 18 19 20 DE= -4.89D-07 DEPred=-3.87D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.58D-02 DXMaxT set to 3.18D-01 ITU= 0 1 1 1 1 -1 1 1 0 -1 -1 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00112 0.01097 0.01139 0.01242 0.01638 Eigenvalues --- 0.01787 0.01933 0.02003 0.02239 0.03985 Eigenvalues --- 0.04370 0.04690 0.04989 0.05334 0.06923 Eigenvalues --- 0.07941 0.08194 0.10027 0.11505 0.12728 Eigenvalues --- 0.13774 0.14293 0.15832 0.15991 0.15999 Eigenvalues --- 0.16031 0.16046 0.18275 0.19946 0.21830 Eigenvalues --- 0.26747 0.28030 0.30351 0.31458 0.31793 Eigenvalues --- 0.32219 0.33775 0.33983 0.34116 0.34293 Eigenvalues --- 0.34333 0.34971 0.35642 0.35721 0.36594 Eigenvalues --- 0.54426 0.76852 0.87353 0.932381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.29350639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52448 -0.52948 -0.14246 0.35391 -0.20645 Iteration 1 RMS(Cart)= 0.00033796 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000178 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82475 -0.00079 -0.00007 -0.00020 -0.00027 2.82449 R2 2.08607 -0.00003 -0.00004 -0.00009 -0.00014 2.08593 R3 3.55854 -0.00034 0.00058 0.00038 0.00096 3.55950 R4 2.83187 0.00123 -0.00014 -0.00006 -0.00021 2.83167 R5 2.86588 -0.00086 0.00013 -0.00017 -0.00004 2.86584 R6 2.09351 -0.00002 0.00000 -0.00006 -0.00006 2.09345 R7 2.73234 -0.00041 0.00000 0.00004 0.00005 2.73239 R8 2.86248 0.00123 -0.00007 -0.00002 -0.00009 2.86240 R9 2.04717 0.00000 0.00003 0.00000 0.00002 2.04719 R10 2.53840 -0.00184 0.00010 -0.00015 -0.00005 2.53835 R11 2.04049 -0.00002 -0.00006 -0.00004 -0.00010 2.04040 R12 2.04276 0.00000 -0.00004 0.00001 -0.00003 2.04273 R13 2.04213 0.00002 0.00002 0.00004 0.00006 2.04219 R14 2.52477 0.00002 -0.00001 0.00003 0.00002 2.52478 R15 2.04422 0.00001 0.00003 0.00003 0.00006 2.04428 R16 2.04578 -0.00001 -0.00006 0.00000 -0.00006 2.04571 R17 2.52130 -0.00004 0.00014 -0.00013 0.00001 2.52131 R18 3.21878 -0.00151 -0.00004 -0.00013 -0.00017 3.21861 R19 2.75066 -0.00014 -0.00016 -0.00010 -0.00026 2.75040 R20 2.83953 0.00332 -0.00016 0.00015 -0.00001 2.83952 A1 1.99480 -0.00054 0.00018 0.00007 0.00026 1.99506 A2 1.82010 0.00025 -0.00012 -0.00007 -0.00020 1.81991 A3 1.91727 0.00132 0.00022 0.00000 0.00023 1.91750 A4 1.92690 -0.00051 -0.00022 -0.00007 -0.00028 1.92662 A5 1.98022 -0.00113 0.00018 0.00012 0.00029 1.98052 A6 1.80858 0.00084 -0.00033 -0.00008 -0.00041 1.80817 A7 2.00742 -0.00064 0.00006 -0.00008 -0.00002 2.00741 A8 1.85673 0.00005 0.00001 -0.00017 -0.00016 1.85657 A9 1.89092 0.00160 -0.00005 0.00015 0.00010 1.89102 A10 1.80678 -0.00043 -0.00001 0.00003 0.00002 1.80680 A11 2.00385 -0.00129 0.00002 0.00007 0.00009 2.00394 A12 1.88726 0.00079 -0.00003 -0.00003 -0.00006 1.88720 A13 2.06738 0.00012 0.00000 0.00003 0.00003 2.06741 A14 2.03392 -0.00022 0.00005 0.00008 0.00013 2.03405 A15 2.18187 0.00010 -0.00005 -0.00011 -0.00016 2.18171 A16 2.01414 -0.00038 -0.00002 0.00008 0.00006 2.01420 A17 2.07378 0.00019 -0.00003 -0.00004 -0.00008 2.07370 A18 2.19490 0.00019 0.00005 -0.00003 0.00002 2.19492 A19 1.96775 -0.00002 -0.00011 -0.00006 -0.00017 1.96759 A20 2.16304 0.00001 0.00010 0.00004 0.00015 2.16318 A21 2.15227 0.00000 0.00001 0.00001 0.00002 2.15229 A22 1.96962 0.00000 -0.00004 -0.00001 -0.00004 1.96958 A23 2.15213 0.00000 -0.00006 -0.00001 -0.00006 2.15206 A24 2.16138 0.00001 0.00010 0.00001 0.00011 2.16149 A25 1.69921 -0.00074 -0.00001 0.00002 0.00001 1.69922 A26 1.86885 0.00015 -0.00013 -0.00013 -0.00026 1.86860 A27 1.94125 0.00057 0.00026 0.00030 0.00056 1.94181 A28 2.03914 0.00003 0.00002 -0.00001 0.00002 2.03916 A29 2.22251 -0.01748 -0.00010 -0.00002 -0.00011 2.22240 A30 1.96628 -0.00188 0.00009 0.00000 0.00011 1.96639 A31 2.09440 0.01936 0.00000 0.00000 0.00000 2.09440 A32 2.22334 -0.01692 -0.00006 0.00000 -0.00005 2.22330 A33 1.96533 -0.00131 0.00006 -0.00002 0.00005 1.96538 A34 2.09440 0.01823 0.00000 0.00000 0.00000 2.09440 D1 -0.01046 0.00000 0.00030 0.00003 0.00032 -0.01014 D2 3.12604 0.00023 0.00020 0.00036 0.00055 3.12659 D3 2.09508 -0.00077 0.00005 -0.00007 -0.00002 2.09507 D4 -1.05161 -0.00053 -0.00005 0.00026 0.00021 -1.05139 D5 -2.25937 0.00085 -0.00029 -0.00020 -0.00049 -2.25986 D6 0.87713 0.00108 -0.00039 0.00014 -0.00026 0.87687 D7 0.93150 0.00038 -0.00002 -0.00016 -0.00018 0.93132 D8 2.93744 0.00074 0.00022 0.00014 0.00036 2.93780 D9 3.08186 -0.00039 0.00001 -0.00015 -0.00015 3.08171 D10 -1.19538 -0.00003 0.00025 0.00014 0.00039 -1.19499 D11 -1.07525 -0.00150 -0.00009 -0.00010 -0.00019 -1.07544 D12 0.93069 -0.00114 0.00016 0.00020 0.00035 0.93105 D13 2.29761 -0.00069 0.00020 -0.00026 -0.00006 2.29756 D14 -0.86050 -0.00042 0.00047 -0.00001 0.00046 -0.86004 D15 0.04076 -0.00016 -0.00039 -0.00045 -0.00084 0.03992 D16 -3.11735 0.00011 -0.00011 -0.00021 -0.00032 -3.11768 D17 -2.04927 0.00051 -0.00001 -0.00038 -0.00039 -2.04966 D18 1.07580 0.00078 0.00026 -0.00014 0.00013 1.07593 D19 3.09251 -0.00033 0.00001 0.00020 0.00021 3.09273 D20 -0.02182 -0.00012 0.00021 0.00006 0.00026 -0.02155 D21 1.10351 0.00050 -0.00001 0.00032 0.00030 1.10382 D22 -2.01082 0.00071 0.00018 0.00017 0.00035 -2.01046 D23 -0.92200 -0.00123 0.00004 0.00037 0.00041 -0.92159 D24 2.24686 -0.00101 0.00024 0.00022 0.00046 2.24732 D25 -1.03425 -0.00058 -0.00005 -0.00012 -0.00018 -1.03443 D26 3.12655 0.00035 -0.00012 0.00003 -0.00009 3.12646 D27 0.99372 0.00169 -0.00012 -0.00006 -0.00018 0.99354 D28 -2.26718 0.00055 -0.00052 -0.00048 -0.00100 -2.26818 D29 0.87473 0.00051 0.00013 -0.00033 -0.00019 0.87453 D30 0.00347 0.00002 -0.00047 -0.00039 -0.00086 0.00261 D31 -3.13781 -0.00002 0.00019 -0.00024 -0.00006 -3.13787 D32 2.01039 -0.00074 -0.00049 -0.00034 -0.00083 2.00957 D33 -1.13089 -0.00078 0.00017 -0.00019 -0.00002 -1.13091 D34 0.03666 -0.00010 0.00017 -0.00029 -0.00012 0.03654 D35 -3.13437 -0.00033 -0.00004 -0.00013 -0.00017 -3.13454 D36 -3.11041 0.00015 0.00006 0.00007 0.00013 -3.11028 D37 0.00175 -0.00007 -0.00015 0.00022 0.00007 0.00182 D38 3.11614 0.00004 0.00005 0.00002 0.00007 3.11621 D39 -0.00785 -0.00005 -0.00024 -0.00024 -0.00048 -0.00832 D40 -0.00740 0.00005 0.00009 0.00023 0.00032 -0.00707 D41 -3.13138 -0.00004 -0.00020 -0.00002 -0.00023 -3.13161 D42 -0.00819 -0.00002 0.00040 0.00010 0.00050 -0.00769 D43 3.13307 0.00001 -0.00030 -0.00006 -0.00036 3.13271 D44 -3.13711 -0.00002 -0.00007 0.00039 0.00032 -3.13680 D45 0.00415 0.00002 -0.00077 0.00023 -0.00054 0.00361 D46 0.06151 0.00005 0.00007 0.00013 0.00020 0.06171 D47 -1.88592 0.00006 0.00014 0.00017 0.00031 -1.88561 D48 -0.00703 0.00002 -0.00040 0.00016 -0.00024 -0.00727 D49 3.11941 -0.00009 -0.00016 0.00039 0.00023 3.11964 D50 3.13485 -0.00001 0.00020 0.00030 0.00050 3.13535 D51 -0.02190 -0.00012 0.00045 0.00052 0.00097 -0.02093 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.906409D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4948 -DE/DX = -0.0008 ! ! R2 R(1,8) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8831 -DE/DX = -0.0003 ! ! R4 R(1,19) 1.4986 -DE/DX = 0.0012 ! ! R5 R(2,5) 1.5166 -DE/DX = -0.0009 ! ! R6 R(2,7) 1.1078 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4459 -DE/DX = -0.0004 ! ! R8 R(2,18) 1.5148 -DE/DX = 0.0012 ! ! R9 R(3,4) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3433 -DE/DX = -0.0018 ! ! R11 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R12 R(9,10) 1.081 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0806 -DE/DX = 0.0 ! ! R14 R(9,19) 1.3361 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0818 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(12,18) 1.3342 -DE/DX = 0.0 ! ! R18 R(15,16) 1.7033 -DE/DX = -0.0015 ! ! R19 R(15,17) 1.4556 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.5026 -DE/DX = 0.0033 ! ! A1 A(3,1,8) 114.2938 -DE/DX = -0.0005 ! ! A2 A(3,1,15) 104.2842 -DE/DX = 0.0002 ! ! A3 A(3,1,19) 109.8517 -DE/DX = 0.0013 ! ! A4 A(8,1,15) 110.4033 -DE/DX = -0.0005 ! ! A5 A(8,1,19) 113.4585 -DE/DX = -0.0011 ! ! A6 A(15,1,19) 103.6239 -DE/DX = 0.0008 ! ! A7 A(5,2,7) 115.0169 -DE/DX = -0.0006 ! ! A8 A(5,2,16) 106.383 -DE/DX = 0.0 ! ! A9 A(5,2,18) 108.3417 -DE/DX = 0.0016 ! ! A10 A(7,2,16) 103.5209 -DE/DX = -0.0004 ! ! A11 A(7,2,18) 114.8123 -DE/DX = -0.0013 ! ! A12 A(16,2,18) 108.1321 -DE/DX = 0.0008 ! ! A13 A(1,3,4) 118.452 -DE/DX = 0.0001 ! ! A14 A(1,3,5) 116.5351 -DE/DX = -0.0002 ! ! A15 A(4,3,5) 125.0122 -DE/DX = 0.0001 ! ! A16 A(2,5,3) 115.4016 -DE/DX = -0.0004 ! ! A17 A(2,5,6) 118.8189 -DE/DX = 0.0002 ! ! A18 A(3,5,6) 125.7587 -DE/DX = 0.0002 ! ! A19 A(10,9,11) 112.744 -DE/DX = 0.0 ! ! A20 A(10,9,19) 123.9329 -DE/DX = 0.0 ! ! A21 A(11,9,19) 123.3161 -DE/DX = 0.0 ! ! A22 A(13,12,14) 112.851 -DE/DX = 0.0 ! ! A23 A(13,12,18) 123.3077 -DE/DX = 0.0 ! ! A24 A(14,12,18) 123.8378 -DE/DX = 0.0 ! ! A25 A(1,15,16) 97.3574 -DE/DX = -0.0007 ! ! A26 A(1,15,17) 107.0774 -DE/DX = 0.0002 ! ! A27 A(16,15,17) 111.2253 -DE/DX = 0.0006 ! ! A28 A(2,16,15) 116.8342 -DE/DX = 0.0 ! ! A29 A(2,18,12) 127.3402 -DE/DX = -0.0175 ! ! A30 A(2,18,19) 112.6598 -DE/DX = -0.0019 ! ! A31 A(12,18,19) 120.0 -DE/DX = 0.0194 ! ! A32 A(1,19,9) 127.3881 -DE/DX = -0.0169 ! ! A33 A(1,19,18) 112.6052 -DE/DX = -0.0013 ! ! A34 A(9,19,18) 120.0 -DE/DX = 0.0182 ! ! D1 D(8,1,3,4) -0.5993 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 179.1087 -DE/DX = 0.0002 ! ! D3 D(15,1,3,4) 120.0395 -DE/DX = -0.0008 ! ! D4 D(15,1,3,5) -60.2525 -DE/DX = -0.0005 ! ! D5 D(19,1,3,4) -129.4523 -DE/DX = 0.0008 ! ! D6 D(19,1,3,5) 50.2557 -DE/DX = 0.0011 ! ! D7 D(3,1,15,16) 53.3707 -DE/DX = 0.0004 ! ! D8 D(3,1,15,17) 168.303 -DE/DX = 0.0007 ! ! D9 D(8,1,15,16) 176.5775 -DE/DX = -0.0004 ! ! D10 D(8,1,15,17) -68.4903 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -61.6074 -DE/DX = -0.0015 ! ! D12 D(19,1,15,17) 53.3248 -DE/DX = -0.0011 ! ! D13 D(3,1,19,9) 131.6434 -DE/DX = -0.0007 ! ! D14 D(3,1,19,18) -49.3028 -DE/DX = -0.0004 ! ! D15 D(8,1,19,9) 2.3352 -DE/DX = -0.0002 ! ! D16 D(8,1,19,18) -178.6111 -DE/DX = 0.0001 ! ! D17 D(15,1,19,9) -117.4147 -DE/DX = 0.0005 ! ! D18 D(15,1,19,18) 61.639 -DE/DX = 0.0008 ! ! D19 D(7,2,5,3) 177.1881 -DE/DX = -0.0003 ! ! D20 D(7,2,5,6) -1.2499 -DE/DX = -0.0001 ! ! D21 D(16,2,5,3) 63.2266 -DE/DX = 0.0005 ! ! D22 D(16,2,5,6) -115.2113 -DE/DX = 0.0007 ! ! D23 D(18,2,5,3) -52.8267 -DE/DX = -0.0012 ! ! D24 D(18,2,5,6) 128.7353 -DE/DX = -0.001 ! ! D25 D(5,2,16,15) -59.2583 -DE/DX = -0.0006 ! ! D26 D(7,2,16,15) 179.1379 -DE/DX = 0.0003 ! ! D27 D(18,2,16,15) 56.9358 -DE/DX = 0.0017 ! ! D28 D(5,2,18,12) -129.8997 -DE/DX = 0.0005 ! ! D29 D(5,2,18,19) 50.1181 -DE/DX = 0.0005 ! ! D30 D(7,2,18,12) 0.1987 -DE/DX = 0.0 ! ! D31 D(7,2,18,19) -179.7835 -DE/DX = 0.0 ! ! D32 D(16,2,18,12) 115.1871 -DE/DX = -0.0007 ! ! D33 D(16,2,18,19) -64.7951 -DE/DX = -0.0008 ! ! D34 D(1,3,5,2) 2.1003 -DE/DX = -0.0001 ! ! D35 D(1,3,5,6) -179.5862 -DE/DX = -0.0003 ! ! D36 D(4,3,5,2) -178.2131 -DE/DX = 0.0002 ! ! D37 D(4,3,5,6) 0.1003 -DE/DX = -0.0001 ! ! D38 D(10,9,19,1) 178.5418 -DE/DX = 0.0 ! ! D39 D(10,9,19,18) -0.4495 -DE/DX = -0.0001 ! ! D40 D(11,9,19,1) -0.4238 -DE/DX = 0.0 ! ! D41 D(11,9,19,18) -179.415 -DE/DX = 0.0 ! ! D42 D(13,12,18,2) -0.4693 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 179.5118 -DE/DX = 0.0 ! ! D44 D(14,12,18,2) -179.7434 -DE/DX = 0.0 ! ! D45 D(14,12,18,19) 0.2377 -DE/DX = 0.0 ! ! D46 D(1,15,16,2) 3.5245 -DE/DX = 0.0001 ! ! D47 D(17,15,16,2) -108.0554 -DE/DX = 0.0001 ! ! D48 D(2,18,19,1) -0.4027 -DE/DX = 0.0 ! ! D49 D(2,18,19,9) 178.7291 -DE/DX = -0.0001 ! ! D50 D(12,18,19,1) 179.6136 -DE/DX = 0.0 ! ! D51 D(12,18,19,9) -1.2546 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186054 0.116719 0.632121 2 6 0 -0.900780 1.272502 -1.749144 3 6 0 -1.539047 1.567707 0.565477 4 1 0 -1.897519 2.053509 1.464956 5 6 0 -1.376489 2.170850 -0.623704 6 1 0 -1.578416 3.209905 -0.837062 7 1 0 -0.815612 1.765204 -2.737729 8 1 0 -1.318831 -0.337652 1.629373 9 6 0 1.184552 -0.800106 0.589240 10 1 0 2.143473 -0.940904 0.110523 11 1 0 1.117523 -1.299454 1.545252 12 6 0 1.513199 0.457043 -1.933662 13 1 0 1.692032 0.899954 -2.904247 14 1 0 2.372872 -0.078187 -1.550952 15 16 0 -2.333492 -0.698531 -0.618801 16 8 0 -1.939312 0.286945 -1.950980 17 8 0 -1.857237 -2.060426 -0.811558 18 6 0 0.349463 0.552226 -1.288066 19 6 0 0.179038 -0.101999 0.053871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662263 0.000000 3 C 1.494795 2.419091 0.000000 4 H 2.225074 3.454548 1.083314 0.000000 5 C 2.415123 1.516556 1.343264 2.155863 0.000000 6 H 3.446774 2.246022 2.159972 2.595836 1.079783 7 H 3.769698 1.107839 3.387260 4.349277 2.224462 8 H 1.103899 3.765866 2.193346 2.465678 3.372279 9 C 2.542082 3.756642 3.609029 4.290590 4.105696 10 H 3.532192 4.198214 4.478957 5.208705 4.755232 11 H 2.854088 4.641288 4.029632 4.509910 4.792439 12 C 3.739657 2.554666 4.098228 5.072702 3.606025 13 H 4.626310 2.862819 4.787980 5.771093 4.028880 14 H 4.179684 3.546892 4.742505 5.645890 4.469415 15 S 1.883097 2.686133 2.677591 3.479345 3.024768 16 O 2.696069 1.445893 2.851862 3.845922 2.372241 17 O 2.697157 3.591975 3.893690 4.701978 4.262640 18 C 2.496918 1.514761 2.834307 3.857709 2.457689 19 C 1.498562 2.511200 2.449791 3.308998 2.836303 6 7 8 9 10 6 H 0.000000 7 H 2.506306 0.000000 8 H 4.328493 4.873070 0.000000 9 C 5.074300 4.652976 2.750031 0.000000 10 H 5.655050 4.918510 3.828625 1.080982 0.000000 11 H 5.768693 5.610086 2.620679 1.080648 1.799883 12 C 4.282390 2.789474 4.620298 2.837863 2.555424 13 H 4.506103 2.657944 5.581280 3.918187 3.561095 14 H 5.189785 3.869491 4.879597 2.552194 1.886108 15 S 3.986684 3.586614 2.492801 3.721064 4.542452 16 O 3.148771 2.016662 3.687010 4.170482 4.735666 17 O 5.277763 4.408011 3.035782 3.578145 4.255495 18 C 3.314119 2.220414 3.476571 2.459767 2.721021 19 C 3.853715 3.502686 2.186630 1.336050 2.136813 11 12 13 14 15 11 H 0.000000 12 C 3.917229 0.000000 13 H 4.996549 1.081752 0.000000 14 H 3.557228 1.082578 1.803250 0.000000 15 S 4.117492 4.226256 4.897271 4.837726 0.000000 16 O 4.907600 3.456742 3.804097 4.346064 1.703303 17 O 3.870765 4.353918 5.073510 4.729671 1.455587 18 C 3.470782 1.334216 2.129659 2.135582 3.034890 19 C 2.130462 2.458211 3.470378 2.718259 2.668548 16 17 18 19 16 O 0.000000 17 O 2.610588 0.000000 18 C 2.397565 3.452902 0.000000 19 C 2.942467 2.954796 1.502615 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 -0.432875 -0.372370 1.197848 2 6 0 0.352992 1.415700 -0.611257 3 6 0 -0.418241 1.051531 1.652496 4 1 0 -0.735339 1.273537 2.664292 5 6 0 -0.000137 1.962683 0.758433 6 1 0 0.075613 3.026120 0.929595 7 1 0 0.650221 2.178272 -1.357882 8 1 0 -0.767706 -1.090978 1.966017 9 6 0 1.640120 -1.800190 0.842602 10 1 0 2.579014 -2.011436 0.350286 11 1 0 1.361988 -2.562263 1.556527 12 6 0 2.506077 0.116817 -1.062305 13 1 0 2.880026 0.803957 -1.809424 14 1 0 3.170192 -0.720929 -0.891689 15 16 0 -1.615021 -0.379952 -0.267938 16 8 0 -0.867313 0.865293 -1.157623 17 8 0 -1.463875 -1.666213 -0.932332 18 6 0 1.342132 0.282649 -0.431539 19 6 0 0.889237 -0.725104 0.586877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3737108 1.1213934 0.9637222 ********************************************************************** 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 -- -1.17297 -1.11301 -1.04189 -1.01397 -0.97756 Alpha occ. eigenvalues -- -0.90056 -0.87166 -0.79782 -0.77711 -0.71181 Alpha occ. eigenvalues -- -0.64832 -0.63717 -0.61209 -0.59808 -0.56052 Alpha occ. eigenvalues -- -0.54913 -0.52875 -0.51487 -0.50429 -0.49366 Alpha occ. eigenvalues -- -0.47281 -0.46829 -0.44982 -0.43091 -0.40864 Alpha occ. eigenvalues -- -0.39840 -0.38869 -0.35961 -0.32199 Alpha virt. eigenvalues -- -0.00929 -0.00113 0.01800 0.03403 0.04046 Alpha virt. eigenvalues -- 0.06224 0.11506 0.11574 0.12767 0.13428 Alpha virt. eigenvalues -- 0.13562 0.14816 0.18227 0.18881 0.20087 Alpha virt. eigenvalues -- 0.20276 0.20352 0.20528 0.20661 0.20894 Alpha virt. eigenvalues -- 0.21084 0.21218 0.22064 0.22516 0.22718 Alpha virt. eigenvalues -- 0.23135 0.23868 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17297 -1.11301 -1.04189 -1.01397 -0.97756 1 1 C 1S 0.27847 -0.14456 -0.16458 0.28611 0.24459 2 1PX 0.00134 -0.06949 -0.09199 -0.02074 0.04594 3 1PY 0.03540 -0.08852 0.03997 0.11135 -0.07288 4 1PZ -0.09493 -0.00676 0.00406 0.04966 -0.01696 5 2 C 1S 0.22019 -0.33368 0.13288 -0.13194 -0.30698 6 1PX -0.05710 0.04351 -0.18380 0.00708 -0.12664 7 1PY -0.07856 0.05211 -0.00347 0.09215 -0.05149 8 1PZ 0.04127 -0.04986 -0.06154 0.14159 -0.06439 9 3 C 1S 0.19060 -0.24269 -0.04337 0.43936 -0.06472 10 1PX 0.01613 -0.03735 -0.01947 0.01743 -0.03665 11 1PY -0.03662 -0.00844 0.04866 0.00259 -0.13786 12 1PZ -0.08458 0.09079 -0.01090 -0.06283 0.04806 13 4 H 1S 0.04927 -0.06962 -0.01835 0.17141 -0.01657 14 5 C 1S 0.17338 -0.27849 0.04159 0.28888 -0.28830 15 1PX -0.01138 0.00519 -0.02195 -0.05299 -0.03445 16 1PY -0.08896 0.10051 0.00755 -0.08614 0.00980 17 1PZ -0.02123 0.03190 -0.04926 0.13197 0.04568 18 6 H 1S 0.04156 -0.08246 0.01797 0.10028 -0.12589 19 7 H 1S 0.05641 -0.11078 0.05021 -0.07412 -0.15030 20 8 H 1S 0.08656 -0.03269 -0.07602 0.11292 0.12138 21 9 C 1S 0.06362 -0.07031 -0.32689 -0.13643 0.31075 22 1PX -0.03245 0.01773 0.05577 -0.01423 -0.07920 23 1PY 0.03796 -0.04238 -0.10982 -0.03668 0.06173 24 1PZ -0.01035 0.01178 0.03741 0.04170 0.00588 25 10 H 1S 0.01884 -0.02794 -0.13546 -0.08283 0.09904 26 11 H 1S 0.02096 -0.01925 -0.11168 -0.03506 0.13476 27 12 C 1S 0.04837 -0.10482 -0.26036 -0.32533 -0.23982 28 1PX -0.03663 0.05673 0.07075 0.08896 0.07097 29 1PY 0.00231 -0.01121 0.02206 -0.00192 -0.05802 30 1PZ 0.01894 -0.03087 -0.06860 -0.04659 -0.01341 31 13 H 1S 0.01397 -0.03578 -0.08020 -0.12151 -0.11300 32 14 H 1S 0.01612 -0.03476 -0.12199 -0.13268 -0.06203 33 15 S 1S 0.52531 0.27036 0.06789 0.02120 0.09438 34 1PX 0.17035 -0.02192 0.03475 -0.00310 0.07954 35 1PY -0.11175 -0.26137 0.12961 -0.03066 0.15453 36 1PZ -0.07232 -0.12766 -0.07547 0.11739 0.04031 37 1D 0 -0.01017 -0.00974 -0.00403 0.00889 0.00854 38 1D+1 0.00278 -0.00677 -0.01180 0.01604 0.00289 39 1D-1 0.03038 0.04143 -0.01549 0.00781 -0.03577 40 1D+2 -0.03853 -0.04680 -0.00490 0.00642 0.01562 41 1D-2 0.00685 -0.01374 0.01617 -0.00513 0.01224 42 16 O 1S 0.29753 -0.21750 0.55969 -0.37890 0.31724 43 1PX 0.04479 -0.12304 0.06474 -0.07720 -0.08949 44 1PY -0.08069 -0.07338 -0.00003 0.00448 -0.08758 45 1PZ 0.12107 -0.07813 0.09694 -0.01904 0.03351 46 17 O 1S 0.40184 0.50103 -0.06611 -0.02728 -0.25796 47 1PX 0.00402 -0.02811 0.00369 -0.00087 0.02527 48 1PY 0.21129 0.19342 0.00168 -0.01214 -0.03415 49 1PZ 0.10944 0.10117 -0.02432 0.01703 -0.02053 50 18 C 1S 0.17589 -0.24822 -0.28570 -0.30518 -0.24129 51 1PX -0.07352 0.05546 -0.09917 -0.09570 -0.05246 52 1PY 0.00277 -0.03268 0.11077 0.02968 -0.14055 53 1PZ 0.03193 -0.02303 -0.04368 0.08089 0.09927 54 19 C 1S 0.20647 -0.18193 -0.40222 -0.07532 0.28902 55 1PX -0.06699 0.00129 -0.07395 -0.14026 -0.02330 56 1PY 0.04871 -0.06373 0.04316 0.03559 -0.13742 57 1PZ -0.01540 0.01615 0.00887 0.09710 0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90056 -0.87166 -0.79782 -0.77711 -0.71181 1 1 C 1S -0.22615 -0.26081 -0.23641 0.15026 0.14422 2 1PX 0.10418 -0.03876 -0.01910 -0.20790 0.17102 3 1PY -0.07157 0.10272 -0.02143 -0.10483 -0.20430 4 1PZ -0.00681 0.06798 -0.23668 0.01442 -0.07469 5 2 C 1S 0.26692 -0.27783 -0.04745 0.19695 -0.12342 6 1PX -0.06660 -0.09918 0.10294 -0.01271 -0.16523 7 1PY 0.10241 0.05244 0.00282 0.20140 0.17451 8 1PZ 0.02649 0.04950 0.22582 -0.03158 0.10529 9 3 C 1S -0.11910 0.30554 -0.21386 -0.12510 -0.24272 10 1PX 0.05428 0.00834 0.05280 -0.06091 0.09506 11 1PY 0.13663 0.22678 0.16732 -0.06010 0.05659 12 1PZ -0.04284 0.01253 -0.14698 -0.03089 -0.15732 13 4 H 1S -0.06830 0.17033 -0.16922 -0.06988 -0.21598 14 5 C 1S 0.22553 0.27408 0.20881 0.06883 0.26112 15 1PX 0.03857 -0.09481 0.03971 0.02260 0.03064 16 1PY 0.04821 0.01116 0.05346 0.08979 0.18575 17 1PZ -0.10692 0.22308 -0.04503 -0.16688 -0.07156 18 6 H 1S 0.12115 0.14788 0.12288 0.07041 0.23051 19 7 H 1S 0.13262 -0.13130 -0.08910 0.18216 -0.05127 20 8 H 1S -0.09196 -0.11848 -0.19166 0.15152 0.08191 21 9 C 1S 0.38172 0.24023 -0.01285 0.23197 -0.22946 22 1PX -0.03860 0.06652 0.01056 0.04760 -0.15758 23 1PY 0.02929 -0.02236 0.03240 -0.15792 0.15904 24 1PZ 0.00798 -0.01912 -0.04389 0.06620 -0.01198 25 10 H 1S 0.14419 0.15895 0.00021 0.14367 -0.19357 26 11 H 1S 0.17284 0.10282 -0.03796 0.19094 -0.15945 27 12 C 1S -0.37107 0.24390 -0.13506 0.20024 0.19806 28 1PX 0.03568 0.06085 -0.04998 0.13441 0.17745 29 1PY -0.01946 -0.05088 -0.01604 0.03463 -0.05496 30 1PZ -0.00595 0.00188 0.05473 -0.11062 -0.06229 31 13 H 1S -0.16794 0.10512 -0.10075 0.17766 0.13916 32 14 H 1S -0.14156 0.16335 -0.06905 0.12770 0.16341 33 15 S 1S -0.20820 -0.00154 0.38168 0.27512 -0.14188 34 1PX -0.06653 -0.04865 0.05472 0.01764 0.02373 35 1PY -0.12481 0.06398 0.15647 0.00654 -0.02919 36 1PZ -0.07158 -0.14039 -0.03956 0.15788 0.01532 37 1D 0 -0.01436 -0.00514 -0.00121 0.01071 -0.00366 38 1D+1 -0.00674 -0.01999 -0.00991 0.01726 0.00916 39 1D-1 0.02638 -0.00676 -0.03325 -0.00402 -0.00709 40 1D+2 -0.01233 -0.02121 0.00564 0.00785 0.00114 41 1D-2 -0.01158 0.00923 0.01553 -0.00346 -0.00864 42 16 O 1S -0.02942 0.24432 -0.18822 -0.15111 0.11228 43 1PX 0.14375 -0.15931 -0.22855 0.02623 -0.06293 44 1PY 0.15050 -0.06605 -0.24697 0.05442 0.09931 45 1PZ -0.01771 -0.01147 0.13102 0.06726 -0.02423 46 17 O 1S 0.24683 0.06788 -0.36504 -0.23699 0.10265 47 1PX -0.01525 -0.01795 0.01302 -0.00253 0.02059 48 1PY -0.01078 0.01906 0.12009 0.06371 -0.07239 49 1PZ -0.00545 -0.03348 0.02522 0.08367 -0.01373 50 18 C 1S -0.15298 -0.11599 0.10187 -0.24619 -0.18741 51 1PX -0.17124 0.21190 -0.06843 0.10611 0.09932 52 1PY 0.03515 -0.10409 -0.03581 0.15011 -0.14146 53 1PZ 0.09951 -0.04621 0.10369 -0.17285 0.06962 54 19 C 1S 0.16453 -0.10409 0.06279 -0.24439 0.21382 55 1PX 0.11673 0.19013 0.06166 -0.04273 -0.16263 56 1PY -0.16703 -0.13448 0.04824 -0.21336 0.00874 57 1PZ 0.04957 0.00044 -0.12469 0.13561 0.08826 11 12 13 14 15 O O O O O Eigenvalues -- -0.64832 -0.63717 -0.61209 -0.59808 -0.56052 1 1 C 1S 0.03629 -0.08405 -0.18139 -0.03482 -0.03648 2 1PX 0.00096 -0.17913 0.26629 0.04436 -0.05794 3 1PY -0.24345 -0.03340 0.01490 0.21779 0.09328 4 1PZ 0.15858 -0.10292 -0.15997 0.19412 0.02199 5 2 C 1S 0.00569 0.00045 0.08917 0.16257 -0.04171 6 1PX 0.23362 -0.25032 0.06727 0.07018 -0.11021 7 1PY 0.11263 0.05691 -0.07055 0.34406 0.12704 8 1PZ -0.16429 -0.22307 -0.14971 0.07645 0.03286 9 3 C 1S 0.01055 0.06244 0.12051 0.08062 0.03324 10 1PX -0.03631 -0.13034 0.05875 -0.05164 0.02730 11 1PY 0.11075 0.12395 0.15880 -0.26913 -0.01383 12 1PZ 0.29530 0.12357 0.08828 0.15389 -0.29352 13 4 H 1S 0.20597 0.14786 0.12567 0.11669 -0.18562 14 5 C 1S 0.07183 -0.03276 -0.11740 -0.08898 0.00845 15 1PX 0.06906 -0.12868 -0.02991 0.11344 -0.10821 16 1PY 0.34562 0.09896 -0.16010 -0.03771 -0.29791 17 1PZ 0.11808 0.06987 0.14648 -0.28486 -0.03835 18 6 H 1S 0.26816 0.04640 -0.15253 -0.09255 -0.20968 19 7 H 1S 0.16870 0.07667 0.09632 0.22148 0.00191 20 8 H 1S 0.18838 -0.03941 -0.22142 -0.03662 -0.03810 21 9 C 1S -0.04416 -0.09063 -0.02610 -0.05342 0.00561 22 1PX -0.16592 0.00732 -0.25306 0.03997 -0.25383 23 1PY 0.08435 0.18744 0.12661 0.24664 0.17182 24 1PZ 0.05141 -0.18472 0.07353 -0.11127 0.09443 25 10 H 1S -0.15258 -0.00642 -0.19334 0.00529 -0.22113 26 11 H 1S -0.01009 -0.20660 -0.00535 -0.19748 0.00230 27 12 C 1S -0.08640 -0.02591 0.09134 -0.00311 0.00220 28 1PX -0.24118 -0.00069 0.22882 0.17362 -0.30738 29 1PY 0.14536 -0.18815 0.13348 -0.11161 0.20232 30 1PZ 0.05702 0.07955 -0.27167 0.05288 0.09890 31 13 H 1S -0.06253 -0.12041 0.27859 -0.02678 -0.03584 32 14 H 1S -0.21253 0.08594 0.03035 0.13375 -0.24683 33 15 S 1S 0.05905 0.16852 0.07325 0.07338 0.07454 34 1PX -0.05863 -0.02946 0.00706 -0.13708 -0.15396 35 1PY -0.01987 -0.17971 -0.03851 0.12496 -0.01636 36 1PZ -0.09712 0.22787 -0.13187 -0.19035 0.07445 37 1D 0 0.01095 -0.00809 -0.01399 0.00426 -0.00905 38 1D+1 -0.01216 0.02535 -0.01589 -0.01453 0.01868 39 1D-1 -0.01678 0.03696 0.01682 0.00414 0.01753 40 1D+2 -0.00638 0.00417 0.00274 -0.02336 -0.02449 41 1D-2 -0.00992 -0.02189 -0.00363 0.01629 0.00587 42 16 O 1S 0.13147 -0.07295 -0.09565 -0.00012 0.03848 43 1PX -0.15094 0.30711 0.12409 -0.29275 -0.10558 44 1PY -0.08807 0.28397 -0.08743 -0.00761 0.23302 45 1PZ -0.20859 0.00240 -0.01365 0.02371 0.02969 46 17 O 1S -0.11375 -0.20055 -0.16245 -0.00334 -0.01564 47 1PX -0.02909 -0.02953 -0.00159 -0.09888 -0.13553 48 1PY 0.08920 0.10563 0.17582 0.08681 0.00899 49 1PZ 0.01267 0.21189 0.02323 -0.11845 0.07248 50 18 C 1S 0.13609 -0.03549 -0.16459 -0.11357 0.01273 51 1PX 0.08871 0.02899 -0.16329 0.03743 0.31880 52 1PY 0.08688 -0.26974 0.12731 -0.04273 0.01716 53 1PZ -0.10809 0.04800 -0.04547 0.18085 -0.12965 54 19 C 1S 0.06112 0.09267 0.18165 0.09212 0.00571 55 1PX -0.00429 0.14051 -0.10253 0.20112 0.13811 56 1PY -0.10229 -0.03032 -0.12518 0.02740 -0.20299 57 1PZ 0.07246 -0.18377 0.13963 0.03065 0.13536 16 17 18 19 20 O O O O O Eigenvalues -- -0.54913 -0.52875 -0.51487 -0.50429 -0.49366 1 1 C 1S -0.06140 -0.04908 -0.05449 -0.00717 0.07150 2 1PX -0.22392 -0.02120 0.23168 -0.02967 0.06992 3 1PY -0.08854 -0.23903 0.11836 0.22815 0.29280 4 1PZ 0.00454 0.37410 -0.11479 -0.07517 0.15052 5 2 C 1S 0.05490 0.02377 -0.01151 -0.09607 -0.05975 6 1PX -0.08361 -0.14505 -0.22294 -0.04247 -0.14791 7 1PY -0.09239 -0.28540 0.08729 -0.07356 -0.08935 8 1PZ 0.12400 0.30781 0.06757 0.10471 -0.12304 9 3 C 1S -0.00323 -0.05001 0.01900 -0.01596 -0.00285 10 1PX -0.20925 0.05125 -0.08991 -0.08861 0.01364 11 1PY 0.05746 0.04802 -0.09831 -0.19585 -0.29746 12 1PZ 0.17596 0.11805 0.24484 0.09995 -0.15201 13 4 H 1S 0.17231 0.05348 0.19109 0.05238 -0.16623 14 5 C 1S -0.02158 0.06144 -0.04301 -0.00080 0.04620 15 1PX -0.07453 0.07635 0.00473 0.05354 -0.02656 16 1PY 0.06093 -0.09917 0.15691 0.24635 0.23635 17 1PZ -0.13194 -0.11665 -0.18628 -0.09541 0.01182 18 6 H 1S 0.01126 -0.04873 0.06933 0.17550 0.20891 19 7 H 1S -0.09330 -0.32064 -0.04338 -0.14467 -0.04638 20 8 H 1S 0.05788 0.27817 -0.18555 -0.14267 -0.04956 21 9 C 1S -0.00197 -0.02212 -0.01856 0.05139 0.02539 22 1PX -0.19943 -0.03990 -0.16578 0.09945 0.05478 23 1PY 0.19023 0.05657 -0.28661 0.01096 0.13265 24 1PZ -0.07488 0.06782 0.33419 -0.02126 -0.07585 25 10 H 1S -0.13292 -0.06167 -0.17218 0.06397 0.04335 26 11 H 1S -0.09396 0.00363 0.32273 -0.00704 -0.10582 27 12 C 1S 0.01106 0.02321 0.05603 -0.01541 0.00042 28 1PX -0.02913 0.09001 -0.11568 0.04298 -0.15429 29 1PY 0.07825 -0.03219 -0.10064 0.40806 0.07608 30 1PZ -0.08945 0.00912 0.15436 -0.27285 -0.05997 31 13 H 1S 0.07418 0.01037 -0.12440 0.33353 0.02501 32 14 H 1S -0.06667 0.06649 0.02478 -0.24420 -0.11485 33 15 S 1S -0.01813 -0.01309 0.01851 0.05453 -0.06981 34 1PX 0.18002 -0.20741 0.00192 -0.15987 0.11887 35 1PY 0.23030 -0.13644 0.03161 -0.05630 -0.00718 36 1PZ 0.09114 -0.14616 -0.06044 0.17998 -0.24212 37 1D 0 0.00059 -0.02321 -0.02498 -0.02227 0.02910 38 1D+1 -0.01583 -0.01843 -0.00122 0.03198 -0.02756 39 1D-1 -0.05728 0.03077 0.02302 0.00278 0.07369 40 1D+2 0.02251 -0.04671 -0.01111 -0.02211 0.01932 41 1D-2 0.01916 0.02777 0.00679 0.02117 -0.00165 42 16 O 1S -0.15589 -0.01198 -0.08942 0.08588 -0.13617 43 1PX 0.02992 0.14986 0.02744 -0.06943 0.34841 44 1PY -0.15153 0.01317 0.13623 0.20728 -0.19057 45 1PZ 0.41132 0.14602 0.26403 -0.01930 0.06165 46 17 O 1S 0.24435 -0.16301 -0.01951 0.01167 -0.08375 47 1PX 0.19391 -0.25281 -0.00911 -0.21284 0.10034 48 1PY -0.31081 0.24848 0.07929 -0.11268 0.32474 49 1PZ -0.15877 0.08804 -0.02896 0.18644 -0.23377 50 18 C 1S -0.01844 0.05820 0.03761 0.04504 -0.05608 51 1PX -0.02904 -0.08338 0.15420 -0.10626 0.07592 52 1PY 0.01717 0.07853 -0.14001 0.03089 -0.06305 53 1PZ -0.08935 0.07392 0.00900 0.12703 -0.16425 54 19 C 1S 0.01965 -0.04526 0.01477 0.07140 -0.02298 55 1PX 0.12747 0.11942 -0.18618 0.08089 0.08447 56 1PY -0.24600 -0.00632 0.14695 0.13303 -0.06430 57 1PZ -0.05069 0.06394 0.05436 -0.06427 0.07396 21 22 23 24 25 O O O O O Eigenvalues -- -0.47281 -0.46829 -0.44982 -0.43091 -0.40864 1 1 C 1S -0.02139 0.05704 0.00592 -0.03549 -0.06790 2 1PX 0.08667 0.20654 0.25643 -0.07193 0.09166 3 1PY -0.11956 -0.25616 0.04491 -0.06997 0.02940 4 1PZ -0.03150 -0.02792 -0.10248 0.11997 0.30734 5 2 C 1S -0.01584 0.00429 0.01541 -0.02504 0.00124 6 1PX -0.08900 -0.13483 0.02728 -0.03621 -0.03332 7 1PY 0.14469 0.08817 -0.11329 0.03495 0.13614 8 1PZ 0.21804 -0.11691 0.00540 -0.19992 -0.14270 9 3 C 1S 0.01700 -0.02032 -0.00530 -0.03683 0.02281 10 1PX 0.03496 0.01208 0.18597 0.06634 0.25391 11 1PY 0.05043 0.21138 -0.04210 0.10735 -0.07198 12 1PZ 0.15765 0.02789 0.12763 -0.05558 -0.03709 13 4 H 1S 0.13335 0.04181 0.04409 -0.07079 -0.09973 14 5 C 1S 0.01310 -0.03466 -0.02432 -0.04845 -0.00017 15 1PX 0.09273 -0.14167 0.18359 -0.05420 0.12050 16 1PY -0.15885 -0.06947 0.06781 0.02679 -0.03605 17 1PZ -0.18445 0.07772 0.07342 0.21129 0.12279 18 6 H 1S -0.13641 -0.07519 0.06026 0.01611 -0.00460 19 7 H 1S -0.06688 0.09069 -0.06121 0.11763 0.16887 20 8 H 1S 0.00661 0.09353 -0.14334 0.10580 0.10446 21 9 C 1S 0.00380 -0.01562 0.00856 -0.01113 -0.01797 22 1PX 0.16351 0.29102 0.19814 0.14922 -0.03941 23 1PY -0.00621 -0.06929 0.21305 0.10874 -0.09909 24 1PZ -0.14539 -0.19359 -0.06399 0.33477 0.00860 25 10 H 1S 0.14446 0.24892 0.14465 -0.05169 -0.03677 26 11 H 1S -0.09923 -0.12454 -0.19556 0.08503 0.06730 27 12 C 1S 0.00266 -0.01196 0.01239 -0.01456 -0.00943 28 1PX -0.10100 -0.14602 -0.04103 0.20470 -0.11970 29 1PY 0.21954 0.14587 -0.03903 0.23095 -0.08154 30 1PZ -0.00070 -0.09493 0.24009 0.16663 -0.24664 31 13 H 1S 0.08031 0.07881 -0.16443 0.08181 0.06810 32 14 H 1S -0.16132 -0.14835 0.06377 -0.04061 -0.05714 33 15 S 1S -0.16560 0.06687 0.05305 0.07710 -0.04045 34 1PX 0.30853 -0.16203 -0.01782 0.07232 0.00736 35 1PY -0.16232 0.15005 -0.00578 0.07448 0.00869 36 1PZ -0.05571 -0.13228 0.11878 0.02895 -0.06977 37 1D 0 -0.02473 0.00826 -0.06875 -0.00075 -0.11542 38 1D+1 -0.03672 0.02075 -0.00849 -0.02728 -0.06543 39 1D-1 0.01743 0.01397 -0.06275 -0.00607 -0.08861 40 1D+2 -0.03137 0.00930 -0.02745 0.01030 -0.09695 41 1D-2 -0.09494 0.04457 0.04483 -0.02897 0.03038 42 16 O 1S 0.05086 -0.11229 -0.00305 -0.06389 -0.04784 43 1PX -0.07962 -0.07446 0.10736 0.08608 -0.06283 44 1PY 0.09793 0.14404 -0.10908 0.03992 -0.16653 45 1PZ -0.03789 0.31475 0.19225 0.18283 0.30724 46 17 O 1S -0.11256 0.04194 0.02610 0.02690 -0.01213 47 1PX 0.51835 -0.26844 -0.11191 0.23219 0.04505 48 1PY 0.23128 0.04253 -0.24762 -0.01214 -0.17006 49 1PZ 0.20356 -0.31125 0.30526 -0.05720 0.48415 50 18 C 1S -0.03472 -0.02066 -0.07952 0.02717 -0.00885 51 1PX 0.16012 0.04990 0.20291 0.13753 -0.11237 52 1PY 0.00217 -0.09425 0.28323 0.07607 -0.31661 53 1PZ 0.02731 -0.07973 -0.09847 0.40677 -0.10475 54 19 C 1S -0.00728 0.05546 -0.03359 0.01765 0.00744 55 1PX -0.06570 -0.20981 -0.06195 0.29237 0.05015 56 1PY 0.00953 0.10773 -0.06310 0.32734 0.06040 57 1PZ -0.01089 -0.00555 0.37108 0.18542 -0.16109 26 27 28 29 30 O O O O V Eigenvalues -- -0.39840 -0.38869 -0.35961 -0.32199 -0.00929 1 1 C 1S 0.00083 -0.00217 -0.03233 0.10709 -0.01778 2 1PX 0.02970 -0.12632 0.05789 -0.27283 0.04509 3 1PY 0.08122 0.00900 -0.05302 -0.01379 -0.00393 4 1PZ 0.07179 -0.06386 -0.00589 -0.27909 0.05999 5 2 C 1S 0.00187 -0.02105 0.01577 -0.01613 0.05480 6 1PX 0.12413 -0.07687 -0.04179 0.09735 -0.19762 7 1PY -0.20844 0.02305 -0.01362 0.07395 -0.08940 8 1PZ -0.07238 0.03047 0.07997 0.01300 -0.07782 9 3 C 1S -0.00178 -0.00366 -0.02784 -0.00947 0.00374 10 1PX 0.05914 0.52439 -0.03321 0.04255 0.31885 11 1PY -0.06249 -0.05527 0.06063 0.05073 -0.06422 12 1PZ -0.04951 0.20259 0.04748 0.03858 0.11140 13 4 H 1S -0.07666 0.02372 0.04968 0.03155 -0.00075 14 5 C 1S -0.05586 0.01607 0.04305 -0.02313 0.01960 15 1PX -0.00317 0.57869 -0.02048 0.14624 -0.26836 16 1PY 0.12820 -0.09520 -0.04960 -0.01643 0.02543 17 1PZ 0.20150 0.14277 -0.12679 0.07270 -0.11244 18 6 H 1S 0.10749 -0.01783 -0.03995 -0.01270 0.01173 19 7 H 1S -0.05666 -0.03805 -0.06345 0.06158 -0.05351 20 8 H 1S -0.01272 -0.01055 -0.00868 -0.02749 0.02894 21 9 C 1S 0.01532 0.00825 -0.00383 0.01654 0.01221 22 1PX -0.04347 -0.09093 0.26268 0.10203 0.07115 23 1PY 0.05537 -0.04820 0.24706 0.16057 0.10031 24 1PZ -0.04089 -0.05058 0.35288 0.21031 0.11965 25 10 H 1S -0.00171 -0.04274 0.01591 -0.02878 -0.01680 26 11 H 1S -0.03953 0.02679 -0.01187 0.01014 0.00075 27 12 C 1S -0.01903 0.00810 0.00567 -0.00675 0.00099 28 1PX 0.03333 -0.03145 -0.24069 -0.06522 0.14709 29 1PY -0.16057 0.02559 -0.24765 -0.08997 0.15897 30 1PZ -0.05023 -0.02686 -0.34230 -0.12002 0.21793 31 13 H 1S -0.06506 0.02673 -0.00135 0.00016 -0.00391 32 14 H 1S 0.11429 -0.04123 -0.00208 0.00244 0.00763 33 15 S 1S -0.00204 0.17342 0.16949 -0.34838 0.12138 34 1PX -0.03054 -0.04054 -0.10411 0.41599 0.42028 35 1PY 0.04950 0.05803 0.04528 -0.14321 0.05694 36 1PZ 0.00170 0.12401 0.08008 0.02398 -0.29109 37 1D 0 -0.02466 0.06969 0.02662 0.03300 0.00912 38 1D+1 -0.00193 0.02519 -0.01588 0.09839 0.08867 39 1D-1 0.05541 0.02462 -0.01695 0.06176 -0.05964 40 1D+2 -0.05069 0.09489 0.06653 -0.09990 0.03010 41 1D-2 -0.07764 -0.02443 -0.06125 0.12242 0.00969 42 16 O 1S 0.00379 -0.00330 -0.00265 0.05057 -0.14630 43 1PX -0.37129 0.13216 0.00238 -0.13905 -0.13701 44 1PY 0.56140 0.13764 0.03542 -0.02215 0.19963 45 1PZ 0.28251 -0.05955 -0.24467 0.21713 -0.25390 46 17 O 1S -0.00191 0.03659 0.02145 -0.02066 -0.05051 47 1PX 0.28375 0.04339 0.18193 -0.39766 -0.17709 48 1PY 0.19001 -0.03050 -0.10120 0.23201 -0.23950 49 1PZ -0.02055 -0.34475 -0.08599 -0.01531 0.04222 50 18 C 1S 0.08510 -0.03630 0.00184 -0.01030 0.03920 51 1PX -0.20196 0.04852 -0.16276 -0.03659 -0.14066 52 1PY 0.17688 -0.09624 -0.18007 -0.04897 -0.06218 53 1PZ -0.13754 0.01244 -0.27497 -0.06087 -0.16319 54 19 C 1S -0.03260 -0.03684 0.00758 -0.03081 -0.06644 55 1PX -0.00833 0.04418 0.14481 0.13709 0.01786 56 1PY -0.09941 -0.06365 0.19709 0.05646 -0.08510 57 1PZ 0.04614 -0.12555 0.30295 0.07338 -0.11248 31 32 33 34 35 V V V V V Eigenvalues -- -0.00113 0.01800 0.03403 0.04046 0.06224 1 1 C 1S -0.08575 -0.03645 0.17398 -0.07745 0.08639 2 1PX 0.16450 0.06262 -0.26236 0.12863 -0.12565 3 1PY 0.02843 0.00801 -0.00521 0.03035 0.02140 4 1PZ 0.18633 0.04725 -0.30758 0.16926 -0.13384 5 2 C 1S -0.02651 -0.04268 0.05336 -0.00480 0.03604 6 1PX 0.05203 0.10938 -0.13028 0.00111 -0.08991 7 1PY 0.04925 0.05980 -0.05546 -0.03647 -0.07303 8 1PZ 0.04145 0.03906 -0.04468 -0.03806 -0.06469 9 3 C 1S -0.02948 0.01544 -0.03618 -0.06149 -0.03138 10 1PX 0.19882 0.35408 0.39851 -0.07620 -0.03830 11 1PY 0.02139 -0.06134 -0.01172 0.10773 0.06011 12 1PZ 0.08261 0.11208 0.15023 -0.00060 -0.00757 13 4 H 1S -0.01600 -0.00771 0.04109 0.01285 0.03263 14 5 C 1S -0.02127 0.01362 -0.01600 0.03557 0.02701 15 1PX -0.29285 -0.36639 -0.31019 0.11497 0.08175 16 1PY 0.04648 0.03692 0.04798 -0.02833 -0.02109 17 1PZ -0.05653 -0.14013 -0.09055 -0.03660 -0.03267 18 6 H 1S -0.00881 -0.01064 0.00918 -0.02020 -0.00508 19 7 H 1S -0.00696 0.05475 -0.00171 -0.01577 0.02213 20 8 H 1S -0.00811 -0.04090 0.01355 0.01742 -0.01332 21 9 C 1S -0.00537 0.00134 0.02148 -0.01312 0.00211 22 1PX -0.21284 0.08786 -0.07164 -0.04852 -0.21214 23 1PY -0.22359 0.09100 -0.03079 -0.07542 -0.21046 24 1PZ -0.31524 0.13178 -0.08401 -0.08482 -0.30924 25 10 H 1S -0.00436 -0.00629 -0.00865 0.00926 0.00420 26 11 H 1S 0.00455 0.00235 0.00450 -0.00331 0.00286 27 12 C 1S -0.01244 -0.00901 0.00277 0.00517 0.00866 28 1PX -0.16193 0.13156 -0.08539 0.09457 0.14041 29 1PY -0.20003 0.13074 -0.09040 0.11167 0.16713 30 1PZ -0.27853 0.17939 -0.12381 0.15524 0.23377 31 13 H 1S -0.00037 -0.00420 -0.00129 0.00134 -0.00113 32 14 H 1S 0.01127 0.00743 0.00363 -0.00738 -0.00494 33 15 S 1S 0.10815 -0.06564 -0.16351 -0.03508 -0.03898 34 1PX 0.34158 -0.18708 -0.30303 0.17772 -0.12173 35 1PY -0.13519 -0.24888 0.34247 0.53864 -0.22704 36 1PZ 0.22314 0.45850 -0.15485 0.37880 -0.10812 37 1D 0 0.03589 0.02645 -0.01501 -0.04420 0.04982 38 1D+1 -0.01840 -0.11308 0.06328 -0.05381 0.03083 39 1D-1 -0.01192 -0.01422 0.09636 0.26268 -0.11748 40 1D+2 0.01139 -0.00964 -0.08186 -0.23014 0.05874 41 1D-2 0.05659 0.04427 -0.08304 -0.06136 0.04166 42 16 O 1S 0.02676 0.12525 -0.06168 -0.04577 -0.00712 43 1PX 0.00962 -0.06427 -0.01712 0.02477 -0.14144 44 1PY 0.04419 -0.21887 -0.10523 -0.00194 -0.06284 45 1PZ -0.02648 0.16251 -0.07865 -0.17363 0.04768 46 17 O 1S -0.02709 0.01303 0.08854 0.16095 -0.05096 47 1PX -0.11866 0.07685 0.08610 -0.12670 0.07931 48 1PY -0.05263 0.16908 0.15892 0.28085 -0.06055 49 1PZ -0.14687 -0.17606 0.22183 0.11947 -0.03498 50 18 C 1S 0.03344 0.01960 0.00686 -0.01772 -0.01291 51 1PX 0.10507 -0.12729 0.07403 -0.09533 -0.19223 52 1PY 0.18401 -0.09959 0.11658 -0.15124 -0.22763 53 1PZ 0.19640 -0.17745 0.12301 -0.16309 -0.30015 54 19 C 1S -0.02790 -0.00724 -0.02034 0.02194 0.00415 55 1PX 0.20473 -0.05312 0.06951 0.04073 0.25653 56 1PY 0.15635 -0.07750 0.05961 0.06835 0.28456 57 1PZ 0.21929 -0.13166 0.06355 0.11983 0.40920 36 37 38 39 40 V V V V V Eigenvalues -- 0.11506 0.11574 0.12767 0.13428 0.13562 1 1 C 1S 0.08255 0.03819 -0.14065 -0.16811 0.08502 2 1PX -0.15175 0.21584 -0.11157 -0.14448 0.32472 3 1PY 0.32190 -0.22577 -0.05520 -0.33147 -0.19115 4 1PZ 0.11167 -0.21123 0.03065 -0.01823 -0.20232 5 2 C 1S -0.13694 -0.20255 -0.36513 -0.19902 0.08587 6 1PX 0.17910 0.50657 -0.26180 0.00926 -0.33367 7 1PY 0.43202 0.00225 0.14471 0.25758 0.27657 8 1PZ 0.26915 -0.09643 -0.40481 0.12221 0.23505 9 3 C 1S -0.11731 0.09955 0.05316 0.16776 0.07071 10 1PX 0.05542 0.04260 0.00756 0.01065 -0.10188 11 1PY 0.29922 -0.14970 -0.04673 -0.34271 -0.15665 12 1PZ 0.10026 -0.10864 -0.09352 -0.02859 -0.02520 13 4 H 1S -0.06907 0.10690 0.08486 -0.05087 -0.04736 14 5 C 1S -0.06743 0.09905 0.16997 -0.00945 -0.15782 15 1PX -0.09027 -0.02664 0.16591 -0.06081 -0.00128 16 1PY 0.12503 -0.05693 -0.09141 -0.03572 0.06767 17 1PZ 0.10689 -0.26990 -0.31099 0.08233 0.33175 18 6 H 1S -0.15226 0.03063 -0.02437 0.04816 0.01711 19 7 H 1S -0.09406 -0.07794 -0.02897 0.08097 -0.01329 20 8 H 1S 0.05817 0.07919 0.02723 -0.17019 0.07061 21 9 C 1S 0.02868 -0.01350 0.01300 -0.01091 0.03560 22 1PX -0.04919 0.02304 -0.04237 -0.04914 0.00390 23 1PY 0.04990 -0.03647 0.05488 -0.06866 0.03824 24 1PZ -0.01331 -0.05144 -0.00076 0.01909 -0.05851 25 10 H 1S 0.03273 -0.09043 0.03883 0.09280 -0.11403 26 11 H 1S 0.01614 0.06256 0.02943 -0.12795 0.07770 27 12 C 1S -0.00078 -0.06385 -0.03896 -0.01522 -0.01237 28 1PX 0.02478 0.12744 -0.00943 -0.02725 0.02847 29 1PY 0.07461 0.00229 0.04060 0.01849 0.03960 30 1PZ 0.04458 -0.01827 -0.08063 0.06344 -0.01435 31 13 H 1S -0.05745 -0.01677 -0.10461 0.08536 -0.06063 32 14 H 1S 0.07521 -0.02369 0.15393 0.03335 0.06827 33 15 S 1S 0.04247 0.03776 -0.01318 0.01525 -0.02040 34 1PX 0.00252 -0.00532 0.00344 0.02370 -0.03454 35 1PY 0.06332 0.09753 -0.02097 0.08270 0.02603 36 1PZ -0.15992 -0.12459 0.04239 -0.04845 0.06910 37 1D 0 -0.00566 -0.07652 -0.00110 -0.00756 -0.02849 38 1D+1 0.06948 0.08645 -0.05676 0.02515 -0.03427 39 1D-1 0.10286 0.08055 -0.04755 0.05151 -0.00998 40 1D+2 0.09527 0.06975 -0.04815 0.01843 -0.00498 41 1D-2 -0.02240 -0.06735 0.03740 -0.06249 -0.01910 42 16 O 1S 0.07833 0.07709 -0.03719 0.03109 -0.01723 43 1PX 0.30533 0.26145 -0.03976 0.16728 -0.03229 44 1PY 0.10910 0.16885 -0.05949 0.04462 -0.09517 45 1PZ 0.08522 0.13675 0.02466 0.03697 -0.06878 46 17 O 1S -0.01023 0.00034 0.00164 0.00766 0.01776 47 1PX 0.00553 -0.00595 0.00080 -0.02161 -0.00319 48 1PY -0.06131 -0.03373 0.01688 -0.00921 0.04369 49 1PZ 0.05914 0.04020 -0.02292 0.02634 -0.00224 50 18 C 1S 0.04550 -0.07082 0.14487 0.31030 0.07464 51 1PX -0.15503 0.10997 -0.12155 -0.29735 -0.11351 52 1PY 0.14459 -0.06306 0.45067 -0.12305 0.24630 53 1PZ -0.21615 -0.14735 -0.13200 0.16249 -0.16903 54 19 C 1S 0.12567 -0.07744 0.15404 -0.12236 -0.15433 55 1PX -0.10412 0.31787 -0.07597 -0.14243 0.34984 56 1PY 0.14351 0.05805 0.16753 -0.19134 0.06415 57 1PZ -0.01198 -0.14381 -0.08537 0.35391 -0.22453 41 42 43 44 45 V V V V V Eigenvalues -- 0.14816 0.18227 0.18881 0.20087 0.20276 1 1 C 1S -0.28496 0.13077 -0.33539 -0.02917 -0.12435 2 1PX -0.28436 0.02675 0.03622 0.01649 0.02610 3 1PY -0.23775 0.04475 0.16903 0.07199 0.09217 4 1PZ 0.07155 0.08045 -0.21576 -0.02817 -0.05970 5 2 C 1S 0.19147 -0.28139 -0.13799 0.14763 -0.05135 6 1PX 0.09698 -0.03974 -0.03000 0.09822 -0.06802 7 1PY -0.04244 -0.20312 -0.14917 0.20796 -0.02409 8 1PZ 0.12887 0.14356 0.21919 -0.14288 0.11088 9 3 C 1S 0.12149 -0.40115 0.02853 -0.38459 0.01776 10 1PX -0.00335 -0.12920 0.08715 0.01941 0.00644 11 1PY -0.33537 -0.18382 -0.01448 -0.19637 -0.00394 12 1PZ 0.05450 0.26581 -0.21676 -0.13329 0.00590 13 4 H 1S -0.11160 0.08287 0.18592 0.42801 -0.01972 14 5 C 1S -0.03555 0.32141 -0.22501 0.10329 -0.05485 15 1PX -0.10922 -0.10506 0.00643 -0.09454 -0.00276 16 1PY -0.06925 -0.33376 0.00338 -0.18679 -0.01926 17 1PZ 0.18640 0.19144 -0.06638 0.19889 0.01346 18 6 H 1S 0.11343 0.03058 0.18929 0.06904 0.05550 19 7 H 1S -0.07870 0.45763 0.33178 -0.32929 0.12494 20 8 H 1S -0.08020 -0.13106 0.51779 0.07433 0.18460 21 9 C 1S -0.07945 0.03656 0.01683 0.00263 -0.13742 22 1PX 0.01647 -0.01286 -0.09046 -0.02562 0.12177 23 1PY -0.04418 0.05842 0.07611 0.00722 -0.26575 24 1PZ -0.01691 -0.02761 0.00097 0.01800 0.11439 25 10 H 1S 0.04824 -0.03074 0.08167 0.02629 0.02262 26 11 H 1S 0.07681 0.03985 -0.00244 -0.01956 -0.13030 27 12 C 1S 0.05784 -0.01873 0.08725 0.06360 -0.12930 28 1PX -0.01774 0.01645 -0.18026 -0.15557 0.27812 29 1PY 0.05085 0.01853 0.04421 0.00292 0.02466 30 1PZ -0.00050 -0.02301 0.09052 0.10271 -0.19297 31 13 H 1S -0.10792 -0.03679 0.01724 0.07749 -0.13957 32 14 H 1S 0.00699 0.03212 0.05094 0.02125 -0.00386 33 15 S 1S 0.00580 0.00399 -0.00025 0.02183 0.02715 34 1PX 0.04326 0.00156 0.02256 -0.02616 -0.04340 35 1PY 0.03082 0.00375 -0.01231 -0.00196 0.00338 36 1PZ -0.00117 -0.02133 0.00808 -0.00247 -0.00545 37 1D 0 0.02507 0.02368 -0.07591 -0.09869 0.16992 38 1D+1 -0.02043 0.05538 -0.04605 0.07805 0.31560 39 1D-1 -0.00445 0.08229 0.08601 -0.09808 0.06919 40 1D+2 -0.03072 0.09060 0.10818 -0.25995 -0.22525 41 1D-2 -0.04469 -0.04603 -0.01343 0.32403 0.41922 42 16 O 1S 0.00389 0.00625 0.00615 0.00186 -0.00520 43 1PX 0.00475 0.02925 0.00812 0.04206 0.03355 44 1PY 0.02518 0.02411 0.02347 0.02401 0.00334 45 1PZ -0.02327 0.01958 -0.01720 -0.03590 -0.03790 46 17 O 1S 0.00290 -0.00113 -0.00414 -0.00883 -0.00898 47 1PX -0.02415 -0.00499 -0.01922 0.08119 0.12669 48 1PY -0.00347 -0.01469 -0.01106 0.00031 -0.02597 49 1PZ 0.00066 0.02564 -0.00262 -0.05384 0.00185 50 18 C 1S -0.31193 -0.00604 -0.15776 -0.09369 0.23475 51 1PX 0.16505 0.01973 -0.12080 -0.14024 0.20982 52 1PY 0.08508 0.05757 0.00742 -0.01398 -0.00845 53 1PZ -0.22625 -0.05376 0.05372 0.08808 -0.13904 54 19 C 1S 0.40840 -0.03692 -0.02589 -0.02673 0.21842 55 1PX -0.09421 0.01879 -0.09298 -0.01243 0.08444 56 1PY 0.29152 0.05575 0.07596 -0.01317 -0.21622 57 1PZ -0.06027 -0.06875 0.02507 0.00297 0.07921 46 47 48 49 50 V V V V V Eigenvalues -- 0.20352 0.20528 0.20661 0.20894 0.21084 1 1 C 1S 0.11656 0.09840 0.05749 -0.03321 0.13782 2 1PX -0.06584 0.04535 -0.03344 0.09432 0.03563 3 1PY -0.10241 -0.14278 -0.13315 0.03971 -0.01988 4 1PZ 0.20011 0.12290 0.12078 0.01422 0.02450 5 2 C 1S 0.02217 -0.10266 -0.02519 0.08999 0.05139 6 1PX -0.06668 0.01853 -0.00362 0.01051 0.05471 7 1PY -0.01070 -0.10225 -0.03339 0.12530 -0.03462 8 1PZ 0.11091 0.05835 0.12776 -0.16314 0.00765 9 3 C 1S -0.15568 0.14996 0.06790 -0.00725 0.00762 10 1PX 0.15715 0.01262 0.05154 -0.05492 -0.00496 11 1PY 0.04423 0.08729 0.07759 0.03554 0.08565 12 1PZ -0.46108 -0.02397 -0.13524 0.12447 0.02875 13 4 H 1S 0.52027 -0.09562 0.06039 -0.11594 -0.04165 14 5 C 1S -0.18369 -0.02619 -0.21109 -0.13726 -0.09768 15 1PX 0.02185 0.04435 0.01713 -0.01779 -0.00466 16 1PY 0.11905 0.13677 -0.01893 -0.33558 -0.09531 17 1PZ 0.00363 -0.11185 -0.06590 -0.03622 -0.03730 18 6 H 1S 0.02619 -0.09027 0.18128 0.40371 0.15995 19 7 H 1S 0.07188 0.15257 0.10027 -0.21770 -0.02394 20 8 H 1S -0.28085 -0.20526 -0.19355 0.06143 -0.10883 21 9 C 1S -0.05418 -0.04696 0.19713 0.03993 -0.10745 22 1PX 0.09053 0.09776 -0.22474 -0.07200 -0.24078 23 1PY -0.10874 -0.00493 0.37256 0.08897 -0.02774 24 1PZ 0.02580 -0.05277 -0.11126 -0.00610 0.18453 25 10 H 1S -0.04129 -0.09952 0.06377 0.04025 0.31201 26 11 H 1S -0.01670 0.10836 0.11803 0.01082 -0.12441 27 12 C 1S -0.00207 0.16047 -0.07882 -0.02509 -0.11148 28 1PX 0.07011 -0.36166 0.19570 -0.01865 -0.16431 29 1PY 0.03362 0.07693 -0.07624 -0.01458 0.44005 30 1PZ -0.06845 0.17345 -0.06308 0.02149 -0.21017 31 13 H 1S -0.09088 0.05144 0.00613 0.05306 -0.27972 32 14 H 1S 0.00764 0.12576 -0.11426 0.00766 0.50634 33 15 S 1S -0.01166 0.02628 0.02846 -0.01940 0.00053 34 1PX 0.01958 -0.04344 -0.01744 -0.01531 -0.00216 35 1PY -0.00703 0.01222 0.01607 -0.01388 0.00052 36 1PZ -0.00542 -0.00565 -0.00821 0.02436 -0.00341 37 1D 0 0.26111 0.23647 -0.06291 0.55092 -0.15181 38 1D+1 -0.05283 0.38005 0.15361 0.12632 -0.01295 39 1D-1 0.11703 0.08399 -0.08704 0.30624 -0.08686 40 1D+2 0.18135 -0.17234 -0.25865 0.26725 -0.03760 41 1D-2 -0.20664 0.27057 0.22525 -0.00968 -0.05145 42 16 O 1S 0.00351 0.00354 -0.00342 0.01224 0.00106 43 1PX -0.03198 0.02932 0.05711 -0.07260 0.00655 44 1PY -0.03340 0.00987 0.03262 -0.07294 0.01063 45 1PZ 0.02909 0.00229 -0.04798 0.07410 -0.01147 46 17 O 1S 0.00414 -0.00471 -0.00702 0.00912 -0.00016 47 1PX -0.04905 0.10350 0.06702 0.00886 -0.00961 48 1PY -0.01773 -0.02592 -0.00497 -0.02700 0.01333 49 1PZ 0.06707 0.02203 -0.04416 0.12827 -0.02926 50 18 C 1S 0.03231 -0.29939 0.11791 0.02233 -0.04183 51 1PX 0.05292 -0.27392 0.16473 -0.01731 0.03823 52 1PY 0.02379 0.08495 -0.06391 -0.01417 -0.12160 53 1PZ -0.05748 0.12432 -0.08151 0.02736 0.06086 54 19 C 1S 0.12031 0.03923 -0.28202 -0.09894 -0.06860 55 1PX 0.05770 0.10787 -0.23818 -0.04943 0.09507 56 1PY -0.07452 -0.01556 0.30831 0.04497 -0.02898 57 1PZ -0.00956 -0.08178 -0.06029 -0.02126 -0.04757 51 52 53 54 55 V V V V V Eigenvalues -- 0.21218 0.22064 0.22516 0.22718 0.23135 1 1 C 1S 0.14184 0.05474 -0.05407 0.08368 -0.06916 2 1PX -0.07640 -0.00141 -0.04502 -0.05384 0.00502 3 1PY 0.03891 -0.00190 0.04176 -0.10409 0.00174 4 1PZ 0.06317 0.02274 -0.03403 0.02770 0.09958 5 2 C 1S -0.09127 -0.02396 0.03312 0.01651 0.08197 6 1PX -0.01158 -0.03856 0.00995 -0.01978 -0.07696 7 1PY 0.06409 -0.01564 0.00313 -0.03005 0.02328 8 1PZ 0.03602 0.05261 -0.00093 -0.00348 -0.07806 9 3 C 1S 0.00891 -0.00097 -0.01352 0.03899 -0.01390 10 1PX 0.01231 0.00863 0.00876 0.01301 0.00065 11 1PY 0.18346 0.04016 -0.02255 0.00973 -0.01510 12 1PZ 0.05099 -0.01571 -0.00392 -0.00619 -0.03507 13 4 H 1S -0.07378 0.00838 0.01602 -0.01750 0.03398 14 5 C 1S -0.29105 -0.05095 0.01092 -0.00820 0.00195 15 1PX -0.00272 0.00616 -0.00858 0.00874 0.00976 16 1PY -0.33568 -0.01811 0.00704 0.03159 0.00499 17 1PZ -0.12146 -0.01005 0.02096 -0.01589 0.01651 18 6 H 1S 0.51258 0.05017 -0.01453 -0.01766 -0.00581 19 7 H 1S 0.03602 0.04199 -0.02650 0.00315 -0.07283 20 8 H 1S -0.12479 -0.05004 0.04875 -0.12398 -0.01026 21 9 C 1S -0.01240 -0.22206 -0.26137 0.01789 -0.07052 22 1PX 0.25555 -0.12346 0.26427 -0.04391 0.01910 23 1PY -0.15980 -0.05036 0.23458 -0.03584 0.03669 24 1PZ -0.06059 0.12410 -0.33818 0.04912 -0.03744 25 10 H 1S -0.24852 0.27388 -0.16985 0.03762 0.02787 26 11 H 1S 0.02020 0.01959 0.60312 -0.07228 0.09544 27 12 C 1S 0.10529 -0.44888 -0.22444 -0.00086 0.00666 28 1PX -0.00967 -0.10960 -0.03928 -0.00728 0.03184 29 1PY -0.06751 -0.23055 0.15504 -0.02119 -0.01172 30 1PZ 0.05868 0.24738 -0.08281 0.01861 -0.01785 31 13 H 1S 0.00308 0.62465 0.02461 0.02530 -0.01456 32 14 H 1S -0.09955 0.13431 0.29745 -0.01572 -0.03043 33 15 S 1S 0.00561 0.00075 -0.00061 -0.00546 -0.01936 34 1PX 0.00522 -0.00010 0.00622 0.00101 -0.00105 35 1PY 0.00482 -0.00034 0.00613 0.03428 -0.05766 36 1PZ -0.02449 -0.00278 -0.01506 -0.03403 0.11030 37 1D 0 -0.32611 -0.03293 0.01439 -0.27293 -0.50502 38 1D+1 -0.10995 0.01518 -0.14179 -0.35773 0.67323 39 1D-1 -0.16126 -0.04857 0.03449 0.40023 0.18809 40 1D+2 -0.08821 -0.03543 0.02621 0.41645 0.33780 41 1D-2 -0.03676 -0.05386 0.08936 0.62152 -0.14477 42 16 O 1S -0.00161 -0.00267 -0.00376 -0.01463 0.01371 43 1PX 0.05613 0.00735 -0.00211 -0.05663 -0.11380 44 1PY 0.02875 -0.00309 0.01771 0.04125 -0.14529 45 1PZ -0.02867 -0.00677 -0.01036 -0.05112 0.01751 46 17 O 1S -0.00387 -0.00048 -0.00091 0.00536 0.00527 47 1PX -0.01555 -0.00653 0.00016 0.05762 0.01836 48 1PY 0.01712 0.00357 -0.00628 -0.00883 0.03872 49 1PZ -0.06172 -0.01113 0.00955 0.05752 -0.03657 50 18 C 1S -0.01870 0.01150 0.12120 -0.02706 0.03391 51 1PX -0.11131 0.11737 0.07720 0.00781 0.01476 52 1PY 0.08643 0.09650 -0.11097 0.01843 0.00341 53 1PZ -0.00561 -0.15097 0.02789 -0.01288 0.00579 54 19 C 1S 0.15063 0.11651 0.00363 0.00872 0.02684 55 1PX 0.09477 0.11468 -0.08313 0.03638 -0.03025 56 1PY -0.13666 -0.02480 -0.13599 0.02739 -0.02061 57 1PZ 0.03209 -0.06412 0.15392 -0.02718 0.03002 56 57 V V Eigenvalues -- 0.23868 0.26673 1 1 C 1S 0.06847 0.03906 2 1PX 0.03263 -0.02367 3 1PY 0.00693 -0.00535 4 1PZ -0.01987 -0.04084 5 2 C 1S -0.04642 0.02759 6 1PX -0.00757 -0.03192 7 1PY 0.02583 -0.00064 8 1PZ -0.00559 -0.02846 9 3 C 1S -0.00849 0.00216 10 1PX -0.00474 0.00159 11 1PY 0.02486 0.00462 12 1PZ 0.01886 0.01035 13 4 H 1S -0.01075 -0.00612 14 5 C 1S -0.00156 0.00404 15 1PX 0.00196 0.00196 16 1PY -0.02389 -0.00292 17 1PZ -0.01427 -0.00062 18 6 H 1S 0.01891 -0.00006 19 7 H 1S 0.01806 -0.01397 20 8 H 1S -0.03080 -0.00650 21 9 C 1S -0.47884 0.00020 22 1PX -0.16276 -0.00326 23 1PY 0.12556 -0.00011 24 1PZ 0.03337 0.00149 25 10 H 1S 0.50575 0.00213 26 11 H 1S 0.32683 -0.00152 27 12 C 1S 0.30450 0.00072 28 1PX 0.11524 -0.00002 29 1PY -0.09885 -0.00010 30 1PZ -0.00767 -0.00108 31 13 H 1S -0.17117 -0.00049 32 14 H 1S -0.37174 -0.00060 33 15 S 1S 0.00072 0.06935 34 1PX -0.00465 -0.02515 35 1PY 0.00755 -0.23110 36 1PZ -0.01481 -0.09258 37 1D 0 0.03220 -0.13570 38 1D+1 -0.07108 -0.11875 39 1D-1 -0.02629 0.67763 40 1D+2 -0.02763 -0.48242 41 1D-2 0.00902 -0.23191 42 16 O 1S -0.00123 0.01702 43 1PX 0.01818 -0.05085 44 1PY 0.01300 -0.08286 45 1PZ 0.00132 0.03121 46 17 O 1S 0.00010 -0.13348 47 1PX -0.00267 0.02661 48 1PY -0.00108 -0.31088 49 1PZ 0.00325 -0.14653 50 18 C 1S -0.01805 0.00226 51 1PX -0.12284 -0.00001 52 1PY 0.05560 0.00247 53 1PZ 0.04158 0.00317 54 19 C 1S 0.03082 -0.00652 55 1PX 0.14135 0.00983 56 1PY -0.13819 0.00179 57 1PZ -0.00390 -0.00084 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13184 2 1PX -0.06586 1.08702 3 1PY -0.04272 0.02126 1.05626 4 1PZ -0.01256 0.02975 -0.04577 1.13508 5 2 C 1S -0.03678 0.01446 -0.01796 0.02225 1.09719 6 1PX 0.02591 -0.06778 0.00533 -0.04081 0.08323 7 1PY 0.01265 -0.01521 -0.02504 -0.02803 0.07433 8 1PZ -0.00791 -0.02404 -0.03170 -0.03910 -0.01887 9 3 C 1S 0.23611 0.00885 0.44552 0.14621 0.00170 10 1PX -0.02128 0.18583 -0.02021 0.06104 -0.01781 11 1PY -0.42162 -0.02158 -0.62680 -0.25118 0.00290 12 1PZ -0.14710 0.04018 -0.21376 0.03222 0.00252 13 4 H 1S -0.01802 0.00062 -0.02813 -0.01522 0.04420 14 5 C 1S -0.00246 -0.00173 -0.01080 0.00726 0.23355 15 1PX 0.01481 -0.05134 0.02538 -0.03201 0.09592 16 1PY 0.01137 0.00436 0.02582 0.01885 -0.16416 17 1PZ 0.00230 -0.02078 -0.01640 -0.00014 -0.40525 18 6 H 1S 0.04400 0.00412 0.07673 0.02562 -0.02244 19 7 H 1S 0.01208 -0.00172 0.00509 0.00116 0.55338 20 8 H 1S 0.53826 -0.25073 -0.52654 0.56738 0.01304 21 9 C 1S -0.01375 -0.01617 0.01588 -0.00613 0.01556 22 1PX 0.03383 0.02102 -0.01701 -0.03400 -0.01380 23 1PY -0.00028 -0.03782 -0.00145 -0.01390 0.01822 24 1PZ -0.00582 -0.02388 -0.00801 -0.02898 -0.00852 25 10 H 1S 0.05124 0.07390 -0.02555 -0.02711 0.00565 26 11 H 1S -0.01681 -0.02173 0.00780 0.00812 -0.00703 27 12 C 1S 0.01590 0.02912 -0.00649 -0.01248 -0.01676 28 1PX -0.02185 -0.03718 0.00968 0.01357 0.01706 29 1PY -0.00059 0.00564 -0.00121 -0.00108 -0.03414 30 1PZ 0.01067 0.02230 -0.00734 -0.00857 -0.00685 31 13 H 1S -0.00820 -0.01357 0.00215 0.00868 -0.01742 32 14 H 1S 0.00615 0.00724 -0.00106 -0.00584 0.05393 33 15 S 1S 0.06521 -0.10735 -0.00361 -0.14442 0.04141 34 1PX 0.26282 -0.29407 -0.01126 -0.45341 0.00306 35 1PY -0.02821 0.04789 0.08791 0.05361 0.03646 36 1PZ 0.26293 -0.37276 -0.00871 -0.35204 -0.01499 37 1D 0 0.05857 -0.10551 -0.00903 -0.07221 -0.01087 38 1D+1 0.08036 -0.09249 0.00068 -0.13551 -0.00754 39 1D-1 0.02486 -0.03808 0.04532 -0.04041 0.00506 40 1D+2 0.01736 -0.00376 -0.01322 -0.04872 0.00708 41 1D-2 0.02918 -0.04404 0.01624 -0.05145 0.00289 42 16 O 1S 0.01467 -0.03355 -0.01061 -0.01888 0.07340 43 1PX -0.01545 0.01403 0.01078 0.01271 0.32130 44 1PY 0.02157 -0.02663 0.00989 -0.05978 0.11946 45 1PZ -0.02190 0.02208 -0.00226 0.04810 0.16570 46 17 O 1S 0.00825 -0.01304 0.01582 -0.00338 0.00084 47 1PX -0.09748 0.11470 -0.00228 0.16079 0.00177 48 1PY 0.01805 -0.02679 0.01469 0.00898 -0.00064 49 1PZ -0.09221 0.12144 0.01989 0.12744 -0.01200 50 18 C 1S -0.01364 -0.02482 -0.00049 0.01848 0.24968 51 1PX 0.00620 0.01287 -0.01035 -0.00321 -0.27785 52 1PY 0.01754 0.02666 0.00232 -0.03189 0.32741 53 1PZ -0.01486 -0.03324 0.00416 0.01723 -0.06471 54 19 C 1S 0.24593 0.43621 -0.11418 -0.18873 -0.00865 55 1PX -0.38248 -0.49061 0.18202 0.29476 -0.00847 56 1PY 0.08464 0.16398 0.06295 -0.02862 -0.01190 57 1PZ 0.17702 0.33576 -0.06213 0.00769 0.00927 6 7 8 9 10 6 1PX 0.81880 7 1PY -0.03726 0.96331 8 1PZ -0.07316 -0.08340 0.95917 9 3 C 1S -0.00315 0.00187 -0.00673 1.10989 10 1PX 0.01441 0.01664 -0.00488 -0.02672 0.99231 11 1PY 0.00240 0.00085 -0.02086 0.01755 -0.00179 12 1PZ 0.01015 0.02744 0.02065 0.07090 -0.02385 13 4 H 1S -0.01461 0.02967 0.07435 0.58141 -0.23416 14 5 C 1S -0.11572 0.16374 0.41649 0.32055 0.16193 15 1PX 0.12093 0.07729 0.20619 -0.16036 0.79168 16 1PY 0.05826 -0.01625 -0.23456 -0.34263 -0.24721 17 1PZ 0.19938 -0.25716 -0.54453 0.33850 0.40077 18 6 H 1S 0.01332 -0.00198 -0.01861 -0.01678 -0.00914 19 7 H 1S 0.21626 0.55512 -0.53931 0.03552 0.02107 20 8 H 1S -0.00321 -0.00089 0.00379 -0.00434 0.00417 21 9 C 1S 0.02265 -0.02253 0.00503 0.01476 -0.00763 22 1PX -0.01375 0.01914 -0.00224 -0.03357 0.00119 23 1PY 0.03553 -0.02390 0.00598 -0.00866 -0.02373 24 1PZ 0.00042 0.00954 0.00128 -0.03479 -0.01976 25 10 H 1S 0.00307 -0.00835 0.00109 -0.00329 0.00522 26 11 H 1S -0.00964 0.01104 -0.00292 0.00162 0.00060 27 12 C 1S -0.01117 0.00585 0.00792 0.00376 0.00625 28 1PX 0.02890 -0.02292 0.00483 -0.00737 -0.03112 29 1PY 0.00330 0.02270 -0.00140 -0.00163 -0.01629 30 1PZ 0.01857 0.01537 -0.00030 0.00084 -0.02556 31 13 H 1S -0.01614 0.01762 -0.00161 -0.00165 0.00367 32 14 H 1S 0.05357 -0.05987 0.00381 -0.00105 -0.01184 33 15 S 1S -0.07468 -0.03099 -0.04366 -0.00803 0.03353 34 1PX 0.04821 0.04268 0.01215 0.00545 -0.02635 35 1PY -0.00720 0.00307 -0.01854 0.02558 -0.02419 36 1PZ -0.03942 -0.03814 0.00605 0.00745 -0.01173 37 1D 0 0.01785 0.00798 0.00641 -0.00255 -0.01278 38 1D+1 0.01254 0.01099 0.00550 -0.00117 -0.01406 39 1D-1 -0.03112 -0.02119 -0.00861 0.01686 -0.01046 40 1D+2 -0.03187 -0.02164 -0.00982 -0.01119 0.01325 41 1D-2 0.00682 0.00440 0.00193 0.00404 -0.00432 42 16 O 1S -0.24155 -0.11877 -0.09836 -0.00541 0.01826 43 1PX -0.51751 -0.33977 -0.27586 -0.00516 0.07009 44 1PY -0.25795 0.02456 -0.08598 -0.00262 0.04181 45 1PZ -0.33563 -0.14694 0.00256 -0.02448 0.07674 46 17 O 1S 0.00195 -0.00067 0.00246 0.00994 -0.00980 47 1PX -0.03345 -0.02056 -0.00965 -0.00043 0.02627 48 1PY -0.02251 -0.01376 0.00519 0.01896 -0.01294 49 1PZ 0.05159 0.02761 0.01485 0.02299 -0.00931 50 18 C 1S 0.30592 -0.37025 0.05102 -0.01600 -0.04357 51 1PX -0.20489 0.37862 -0.02703 0.00797 0.04241 52 1PY 0.39974 -0.33892 0.08085 -0.00291 -0.05386 53 1PZ -0.05049 0.10642 0.10381 -0.01044 0.00986 54 19 C 1S -0.02267 0.01465 -0.01118 -0.00187 0.00888 55 1PX 0.00606 0.02367 -0.00746 -0.00014 -0.00821 56 1PY -0.02827 0.01714 -0.00445 0.00370 0.03271 57 1PZ 0.02137 -0.02465 0.00854 0.00481 0.02137 11 12 13 14 15 11 1PY 0.94839 12 1PZ 0.00861 1.04548 13 4 H 1S 0.16017 0.73679 0.85007 14 5 C 1S 0.34342 -0.33644 -0.01636 1.12945 15 1PX -0.24829 0.40275 0.01063 0.01368 1.03290 16 1PY -0.19629 0.28299 0.01530 0.06738 0.00109 17 1PZ 0.32494 -0.11728 -0.01287 -0.01425 0.01011 18 6 H 1S -0.00182 0.01281 -0.00833 0.58198 0.05354 19 7 H 1S 0.02935 -0.02977 -0.01422 -0.01999 -0.00982 20 8 H 1S -0.00152 0.00516 -0.01274 0.03710 -0.02250 21 9 C 1S -0.02079 -0.01189 -0.00324 0.00249 0.01046 22 1PX 0.05161 0.01805 0.01247 -0.00491 -0.02361 23 1PY 0.01842 -0.00404 0.00434 0.00129 0.00288 24 1PZ 0.05853 0.01242 0.01189 -0.00536 -0.01315 25 10 H 1S 0.00461 0.00475 0.00578 -0.00106 -0.01508 26 11 H 1S -0.00241 -0.00163 -0.00172 -0.00121 0.00440 27 12 C 1S -0.00309 0.00010 0.00358 0.01568 -0.00029 28 1PX 0.00740 -0.00712 -0.00736 -0.03743 -0.01221 29 1PY 0.00354 -0.00551 -0.00254 -0.01644 -0.02350 30 1PZ 0.00380 -0.01043 -0.00319 -0.02241 -0.02719 31 13 H 1S 0.00147 0.00194 0.00023 0.00287 0.00145 32 14 H 1S 0.00134 -0.00298 -0.00025 -0.00635 0.00064 33 15 S 1S 0.00418 0.01757 0.01437 0.00045 0.01236 34 1PX 0.01672 -0.00701 0.02866 -0.01395 0.08900 35 1PY -0.02824 -0.03858 -0.01277 -0.00871 -0.06451 36 1PZ -0.00582 -0.00271 0.02265 -0.00510 0.08468 37 1D 0 0.00313 -0.00097 0.00606 0.00600 0.02785 38 1D+1 0.00402 -0.00727 0.00516 -0.00469 0.02211 39 1D-1 -0.02788 -0.01701 -0.00483 -0.00334 -0.00129 40 1D+2 0.01116 0.01468 0.00871 0.00979 0.02187 41 1D-2 -0.00563 -0.00519 0.00139 -0.00545 0.01453 42 16 O 1S -0.00109 0.01284 0.00624 0.00832 0.03907 43 1PX -0.01845 0.03195 0.00407 0.01761 0.00738 44 1PY 0.00373 0.01507 -0.00082 -0.03321 -0.01363 45 1PZ 0.00397 0.03879 -0.00228 -0.06170 -0.03542 46 17 O 1S -0.01151 -0.01136 -0.00315 -0.00209 -0.00875 47 1PX -0.01255 0.00961 -0.01156 0.00468 -0.04147 48 1PY -0.02595 -0.01617 -0.00737 -0.00358 -0.01186 49 1PZ -0.02981 -0.02016 -0.01679 0.00034 -0.05633 50 18 C 1S 0.01228 -0.00569 0.00328 -0.01140 -0.00085 51 1PX -0.00324 0.00981 -0.00081 0.00936 0.00560 52 1PY 0.00434 -0.01528 0.00164 -0.01011 0.02125 53 1PZ 0.01527 0.00630 0.00484 0.00615 0.02910 54 19 C 1S 0.00043 0.00785 0.02577 -0.01503 -0.05010 55 1PX -0.00802 -0.01509 -0.03710 0.00372 0.06423 56 1PY -0.01227 -0.00445 0.00374 -0.01100 -0.02201 57 1PZ -0.01223 0.00038 0.00782 -0.00047 -0.03736 16 17 18 19 20 16 1PY 1.07627 17 1PZ 0.01587 1.00993 18 6 H 1S 0.77477 0.12632 0.83582 19 7 H 1S 0.01225 0.02678 -0.00731 0.85011 20 8 H 1S -0.03174 0.02879 -0.00969 0.00887 0.82019 21 9 C 1S -0.00235 0.00240 0.00341 -0.00622 -0.00968 22 1PX 0.00455 -0.00778 -0.00642 0.00383 0.00202 23 1PY -0.00183 0.00087 -0.00056 -0.00722 -0.01353 24 1PZ 0.00327 -0.00401 -0.00616 0.00471 -0.00120 25 10 H 1S 0.00318 -0.00477 0.00064 -0.00415 0.00598 26 11 H 1S -0.00004 0.00262 0.00010 0.00966 0.01341 27 12 C 1S -0.01009 -0.02491 -0.00327 -0.00787 -0.00489 28 1PX 0.02200 0.05616 0.00934 0.00790 0.00471 29 1PY 0.01207 0.01976 0.00274 0.00414 0.00031 30 1PZ 0.01447 0.02742 0.00536 -0.00208 -0.00524 31 13 H 1S -0.00291 -0.00381 -0.00212 0.01472 0.00904 32 14 H 1S 0.00516 0.01175 0.00667 0.00056 -0.00311 33 15 S 1S -0.00301 -0.00228 0.00482 0.01502 -0.00071 34 1PX -0.00524 0.03396 -0.00063 0.06573 -0.02999 35 1PY 0.00648 0.00346 0.00820 0.05303 -0.02496 36 1PZ -0.00119 0.03569 0.00957 -0.05568 0.01861 37 1D 0 -0.00515 -0.00405 -0.00217 -0.00670 0.01531 38 1D+1 -0.00072 0.00917 -0.00035 0.00014 -0.01362 39 1D-1 0.00529 0.00621 0.00696 -0.01915 -0.02337 40 1D+2 -0.00589 -0.01422 -0.00198 -0.01949 -0.01041 41 1D-2 0.00127 0.00907 0.00162 0.01802 -0.00854 42 16 O 1S -0.00298 -0.00528 0.01040 -0.01067 0.01080 43 1PX 0.00505 -0.01695 0.02687 -0.01482 -0.00767 44 1PY 0.01238 0.04153 0.00964 0.00217 -0.03251 45 1PZ 0.03104 0.07599 0.02943 -0.00433 0.03338 46 17 O 1S 0.00202 0.00417 0.00252 0.00203 -0.00028 47 1PX 0.00345 -0.01623 0.00170 -0.02707 0.01603 48 1PY 0.00517 0.01215 0.00606 -0.02350 0.01341 49 1PZ 0.00438 -0.01386 -0.00005 0.02495 -0.01434 50 18 C 1S 0.01058 0.02227 0.02818 -0.01564 0.03869 51 1PX -0.01194 -0.02539 -0.02945 0.02148 -0.01958 52 1PY 0.00615 0.02924 0.02722 -0.01913 -0.03839 53 1PZ -0.02328 -0.00374 -0.01072 -0.00256 0.03693 54 19 C 1S 0.01684 -0.01154 0.00697 0.03606 0.00324 55 1PX -0.01356 0.03162 -0.00351 0.01832 -0.00200 56 1PY 0.00798 0.00454 0.00659 0.03799 -0.00618 57 1PZ 0.00676 -0.01222 0.00283 -0.03984 0.01214 21 22 23 24 25 21 9 C 1S 1.12061 22 1PX 0.04149 1.09509 23 1PY -0.05049 0.02869 1.05013 24 1PZ 0.01425 -0.04885 -0.02122 1.09942 25 10 H 1S 0.55752 0.69494 -0.12623 -0.38314 0.83545 26 11 H 1S 0.55282 -0.23158 -0.55594 0.54279 0.00764 27 12 C 1S -0.02604 -0.02393 -0.00173 0.01449 -0.00019 28 1PX -0.01285 -0.07245 -0.04924 -0.06563 -0.00079 29 1PY 0.02211 -0.03237 -0.06856 -0.09983 -0.01206 30 1PZ -0.00959 -0.08511 -0.08360 -0.11817 0.01156 31 13 H 1S 0.00983 0.00821 -0.00035 -0.00402 -0.00145 32 14 H 1S 0.00118 0.00944 0.01056 -0.01129 0.06150 33 15 S 1S 0.00327 0.00009 0.00503 0.00254 0.00179 34 1PX 0.01330 0.04229 0.06127 0.07120 -0.00353 35 1PY 0.00008 -0.00836 -0.00887 -0.01043 -0.00037 36 1PZ 0.01603 0.02242 0.05789 0.05372 -0.00793 37 1D 0 0.00447 0.00629 0.01640 0.01604 -0.00389 38 1D+1 0.00325 0.00813 0.01064 0.01168 0.00101 39 1D-1 0.00486 0.00038 0.00994 0.00794 -0.00305 40 1D+2 -0.00235 0.00050 -0.00753 -0.00542 0.00353 41 1D-2 0.00264 0.00459 0.00869 0.00994 -0.00228 42 16 O 1S 0.00337 0.00006 0.00866 0.00429 -0.00144 43 1PX 0.00041 -0.00019 0.00147 0.00070 -0.00337 44 1PY 0.00243 -0.00414 -0.00205 -0.00536 0.00340 45 1PZ 0.00351 -0.00590 0.00432 -0.00419 -0.00320 46 17 O 1S 0.00119 0.00067 0.00440 0.00340 -0.00089 47 1PX -0.00371 -0.01051 -0.01214 -0.01596 0.00051 48 1PY 0.00446 0.00547 0.01754 0.01540 -0.00443 49 1PZ -0.00556 -0.00909 -0.01870 -0.01805 0.00150 50 18 C 1S -0.01241 -0.00391 -0.02124 0.01875 -0.01908 51 1PX 0.00245 0.00202 0.01814 -0.01132 0.00676 52 1PY 0.01144 0.00047 0.01849 -0.00526 0.02199 53 1PZ -0.00984 0.00402 -0.02091 0.01822 -0.01971 54 19 C 1S 0.33786 -0.29957 0.42627 -0.10168 -0.01250 55 1PX 0.27176 0.10852 0.51566 0.20261 0.01194 56 1PY -0.40005 0.53354 -0.13176 0.40922 0.01073 57 1PZ 0.10402 0.19346 0.41721 0.52967 -0.02012 26 27 28 29 30 26 11 H 1S 0.84078 27 12 C 1S 0.01046 1.12172 28 1PX 0.00421 0.06144 1.03281 29 1PY -0.00669 -0.01029 -0.02148 1.11120 30 1PZ 0.00350 -0.02982 0.00371 -0.06182 1.04701 31 13 H 1S 0.00535 0.55283 0.25784 0.53263 -0.55563 32 14 H 1S -0.00207 0.55690 0.47187 -0.63381 0.15098 33 15 S 1S -0.00004 0.00488 -0.00189 0.00739 0.01117 34 1PX 0.00414 0.00344 -0.01171 -0.00279 -0.00272 35 1PY 0.00041 -0.00158 0.00012 -0.00493 -0.00364 36 1PZ 0.00058 0.00190 0.00257 0.00523 0.00613 37 1D 0 0.00095 -0.00056 0.00037 -0.00026 -0.00081 38 1D+1 -0.00028 0.00029 -0.00259 -0.00288 -0.00275 39 1D-1 0.00071 0.00023 0.00335 0.00268 0.00381 40 1D+2 -0.00057 0.00308 -0.00012 0.00578 0.00724 41 1D-2 0.00106 0.00064 -0.00113 0.00084 0.00104 42 16 O 1S -0.00103 0.00483 0.00543 0.01350 0.01887 43 1PX 0.00029 0.02069 0.02498 0.06013 0.08646 44 1PY -0.00138 0.00013 -0.00637 -0.00624 -0.01014 45 1PZ -0.00161 0.01144 0.00927 0.02760 0.03794 46 17 O 1S 0.00029 -0.00075 0.00091 -0.00111 -0.00109 47 1PX -0.00052 -0.00041 0.00852 0.00740 0.00963 48 1PY -0.00029 -0.00135 0.00715 0.00316 0.00440 49 1PZ 0.00078 -0.00365 -0.00163 -0.00892 -0.01156 50 18 C 1S 0.05403 0.33686 -0.46085 0.06517 0.24819 51 1PX -0.02121 0.43164 -0.23850 0.27618 0.57474 52 1PY -0.05552 -0.05230 0.26134 0.35120 0.26800 53 1PZ 0.05366 -0.23815 0.58631 0.26180 0.39301 54 19 C 1S -0.00601 -0.01174 0.01443 0.01963 -0.01361 55 1PX -0.02205 -0.00423 -0.00326 -0.00302 0.00010 56 1PY -0.00038 -0.00695 0.01813 0.01616 -0.01479 57 1PZ 0.00984 0.00667 -0.00763 -0.00642 0.01437 31 32 33 34 35 31 13 H 1S 0.84547 32 14 H 1S 0.00367 0.83736 33 15 S 1S 0.00039 -0.00245 1.85440 34 1PX 0.00040 -0.00559 -0.28889 1.04634 35 1PY -0.00095 0.00297 0.12746 -0.10138 0.75258 36 1PZ -0.00086 -0.00016 0.09771 0.01055 -0.00429 37 1D 0 0.00034 -0.00081 0.00797 0.02534 0.03113 38 1D+1 -0.00137 0.00107 -0.03521 0.03594 -0.03555 39 1D-1 -0.00064 0.00121 -0.02724 0.02739 -0.12370 40 1D+2 0.00070 -0.00232 0.08257 -0.07362 0.11031 41 1D-2 0.00052 -0.00214 -0.06218 0.03518 0.02383 42 16 O 1S -0.00050 0.00100 0.00583 0.12714 0.15465 43 1PX 0.00491 -0.01458 -0.05624 0.02705 -0.24921 44 1PY -0.00338 0.00783 -0.15673 -0.37090 -0.18922 45 1PZ 0.00069 -0.00317 0.03968 0.31163 0.35152 46 17 O 1S -0.00034 0.00114 0.07825 0.04230 -0.31416 47 1PX -0.00004 0.00236 0.08240 0.40900 0.15015 48 1PY -0.00103 0.00337 0.21498 0.26604 -0.46608 49 1PZ -0.00023 0.00246 0.09726 0.07319 -0.51978 50 18 C 1S -0.00710 -0.00850 -0.00861 -0.02698 0.00565 51 1PX -0.01585 -0.00710 0.00348 0.02041 -0.01647 52 1PY 0.01324 -0.01460 -0.01226 -0.02834 0.00197 53 1PZ -0.00405 0.01182 -0.00217 -0.00147 -0.01057 54 19 C 1S 0.05461 -0.02020 0.01110 0.01314 0.00012 55 1PX 0.02645 -0.01090 -0.00815 -0.03089 0.00895 56 1PY 0.05196 -0.01921 0.01213 -0.00380 0.01121 57 1PZ -0.05374 0.02114 0.01782 -0.04274 0.00923 36 37 38 39 40 36 1PZ 0.80367 37 1D 0 0.02026 0.05941 38 1D+1 0.08667 0.02613 0.04561 39 1D-1 -0.05661 0.02972 0.02535 0.07737 40 1D+2 0.07814 0.04817 -0.00089 -0.00745 0.09375 41 1D-2 -0.01985 -0.00453 0.02851 -0.01049 -0.03463 42 16 O 1S -0.14667 -0.00406 -0.00030 -0.04200 -0.04318 43 1PX 0.12838 0.02990 -0.01910 0.04504 0.13433 44 1PY 0.37858 0.00561 0.08490 0.16058 -0.01388 45 1PZ -0.10214 -0.13064 -0.00983 -0.03339 -0.17048 46 17 O 1S -0.16626 -0.01563 -0.00272 0.04870 -0.05604 47 1PX 0.02475 -0.01946 -0.16629 -0.04503 0.10938 48 1PY -0.54999 0.05569 0.02510 0.25856 -0.11148 49 1PZ 0.23277 -0.25406 -0.06456 -0.12127 -0.24535 50 18 C 1S 0.00160 -0.00299 -0.00066 0.00476 -0.00772 51 1PX 0.01375 0.00533 0.00170 -0.00233 0.00617 52 1PY 0.02725 -0.00002 0.00832 0.01196 -0.01068 53 1PZ 0.01440 0.00355 -0.00210 0.00110 0.00150 54 19 C 1S -0.01828 -0.01313 0.00379 -0.00806 0.01371 55 1PX 0.02595 0.01841 -0.01650 0.01107 -0.02412 56 1PY -0.00847 -0.00592 -0.00270 -0.00325 0.00475 57 1PZ 0.00087 -0.00817 -0.00565 -0.00319 0.00237 41 42 43 44 45 41 1D-2 0.08776 42 16 O 1S 0.02935 1.88098 43 1PX 0.00201 -0.12367 1.45465 44 1PY -0.14876 0.05278 -0.23813 1.59842 45 1PZ 0.14661 -0.18146 -0.13954 0.12090 1.63911 46 17 O 1S -0.00366 0.01440 -0.03344 0.02809 0.05173 47 1PX -0.32628 -0.06166 -0.01247 0.13998 -0.13366 48 1PY -0.03632 -0.03675 -0.03228 0.19387 -0.00441 49 1PZ 0.01209 0.08665 -0.06407 -0.07908 0.10850 50 18 C 1S -0.01033 0.01020 -0.05221 0.04812 -0.00130 51 1PX 0.00940 0.00170 0.02998 -0.02281 0.00452 52 1PY -0.00882 0.02927 -0.05837 0.05745 0.00857 53 1PZ 0.00126 0.01000 -0.00115 0.00267 0.00282 54 19 C 1S -0.00396 -0.01014 -0.01510 0.01281 -0.02524 55 1PX 0.00763 0.00907 0.02189 -0.01518 0.02004 56 1PY 0.00020 -0.00608 0.00129 0.00481 -0.01329 57 1PZ -0.00481 0.00293 0.01188 0.01042 0.00298 46 47 48 49 50 46 17 O 1S 1.88295 47 1PX 0.01986 1.74459 48 1PY -0.24229 -0.04223 1.38958 49 1PZ -0.12350 0.01979 -0.13946 1.63329 50 18 C 1S 0.00335 0.01135 0.01286 0.00668 1.11236 51 1PX -0.00331 -0.01216 -0.00952 -0.00968 -0.02658 52 1PY 0.00598 0.01036 0.02384 0.00181 0.01356 53 1PZ 0.00002 -0.00109 0.00167 -0.00268 0.00790 54 19 C 1S -0.00446 -0.01546 -0.02080 -0.00079 0.26185 55 1PX 0.00512 0.01414 0.01880 0.00278 0.13426 56 1PY -0.00064 -0.00828 -0.01127 0.00251 0.31422 57 1PZ -0.00056 0.00189 -0.01125 -0.00055 -0.31000 51 52 53 54 55 51 1PX 0.97822 52 1PY 0.00782 0.98003 53 1PZ 0.00481 0.00644 0.98240 54 19 C 1S -0.14325 -0.30667 0.31611 1.08836 55 1PX 0.05214 -0.12685 0.20686 0.00415 0.92525 56 1PY -0.11854 -0.21974 0.39855 0.00640 0.00668 57 1PZ 0.19842 0.40269 -0.18929 -0.00811 0.02426 56 57 56 1PY 0.95557 57 1PZ 0.00280 0.94683 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13184 2 1PX 0.00000 1.08702 3 1PY 0.00000 0.00000 1.05626 4 1PZ 0.00000 0.00000 0.00000 1.13508 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09719 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.81880 7 1PY 0.00000 0.96331 8 1PZ 0.00000 0.00000 0.95917 9 3 C 1S 0.00000 0.00000 0.00000 1.10989 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99231 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94839 12 1PZ 0.00000 1.04548 13 4 H 1S 0.00000 0.00000 0.85007 14 5 C 1S 0.00000 0.00000 0.00000 1.12945 15 1PX 0.00000 0.00000 0.00000 0.00000 1.03290 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.07627 17 1PZ 0.00000 1.00993 18 6 H 1S 0.00000 0.00000 0.83582 19 7 H 1S 0.00000 0.00000 0.00000 0.85011 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82019 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.12061 22 1PX 0.00000 1.09509 23 1PY 0.00000 0.00000 1.05013 24 1PZ 0.00000 0.00000 0.00000 1.09942 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.83545 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84078 27 12 C 1S 0.00000 1.12172 28 1PX 0.00000 0.00000 1.03281 29 1PY 0.00000 0.00000 0.00000 1.11120 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.04701 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.84547 32 14 H 1S 0.00000 0.83736 33 15 S 1S 0.00000 0.00000 1.85440 34 1PX 0.00000 0.00000 0.00000 1.04634 35 1PY 0.00000 0.00000 0.00000 0.00000 0.75258 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.80367 37 1D 0 0.00000 0.05941 38 1D+1 0.00000 0.00000 0.04561 39 1D-1 0.00000 0.00000 0.00000 0.07737 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09375 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.08776 42 16 O 1S 0.00000 1.88098 43 1PX 0.00000 0.00000 1.45465 44 1PY 0.00000 0.00000 0.00000 1.59842 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63911 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 17 O 1S 1.88295 47 1PX 0.00000 1.74459 48 1PY 0.00000 0.00000 1.38958 49 1PZ 0.00000 0.00000 0.00000 1.63329 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.11236 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.97822 52 1PY 0.00000 0.98003 53 1PZ 0.00000 0.00000 0.98240 54 19 C 1S 0.00000 0.00000 0.00000 1.08836 55 1PX 0.00000 0.00000 0.00000 0.00000 0.92525 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.95557 57 1PZ 0.00000 0.94683 Gross orbital populations: 1 1 1 C 1S 1.13184 2 1PX 1.08702 3 1PY 1.05626 4 1PZ 1.13508 5 2 C 1S 1.09719 6 1PX 0.81880 7 1PY 0.96331 8 1PZ 0.95917 9 3 C 1S 1.10989 10 1PX 0.99231 11 1PY 0.94839 12 1PZ 1.04548 13 4 H 1S 0.85007 14 5 C 1S 1.12945 15 1PX 1.03290 16 1PY 1.07627 17 1PZ 1.00993 18 6 H 1S 0.83582 19 7 H 1S 0.85011 20 8 H 1S 0.82019 21 9 C 1S 1.12061 22 1PX 1.09509 23 1PY 1.05013 24 1PZ 1.09942 25 10 H 1S 0.83545 26 11 H 1S 0.84078 27 12 C 1S 1.12172 28 1PX 1.03281 29 1PY 1.11120 30 1PZ 1.04701 31 13 H 1S 0.84547 32 14 H 1S 0.83736 33 15 S 1S 1.85440 34 1PX 1.04634 35 1PY 0.75258 36 1PZ 0.80367 37 1D 0 0.05941 38 1D+1 0.04561 39 1D-1 0.07737 40 1D+2 0.09375 41 1D-2 0.08776 42 16 O 1S 1.88098 43 1PX 1.45465 44 1PY 1.59842 45 1PZ 1.63911 46 17 O 1S 1.88295 47 1PX 1.74459 48 1PY 1.38958 49 1PZ 1.63329 50 18 C 1S 1.11236 51 1PX 0.97822 52 1PY 0.98003 53 1PZ 0.98240 54 19 C 1S 1.08836 55 1PX 0.92525 56 1PY 0.95557 57 1PZ 0.94683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.410191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096060 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835817 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820189 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.365245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835446 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840783 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.312739 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845468 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837360 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820905 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.573163 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.650411 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053013 19 C 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.916008 Mulliken charges: 1 1 C -0.410191 2 C 0.161531 3 C -0.096060 4 H 0.149928 5 C -0.248549 6 H 0.164183 7 H 0.149887 8 H 0.179811 9 C -0.365245 10 H 0.164554 11 H 0.159217 12 C -0.312739 13 H 0.154532 14 H 0.162640 15 S 1.179095 16 O -0.573163 17 O -0.650411 18 C -0.053013 19 C 0.083992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.230381 2 C 0.311418 3 C 0.053869 5 C -0.084366 9 C -0.041474 12 C 0.004433 15 S 1.179095 16 O -0.573163 17 O -0.650411 18 C -0.053013 19 C 0.083992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5951 Y= 1.6733 Z= 3.3821 Tot= 3.8200 N-N= 3.530340549196D+02 E-N=-6.341406739780D+02 KE=-3.453698335617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172975 -0.996820 2 O -1.113015 -0.983080 3 O -1.041893 -0.973085 4 O -1.013969 -0.986153 5 O -0.977562 -0.941375 6 O -0.900558 -0.880866 7 O -0.871657 -0.853226 8 O -0.797822 -0.715283 9 O -0.777107 -0.756405 10 O -0.711811 -0.715878 11 O -0.648324 -0.621243 12 O -0.637166 -0.554448 13 O -0.612085 -0.594232 14 O -0.598076 -0.549558 15 O -0.560516 -0.524196 16 O -0.549133 -0.455043 17 O -0.528755 -0.485941 18 O -0.514874 -0.492793 19 O -0.504289 -0.478964 20 O -0.493663 -0.418733 21 O -0.472814 -0.397331 22 O -0.468293 -0.409212 23 O -0.449816 -0.414956 24 O -0.430910 -0.421341 25 O -0.408639 -0.349186 26 O -0.398399 -0.289827 27 O -0.388686 -0.366943 28 O -0.359607 -0.362194 29 O -0.321991 -0.280177 30 V -0.009290 -0.202439 31 V -0.001126 -0.253584 32 V 0.017997 -0.194975 33 V 0.034029 -0.198725 34 V 0.040460 -0.142762 35 V 0.062240 -0.236649 36 V 0.115060 -0.182874 37 V 0.115744 -0.183669 38 V 0.127669 -0.225254 39 V 0.134276 -0.220369 40 V 0.135619 -0.200866 41 V 0.148158 -0.239549 42 V 0.182267 -0.236418 43 V 0.188808 -0.259010 44 V 0.200872 -0.209176 45 V 0.202758 -0.165403 46 V 0.203517 -0.209392 47 V 0.205281 -0.171139 48 V 0.206611 -0.176191 49 V 0.208938 -0.166500 50 V 0.210839 -0.235727 51 V 0.212181 -0.210326 52 V 0.220643 -0.249716 53 V 0.225164 -0.235662 54 V 0.227176 -0.130886 55 V 0.231351 -0.116764 56 V 0.238681 -0.251059 57 V 0.266729 -0.035870 Total kinetic energy from orbitals=-3.453698335617D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-20 18|0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.186054 1799,0.116718839,0.6321214164|C,-0.9007803099,1.272502158,-1.749144354 2|C,-1.5390465194,1.5677074154,0.5654768936|H,-1.8975192018,2.05350911 75,1.4649562607|C,-1.3764890901,2.1708498512,-0.6237041786|H,-1.578415 916,3.2099053358,-0.8370615907|H,-0.8156116512,1.7652038519,-2.7377289 722|H,-1.3188314449,-0.3376523578,1.6293729464|C,1.1845521707,-0.80010 56948,0.5892398508|H,2.1434725566,-0.9409036474,0.1105229226|H,1.11752 2656,-1.2994538949,1.5452519797|C,1.513199062,0.4570434008,-1.93366169 18|H,1.6920322936,0.8999540088,-2.9042473548|H,2.3728720181,-0.0781874 567,-1.5509522598|S,-2.333492309,-0.6985306036,-0.6188013718|O,-1.9393 115307,0.2869449942,-1.950979845|O,-1.8572366184,-2.0604256819,-0.8115 581203|C,0.3494633783,0.5522255359,-1.2880664527|C,0.179038366,-0.1019 993614,0.0538709914||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0291804| RMSD=6.786e-009|RMSF=3.777e-003|Dipole=0.0623215,1.1261061,0.9933509|P G=C01 [X(C8H8O2S1)]||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 12:38:25 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1860541799,0.116718839,0.6321214164 C,0,-0.9007803099,1.272502158,-1.7491443542 C,0,-1.5390465194,1.5677074154,0.5654768936 H,0,-1.8975192018,2.0535091175,1.4649562607 C,0,-1.3764890901,2.1708498512,-0.6237041786 H,0,-1.578415916,3.2099053358,-0.8370615907 H,0,-0.8156116512,1.7652038519,-2.7377289722 H,0,-1.3188314449,-0.3376523578,1.6293729464 C,0,1.1845521707,-0.8001056948,0.5892398508 H,0,2.1434725566,-0.9409036474,0.1105229226 H,0,1.117522656,-1.2994538949,1.5452519797 C,0,1.513199062,0.4570434008,-1.9336616918 H,0,1.6920322936,0.8999540088,-2.9042473548 H,0,2.3728720181,-0.0781874567,-1.5509522598 S,0,-2.333492309,-0.6985306036,-0.6188013718 O,0,-1.9393115307,0.2869449942,-1.950979845 O,0,-1.8572366184,-2.0604256819,-0.8115581203 C,0,0.3494633783,0.5522255359,-1.2880664527 C,0,0.179038366,-0.1019993614,0.0538709914 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4948 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.1039 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8831 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.4986 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5166 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1078 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.4459 calculate D2E/DX2 analytically ! ! R8 R(2,18) 1.5148 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.0798 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.081 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0806 calculate D2E/DX2 analytically ! ! R14 R(9,19) 1.3361 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0818 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(12,18) 1.3342 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.7033 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4556 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.5026 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 114.2938 calculate D2E/DX2 analytically ! ! A2 A(3,1,15) 104.2842 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 109.8517 calculate D2E/DX2 analytically ! ! A4 A(8,1,15) 110.4033 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 113.4585 calculate D2E/DX2 analytically ! ! A6 A(15,1,19) 103.6239 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 115.0169 calculate D2E/DX2 analytically ! ! A8 A(5,2,16) 106.383 calculate D2E/DX2 analytically ! ! A9 A(5,2,18) 108.3417 calculate D2E/DX2 analytically ! ! A10 A(7,2,16) 103.5209 calculate D2E/DX2 analytically ! ! A11 A(7,2,18) 114.8123 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 108.1321 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 118.452 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 116.5351 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 125.0122 calculate D2E/DX2 analytically ! ! A16 A(2,5,3) 115.4016 calculate D2E/DX2 analytically ! ! A17 A(2,5,6) 118.8189 calculate D2E/DX2 analytically ! ! A18 A(3,5,6) 125.7587 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.744 calculate D2E/DX2 analytically ! ! A20 A(10,9,19) 123.9329 calculate D2E/DX2 analytically ! ! A21 A(11,9,19) 123.3161 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 112.851 calculate D2E/DX2 analytically ! ! A23 A(13,12,18) 123.3077 calculate D2E/DX2 analytically ! ! A24 A(14,12,18) 123.8378 calculate D2E/DX2 analytically ! ! A25 A(1,15,16) 97.3574 calculate D2E/DX2 analytically ! ! A26 A(1,15,17) 107.0774 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 111.2253 calculate D2E/DX2 analytically ! ! A28 A(2,16,15) 116.8342 calculate D2E/DX2 analytically ! ! A29 A(2,18,12) 127.3402 calculate D2E/DX2 analytically ! ! A30 A(2,18,19) 112.6598 calculate D2E/DX2 analytically ! ! A31 A(12,18,19) 120.0 frozen, calculate D2E/DX2 analyt! ! A32 A(1,19,9) 127.3881 calculate D2E/DX2 analytically ! ! A33 A(1,19,18) 112.6052 calculate D2E/DX2 analytically ! ! A34 A(9,19,18) 120.0 frozen, calculate D2E/DX2 analyt! ! D1 D(8,1,3,4) -0.5993 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 179.1087 calculate D2E/DX2 analytically ! ! D3 D(15,1,3,4) 120.0395 calculate D2E/DX2 analytically ! ! D4 D(15,1,3,5) -60.2525 calculate D2E/DX2 analytically ! ! D5 D(19,1,3,4) -129.4523 calculate D2E/DX2 analytically ! ! D6 D(19,1,3,5) 50.2557 calculate D2E/DX2 analytically ! ! D7 D(3,1,15,16) 53.3707 calculate D2E/DX2 analytically ! ! D8 D(3,1,15,17) 168.303 calculate D2E/DX2 analytically ! ! D9 D(8,1,15,16) 176.5775 calculate D2E/DX2 analytically ! ! D10 D(8,1,15,17) -68.4903 calculate D2E/DX2 analytically ! ! D11 D(19,1,15,16) -61.6074 calculate D2E/DX2 analytically ! ! D12 D(19,1,15,17) 53.3248 calculate D2E/DX2 analytically ! ! D13 D(3,1,19,9) 131.6434 calculate D2E/DX2 analytically ! ! D14 D(3,1,19,18) -49.3028 calculate D2E/DX2 analytically ! ! D15 D(8,1,19,9) 2.3352 calculate D2E/DX2 analytically ! ! D16 D(8,1,19,18) -178.6111 calculate D2E/DX2 analytically ! ! D17 D(15,1,19,9) -117.4147 calculate D2E/DX2 analytically ! ! D18 D(15,1,19,18) 61.639 calculate D2E/DX2 analytically ! ! D19 D(7,2,5,3) 177.1881 calculate D2E/DX2 analytically ! ! D20 D(7,2,5,6) -1.2499 calculate D2E/DX2 analytically ! ! D21 D(16,2,5,3) 63.2266 calculate D2E/DX2 analytically ! ! D22 D(16,2,5,6) -115.2113 calculate D2E/DX2 analytically ! ! D23 D(18,2,5,3) -52.8267 calculate D2E/DX2 analytically ! ! D24 D(18,2,5,6) 128.7353 calculate D2E/DX2 analytically ! ! D25 D(5,2,16,15) -59.2583 calculate D2E/DX2 analytically ! ! D26 D(7,2,16,15) 179.1379 calculate D2E/DX2 analytically ! ! D27 D(18,2,16,15) 56.9358 calculate D2E/DX2 analytically ! ! D28 D(5,2,18,12) -129.8997 calculate D2E/DX2 analytically ! ! D29 D(5,2,18,19) 50.1181 calculate D2E/DX2 analytically ! ! D30 D(7,2,18,12) 0.1987 calculate D2E/DX2 analytically ! ! D31 D(7,2,18,19) -179.7835 calculate D2E/DX2 analytically ! ! D32 D(16,2,18,12) 115.1871 calculate D2E/DX2 analytically ! ! D33 D(16,2,18,19) -64.7951 calculate D2E/DX2 analytically ! ! D34 D(1,3,5,2) 2.1003 calculate D2E/DX2 analytically ! ! D35 D(1,3,5,6) -179.5862 calculate D2E/DX2 analytically ! ! D36 D(4,3,5,2) -178.2131 calculate D2E/DX2 analytically ! ! D37 D(4,3,5,6) 0.1003 calculate D2E/DX2 analytically ! ! D38 D(10,9,19,1) 178.5418 calculate D2E/DX2 analytically ! ! D39 D(10,9,19,18) -0.4495 calculate D2E/DX2 analytically ! ! D40 D(11,9,19,1) -0.4238 calculate D2E/DX2 analytically ! ! D41 D(11,9,19,18) -179.415 calculate D2E/DX2 analytically ! ! D42 D(13,12,18,2) -0.4693 calculate D2E/DX2 analytically ! ! D43 D(13,12,18,19) 179.5118 calculate D2E/DX2 analytically ! ! D44 D(14,12,18,2) -179.7434 calculate D2E/DX2 analytically ! ! D45 D(14,12,18,19) 0.2377 calculate D2E/DX2 analytically ! ! D46 D(1,15,16,2) 3.5245 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,2) -108.0554 calculate D2E/DX2 analytically ! ! D48 D(2,18,19,1) -0.4027 calculate D2E/DX2 analytically ! ! D49 D(2,18,19,9) 178.7291 calculate D2E/DX2 analytically ! ! D50 D(12,18,19,1) 179.6136 calculate D2E/DX2 analytically ! ! D51 D(12,18,19,9) -1.2546 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 -1.186054 0.116719 0.632121 2 6 0 -0.900780 1.272502 -1.749144 3 6 0 -1.539047 1.567707 0.565477 4 1 0 -1.897519 2.053509 1.464956 5 6 0 -1.376489 2.170850 -0.623704 6 1 0 -1.578416 3.209905 -0.837062 7 1 0 -0.815612 1.765204 -2.737729 8 1 0 -1.318831 -0.337652 1.629373 9 6 0 1.184552 -0.800106 0.589240 10 1 0 2.143473 -0.940904 0.110523 11 1 0 1.117523 -1.299454 1.545252 12 6 0 1.513199 0.457043 -1.933662 13 1 0 1.692032 0.899954 -2.904247 14 1 0 2.372872 -0.078187 -1.550952 15 16 0 -2.333492 -0.698531 -0.618801 16 8 0 -1.939312 0.286945 -1.950980 17 8 0 -1.857237 -2.060426 -0.811558 18 6 0 0.349463 0.552226 -1.288066 19 6 0 0.179038 -0.101999 0.053871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.662263 0.000000 3 C 1.494795 2.419091 0.000000 4 H 2.225074 3.454548 1.083314 0.000000 5 C 2.415123 1.516556 1.343264 2.155863 0.000000 6 H 3.446774 2.246022 2.159972 2.595836 1.079783 7 H 3.769698 1.107839 3.387260 4.349277 2.224462 8 H 1.103899 3.765866 2.193346 2.465678 3.372279 9 C 2.542082 3.756642 3.609029 4.290590 4.105696 10 H 3.532192 4.198214 4.478957 5.208705 4.755232 11 H 2.854088 4.641288 4.029632 4.509910 4.792439 12 C 3.739657 2.554666 4.098228 5.072702 3.606025 13 H 4.626310 2.862819 4.787980 5.771093 4.028880 14 H 4.179684 3.546892 4.742505 5.645890 4.469415 15 S 1.883097 2.686133 2.677591 3.479345 3.024768 16 O 2.696069 1.445893 2.851862 3.845922 2.372241 17 O 2.697157 3.591975 3.893690 4.701978 4.262640 18 C 2.496918 1.514761 2.834307 3.857709 2.457689 19 C 1.498562 2.511200 2.449791 3.308998 2.836303 6 7 8 9 10 6 H 0.000000 7 H 2.506306 0.000000 8 H 4.328493 4.873070 0.000000 9 C 5.074300 4.652976 2.750031 0.000000 10 H 5.655050 4.918510 3.828625 1.080982 0.000000 11 H 5.768693 5.610086 2.620679 1.080648 1.799883 12 C 4.282390 2.789474 4.620298 2.837863 2.555424 13 H 4.506103 2.657944 5.581280 3.918187 3.561095 14 H 5.189785 3.869491 4.879597 2.552194 1.886108 15 S 3.986684 3.586614 2.492801 3.721064 4.542452 16 O 3.148771 2.016662 3.687010 4.170482 4.735666 17 O 5.277763 4.408011 3.035782 3.578145 4.255495 18 C 3.314119 2.220414 3.476571 2.459767 2.721021 19 C 3.853715 3.502686 2.186630 1.336050 2.136813 11 12 13 14 15 11 H 0.000000 12 C 3.917229 0.000000 13 H 4.996549 1.081752 0.000000 14 H 3.557228 1.082578 1.803250 0.000000 15 S 4.117492 4.226256 4.897271 4.837726 0.000000 16 O 4.907600 3.456742 3.804097 4.346064 1.703303 17 O 3.870765 4.353918 5.073510 4.729671 1.455587 18 C 3.470782 1.334216 2.129659 2.135582 3.034890 19 C 2.130462 2.458211 3.470378 2.718259 2.668548 16 17 18 19 16 O 0.000000 17 O 2.610588 0.000000 18 C 2.397565 3.452902 0.000000 19 C 2.942467 2.954796 1.502615 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 -0.432875 -0.372370 1.197848 2 6 0 0.352992 1.415700 -0.611257 3 6 0 -0.418241 1.051531 1.652496 4 1 0 -0.735339 1.273537 2.664292 5 6 0 -0.000137 1.962683 0.758433 6 1 0 0.075613 3.026120 0.929595 7 1 0 0.650221 2.178272 -1.357882 8 1 0 -0.767706 -1.090978 1.966017 9 6 0 1.640120 -1.800190 0.842602 10 1 0 2.579014 -2.011436 0.350286 11 1 0 1.361988 -2.562263 1.556527 12 6 0 2.506077 0.116817 -1.062305 13 1 0 2.880026 0.803957 -1.809424 14 1 0 3.170192 -0.720929 -0.891689 15 16 0 -1.615021 -0.379952 -0.267938 16 8 0 -0.867313 0.865293 -1.157623 17 8 0 -1.463875 -1.666213 -0.932332 18 6 0 1.342132 0.282649 -0.431539 19 6 0 0.889237 -0.725104 0.586877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3737108 1.1213934 0.9637222 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.818016013853 -0.703676550930 2.263603832701 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 0.667058598167 2.675285928945 -1.155109163640 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 -0.790361268461 1.987105835675 3.122765554503 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 H4 Shell 4 S 6 bf 13 - 13 -1.389589953606 2.406635814183 5.034783052765 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 C5 Shell 5 SP 6 bf 14 - 17 -0.000259825528 3.708933304338 1.433231015503 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 H6 Shell 6 S 6 bf 18 - 18 0.142887313527 5.718537485961 1.756679898252 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 H7 Shell 7 S 6 bf 19 - 19 1.228738728460 4.116337760561 -2.566024559786 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 H8 Shell 8 S 6 bf 20 - 20 -1.450754125677 -2.061649259553 3.715233739627 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 C9 Shell 9 SP 6 bf 21 - 24 3.099377370511 -3.401866301849 1.592286536758 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 H10 Shell 10 S 6 bf 25 - 25 4.873630574532 -3.801063154250 0.661944532655 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 26 - 26 2.573785235299 -4.841974641484 2.941409649099 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 C12 Shell 12 SP 6 bf 27 - 30 4.735799124737 0.220751638509 -2.007464607992 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 H13 Shell 13 S 6 bf 31 - 31 5.442460485840 1.519259406931 -3.419315636814 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 32 - 32 5.990795388748 -1.362357659287 -1.685048341848 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 33 - 41 -3.051947106775 -0.718004374927 -0.506330185287 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 42 - 45 -1.638984062741 1.635167557258 -2.187589815543 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 46 - 49 -2.766322012900 -3.148686599483 -1.761851852322 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 C18 Shell 18 SP 6 bf 50 - 53 2.536261816457 0.534129999854 -0.815490553213 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 C19 Shell 19 SP 6 bf 54 - 57 1.680414975705 -1.370247757283 1.109036380976 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.0340549196 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: "H:\3rd year lab\Comp\Exercise 3\DA\Additional DA take 2\EXoProdMin2.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=1902523. 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) = -0.291803795550E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9992 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=2.45D-01 Max=2.11D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.35D-02 Max=4.92D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.18D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.31D-03 Max=3.21D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.22D-03 Max=7.84D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.45D-04 Max=1.82D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.64D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.96D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.77D-06 Max=4.49D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.01D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.84D-07 Max=1.39D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.81D-08 Max=4.11D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.61D-09 Max=6.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 92.50 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 -- -1.17297 -1.11301 -1.04189 -1.01397 -0.97756 Alpha occ. eigenvalues -- -0.90056 -0.87166 -0.79782 -0.77711 -0.71181 Alpha occ. eigenvalues -- -0.64832 -0.63717 -0.61209 -0.59808 -0.56052 Alpha occ. eigenvalues -- -0.54913 -0.52875 -0.51487 -0.50429 -0.49366 Alpha occ. eigenvalues -- -0.47281 -0.46829 -0.44982 -0.43091 -0.40864 Alpha occ. eigenvalues -- -0.39840 -0.38869 -0.35961 -0.32199 Alpha virt. eigenvalues -- -0.00929 -0.00113 0.01800 0.03403 0.04046 Alpha virt. eigenvalues -- 0.06224 0.11506 0.11574 0.12767 0.13428 Alpha virt. eigenvalues -- 0.13562 0.14816 0.18227 0.18881 0.20087 Alpha virt. eigenvalues -- 0.20276 0.20352 0.20528 0.20661 0.20894 Alpha virt. eigenvalues -- 0.21084 0.21218 0.22064 0.22516 0.22718 Alpha virt. eigenvalues -- 0.23135 0.23868 0.26673 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17297 -1.11301 -1.04189 -1.01397 -0.97756 1 1 C 1S 0.27847 -0.14456 -0.16458 0.28611 0.24459 2 1PX 0.00134 -0.06949 -0.09199 -0.02074 0.04594 3 1PY 0.03540 -0.08852 0.03997 0.11135 -0.07288 4 1PZ -0.09493 -0.00676 0.00406 0.04966 -0.01696 5 2 C 1S 0.22019 -0.33368 0.13288 -0.13194 -0.30698 6 1PX -0.05710 0.04351 -0.18380 0.00708 -0.12664 7 1PY -0.07856 0.05211 -0.00347 0.09215 -0.05149 8 1PZ 0.04127 -0.04986 -0.06154 0.14159 -0.06439 9 3 C 1S 0.19060 -0.24269 -0.04337 0.43936 -0.06472 10 1PX 0.01613 -0.03735 -0.01947 0.01743 -0.03665 11 1PY -0.03662 -0.00844 0.04866 0.00259 -0.13786 12 1PZ -0.08458 0.09079 -0.01090 -0.06283 0.04806 13 4 H 1S 0.04927 -0.06962 -0.01835 0.17141 -0.01657 14 5 C 1S 0.17338 -0.27849 0.04159 0.28888 -0.28830 15 1PX -0.01138 0.00519 -0.02195 -0.05299 -0.03445 16 1PY -0.08896 0.10051 0.00755 -0.08614 0.00980 17 1PZ -0.02123 0.03190 -0.04926 0.13197 0.04568 18 6 H 1S 0.04156 -0.08246 0.01797 0.10028 -0.12589 19 7 H 1S 0.05641 -0.11078 0.05021 -0.07412 -0.15030 20 8 H 1S 0.08656 -0.03269 -0.07602 0.11292 0.12138 21 9 C 1S 0.06362 -0.07031 -0.32689 -0.13643 0.31075 22 1PX -0.03245 0.01773 0.05577 -0.01423 -0.07920 23 1PY 0.03796 -0.04238 -0.10982 -0.03668 0.06173 24 1PZ -0.01035 0.01178 0.03741 0.04170 0.00588 25 10 H 1S 0.01884 -0.02794 -0.13546 -0.08283 0.09904 26 11 H 1S 0.02096 -0.01925 -0.11168 -0.03506 0.13476 27 12 C 1S 0.04837 -0.10482 -0.26036 -0.32533 -0.23982 28 1PX -0.03663 0.05673 0.07075 0.08896 0.07097 29 1PY 0.00231 -0.01121 0.02206 -0.00192 -0.05802 30 1PZ 0.01894 -0.03087 -0.06860 -0.04659 -0.01341 31 13 H 1S 0.01397 -0.03578 -0.08020 -0.12151 -0.11300 32 14 H 1S 0.01612 -0.03476 -0.12199 -0.13268 -0.06203 33 15 S 1S 0.52531 0.27036 0.06789 0.02120 0.09438 34 1PX 0.17035 -0.02192 0.03475 -0.00310 0.07954 35 1PY -0.11175 -0.26137 0.12961 -0.03066 0.15453 36 1PZ -0.07232 -0.12766 -0.07547 0.11739 0.04031 37 1D 0 -0.01017 -0.00974 -0.00403 0.00889 0.00854 38 1D+1 0.00278 -0.00677 -0.01180 0.01604 0.00289 39 1D-1 0.03038 0.04143 -0.01549 0.00781 -0.03577 40 1D+2 -0.03853 -0.04680 -0.00490 0.00642 0.01562 41 1D-2 0.00685 -0.01374 0.01617 -0.00513 0.01224 42 16 O 1S 0.29753 -0.21750 0.55969 -0.37890 0.31724 43 1PX 0.04479 -0.12304 0.06474 -0.07720 -0.08949 44 1PY -0.08069 -0.07338 -0.00003 0.00448 -0.08758 45 1PZ 0.12107 -0.07813 0.09694 -0.01904 0.03351 46 17 O 1S 0.40184 0.50103 -0.06611 -0.02728 -0.25796 47 1PX 0.00402 -0.02811 0.00369 -0.00087 0.02527 48 1PY 0.21129 0.19342 0.00168 -0.01214 -0.03415 49 1PZ 0.10944 0.10117 -0.02432 0.01703 -0.02053 50 18 C 1S 0.17589 -0.24822 -0.28570 -0.30518 -0.24129 51 1PX -0.07352 0.05546 -0.09917 -0.09570 -0.05246 52 1PY 0.00277 -0.03268 0.11077 0.02968 -0.14055 53 1PZ 0.03193 -0.02303 -0.04368 0.08089 0.09927 54 19 C 1S 0.20647 -0.18193 -0.40222 -0.07532 0.28902 55 1PX -0.06699 0.00129 -0.07395 -0.14026 -0.02330 56 1PY 0.04871 -0.06373 0.04316 0.03559 -0.13742 57 1PZ -0.01540 0.01615 0.00887 0.09710 0.09487 6 7 8 9 10 O O O O O Eigenvalues -- -0.90056 -0.87166 -0.79782 -0.77711 -0.71181 1 1 C 1S -0.22615 -0.26081 -0.23641 0.15026 0.14422 2 1PX 0.10418 -0.03876 -0.01910 -0.20790 0.17102 3 1PY -0.07157 0.10272 -0.02143 -0.10483 -0.20430 4 1PZ -0.00681 0.06798 -0.23668 0.01442 -0.07469 5 2 C 1S 0.26692 -0.27783 -0.04745 0.19695 -0.12342 6 1PX -0.06660 -0.09918 0.10294 -0.01271 -0.16523 7 1PY 0.10241 0.05244 0.00282 0.20140 0.17451 8 1PZ 0.02649 0.04950 0.22582 -0.03158 0.10529 9 3 C 1S -0.11910 0.30554 -0.21386 -0.12510 -0.24272 10 1PX 0.05428 0.00834 0.05280 -0.06091 0.09506 11 1PY 0.13663 0.22678 0.16732 -0.06010 0.05659 12 1PZ -0.04284 0.01253 -0.14698 -0.03089 -0.15732 13 4 H 1S -0.06830 0.17033 -0.16922 -0.06988 -0.21598 14 5 C 1S 0.22553 0.27408 0.20881 0.06883 0.26112 15 1PX 0.03857 -0.09481 0.03971 0.02260 0.03064 16 1PY 0.04821 0.01116 0.05346 0.08979 0.18575 17 1PZ -0.10692 0.22308 -0.04503 -0.16688 -0.07156 18 6 H 1S 0.12115 0.14788 0.12288 0.07041 0.23051 19 7 H 1S 0.13262 -0.13130 -0.08910 0.18216 -0.05127 20 8 H 1S -0.09196 -0.11848 -0.19166 0.15152 0.08191 21 9 C 1S 0.38172 0.24023 -0.01285 0.23197 -0.22946 22 1PX -0.03860 0.06652 0.01056 0.04760 -0.15758 23 1PY 0.02929 -0.02236 0.03240 -0.15792 0.15904 24 1PZ 0.00798 -0.01912 -0.04389 0.06620 -0.01198 25 10 H 1S 0.14419 0.15895 0.00021 0.14367 -0.19357 26 11 H 1S 0.17284 0.10282 -0.03796 0.19094 -0.15945 27 12 C 1S -0.37107 0.24390 -0.13506 0.20024 0.19806 28 1PX 0.03568 0.06085 -0.04998 0.13441 0.17745 29 1PY -0.01946 -0.05088 -0.01604 0.03463 -0.05496 30 1PZ -0.00595 0.00188 0.05473 -0.11062 -0.06229 31 13 H 1S -0.16794 0.10512 -0.10075 0.17766 0.13916 32 14 H 1S -0.14156 0.16335 -0.06905 0.12770 0.16341 33 15 S 1S -0.20820 -0.00154 0.38168 0.27512 -0.14188 34 1PX -0.06653 -0.04865 0.05472 0.01764 0.02373 35 1PY -0.12481 0.06398 0.15647 0.00654 -0.02919 36 1PZ -0.07158 -0.14039 -0.03956 0.15788 0.01532 37 1D 0 -0.01436 -0.00514 -0.00121 0.01071 -0.00366 38 1D+1 -0.00674 -0.01999 -0.00991 0.01726 0.00916 39 1D-1 0.02638 -0.00676 -0.03325 -0.00402 -0.00709 40 1D+2 -0.01233 -0.02121 0.00564 0.00785 0.00114 41 1D-2 -0.01158 0.00923 0.01553 -0.00346 -0.00864 42 16 O 1S -0.02942 0.24432 -0.18822 -0.15111 0.11228 43 1PX 0.14375 -0.15931 -0.22855 0.02623 -0.06293 44 1PY 0.15050 -0.06605 -0.24697 0.05442 0.09931 45 1PZ -0.01771 -0.01147 0.13102 0.06726 -0.02423 46 17 O 1S 0.24683 0.06788 -0.36504 -0.23699 0.10265 47 1PX -0.01525 -0.01795 0.01302 -0.00253 0.02059 48 1PY -0.01078 0.01906 0.12009 0.06371 -0.07239 49 1PZ -0.00545 -0.03348 0.02522 0.08367 -0.01373 50 18 C 1S -0.15298 -0.11599 0.10187 -0.24619 -0.18741 51 1PX -0.17124 0.21190 -0.06843 0.10611 0.09932 52 1PY 0.03515 -0.10409 -0.03581 0.15011 -0.14146 53 1PZ 0.09951 -0.04621 0.10369 -0.17285 0.06962 54 19 C 1S 0.16453 -0.10409 0.06279 -0.24439 0.21382 55 1PX 0.11673 0.19013 0.06166 -0.04273 -0.16263 56 1PY -0.16703 -0.13448 0.04824 -0.21336 0.00874 57 1PZ 0.04957 0.00044 -0.12469 0.13561 0.08826 11 12 13 14 15 O O O O O Eigenvalues -- -0.64832 -0.63717 -0.61209 -0.59808 -0.56052 1 1 C 1S 0.03629 -0.08405 -0.18139 -0.03482 -0.03648 2 1PX 0.00096 -0.17913 0.26629 0.04436 -0.05794 3 1PY -0.24345 -0.03340 0.01490 0.21779 0.09328 4 1PZ 0.15858 -0.10292 -0.15997 0.19412 0.02199 5 2 C 1S 0.00569 0.00045 0.08917 0.16257 -0.04171 6 1PX 0.23362 -0.25032 0.06727 0.07018 -0.11021 7 1PY 0.11263 0.05691 -0.07055 0.34406 0.12704 8 1PZ -0.16429 -0.22307 -0.14971 0.07645 0.03286 9 3 C 1S 0.01055 0.06244 0.12051 0.08062 0.03324 10 1PX -0.03631 -0.13034 0.05875 -0.05164 0.02730 11 1PY 0.11075 0.12395 0.15880 -0.26913 -0.01383 12 1PZ 0.29530 0.12357 0.08828 0.15389 -0.29352 13 4 H 1S 0.20597 0.14786 0.12567 0.11669 -0.18562 14 5 C 1S 0.07183 -0.03276 -0.11740 -0.08898 0.00845 15 1PX 0.06906 -0.12868 -0.02991 0.11344 -0.10821 16 1PY 0.34562 0.09896 -0.16010 -0.03771 -0.29791 17 1PZ 0.11808 0.06987 0.14648 -0.28486 -0.03835 18 6 H 1S 0.26816 0.04640 -0.15253 -0.09255 -0.20968 19 7 H 1S 0.16870 0.07667 0.09632 0.22148 0.00191 20 8 H 1S 0.18838 -0.03941 -0.22142 -0.03662 -0.03810 21 9 C 1S -0.04416 -0.09063 -0.02610 -0.05342 0.00561 22 1PX -0.16592 0.00732 -0.25306 0.03997 -0.25383 23 1PY 0.08435 0.18744 0.12661 0.24664 0.17182 24 1PZ 0.05141 -0.18472 0.07353 -0.11127 0.09443 25 10 H 1S -0.15258 -0.00642 -0.19334 0.00529 -0.22113 26 11 H 1S -0.01009 -0.20660 -0.00535 -0.19748 0.00230 27 12 C 1S -0.08640 -0.02591 0.09134 -0.00311 0.00220 28 1PX -0.24118 -0.00069 0.22882 0.17362 -0.30738 29 1PY 0.14536 -0.18815 0.13348 -0.11161 0.20232 30 1PZ 0.05702 0.07955 -0.27167 0.05288 0.09890 31 13 H 1S -0.06253 -0.12041 0.27859 -0.02678 -0.03584 32 14 H 1S -0.21253 0.08594 0.03035 0.13375 -0.24683 33 15 S 1S 0.05905 0.16852 0.07325 0.07338 0.07454 34 1PX -0.05863 -0.02946 0.00706 -0.13708 -0.15396 35 1PY -0.01987 -0.17971 -0.03851 0.12496 -0.01636 36 1PZ -0.09712 0.22787 -0.13187 -0.19035 0.07445 37 1D 0 0.01095 -0.00809 -0.01399 0.00426 -0.00905 38 1D+1 -0.01216 0.02535 -0.01589 -0.01453 0.01868 39 1D-1 -0.01678 0.03696 0.01682 0.00414 0.01753 40 1D+2 -0.00638 0.00417 0.00274 -0.02336 -0.02449 41 1D-2 -0.00992 -0.02189 -0.00363 0.01629 0.00587 42 16 O 1S 0.13147 -0.07295 -0.09565 -0.00012 0.03848 43 1PX -0.15094 0.30711 0.12409 -0.29275 -0.10558 44 1PY -0.08807 0.28397 -0.08743 -0.00761 0.23302 45 1PZ -0.20859 0.00240 -0.01365 0.02371 0.02969 46 17 O 1S -0.11375 -0.20055 -0.16245 -0.00334 -0.01564 47 1PX -0.02909 -0.02953 -0.00159 -0.09888 -0.13553 48 1PY 0.08920 0.10563 0.17582 0.08681 0.00899 49 1PZ 0.01267 0.21189 0.02323 -0.11845 0.07248 50 18 C 1S 0.13609 -0.03549 -0.16459 -0.11357 0.01273 51 1PX 0.08871 0.02899 -0.16329 0.03743 0.31880 52 1PY 0.08688 -0.26974 0.12731 -0.04273 0.01716 53 1PZ -0.10809 0.04800 -0.04547 0.18085 -0.12965 54 19 C 1S 0.06112 0.09267 0.18165 0.09212 0.00571 55 1PX -0.00429 0.14051 -0.10253 0.20112 0.13811 56 1PY -0.10229 -0.03032 -0.12518 0.02740 -0.20299 57 1PZ 0.07246 -0.18377 0.13963 0.03065 0.13536 16 17 18 19 20 O O O O O Eigenvalues -- -0.54913 -0.52875 -0.51487 -0.50429 -0.49366 1 1 C 1S -0.06140 -0.04908 -0.05449 -0.00717 0.07150 2 1PX -0.22392 -0.02120 0.23168 -0.02967 0.06992 3 1PY -0.08854 -0.23903 0.11836 0.22815 0.29280 4 1PZ 0.00454 0.37410 -0.11479 -0.07517 0.15052 5 2 C 1S 0.05490 0.02377 -0.01151 -0.09607 -0.05975 6 1PX -0.08361 -0.14505 -0.22294 -0.04247 -0.14791 7 1PY -0.09239 -0.28540 0.08729 -0.07356 -0.08935 8 1PZ 0.12400 0.30781 0.06757 0.10471 -0.12304 9 3 C 1S -0.00323 -0.05001 0.01900 -0.01596 -0.00285 10 1PX -0.20925 0.05125 -0.08991 -0.08861 0.01364 11 1PY 0.05746 0.04802 -0.09831 -0.19585 -0.29746 12 1PZ 0.17596 0.11805 0.24484 0.09995 -0.15201 13 4 H 1S 0.17231 0.05348 0.19109 0.05238 -0.16623 14 5 C 1S -0.02158 0.06144 -0.04301 -0.00080 0.04620 15 1PX -0.07453 0.07635 0.00473 0.05354 -0.02656 16 1PY 0.06093 -0.09917 0.15691 0.24635 0.23635 17 1PZ -0.13194 -0.11665 -0.18628 -0.09541 0.01182 18 6 H 1S 0.01126 -0.04873 0.06933 0.17550 0.20891 19 7 H 1S -0.09330 -0.32064 -0.04338 -0.14467 -0.04638 20 8 H 1S 0.05788 0.27817 -0.18555 -0.14267 -0.04956 21 9 C 1S -0.00197 -0.02212 -0.01856 0.05139 0.02539 22 1PX -0.19943 -0.03990 -0.16578 0.09945 0.05478 23 1PY 0.19023 0.05657 -0.28661 0.01096 0.13265 24 1PZ -0.07488 0.06782 0.33419 -0.02126 -0.07585 25 10 H 1S -0.13292 -0.06167 -0.17218 0.06397 0.04335 26 11 H 1S -0.09396 0.00363 0.32273 -0.00704 -0.10582 27 12 C 1S 0.01106 0.02321 0.05603 -0.01541 0.00042 28 1PX -0.02913 0.09001 -0.11568 0.04298 -0.15429 29 1PY 0.07825 -0.03219 -0.10064 0.40806 0.07608 30 1PZ -0.08945 0.00912 0.15436 -0.27285 -0.05997 31 13 H 1S 0.07418 0.01037 -0.12440 0.33353 0.02501 32 14 H 1S -0.06667 0.06649 0.02478 -0.24420 -0.11485 33 15 S 1S -0.01813 -0.01309 0.01851 0.05453 -0.06981 34 1PX 0.18002 -0.20741 0.00192 -0.15987 0.11887 35 1PY 0.23030 -0.13644 0.03161 -0.05630 -0.00718 36 1PZ 0.09114 -0.14616 -0.06044 0.17998 -0.24212 37 1D 0 0.00059 -0.02321 -0.02498 -0.02227 0.02910 38 1D+1 -0.01583 -0.01843 -0.00122 0.03198 -0.02756 39 1D-1 -0.05728 0.03077 0.02302 0.00278 0.07369 40 1D+2 0.02251 -0.04671 -0.01111 -0.02211 0.01932 41 1D-2 0.01916 0.02777 0.00679 0.02117 -0.00165 42 16 O 1S -0.15589 -0.01198 -0.08942 0.08588 -0.13617 43 1PX 0.02992 0.14986 0.02744 -0.06943 0.34841 44 1PY -0.15153 0.01317 0.13623 0.20728 -0.19057 45 1PZ 0.41132 0.14602 0.26403 -0.01930 0.06165 46 17 O 1S 0.24435 -0.16301 -0.01951 0.01167 -0.08375 47 1PX 0.19391 -0.25281 -0.00911 -0.21284 0.10034 48 1PY -0.31081 0.24848 0.07929 -0.11268 0.32474 49 1PZ -0.15877 0.08804 -0.02896 0.18644 -0.23377 50 18 C 1S -0.01844 0.05820 0.03761 0.04504 -0.05608 51 1PX -0.02904 -0.08338 0.15420 -0.10626 0.07592 52 1PY 0.01717 0.07853 -0.14001 0.03089 -0.06305 53 1PZ -0.08935 0.07392 0.00900 0.12703 -0.16425 54 19 C 1S 0.01965 -0.04526 0.01477 0.07140 -0.02298 55 1PX 0.12747 0.11942 -0.18618 0.08089 0.08447 56 1PY -0.24600 -0.00632 0.14695 0.13303 -0.06430 57 1PZ -0.05069 0.06394 0.05436 -0.06427 0.07396 21 22 23 24 25 O O O O O Eigenvalues -- -0.47281 -0.46829 -0.44982 -0.43091 -0.40864 1 1 C 1S -0.02139 0.05704 0.00592 -0.03549 -0.06790 2 1PX 0.08667 0.20654 0.25643 -0.07193 0.09166 3 1PY -0.11956 -0.25616 0.04491 -0.06997 0.02940 4 1PZ -0.03150 -0.02792 -0.10248 0.11997 0.30734 5 2 C 1S -0.01584 0.00429 0.01541 -0.02504 0.00124 6 1PX -0.08900 -0.13483 0.02728 -0.03621 -0.03332 7 1PY 0.14469 0.08817 -0.11329 0.03495 0.13614 8 1PZ 0.21804 -0.11691 0.00540 -0.19992 -0.14270 9 3 C 1S 0.01700 -0.02032 -0.00530 -0.03683 0.02281 10 1PX 0.03496 0.01208 0.18597 0.06634 0.25391 11 1PY 0.05043 0.21138 -0.04210 0.10735 -0.07198 12 1PZ 0.15765 0.02789 0.12763 -0.05558 -0.03709 13 4 H 1S 0.13335 0.04181 0.04409 -0.07079 -0.09973 14 5 C 1S 0.01310 -0.03466 -0.02432 -0.04845 -0.00017 15 1PX 0.09273 -0.14167 0.18359 -0.05420 0.12050 16 1PY -0.15885 -0.06947 0.06781 0.02679 -0.03605 17 1PZ -0.18445 0.07772 0.07342 0.21129 0.12279 18 6 H 1S -0.13641 -0.07519 0.06026 0.01611 -0.00460 19 7 H 1S -0.06688 0.09069 -0.06121 0.11763 0.16887 20 8 H 1S 0.00661 0.09353 -0.14334 0.10580 0.10446 21 9 C 1S 0.00380 -0.01562 0.00856 -0.01113 -0.01797 22 1PX 0.16351 0.29102 0.19814 0.14922 -0.03941 23 1PY -0.00621 -0.06929 0.21305 0.10874 -0.09909 24 1PZ -0.14539 -0.19359 -0.06399 0.33477 0.00860 25 10 H 1S 0.14446 0.24892 0.14465 -0.05169 -0.03677 26 11 H 1S -0.09923 -0.12454 -0.19556 0.08503 0.06730 27 12 C 1S 0.00266 -0.01196 0.01239 -0.01456 -0.00943 28 1PX -0.10100 -0.14602 -0.04103 0.20470 -0.11970 29 1PY 0.21954 0.14587 -0.03903 0.23095 -0.08154 30 1PZ -0.00070 -0.09493 0.24009 0.16663 -0.24664 31 13 H 1S 0.08031 0.07881 -0.16443 0.08181 0.06810 32 14 H 1S -0.16132 -0.14835 0.06377 -0.04061 -0.05714 33 15 S 1S -0.16560 0.06687 0.05305 0.07710 -0.04045 34 1PX 0.30853 -0.16203 -0.01782 0.07232 0.00736 35 1PY -0.16232 0.15005 -0.00578 0.07448 0.00869 36 1PZ -0.05571 -0.13228 0.11878 0.02895 -0.06977 37 1D 0 -0.02473 0.00826 -0.06875 -0.00075 -0.11542 38 1D+1 -0.03672 0.02075 -0.00849 -0.02728 -0.06543 39 1D-1 0.01743 0.01397 -0.06275 -0.00607 -0.08861 40 1D+2 -0.03137 0.00930 -0.02745 0.01030 -0.09695 41 1D-2 -0.09494 0.04457 0.04483 -0.02897 0.03038 42 16 O 1S 0.05086 -0.11229 -0.00305 -0.06389 -0.04784 43 1PX -0.07962 -0.07446 0.10736 0.08608 -0.06283 44 1PY 0.09793 0.14404 -0.10908 0.03992 -0.16653 45 1PZ -0.03789 0.31475 0.19225 0.18283 0.30724 46 17 O 1S -0.11256 0.04194 0.02610 0.02690 -0.01213 47 1PX 0.51835 -0.26844 -0.11191 0.23219 0.04505 48 1PY 0.23128 0.04253 -0.24762 -0.01214 -0.17006 49 1PZ 0.20356 -0.31125 0.30526 -0.05720 0.48415 50 18 C 1S -0.03472 -0.02066 -0.07952 0.02717 -0.00885 51 1PX 0.16012 0.04990 0.20291 0.13753 -0.11237 52 1PY 0.00217 -0.09425 0.28323 0.07607 -0.31661 53 1PZ 0.02731 -0.07973 -0.09847 0.40677 -0.10475 54 19 C 1S -0.00728 0.05546 -0.03359 0.01765 0.00744 55 1PX -0.06570 -0.20981 -0.06195 0.29237 0.05015 56 1PY 0.00953 0.10773 -0.06310 0.32734 0.06040 57 1PZ -0.01089 -0.00555 0.37108 0.18542 -0.16109 26 27 28 29 30 O O O O V Eigenvalues -- -0.39840 -0.38869 -0.35961 -0.32199 -0.00929 1 1 C 1S 0.00083 -0.00217 -0.03233 0.10709 -0.01778 2 1PX 0.02970 -0.12632 0.05789 -0.27283 0.04509 3 1PY 0.08122 0.00900 -0.05302 -0.01379 -0.00393 4 1PZ 0.07179 -0.06386 -0.00589 -0.27909 0.05999 5 2 C 1S 0.00187 -0.02105 0.01577 -0.01613 0.05480 6 1PX 0.12413 -0.07687 -0.04179 0.09735 -0.19762 7 1PY -0.20844 0.02305 -0.01362 0.07395 -0.08940 8 1PZ -0.07238 0.03047 0.07997 0.01300 -0.07782 9 3 C 1S -0.00178 -0.00366 -0.02784 -0.00947 0.00374 10 1PX 0.05914 0.52439 -0.03321 0.04255 0.31885 11 1PY -0.06249 -0.05527 0.06063 0.05073 -0.06422 12 1PZ -0.04951 0.20259 0.04748 0.03858 0.11140 13 4 H 1S -0.07666 0.02372 0.04968 0.03155 -0.00075 14 5 C 1S -0.05586 0.01607 0.04305 -0.02313 0.01960 15 1PX -0.00317 0.57869 -0.02048 0.14624 -0.26836 16 1PY 0.12820 -0.09520 -0.04960 -0.01643 0.02543 17 1PZ 0.20150 0.14277 -0.12679 0.07270 -0.11244 18 6 H 1S 0.10749 -0.01783 -0.03995 -0.01270 0.01173 19 7 H 1S -0.05666 -0.03805 -0.06345 0.06158 -0.05351 20 8 H 1S -0.01272 -0.01055 -0.00868 -0.02749 0.02894 21 9 C 1S 0.01532 0.00825 -0.00383 0.01654 0.01221 22 1PX -0.04347 -0.09093 0.26268 0.10203 0.07115 23 1PY 0.05537 -0.04820 0.24706 0.16057 0.10031 24 1PZ -0.04089 -0.05058 0.35288 0.21031 0.11965 25 10 H 1S -0.00171 -0.04274 0.01591 -0.02878 -0.01680 26 11 H 1S -0.03953 0.02679 -0.01187 0.01014 0.00075 27 12 C 1S -0.01903 0.00810 0.00567 -0.00675 0.00099 28 1PX 0.03333 -0.03145 -0.24069 -0.06522 0.14709 29 1PY -0.16057 0.02559 -0.24765 -0.08997 0.15897 30 1PZ -0.05023 -0.02686 -0.34230 -0.12002 0.21793 31 13 H 1S -0.06506 0.02673 -0.00135 0.00016 -0.00391 32 14 H 1S 0.11429 -0.04123 -0.00208 0.00244 0.00763 33 15 S 1S -0.00204 0.17342 0.16949 -0.34838 0.12138 34 1PX -0.03054 -0.04054 -0.10411 0.41599 0.42028 35 1PY 0.04950 0.05803 0.04528 -0.14321 0.05694 36 1PZ 0.00170 0.12401 0.08008 0.02398 -0.29109 37 1D 0 -0.02466 0.06969 0.02662 0.03300 0.00912 38 1D+1 -0.00193 0.02519 -0.01588 0.09839 0.08867 39 1D-1 0.05541 0.02462 -0.01695 0.06176 -0.05964 40 1D+2 -0.05069 0.09489 0.06653 -0.09990 0.03010 41 1D-2 -0.07764 -0.02443 -0.06125 0.12242 0.00969 42 16 O 1S 0.00379 -0.00330 -0.00265 0.05057 -0.14630 43 1PX -0.37129 0.13216 0.00238 -0.13905 -0.13701 44 1PY 0.56140 0.13764 0.03542 -0.02215 0.19963 45 1PZ 0.28251 -0.05955 -0.24467 0.21713 -0.25390 46 17 O 1S -0.00191 0.03659 0.02145 -0.02066 -0.05051 47 1PX 0.28375 0.04339 0.18193 -0.39766 -0.17709 48 1PY 0.19001 -0.03050 -0.10120 0.23201 -0.23950 49 1PZ -0.02055 -0.34475 -0.08599 -0.01531 0.04222 50 18 C 1S 0.08510 -0.03630 0.00184 -0.01030 0.03920 51 1PX -0.20196 0.04852 -0.16276 -0.03659 -0.14066 52 1PY 0.17688 -0.09624 -0.18007 -0.04897 -0.06218 53 1PZ -0.13754 0.01244 -0.27497 -0.06087 -0.16319 54 19 C 1S -0.03260 -0.03684 0.00758 -0.03081 -0.06644 55 1PX -0.00833 0.04418 0.14481 0.13709 0.01786 56 1PY -0.09941 -0.06365 0.19709 0.05646 -0.08510 57 1PZ 0.04614 -0.12555 0.30295 0.07338 -0.11248 31 32 33 34 35 V V V V V Eigenvalues -- -0.00113 0.01800 0.03403 0.04046 0.06224 1 1 C 1S -0.08575 -0.03645 0.17398 -0.07745 0.08639 2 1PX 0.16450 0.06262 -0.26236 0.12863 -0.12565 3 1PY 0.02843 0.00801 -0.00521 0.03035 0.02140 4 1PZ 0.18633 0.04725 -0.30758 0.16926 -0.13384 5 2 C 1S -0.02651 -0.04268 0.05336 -0.00480 0.03604 6 1PX 0.05203 0.10938 -0.13028 0.00111 -0.08991 7 1PY 0.04925 0.05980 -0.05546 -0.03647 -0.07303 8 1PZ 0.04145 0.03906 -0.04468 -0.03806 -0.06469 9 3 C 1S -0.02948 0.01544 -0.03618 -0.06149 -0.03138 10 1PX 0.19882 0.35408 0.39851 -0.07620 -0.03830 11 1PY 0.02139 -0.06134 -0.01172 0.10773 0.06011 12 1PZ 0.08261 0.11208 0.15023 -0.00060 -0.00757 13 4 H 1S -0.01600 -0.00771 0.04109 0.01285 0.03263 14 5 C 1S -0.02127 0.01362 -0.01600 0.03557 0.02701 15 1PX -0.29285 -0.36639 -0.31019 0.11497 0.08175 16 1PY 0.04648 0.03692 0.04798 -0.02833 -0.02109 17 1PZ -0.05653 -0.14013 -0.09055 -0.03660 -0.03267 18 6 H 1S -0.00881 -0.01064 0.00918 -0.02020 -0.00508 19 7 H 1S -0.00696 0.05475 -0.00171 -0.01577 0.02213 20 8 H 1S -0.00811 -0.04090 0.01355 0.01742 -0.01332 21 9 C 1S -0.00537 0.00134 0.02148 -0.01312 0.00211 22 1PX -0.21284 0.08786 -0.07164 -0.04852 -0.21214 23 1PY -0.22359 0.09100 -0.03079 -0.07542 -0.21046 24 1PZ -0.31524 0.13178 -0.08401 -0.08482 -0.30924 25 10 H 1S -0.00436 -0.00629 -0.00865 0.00926 0.00420 26 11 H 1S 0.00455 0.00235 0.00450 -0.00331 0.00286 27 12 C 1S -0.01244 -0.00901 0.00277 0.00517 0.00866 28 1PX -0.16193 0.13156 -0.08539 0.09457 0.14041 29 1PY -0.20003 0.13074 -0.09040 0.11167 0.16713 30 1PZ -0.27853 0.17939 -0.12381 0.15524 0.23377 31 13 H 1S -0.00037 -0.00420 -0.00129 0.00134 -0.00113 32 14 H 1S 0.01127 0.00743 0.00363 -0.00738 -0.00494 33 15 S 1S 0.10815 -0.06564 -0.16351 -0.03508 -0.03898 34 1PX 0.34158 -0.18708 -0.30303 0.17772 -0.12173 35 1PY -0.13519 -0.24888 0.34247 0.53864 -0.22704 36 1PZ 0.22314 0.45850 -0.15485 0.37880 -0.10812 37 1D 0 0.03589 0.02645 -0.01501 -0.04420 0.04982 38 1D+1 -0.01840 -0.11308 0.06328 -0.05381 0.03083 39 1D-1 -0.01192 -0.01422 0.09636 0.26268 -0.11748 40 1D+2 0.01139 -0.00964 -0.08186 -0.23014 0.05874 41 1D-2 0.05659 0.04427 -0.08304 -0.06136 0.04166 42 16 O 1S 0.02676 0.12525 -0.06168 -0.04577 -0.00712 43 1PX 0.00962 -0.06427 -0.01712 0.02477 -0.14144 44 1PY 0.04419 -0.21887 -0.10523 -0.00194 -0.06284 45 1PZ -0.02648 0.16251 -0.07865 -0.17363 0.04768 46 17 O 1S -0.02709 0.01303 0.08854 0.16095 -0.05096 47 1PX -0.11866 0.07685 0.08610 -0.12670 0.07931 48 1PY -0.05263 0.16908 0.15892 0.28085 -0.06055 49 1PZ -0.14687 -0.17606 0.22183 0.11947 -0.03498 50 18 C 1S 0.03344 0.01960 0.00686 -0.01772 -0.01291 51 1PX 0.10507 -0.12729 0.07403 -0.09533 -0.19223 52 1PY 0.18401 -0.09959 0.11658 -0.15124 -0.22763 53 1PZ 0.19640 -0.17745 0.12301 -0.16309 -0.30015 54 19 C 1S -0.02790 -0.00724 -0.02034 0.02194 0.00415 55 1PX 0.20473 -0.05312 0.06951 0.04073 0.25653 56 1PY 0.15635 -0.07750 0.05961 0.06835 0.28456 57 1PZ 0.21929 -0.13166 0.06355 0.11983 0.40920 36 37 38 39 40 V V V V V Eigenvalues -- 0.11506 0.11574 0.12767 0.13428 0.13562 1 1 C 1S 0.08255 0.03819 -0.14065 -0.16811 0.08502 2 1PX -0.15175 0.21584 -0.11157 -0.14448 0.32472 3 1PY 0.32190 -0.22577 -0.05520 -0.33147 -0.19115 4 1PZ 0.11167 -0.21123 0.03065 -0.01823 -0.20232 5 2 C 1S -0.13694 -0.20255 -0.36513 -0.19902 0.08587 6 1PX 0.17910 0.50657 -0.26180 0.00926 -0.33367 7 1PY 0.43202 0.00225 0.14471 0.25758 0.27657 8 1PZ 0.26915 -0.09643 -0.40481 0.12221 0.23505 9 3 C 1S -0.11731 0.09955 0.05316 0.16776 0.07071 10 1PX 0.05542 0.04260 0.00756 0.01065 -0.10188 11 1PY 0.29922 -0.14971 -0.04673 -0.34271 -0.15665 12 1PZ 0.10026 -0.10864 -0.09352 -0.02859 -0.02520 13 4 H 1S -0.06907 0.10690 0.08486 -0.05087 -0.04736 14 5 C 1S -0.06743 0.09905 0.16997 -0.00945 -0.15782 15 1PX -0.09027 -0.02664 0.16591 -0.06081 -0.00128 16 1PY 0.12503 -0.05693 -0.09141 -0.03572 0.06767 17 1PZ 0.10689 -0.26990 -0.31099 0.08233 0.33175 18 6 H 1S -0.15226 0.03063 -0.02437 0.04816 0.01711 19 7 H 1S -0.09406 -0.07794 -0.02897 0.08097 -0.01329 20 8 H 1S 0.05817 0.07919 0.02723 -0.17019 0.07061 21 9 C 1S 0.02868 -0.01350 0.01300 -0.01091 0.03560 22 1PX -0.04919 0.02304 -0.04237 -0.04914 0.00390 23 1PY 0.04990 -0.03647 0.05488 -0.06866 0.03824 24 1PZ -0.01331 -0.05144 -0.00076 0.01909 -0.05851 25 10 H 1S 0.03273 -0.09043 0.03883 0.09280 -0.11403 26 11 H 1S 0.01614 0.06256 0.02943 -0.12795 0.07770 27 12 C 1S -0.00078 -0.06385 -0.03896 -0.01522 -0.01237 28 1PX 0.02478 0.12744 -0.00943 -0.02725 0.02847 29 1PY 0.07461 0.00229 0.04060 0.01849 0.03960 30 1PZ 0.04458 -0.01827 -0.08063 0.06344 -0.01435 31 13 H 1S -0.05745 -0.01677 -0.10461 0.08536 -0.06063 32 14 H 1S 0.07521 -0.02369 0.15393 0.03335 0.06827 33 15 S 1S 0.04247 0.03776 -0.01318 0.01525 -0.02040 34 1PX 0.00252 -0.00532 0.00344 0.02370 -0.03454 35 1PY 0.06332 0.09753 -0.02097 0.08270 0.02603 36 1PZ -0.15992 -0.12459 0.04239 -0.04845 0.06910 37 1D 0 -0.00566 -0.07652 -0.00110 -0.00756 -0.02849 38 1D+1 0.06948 0.08645 -0.05676 0.02515 -0.03427 39 1D-1 0.10286 0.08054 -0.04755 0.05151 -0.00998 40 1D+2 0.09528 0.06975 -0.04815 0.01843 -0.00498 41 1D-2 -0.02240 -0.06735 0.03740 -0.06249 -0.01910 42 16 O 1S 0.07833 0.07709 -0.03719 0.03109 -0.01723 43 1PX 0.30534 0.26145 -0.03976 0.16728 -0.03229 44 1PY 0.10910 0.16885 -0.05949 0.04462 -0.09517 45 1PZ 0.08522 0.13675 0.02466 0.03697 -0.06878 46 17 O 1S -0.01023 0.00034 0.00164 0.00766 0.01776 47 1PX 0.00553 -0.00595 0.00080 -0.02161 -0.00319 48 1PY -0.06131 -0.03373 0.01688 -0.00921 0.04369 49 1PZ 0.05914 0.04020 -0.02292 0.02634 -0.00224 50 18 C 1S 0.04550 -0.07082 0.14487 0.31030 0.07464 51 1PX -0.15503 0.10997 -0.12155 -0.29735 -0.11351 52 1PY 0.14459 -0.06307 0.45067 -0.12305 0.24630 53 1PZ -0.21615 -0.14734 -0.13200 0.16249 -0.16903 54 19 C 1S 0.12567 -0.07744 0.15404 -0.12236 -0.15433 55 1PX -0.10412 0.31787 -0.07597 -0.14243 0.34984 56 1PY 0.14351 0.05805 0.16753 -0.19134 0.06415 57 1PZ -0.01198 -0.14381 -0.08537 0.35391 -0.22453 41 42 43 44 45 V V V V V Eigenvalues -- 0.14816 0.18227 0.18881 0.20087 0.20276 1 1 C 1S -0.28496 0.13077 -0.33539 -0.02917 -0.12435 2 1PX -0.28436 0.02675 0.03622 0.01649 0.02610 3 1PY -0.23775 0.04475 0.16903 0.07199 0.09217 4 1PZ 0.07155 0.08045 -0.21576 -0.02817 -0.05970 5 2 C 1S 0.19147 -0.28139 -0.13799 0.14763 -0.05135 6 1PX 0.09698 -0.03974 -0.03000 0.09822 -0.06802 7 1PY -0.04244 -0.20312 -0.14917 0.20796 -0.02409 8 1PZ 0.12887 0.14356 0.21919 -0.14288 0.11088 9 3 C 1S 0.12149 -0.40115 0.02853 -0.38459 0.01776 10 1PX -0.00335 -0.12920 0.08715 0.01941 0.00644 11 1PY -0.33537 -0.18382 -0.01448 -0.19637 -0.00394 12 1PZ 0.05450 0.26581 -0.21676 -0.13329 0.00590 13 4 H 1S -0.11160 0.08287 0.18592 0.42801 -0.01972 14 5 C 1S -0.03555 0.32141 -0.22501 0.10329 -0.05485 15 1PX -0.10922 -0.10506 0.00643 -0.09454 -0.00276 16 1PY -0.06925 -0.33376 0.00338 -0.18679 -0.01926 17 1PZ 0.18640 0.19144 -0.06638 0.19889 0.01346 18 6 H 1S 0.11343 0.03058 0.18929 0.06904 0.05550 19 7 H 1S -0.07870 0.45763 0.33178 -0.32929 0.12494 20 8 H 1S -0.08020 -0.13106 0.51779 0.07433 0.18460 21 9 C 1S -0.07945 0.03656 0.01683 0.00263 -0.13742 22 1PX 0.01647 -0.01286 -0.09046 -0.02562 0.12177 23 1PY -0.04418 0.05842 0.07611 0.00722 -0.26575 24 1PZ -0.01691 -0.02761 0.00097 0.01800 0.11439 25 10 H 1S 0.04824 -0.03074 0.08167 0.02629 0.02262 26 11 H 1S 0.07681 0.03985 -0.00244 -0.01956 -0.13030 27 12 C 1S 0.05784 -0.01873 0.08725 0.06360 -0.12930 28 1PX -0.01774 0.01645 -0.18026 -0.15558 0.27812 29 1PY 0.05085 0.01853 0.04421 0.00292 0.02466 30 1PZ -0.00050 -0.02301 0.09052 0.10271 -0.19297 31 13 H 1S -0.10792 -0.03679 0.01724 0.07749 -0.13957 32 14 H 1S 0.00699 0.03212 0.05094 0.02125 -0.00386 33 15 S 1S 0.00580 0.00399 -0.00025 0.02183 0.02715 34 1PX 0.04326 0.00156 0.02256 -0.02616 -0.04340 35 1PY 0.03082 0.00375 -0.01231 -0.00196 0.00338 36 1PZ -0.00117 -0.02133 0.00808 -0.00247 -0.00545 37 1D 0 0.02507 0.02368 -0.07591 -0.09869 0.16992 38 1D+1 -0.02043 0.05538 -0.04605 0.07805 0.31560 39 1D-1 -0.00445 0.08229 0.08601 -0.09808 0.06919 40 1D+2 -0.03072 0.09060 0.10818 -0.25995 -0.22525 41 1D-2 -0.04469 -0.04603 -0.01343 0.32402 0.41922 42 16 O 1S 0.00389 0.00625 0.00615 0.00186 -0.00520 43 1PX 0.00475 0.02925 0.00812 0.04206 0.03355 44 1PY 0.02518 0.02411 0.02347 0.02401 0.00334 45 1PZ -0.02327 0.01958 -0.01720 -0.03590 -0.03790 46 17 O 1S 0.00290 -0.00113 -0.00414 -0.00883 -0.00898 47 1PX -0.02415 -0.00499 -0.01922 0.08119 0.12669 48 1PY -0.00347 -0.01469 -0.01106 0.00031 -0.02597 49 1PZ 0.00066 0.02564 -0.00262 -0.05384 0.00185 50 18 C 1S -0.31193 -0.00604 -0.15776 -0.09369 0.23475 51 1PX 0.16505 0.01973 -0.12080 -0.14024 0.20982 52 1PY 0.08508 0.05757 0.00742 -0.01398 -0.00845 53 1PZ -0.22625 -0.05376 0.05372 0.08808 -0.13904 54 19 C 1S 0.40840 -0.03692 -0.02589 -0.02673 0.21842 55 1PX -0.09421 0.01879 -0.09298 -0.01243 0.08444 56 1PY 0.29152 0.05575 0.07596 -0.01317 -0.21622 57 1PZ -0.06027 -0.06875 0.02507 0.00297 0.07921 46 47 48 49 50 V V V V V Eigenvalues -- 0.20352 0.20528 0.20661 0.20894 0.21084 1 1 C 1S 0.11656 0.09840 0.05749 -0.03321 0.13782 2 1PX -0.06584 0.04535 -0.03344 0.09432 0.03563 3 1PY -0.10241 -0.14278 -0.13315 0.03971 -0.01988 4 1PZ 0.20011 0.12290 0.12078 0.01422 0.02450 5 2 C 1S 0.02217 -0.10266 -0.02519 0.08999 0.05139 6 1PX -0.06668 0.01853 -0.00362 0.01051 0.05471 7 1PY -0.01070 -0.10225 -0.03339 0.12530 -0.03462 8 1PZ 0.11091 0.05835 0.12776 -0.16314 0.00765 9 3 C 1S -0.15568 0.14996 0.06790 -0.00725 0.00762 10 1PX 0.15715 0.01262 0.05154 -0.05492 -0.00496 11 1PY 0.04423 0.08729 0.07759 0.03554 0.08565 12 1PZ -0.46108 -0.02397 -0.13524 0.12447 0.02875 13 4 H 1S 0.52027 -0.09562 0.06039 -0.11594 -0.04165 14 5 C 1S -0.18369 -0.02619 -0.21109 -0.13726 -0.09768 15 1PX 0.02185 0.04435 0.01713 -0.01779 -0.00466 16 1PY 0.11905 0.13677 -0.01893 -0.33558 -0.09530 17 1PZ 0.00363 -0.11185 -0.06590 -0.03623 -0.03730 18 6 H 1S 0.02619 -0.09027 0.18128 0.40371 0.15995 19 7 H 1S 0.07187 0.15257 0.10027 -0.21770 -0.02394 20 8 H 1S -0.28085 -0.20526 -0.19355 0.06143 -0.10883 21 9 C 1S -0.05418 -0.04696 0.19713 0.03993 -0.10745 22 1PX 0.09053 0.09776 -0.22474 -0.07200 -0.24078 23 1PY -0.10874 -0.00494 0.37256 0.08897 -0.02774 24 1PZ 0.02580 -0.05277 -0.11126 -0.00610 0.18453 25 10 H 1S -0.04129 -0.09952 0.06377 0.04025 0.31201 26 11 H 1S -0.01670 0.10836 0.11803 0.01082 -0.12441 27 12 C 1S -0.00207 0.16047 -0.07882 -0.02509 -0.11148 28 1PX 0.07011 -0.36166 0.19570 -0.01865 -0.16431 29 1PY 0.03362 0.07693 -0.07624 -0.01458 0.44005 30 1PZ -0.06845 0.17345 -0.06308 0.02149 -0.21017 31 13 H 1S -0.09088 0.05144 0.00613 0.05306 -0.27972 32 14 H 1S 0.00764 0.12576 -0.11426 0.00766 0.50634 33 15 S 1S -0.01166 0.02628 0.02846 -0.01940 0.00053 34 1PX 0.01958 -0.04344 -0.01744 -0.01531 -0.00216 35 1PY -0.00703 0.01222 0.01607 -0.01388 0.00052 36 1PZ -0.00542 -0.00565 -0.00821 0.02436 -0.00341 37 1D 0 0.26111 0.23647 -0.06291 0.55092 -0.15181 38 1D+1 -0.05283 0.38005 0.15361 0.12632 -0.01295 39 1D-1 0.11703 0.08399 -0.08704 0.30624 -0.08686 40 1D+2 0.18135 -0.17234 -0.25865 0.26725 -0.03760 41 1D-2 -0.20664 0.27057 0.22525 -0.00968 -0.05145 42 16 O 1S 0.00351 0.00354 -0.00342 0.01224 0.00106 43 1PX -0.03198 0.02932 0.05711 -0.07260 0.00655 44 1PY -0.03340 0.00987 0.03262 -0.07294 0.01063 45 1PZ 0.02909 0.00229 -0.04798 0.07410 -0.01147 46 17 O 1S 0.00414 -0.00471 -0.00702 0.00912 -0.00016 47 1PX -0.04905 0.10350 0.06702 0.00886 -0.00961 48 1PY -0.01773 -0.02592 -0.00497 -0.02700 0.01333 49 1PZ 0.06707 0.02203 -0.04416 0.12827 -0.02926 50 18 C 1S 0.03231 -0.29939 0.11791 0.02233 -0.04183 51 1PX 0.05292 -0.27392 0.16473 -0.01731 0.03823 52 1PY 0.02379 0.08495 -0.06391 -0.01417 -0.12160 53 1PZ -0.05748 0.12432 -0.08151 0.02736 0.06086 54 19 C 1S 0.12031 0.03923 -0.28202 -0.09894 -0.06860 55 1PX 0.05770 0.10787 -0.23818 -0.04943 0.09507 56 1PY -0.07452 -0.01556 0.30831 0.04497 -0.02898 57 1PZ -0.00956 -0.08178 -0.06029 -0.02126 -0.04757 51 52 53 54 55 V V V V V Eigenvalues -- 0.21218 0.22064 0.22516 0.22718 0.23135 1 1 C 1S 0.14184 0.05474 -0.05407 0.08368 -0.06916 2 1PX -0.07640 -0.00141 -0.04502 -0.05384 0.00502 3 1PY 0.03891 -0.00190 0.04176 -0.10409 0.00174 4 1PZ 0.06317 0.02274 -0.03403 0.02770 0.09958 5 2 C 1S -0.09127 -0.02396 0.03312 0.01651 0.08197 6 1PX -0.01158 -0.03856 0.00995 -0.01978 -0.07696 7 1PY 0.06409 -0.01564 0.00313 -0.03005 0.02328 8 1PZ 0.03602 0.05261 -0.00093 -0.00348 -0.07806 9 3 C 1S 0.00891 -0.00097 -0.01352 0.03899 -0.01390 10 1PX 0.01231 0.00863 0.00876 0.01301 0.00065 11 1PY 0.18346 0.04016 -0.02255 0.00973 -0.01510 12 1PZ 0.05099 -0.01571 -0.00392 -0.00619 -0.03507 13 4 H 1S -0.07378 0.00838 0.01602 -0.01750 0.03398 14 5 C 1S -0.29105 -0.05095 0.01092 -0.00820 0.00195 15 1PX -0.00272 0.00616 -0.00858 0.00874 0.00976 16 1PY -0.33568 -0.01811 0.00704 0.03159 0.00499 17 1PZ -0.12146 -0.01005 0.02096 -0.01589 0.01651 18 6 H 1S 0.51258 0.05017 -0.01453 -0.01766 -0.00581 19 7 H 1S 0.03602 0.04199 -0.02650 0.00315 -0.07283 20 8 H 1S -0.12479 -0.05004 0.04875 -0.12398 -0.01026 21 9 C 1S -0.01240 -0.22206 -0.26137 0.01789 -0.07052 22 1PX 0.25555 -0.12346 0.26427 -0.04391 0.01910 23 1PY -0.15980 -0.05036 0.23458 -0.03584 0.03669 24 1PZ -0.06059 0.12410 -0.33818 0.04912 -0.03744 25 10 H 1S -0.24852 0.27388 -0.16985 0.03762 0.02787 26 11 H 1S 0.02020 0.01959 0.60312 -0.07228 0.09544 27 12 C 1S 0.10529 -0.44888 -0.22444 -0.00086 0.00666 28 1PX -0.00967 -0.10960 -0.03928 -0.00728 0.03184 29 1PY -0.06751 -0.23055 0.15504 -0.02119 -0.01172 30 1PZ 0.05868 0.24738 -0.08281 0.01861 -0.01785 31 13 H 1S 0.00308 0.62465 0.02461 0.02530 -0.01456 32 14 H 1S -0.09955 0.13431 0.29745 -0.01572 -0.03043 33 15 S 1S 0.00561 0.00075 -0.00061 -0.00546 -0.01936 34 1PX 0.00522 -0.00010 0.00622 0.00101 -0.00105 35 1PY 0.00482 -0.00034 0.00613 0.03428 -0.05766 36 1PZ -0.02449 -0.00278 -0.01506 -0.03403 0.11030 37 1D 0 -0.32611 -0.03293 0.01439 -0.27293 -0.50502 38 1D+1 -0.10995 0.01518 -0.14179 -0.35773 0.67323 39 1D-1 -0.16126 -0.04857 0.03449 0.40023 0.18809 40 1D+2 -0.08821 -0.03543 0.02621 0.41645 0.33780 41 1D-2 -0.03676 -0.05386 0.08936 0.62152 -0.14477 42 16 O 1S -0.00161 -0.00267 -0.00376 -0.01463 0.01371 43 1PX 0.05613 0.00735 -0.00211 -0.05663 -0.11380 44 1PY 0.02875 -0.00309 0.01771 0.04125 -0.14529 45 1PZ -0.02867 -0.00677 -0.01036 -0.05112 0.01751 46 17 O 1S -0.00387 -0.00048 -0.00091 0.00536 0.00527 47 1PX -0.01555 -0.00653 0.00016 0.05762 0.01836 48 1PY 0.01712 0.00357 -0.00628 -0.00883 0.03872 49 1PZ -0.06172 -0.01113 0.00955 0.05752 -0.03657 50 18 C 1S -0.01870 0.01150 0.12120 -0.02706 0.03391 51 1PX -0.11131 0.11737 0.07720 0.00781 0.01476 52 1PY 0.08643 0.09650 -0.11097 0.01843 0.00341 53 1PZ -0.00561 -0.15097 0.02789 -0.01288 0.00579 54 19 C 1S 0.15063 0.11651 0.00363 0.00872 0.02684 55 1PX 0.09477 0.11468 -0.08313 0.03638 -0.03025 56 1PY -0.13666 -0.02480 -0.13599 0.02739 -0.02061 57 1PZ 0.03209 -0.06412 0.15392 -0.02718 0.03002 56 57 V V Eigenvalues -- 0.23868 0.26673 1 1 C 1S 0.06847 0.03906 2 1PX 0.03263 -0.02367 3 1PY 0.00693 -0.00535 4 1PZ -0.01987 -0.04084 5 2 C 1S -0.04642 0.02759 6 1PX -0.00757 -0.03192 7 1PY 0.02583 -0.00064 8 1PZ -0.00559 -0.02846 9 3 C 1S -0.00849 0.00216 10 1PX -0.00474 0.00159 11 1PY 0.02486 0.00462 12 1PZ 0.01886 0.01035 13 4 H 1S -0.01075 -0.00612 14 5 C 1S -0.00156 0.00404 15 1PX 0.00196 0.00196 16 1PY -0.02389 -0.00292 17 1PZ -0.01427 -0.00062 18 6 H 1S 0.01891 -0.00006 19 7 H 1S 0.01806 -0.01397 20 8 H 1S -0.03080 -0.00650 21 9 C 1S -0.47884 0.00020 22 1PX -0.16276 -0.00326 23 1PY 0.12556 -0.00011 24 1PZ 0.03337 0.00149 25 10 H 1S 0.50575 0.00213 26 11 H 1S 0.32683 -0.00152 27 12 C 1S 0.30450 0.00072 28 1PX 0.11524 -0.00002 29 1PY -0.09885 -0.00010 30 1PZ -0.00767 -0.00108 31 13 H 1S -0.17117 -0.00049 32 14 H 1S -0.37174 -0.00060 33 15 S 1S 0.00072 0.06935 34 1PX -0.00465 -0.02515 35 1PY 0.00755 -0.23110 36 1PZ -0.01481 -0.09258 37 1D 0 0.03220 -0.13570 38 1D+1 -0.07108 -0.11875 39 1D-1 -0.02629 0.67763 40 1D+2 -0.02763 -0.48242 41 1D-2 0.00902 -0.23191 42 16 O 1S -0.00123 0.01702 43 1PX 0.01818 -0.05085 44 1PY 0.01300 -0.08286 45 1PZ 0.00132 0.03121 46 17 O 1S 0.00010 -0.13348 47 1PX -0.00267 0.02661 48 1PY -0.00108 -0.31088 49 1PZ 0.00325 -0.14653 50 18 C 1S -0.01805 0.00226 51 1PX -0.12284 -0.00001 52 1PY 0.05560 0.00247 53 1PZ 0.04158 0.00317 54 19 C 1S 0.03082 -0.00652 55 1PX 0.14135 0.00983 56 1PY -0.13819 0.00179 57 1PZ -0.00390 -0.00084 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13184 2 1PX -0.06586 1.08702 3 1PY -0.04272 0.02126 1.05626 4 1PZ -0.01256 0.02975 -0.04577 1.13508 5 2 C 1S -0.03678 0.01446 -0.01796 0.02225 1.09719 6 1PX 0.02591 -0.06778 0.00533 -0.04081 0.08323 7 1PY 0.01265 -0.01521 -0.02504 -0.02803 0.07433 8 1PZ -0.00791 -0.02404 -0.03170 -0.03910 -0.01887 9 3 C 1S 0.23611 0.00885 0.44552 0.14621 0.00170 10 1PX -0.02128 0.18583 -0.02021 0.06104 -0.01781 11 1PY -0.42162 -0.02158 -0.62680 -0.25118 0.00290 12 1PZ -0.14710 0.04018 -0.21376 0.03222 0.00252 13 4 H 1S -0.01802 0.00062 -0.02813 -0.01522 0.04420 14 5 C 1S -0.00246 -0.00173 -0.01080 0.00726 0.23355 15 1PX 0.01481 -0.05134 0.02538 -0.03201 0.09592 16 1PY 0.01137 0.00436 0.02582 0.01885 -0.16416 17 1PZ 0.00230 -0.02078 -0.01640 -0.00014 -0.40525 18 6 H 1S 0.04400 0.00412 0.07673 0.02562 -0.02244 19 7 H 1S 0.01208 -0.00172 0.00509 0.00116 0.55338 20 8 H 1S 0.53826 -0.25073 -0.52654 0.56738 0.01304 21 9 C 1S -0.01375 -0.01617 0.01588 -0.00613 0.01556 22 1PX 0.03383 0.02102 -0.01701 -0.03400 -0.01380 23 1PY -0.00028 -0.03782 -0.00145 -0.01390 0.01822 24 1PZ -0.00582 -0.02388 -0.00801 -0.02898 -0.00852 25 10 H 1S 0.05124 0.07390 -0.02555 -0.02711 0.00565 26 11 H 1S -0.01681 -0.02173 0.00780 0.00812 -0.00703 27 12 C 1S 0.01590 0.02912 -0.00649 -0.01248 -0.01676 28 1PX -0.02185 -0.03718 0.00968 0.01357 0.01706 29 1PY -0.00059 0.00564 -0.00121 -0.00108 -0.03414 30 1PZ 0.01067 0.02230 -0.00734 -0.00857 -0.00685 31 13 H 1S -0.00820 -0.01357 0.00215 0.00868 -0.01742 32 14 H 1S 0.00615 0.00724 -0.00106 -0.00584 0.05393 33 15 S 1S 0.06521 -0.10735 -0.00361 -0.14442 0.04141 34 1PX 0.26282 -0.29407 -0.01126 -0.45341 0.00306 35 1PY -0.02821 0.04789 0.08791 0.05361 0.03646 36 1PZ 0.26293 -0.37276 -0.00871 -0.35204 -0.01499 37 1D 0 0.05857 -0.10551 -0.00903 -0.07221 -0.01087 38 1D+1 0.08036 -0.09249 0.00068 -0.13551 -0.00754 39 1D-1 0.02486 -0.03808 0.04532 -0.04041 0.00506 40 1D+2 0.01736 -0.00376 -0.01322 -0.04872 0.00708 41 1D-2 0.02918 -0.04404 0.01624 -0.05145 0.00289 42 16 O 1S 0.01467 -0.03355 -0.01061 -0.01888 0.07340 43 1PX -0.01545 0.01403 0.01078 0.01271 0.32130 44 1PY 0.02157 -0.02663 0.00989 -0.05978 0.11946 45 1PZ -0.02190 0.02208 -0.00226 0.04810 0.16570 46 17 O 1S 0.00825 -0.01304 0.01582 -0.00338 0.00084 47 1PX -0.09748 0.11470 -0.00228 0.16079 0.00177 48 1PY 0.01805 -0.02679 0.01469 0.00898 -0.00064 49 1PZ -0.09221 0.12144 0.01989 0.12744 -0.01200 50 18 C 1S -0.01364 -0.02482 -0.00049 0.01848 0.24968 51 1PX 0.00620 0.01287 -0.01035 -0.00321 -0.27785 52 1PY 0.01754 0.02666 0.00232 -0.03190 0.32741 53 1PZ -0.01486 -0.03324 0.00416 0.01723 -0.06471 54 19 C 1S 0.24593 0.43621 -0.11418 -0.18873 -0.00865 55 1PX -0.38248 -0.49061 0.18202 0.29476 -0.00847 56 1PY 0.08464 0.16398 0.06295 -0.02862 -0.01190 57 1PZ 0.17702 0.33576 -0.06213 0.00769 0.00927 6 7 8 9 10 6 1PX 0.81880 7 1PY -0.03726 0.96331 8 1PZ -0.07316 -0.08340 0.95917 9 3 C 1S -0.00315 0.00187 -0.00673 1.10989 10 1PX 0.01441 0.01664 -0.00488 -0.02672 0.99231 11 1PY 0.00240 0.00085 -0.02086 0.01755 -0.00179 12 1PZ 0.01015 0.02744 0.02065 0.07090 -0.02385 13 4 H 1S -0.01461 0.02967 0.07435 0.58141 -0.23416 14 5 C 1S -0.11572 0.16374 0.41649 0.32055 0.16193 15 1PX 0.12093 0.07729 0.20619 -0.16036 0.79168 16 1PY 0.05826 -0.01625 -0.23456 -0.34263 -0.24721 17 1PZ 0.19938 -0.25716 -0.54453 0.33850 0.40077 18 6 H 1S 0.01332 -0.00198 -0.01861 -0.01678 -0.00914 19 7 H 1S 0.21626 0.55512 -0.53931 0.03552 0.02107 20 8 H 1S -0.00321 -0.00089 0.00379 -0.00434 0.00417 21 9 C 1S 0.02265 -0.02253 0.00503 0.01476 -0.00763 22 1PX -0.01375 0.01914 -0.00224 -0.03357 0.00119 23 1PY 0.03553 -0.02390 0.00598 -0.00866 -0.02373 24 1PZ 0.00042 0.00954 0.00128 -0.03479 -0.01976 25 10 H 1S 0.00307 -0.00835 0.00109 -0.00329 0.00522 26 11 H 1S -0.00964 0.01104 -0.00292 0.00162 0.00060 27 12 C 1S -0.01117 0.00585 0.00792 0.00376 0.00625 28 1PX 0.02890 -0.02292 0.00483 -0.00737 -0.03112 29 1PY 0.00330 0.02270 -0.00140 -0.00163 -0.01629 30 1PZ 0.01857 0.01537 -0.00030 0.00084 -0.02556 31 13 H 1S -0.01614 0.01762 -0.00161 -0.00165 0.00367 32 14 H 1S 0.05357 -0.05987 0.00381 -0.00105 -0.01184 33 15 S 1S -0.07468 -0.03099 -0.04366 -0.00803 0.03353 34 1PX 0.04821 0.04268 0.01215 0.00545 -0.02635 35 1PY -0.00720 0.00307 -0.01854 0.02558 -0.02419 36 1PZ -0.03942 -0.03814 0.00605 0.00745 -0.01173 37 1D 0 0.01785 0.00798 0.00641 -0.00255 -0.01278 38 1D+1 0.01254 0.01099 0.00550 -0.00117 -0.01406 39 1D-1 -0.03112 -0.02119 -0.00861 0.01686 -0.01046 40 1D+2 -0.03187 -0.02164 -0.00982 -0.01119 0.01325 41 1D-2 0.00682 0.00440 0.00193 0.00404 -0.00432 42 16 O 1S -0.24155 -0.11877 -0.09836 -0.00541 0.01826 43 1PX -0.51751 -0.33977 -0.27586 -0.00516 0.07009 44 1PY -0.25795 0.02456 -0.08598 -0.00262 0.04181 45 1PZ -0.33563 -0.14694 0.00256 -0.02448 0.07674 46 17 O 1S 0.00195 -0.00067 0.00246 0.00994 -0.00980 47 1PX -0.03345 -0.02056 -0.00965 -0.00043 0.02627 48 1PY -0.02251 -0.01376 0.00519 0.01896 -0.01294 49 1PZ 0.05159 0.02761 0.01485 0.02299 -0.00931 50 18 C 1S 0.30592 -0.37025 0.05102 -0.01600 -0.04357 51 1PX -0.20489 0.37862 -0.02703 0.00797 0.04241 52 1PY 0.39974 -0.33892 0.08085 -0.00291 -0.05386 53 1PZ -0.05049 0.10642 0.10381 -0.01044 0.00986 54 19 C 1S -0.02267 0.01465 -0.01118 -0.00187 0.00888 55 1PX 0.00606 0.02367 -0.00746 -0.00014 -0.00821 56 1PY -0.02827 0.01714 -0.00445 0.00370 0.03271 57 1PZ 0.02137 -0.02465 0.00854 0.00481 0.02137 11 12 13 14 15 11 1PY 0.94839 12 1PZ 0.00861 1.04548 13 4 H 1S 0.16017 0.73679 0.85007 14 5 C 1S 0.34342 -0.33644 -0.01636 1.12945 15 1PX -0.24829 0.40275 0.01063 0.01368 1.03290 16 1PY -0.19629 0.28299 0.01530 0.06738 0.00109 17 1PZ 0.32494 -0.11728 -0.01287 -0.01425 0.01011 18 6 H 1S -0.00182 0.01281 -0.00833 0.58198 0.05354 19 7 H 1S 0.02935 -0.02977 -0.01422 -0.01999 -0.00982 20 8 H 1S -0.00152 0.00516 -0.01274 0.03710 -0.02250 21 9 C 1S -0.02079 -0.01189 -0.00324 0.00249 0.01046 22 1PX 0.05161 0.01805 0.01247 -0.00491 -0.02361 23 1PY 0.01842 -0.00404 0.00434 0.00129 0.00288 24 1PZ 0.05853 0.01242 0.01189 -0.00536 -0.01315 25 10 H 1S 0.00461 0.00475 0.00578 -0.00106 -0.01508 26 11 H 1S -0.00241 -0.00163 -0.00172 -0.00121 0.00440 27 12 C 1S -0.00309 0.00010 0.00358 0.01568 -0.00029 28 1PX 0.00740 -0.00712 -0.00736 -0.03743 -0.01221 29 1PY 0.00354 -0.00551 -0.00254 -0.01644 -0.02350 30 1PZ 0.00380 -0.01043 -0.00319 -0.02241 -0.02719 31 13 H 1S 0.00147 0.00194 0.00023 0.00287 0.00145 32 14 H 1S 0.00134 -0.00298 -0.00025 -0.00635 0.00064 33 15 S 1S 0.00418 0.01757 0.01437 0.00045 0.01236 34 1PX 0.01672 -0.00701 0.02866 -0.01395 0.08900 35 1PY -0.02824 -0.03858 -0.01277 -0.00871 -0.06451 36 1PZ -0.00582 -0.00271 0.02265 -0.00510 0.08468 37 1D 0 0.00313 -0.00097 0.00606 0.00600 0.02785 38 1D+1 0.00402 -0.00727 0.00516 -0.00469 0.02211 39 1D-1 -0.02788 -0.01701 -0.00483 -0.00334 -0.00129 40 1D+2 0.01116 0.01468 0.00871 0.00979 0.02187 41 1D-2 -0.00563 -0.00519 0.00139 -0.00545 0.01453 42 16 O 1S -0.00109 0.01284 0.00624 0.00832 0.03907 43 1PX -0.01845 0.03195 0.00407 0.01761 0.00738 44 1PY 0.00373 0.01507 -0.00082 -0.03321 -0.01363 45 1PZ 0.00397 0.03879 -0.00228 -0.06170 -0.03542 46 17 O 1S -0.01151 -0.01136 -0.00315 -0.00209 -0.00875 47 1PX -0.01255 0.00961 -0.01156 0.00468 -0.04147 48 1PY -0.02595 -0.01617 -0.00737 -0.00358 -0.01186 49 1PZ -0.02981 -0.02016 -0.01679 0.00034 -0.05633 50 18 C 1S 0.01228 -0.00569 0.00328 -0.01140 -0.00085 51 1PX -0.00324 0.00981 -0.00081 0.00936 0.00560 52 1PY 0.00434 -0.01528 0.00164 -0.01011 0.02125 53 1PZ 0.01527 0.00630 0.00484 0.00615 0.02910 54 19 C 1S 0.00043 0.00785 0.02577 -0.01503 -0.05010 55 1PX -0.00802 -0.01509 -0.03710 0.00372 0.06423 56 1PY -0.01227 -0.00445 0.00374 -0.01100 -0.02201 57 1PZ -0.01223 0.00038 0.00782 -0.00047 -0.03736 16 17 18 19 20 16 1PY 1.07627 17 1PZ 0.01587 1.00993 18 6 H 1S 0.77477 0.12632 0.83582 19 7 H 1S 0.01225 0.02678 -0.00731 0.85011 20 8 H 1S -0.03174 0.02879 -0.00969 0.00887 0.82019 21 9 C 1S -0.00235 0.00240 0.00341 -0.00622 -0.00968 22 1PX 0.00455 -0.00778 -0.00642 0.00383 0.00202 23 1PY -0.00183 0.00087 -0.00056 -0.00722 -0.01353 24 1PZ 0.00327 -0.00401 -0.00616 0.00471 -0.00120 25 10 H 1S 0.00318 -0.00477 0.00064 -0.00415 0.00598 26 11 H 1S -0.00004 0.00262 0.00010 0.00966 0.01341 27 12 C 1S -0.01009 -0.02491 -0.00327 -0.00787 -0.00489 28 1PX 0.02200 0.05616 0.00934 0.00790 0.00471 29 1PY 0.01207 0.01976 0.00274 0.00414 0.00031 30 1PZ 0.01447 0.02742 0.00536 -0.00208 -0.00524 31 13 H 1S -0.00291 -0.00381 -0.00212 0.01472 0.00904 32 14 H 1S 0.00516 0.01175 0.00667 0.00056 -0.00311 33 15 S 1S -0.00301 -0.00228 0.00482 0.01502 -0.00071 34 1PX -0.00524 0.03396 -0.00063 0.06573 -0.02999 35 1PY 0.00648 0.00346 0.00820 0.05303 -0.02496 36 1PZ -0.00119 0.03569 0.00957 -0.05568 0.01861 37 1D 0 -0.00515 -0.00405 -0.00217 -0.00670 0.01531 38 1D+1 -0.00072 0.00917 -0.00035 0.00014 -0.01362 39 1D-1 0.00529 0.00621 0.00696 -0.01915 -0.02337 40 1D+2 -0.00589 -0.01422 -0.00198 -0.01949 -0.01041 41 1D-2 0.00127 0.00907 0.00162 0.01802 -0.00854 42 16 O 1S -0.00298 -0.00528 0.01040 -0.01067 0.01080 43 1PX 0.00505 -0.01695 0.02687 -0.01482 -0.00767 44 1PY 0.01238 0.04153 0.00964 0.00217 -0.03251 45 1PZ 0.03104 0.07599 0.02943 -0.00433 0.03338 46 17 O 1S 0.00202 0.00417 0.00252 0.00203 -0.00028 47 1PX 0.00345 -0.01623 0.00170 -0.02707 0.01603 48 1PY 0.00517 0.01215 0.00606 -0.02350 0.01341 49 1PZ 0.00438 -0.01386 -0.00005 0.02495 -0.01434 50 18 C 1S 0.01058 0.02227 0.02818 -0.01564 0.03869 51 1PX -0.01194 -0.02539 -0.02945 0.02148 -0.01958 52 1PY 0.00615 0.02924 0.02722 -0.01913 -0.03839 53 1PZ -0.02328 -0.00374 -0.01072 -0.00256 0.03693 54 19 C 1S 0.01684 -0.01154 0.00697 0.03606 0.00324 55 1PX -0.01356 0.03162 -0.00351 0.01832 -0.00200 56 1PY 0.00798 0.00454 0.00659 0.03799 -0.00618 57 1PZ 0.00676 -0.01222 0.00283 -0.03984 0.01214 21 22 23 24 25 21 9 C 1S 1.12061 22 1PX 0.04149 1.09509 23 1PY -0.05049 0.02869 1.05013 24 1PZ 0.01425 -0.04885 -0.02122 1.09942 25 10 H 1S 0.55752 0.69494 -0.12623 -0.38314 0.83545 26 11 H 1S 0.55282 -0.23158 -0.55594 0.54279 0.00764 27 12 C 1S -0.02604 -0.02393 -0.00173 0.01449 -0.00019 28 1PX -0.01285 -0.07245 -0.04924 -0.06563 -0.00079 29 1PY 0.02211 -0.03237 -0.06856 -0.09983 -0.01206 30 1PZ -0.00959 -0.08511 -0.08360 -0.11817 0.01156 31 13 H 1S 0.00983 0.00821 -0.00035 -0.00402 -0.00145 32 14 H 1S 0.00118 0.00944 0.01056 -0.01129 0.06150 33 15 S 1S 0.00327 0.00009 0.00503 0.00254 0.00179 34 1PX 0.01330 0.04229 0.06127 0.07120 -0.00353 35 1PY 0.00008 -0.00836 -0.00887 -0.01043 -0.00037 36 1PZ 0.01603 0.02242 0.05789 0.05372 -0.00793 37 1D 0 0.00447 0.00629 0.01640 0.01604 -0.00389 38 1D+1 0.00325 0.00813 0.01064 0.01168 0.00101 39 1D-1 0.00486 0.00038 0.00994 0.00794 -0.00305 40 1D+2 -0.00235 0.00050 -0.00753 -0.00542 0.00353 41 1D-2 0.00264 0.00459 0.00869 0.00994 -0.00228 42 16 O 1S 0.00337 0.00006 0.00866 0.00429 -0.00144 43 1PX 0.00041 -0.00019 0.00147 0.00070 -0.00337 44 1PY 0.00243 -0.00414 -0.00205 -0.00536 0.00340 45 1PZ 0.00351 -0.00590 0.00432 -0.00419 -0.00320 46 17 O 1S 0.00119 0.00067 0.00440 0.00340 -0.00089 47 1PX -0.00371 -0.01051 -0.01214 -0.01596 0.00051 48 1PY 0.00446 0.00547 0.01754 0.01540 -0.00443 49 1PZ -0.00556 -0.00909 -0.01870 -0.01805 0.00150 50 18 C 1S -0.01241 -0.00391 -0.02124 0.01875 -0.01908 51 1PX 0.00245 0.00202 0.01814 -0.01132 0.00676 52 1PY 0.01144 0.00047 0.01849 -0.00526 0.02199 53 1PZ -0.00984 0.00402 -0.02091 0.01822 -0.01971 54 19 C 1S 0.33786 -0.29957 0.42627 -0.10168 -0.01250 55 1PX 0.27176 0.10852 0.51566 0.20261 0.01194 56 1PY -0.40005 0.53354 -0.13176 0.40922 0.01073 57 1PZ 0.10402 0.19346 0.41721 0.52967 -0.02012 26 27 28 29 30 26 11 H 1S 0.84078 27 12 C 1S 0.01046 1.12172 28 1PX 0.00421 0.06144 1.03281 29 1PY -0.00669 -0.01029 -0.02148 1.11120 30 1PZ 0.00350 -0.02982 0.00371 -0.06182 1.04701 31 13 H 1S 0.00535 0.55283 0.25784 0.53263 -0.55563 32 14 H 1S -0.00207 0.55690 0.47187 -0.63381 0.15098 33 15 S 1S -0.00004 0.00488 -0.00189 0.00739 0.01117 34 1PX 0.00414 0.00344 -0.01171 -0.00279 -0.00272 35 1PY 0.00041 -0.00158 0.00012 -0.00493 -0.00364 36 1PZ 0.00058 0.00190 0.00257 0.00523 0.00613 37 1D 0 0.00095 -0.00056 0.00037 -0.00026 -0.00081 38 1D+1 -0.00028 0.00029 -0.00259 -0.00288 -0.00275 39 1D-1 0.00071 0.00023 0.00335 0.00268 0.00381 40 1D+2 -0.00057 0.00308 -0.00012 0.00578 0.00724 41 1D-2 0.00106 0.00064 -0.00113 0.00084 0.00104 42 16 O 1S -0.00103 0.00483 0.00543 0.01350 0.01887 43 1PX 0.00029 0.02069 0.02498 0.06013 0.08646 44 1PY -0.00138 0.00013 -0.00637 -0.00624 -0.01014 45 1PZ -0.00161 0.01144 0.00927 0.02760 0.03794 46 17 O 1S 0.00029 -0.00075 0.00091 -0.00111 -0.00109 47 1PX -0.00052 -0.00041 0.00852 0.00740 0.00963 48 1PY -0.00029 -0.00135 0.00715 0.00316 0.00440 49 1PZ 0.00078 -0.00365 -0.00163 -0.00892 -0.01156 50 18 C 1S 0.05403 0.33686 -0.46085 0.06517 0.24819 51 1PX -0.02121 0.43164 -0.23850 0.27618 0.57474 52 1PY -0.05552 -0.05230 0.26134 0.35120 0.26800 53 1PZ 0.05366 -0.23815 0.58631 0.26180 0.39301 54 19 C 1S -0.00601 -0.01174 0.01443 0.01963 -0.01361 55 1PX -0.02205 -0.00423 -0.00326 -0.00302 0.00010 56 1PY -0.00038 -0.00695 0.01813 0.01616 -0.01479 57 1PZ 0.00984 0.00667 -0.00763 -0.00642 0.01437 31 32 33 34 35 31 13 H 1S 0.84547 32 14 H 1S 0.00367 0.83736 33 15 S 1S 0.00039 -0.00245 1.85440 34 1PX 0.00040 -0.00559 -0.28889 1.04634 35 1PY -0.00095 0.00297 0.12746 -0.10138 0.75258 36 1PZ -0.00086 -0.00016 0.09771 0.01055 -0.00429 37 1D 0 0.00034 -0.00081 0.00797 0.02534 0.03113 38 1D+1 -0.00137 0.00107 -0.03521 0.03594 -0.03555 39 1D-1 -0.00064 0.00121 -0.02724 0.02739 -0.12370 40 1D+2 0.00070 -0.00232 0.08257 -0.07362 0.11031 41 1D-2 0.00052 -0.00214 -0.06218 0.03518 0.02383 42 16 O 1S -0.00050 0.00100 0.00583 0.12714 0.15465 43 1PX 0.00491 -0.01458 -0.05624 0.02705 -0.24921 44 1PY -0.00338 0.00783 -0.15673 -0.37090 -0.18922 45 1PZ 0.00069 -0.00317 0.03968 0.31163 0.35152 46 17 O 1S -0.00034 0.00114 0.07825 0.04230 -0.31416 47 1PX -0.00004 0.00236 0.08240 0.40900 0.15015 48 1PY -0.00103 0.00337 0.21498 0.26604 -0.46608 49 1PZ -0.00023 0.00246 0.09726 0.07319 -0.51978 50 18 C 1S -0.00710 -0.00850 -0.00861 -0.02698 0.00565 51 1PX -0.01585 -0.00710 0.00348 0.02041 -0.01647 52 1PY 0.01324 -0.01460 -0.01226 -0.02834 0.00197 53 1PZ -0.00405 0.01182 -0.00217 -0.00147 -0.01057 54 19 C 1S 0.05461 -0.02020 0.01110 0.01314 0.00012 55 1PX 0.02645 -0.01090 -0.00815 -0.03089 0.00895 56 1PY 0.05196 -0.01921 0.01213 -0.00380 0.01121 57 1PZ -0.05374 0.02114 0.01782 -0.04274 0.00923 36 37 38 39 40 36 1PZ 0.80367 37 1D 0 0.02026 0.05941 38 1D+1 0.08667 0.02613 0.04561 39 1D-1 -0.05661 0.02972 0.02535 0.07737 40 1D+2 0.07814 0.04817 -0.00089 -0.00745 0.09375 41 1D-2 -0.01985 -0.00453 0.02851 -0.01049 -0.03463 42 16 O 1S -0.14667 -0.00406 -0.00030 -0.04200 -0.04318 43 1PX 0.12838 0.02990 -0.01910 0.04504 0.13433 44 1PY 0.37858 0.00561 0.08490 0.16058 -0.01388 45 1PZ -0.10214 -0.13064 -0.00983 -0.03339 -0.17048 46 17 O 1S -0.16626 -0.01563 -0.00272 0.04870 -0.05604 47 1PX 0.02475 -0.01946 -0.16629 -0.04503 0.10938 48 1PY -0.54999 0.05569 0.02510 0.25856 -0.11148 49 1PZ 0.23277 -0.25406 -0.06456 -0.12127 -0.24535 50 18 C 1S 0.00160 -0.00299 -0.00066 0.00476 -0.00772 51 1PX 0.01375 0.00533 0.00170 -0.00233 0.00617 52 1PY 0.02725 -0.00002 0.00832 0.01196 -0.01068 53 1PZ 0.01440 0.00355 -0.00210 0.00110 0.00150 54 19 C 1S -0.01828 -0.01313 0.00379 -0.00806 0.01371 55 1PX 0.02595 0.01841 -0.01650 0.01107 -0.02412 56 1PY -0.00847 -0.00592 -0.00270 -0.00325 0.00475 57 1PZ 0.00087 -0.00817 -0.00565 -0.00319 0.00237 41 42 43 44 45 41 1D-2 0.08776 42 16 O 1S 0.02935 1.88098 43 1PX 0.00201 -0.12367 1.45465 44 1PY -0.14876 0.05278 -0.23813 1.59842 45 1PZ 0.14661 -0.18146 -0.13954 0.12090 1.63911 46 17 O 1S -0.00366 0.01440 -0.03344 0.02809 0.05173 47 1PX -0.32628 -0.06166 -0.01247 0.13998 -0.13366 48 1PY -0.03632 -0.03675 -0.03228 0.19387 -0.00441 49 1PZ 0.01209 0.08665 -0.06407 -0.07908 0.10850 50 18 C 1S -0.01033 0.01020 -0.05221 0.04812 -0.00130 51 1PX 0.00940 0.00170 0.02998 -0.02281 0.00452 52 1PY -0.00882 0.02927 -0.05837 0.05745 0.00857 53 1PZ 0.00126 0.01000 -0.00115 0.00267 0.00282 54 19 C 1S -0.00396 -0.01014 -0.01510 0.01281 -0.02524 55 1PX 0.00763 0.00907 0.02189 -0.01518 0.02004 56 1PY 0.00020 -0.00608 0.00129 0.00481 -0.01329 57 1PZ -0.00481 0.00293 0.01188 0.01042 0.00298 46 47 48 49 50 46 17 O 1S 1.88295 47 1PX 0.01986 1.74459 48 1PY -0.24229 -0.04223 1.38958 49 1PZ -0.12350 0.01979 -0.13946 1.63329 50 18 C 1S 0.00335 0.01135 0.01286 0.00668 1.11236 51 1PX -0.00331 -0.01216 -0.00952 -0.00968 -0.02658 52 1PY 0.00598 0.01036 0.02384 0.00181 0.01356 53 1PZ 0.00002 -0.00109 0.00167 -0.00268 0.00790 54 19 C 1S -0.00446 -0.01546 -0.02080 -0.00079 0.26185 55 1PX 0.00512 0.01414 0.01880 0.00278 0.13426 56 1PY -0.00064 -0.00828 -0.01127 0.00251 0.31422 57 1PZ -0.00056 0.00189 -0.01125 -0.00055 -0.31000 51 52 53 54 55 51 1PX 0.97822 52 1PY 0.00782 0.98003 53 1PZ 0.00481 0.00644 0.98240 54 19 C 1S -0.14325 -0.30667 0.31611 1.08836 55 1PX 0.05214 -0.12685 0.20686 0.00415 0.92525 56 1PY -0.11854 -0.21974 0.39855 0.00640 0.00668 57 1PZ 0.19842 0.40269 -0.18929 -0.00811 0.02426 56 57 56 1PY 0.95557 57 1PZ 0.00280 0.94683 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13184 2 1PX 0.00000 1.08702 3 1PY 0.00000 0.00000 1.05626 4 1PZ 0.00000 0.00000 0.00000 1.13508 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09719 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.81880 7 1PY 0.00000 0.96331 8 1PZ 0.00000 0.00000 0.95917 9 3 C 1S 0.00000 0.00000 0.00000 1.10989 10 1PX 0.00000 0.00000 0.00000 0.00000 0.99231 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94839 12 1PZ 0.00000 1.04548 13 4 H 1S 0.00000 0.00000 0.85007 14 5 C 1S 0.00000 0.00000 0.00000 1.12945 15 1PX 0.00000 0.00000 0.00000 0.00000 1.03290 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PY 1.07627 17 1PZ 0.00000 1.00993 18 6 H 1S 0.00000 0.00000 0.83582 19 7 H 1S 0.00000 0.00000 0.00000 0.85011 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.82019 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 C 1S 1.12061 22 1PX 0.00000 1.09509 23 1PY 0.00000 0.00000 1.05013 24 1PZ 0.00000 0.00000 0.00000 1.09942 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.83545 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.84078 27 12 C 1S 0.00000 1.12172 28 1PX 0.00000 0.00000 1.03281 29 1PY 0.00000 0.00000 0.00000 1.11120 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.04701 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.84547 32 14 H 1S 0.00000 0.83736 33 15 S 1S 0.00000 0.00000 1.85440 34 1PX 0.00000 0.00000 0.00000 1.04634 35 1PY 0.00000 0.00000 0.00000 0.00000 0.75258 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 38 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 39 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 0.80367 37 1D 0 0.00000 0.05941 38 1D+1 0.00000 0.00000 0.04561 39 1D-1 0.00000 0.00000 0.00000 0.07737 40 1D+2 0.00000 0.00000 0.00000 0.00000 0.09375 41 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 42 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D-2 0.08776 42 16 O 1S 0.00000 1.88098 43 1PX 0.00000 0.00000 1.45465 44 1PY 0.00000 0.00000 0.00000 1.59842 45 1PZ 0.00000 0.00000 0.00000 0.00000 1.63911 46 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 17 O 1S 1.88295 47 1PX 0.00000 1.74459 48 1PY 0.00000 0.00000 1.38958 49 1PZ 0.00000 0.00000 0.00000 1.63329 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 1.11236 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.97822 52 1PY 0.00000 0.98003 53 1PZ 0.00000 0.00000 0.98240 54 19 C 1S 0.00000 0.00000 0.00000 1.08836 55 1PX 0.00000 0.00000 0.00000 0.00000 0.92525 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 0.95557 57 1PZ 0.00000 0.94683 Gross orbital populations: 1 1 1 C 1S 1.13184 2 1PX 1.08702 3 1PY 1.05626 4 1PZ 1.13508 5 2 C 1S 1.09719 6 1PX 0.81880 7 1PY 0.96331 8 1PZ 0.95917 9 3 C 1S 1.10989 10 1PX 0.99231 11 1PY 0.94839 12 1PZ 1.04548 13 4 H 1S 0.85007 14 5 C 1S 1.12945 15 1PX 1.03290 16 1PY 1.07627 17 1PZ 1.00993 18 6 H 1S 0.83582 19 7 H 1S 0.85011 20 8 H 1S 0.82019 21 9 C 1S 1.12061 22 1PX 1.09509 23 1PY 1.05013 24 1PZ 1.09942 25 10 H 1S 0.83545 26 11 H 1S 0.84078 27 12 C 1S 1.12172 28 1PX 1.03281 29 1PY 1.11120 30 1PZ 1.04701 31 13 H 1S 0.84547 32 14 H 1S 0.83736 33 15 S 1S 1.85440 34 1PX 1.04634 35 1PY 0.75258 36 1PZ 0.80367 37 1D 0 0.05941 38 1D+1 0.04561 39 1D-1 0.07737 40 1D+2 0.09375 41 1D-2 0.08776 42 16 O 1S 1.88098 43 1PX 1.45465 44 1PY 1.59842 45 1PZ 1.63911 46 17 O 1S 1.88295 47 1PX 1.74459 48 1PY 1.38958 49 1PZ 1.63329 50 18 C 1S 1.11236 51 1PX 0.97822 52 1PY 0.98003 53 1PZ 0.98240 54 19 C 1S 1.08836 55 1PX 0.92525 56 1PY 0.95557 57 1PZ 0.94683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.410191 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.096060 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.850072 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835817 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.820189 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.365245 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.835446 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.840783 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.312739 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845468 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.837360 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820905 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.573163 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.650411 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.053013 19 C 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 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 C 0.000000 19 C 3.916008 Mulliken charges: 1 1 C -0.410191 2 C 0.161531 3 C -0.096060 4 H 0.149928 5 C -0.248549 6 H 0.164183 7 H 0.149887 8 H 0.179811 9 C -0.365245 10 H 0.164554 11 H 0.159217 12 C -0.312739 13 H 0.154532 14 H 0.162640 15 S 1.179095 16 O -0.573163 17 O -0.650411 18 C -0.053013 19 C 0.083992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.230381 2 C 0.311418 3 C 0.053869 5 C -0.084366 9 C -0.041474 12 C 0.004433 15 S 1.179095 16 O -0.573163 17 O -0.650411 18 C -0.053013 19 C 0.083992 APT charges: 1 1 C -0.549910 2 C 0.375492 3 C -0.052987 4 H 0.173765 5 C -0.363887 6 H 0.202627 7 H 0.108483 8 H 0.173475 9 C -0.472502 10 H 0.175133 11 H 0.203277 12 C -0.390843 13 H 0.198466 14 H 0.169274 15 S 1.414804 16 O -0.776443 17 O -0.714267 18 C -0.054403 19 C 0.180443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.376435 2 C 0.483976 3 C 0.120778 5 C -0.161259 9 C -0.094092 12 C -0.023103 15 S 1.414804 16 O -0.776443 17 O -0.714267 18 C -0.054403 19 C 0.180443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5951 Y= 1.6733 Z= 3.3821 Tot= 3.8200 N-N= 3.530340549196D+02 E-N=-6.341406739463D+02 KE=-3.453698335266D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172975 -0.996820 2 O -1.113015 -0.983080 3 O -1.041893 -0.973085 4 O -1.013969 -0.986153 5 O -0.977562 -0.941375 6 O -0.900558 -0.880866 7 O -0.871657 -0.853226 8 O -0.797822 -0.715283 9 O -0.777107 -0.756405 10 O -0.711811 -0.715878 11 O -0.648324 -0.621243 12 O -0.637166 -0.554448 13 O -0.612085 -0.594232 14 O -0.598076 -0.549558 15 O -0.560516 -0.524196 16 O -0.549133 -0.455043 17 O -0.528755 -0.485941 18 O -0.514874 -0.492793 19 O -0.504289 -0.478964 20 O -0.493663 -0.418733 21 O -0.472814 -0.397331 22 O -0.468293 -0.409212 23 O -0.449816 -0.414956 24 O -0.430910 -0.421341 25 O -0.408639 -0.349186 26 O -0.398399 -0.289827 27 O -0.388686 -0.366943 28 O -0.359607 -0.362194 29 O -0.321991 -0.280177 30 V -0.009290 -0.202439 31 V -0.001126 -0.253584 32 V 0.017997 -0.194975 33 V 0.034029 -0.198725 34 V 0.040460 -0.142762 35 V 0.062240 -0.236649 36 V 0.115060 -0.182874 37 V 0.115744 -0.183669 38 V 0.127669 -0.225254 39 V 0.134276 -0.220369 40 V 0.135619 -0.200866 41 V 0.148158 -0.239549 42 V 0.182267 -0.236418 43 V 0.188808 -0.259010 44 V 0.200872 -0.209176 45 V 0.202758 -0.165403 46 V 0.203517 -0.209392 47 V 0.205281 -0.171139 48 V 0.206611 -0.176191 49 V 0.208938 -0.166500 50 V 0.210839 -0.235727 51 V 0.212181 -0.210326 52 V 0.220643 -0.249716 53 V 0.225164 -0.235662 54 V 0.227176 -0.130886 55 V 0.231351 -0.116764 56 V 0.238681 -0.251059 57 V 0.266730 -0.035870 Total kinetic energy from orbitals=-3.453698335266D+01 Exact polarizability: 90.065 3.783 108.366 -8.332 -12.534 79.070 Approx polarizability: 64.038 3.592 92.588 -9.092 -10.285 63.805 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 --- -46.0017 -0.2996 -0.0047 -0.0041 0.4968 19.9524 Low frequencies --- 48.7007 113.7262 181.0962 Diagonal vibrational polarizability: 31.6095863 12.8222822 25.0381215 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 -- 29.9768 113.4701 180.9612 Red. masses -- 4.0169 6.6752 5.2812 Frc consts -- 0.0021 0.0506 0.1019 IR Inten -- 0.1787 3.8693 5.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 -0.04 0.11 0.08 -0.01 -0.01 -0.02 2 6 0.01 0.02 0.05 -0.03 0.03 0.00 -0.07 -0.09 -0.12 3 6 -0.03 -0.04 0.04 0.01 0.13 0.02 0.16 0.01 -0.04 4 1 -0.05 -0.06 0.04 0.03 0.17 0.01 0.30 0.04 -0.01 5 6 0.02 -0.02 0.07 0.04 0.09 -0.01 0.16 -0.03 -0.08 6 1 0.04 -0.03 0.11 0.08 0.09 -0.04 0.31 -0.04 -0.09 7 1 0.03 0.04 0.09 -0.03 -0.01 -0.04 -0.10 -0.15 -0.20 8 1 -0.06 -0.05 -0.04 -0.05 0.17 0.12 0.00 0.04 0.04 9 6 0.12 0.13 0.23 -0.26 -0.15 -0.16 0.06 0.04 0.13 10 1 0.16 0.17 0.30 -0.35 -0.27 -0.27 0.07 0.04 0.16 11 1 0.17 0.18 0.31 -0.33 -0.16 -0.20 0.12 0.13 0.24 12 6 -0.17 -0.18 -0.22 -0.10 -0.07 -0.02 0.11 0.08 0.18 13 1 -0.23 -0.24 -0.30 -0.08 -0.11 -0.04 0.17 0.11 0.25 14 1 -0.23 -0.25 -0.30 -0.13 -0.10 -0.02 0.19 0.18 0.34 15 16 0.02 0.00 -0.04 0.06 -0.06 0.00 -0.09 -0.04 0.06 16 8 -0.02 0.08 0.04 -0.10 0.08 0.09 -0.22 0.05 0.09 17 8 0.10 0.05 -0.12 0.44 -0.04 0.01 0.07 0.12 -0.21 18 6 -0.05 -0.05 -0.03 -0.07 -0.01 0.00 -0.05 -0.08 -0.08 19 6 0.01 0.01 0.06 -0.10 0.00 0.00 -0.03 -0.06 -0.04 4 5 6 A A A Frequencies -- 227.1898 294.5468 325.8224 Red. masses -- 7.1949 8.7533 3.7412 Frc consts -- 0.2188 0.4474 0.2340 IR Inten -- 15.5631 8.2251 4.2243 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.13 0.01 -0.12 0.01 -0.04 0.03 0.04 2 6 -0.02 -0.05 -0.02 -0.08 -0.09 -0.07 -0.08 0.01 0.01 3 6 -0.11 0.07 -0.02 0.05 -0.16 0.05 0.23 0.00 0.13 4 1 -0.22 0.14 -0.07 0.19 -0.16 0.10 0.60 -0.03 0.25 5 6 -0.22 0.04 -0.11 -0.22 -0.16 -0.07 0.05 0.00 0.05 6 1 -0.46 0.08 -0.24 -0.43 -0.13 -0.12 0.20 -0.02 0.07 7 1 0.01 -0.08 -0.04 0.08 -0.03 0.05 -0.08 0.04 0.03 8 1 0.17 0.06 0.20 -0.06 -0.20 -0.09 -0.10 0.04 0.02 9 6 0.00 -0.09 -0.08 0.12 -0.05 0.02 -0.12 -0.01 0.09 10 1 -0.06 -0.13 -0.18 0.12 0.03 -0.03 -0.11 -0.08 0.15 11 1 -0.01 -0.14 -0.13 0.26 -0.03 0.08 -0.21 0.02 0.10 12 6 -0.04 -0.08 -0.04 -0.03 0.01 0.07 -0.11 0.15 -0.06 13 1 -0.11 -0.15 -0.15 -0.02 0.08 0.14 -0.26 0.24 -0.06 14 1 -0.03 -0.07 -0.04 0.03 0.07 0.10 -0.02 0.21 -0.17 15 16 0.04 -0.01 0.20 -0.03 0.23 0.03 0.02 -0.02 -0.02 16 8 0.08 -0.16 -0.07 -0.02 0.03 -0.27 0.10 -0.16 -0.16 17 8 -0.01 0.26 -0.33 0.29 0.16 0.24 -0.01 0.00 -0.07 18 6 0.04 0.01 0.08 -0.11 -0.12 -0.04 -0.06 0.03 0.05 19 6 0.09 0.02 0.11 -0.02 -0.16 -0.04 -0.05 0.01 0.03 7 8 9 A A A Frequencies -- 362.9296 373.1877 392.0176 Red. masses -- 5.9655 2.8584 2.6659 Frc consts -- 0.4630 0.2345 0.2414 IR Inten -- 28.8373 5.9857 2.9693 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.09 0.06 -0.02 -0.01 -0.07 0.02 0.05 2 6 -0.08 0.04 -0.02 0.04 -0.04 0.00 0.04 -0.07 0.01 3 6 0.18 0.05 0.04 -0.07 0.00 -0.07 -0.07 0.07 -0.05 4 1 0.38 0.05 0.10 -0.23 0.02 -0.13 -0.19 0.15 -0.10 5 6 -0.13 0.09 -0.07 -0.02 0.00 -0.05 0.13 0.01 -0.02 6 1 -0.38 0.13 -0.16 -0.13 0.01 -0.09 0.33 0.00 -0.01 7 1 0.07 -0.02 -0.02 0.11 -0.08 -0.01 0.10 -0.13 -0.04 8 1 -0.05 0.09 0.07 0.05 0.00 0.00 -0.15 0.09 0.08 9 6 0.12 -0.09 -0.04 -0.08 -0.15 0.15 0.14 -0.01 -0.10 10 1 0.04 -0.04 -0.22 -0.09 -0.34 0.23 0.11 0.25 -0.29 11 1 0.27 -0.13 -0.03 -0.25 -0.02 0.23 0.41 -0.18 -0.19 12 6 -0.12 -0.08 0.15 -0.01 0.19 -0.11 -0.09 0.09 -0.01 13 1 -0.09 -0.18 0.09 -0.26 0.37 -0.08 -0.32 0.20 -0.02 14 1 -0.12 -0.06 0.28 0.19 0.33 -0.28 0.08 0.21 -0.14 15 16 0.16 -0.01 -0.12 0.05 0.01 0.00 -0.04 0.01 -0.03 16 8 -0.14 0.17 -0.02 -0.04 0.09 0.05 0.04 -0.03 0.00 17 8 -0.17 -0.08 -0.04 -0.03 0.00 0.02 0.02 0.01 0.00 18 6 -0.14 -0.03 0.09 0.02 -0.08 0.00 -0.05 -0.09 0.11 19 6 0.05 -0.08 0.13 0.07 -0.08 0.01 -0.04 -0.07 0.13 10 11 12 A A A Frequencies -- 442.1873 469.6988 512.7060 Red. masses -- 3.1109 3.0561 3.5366 Frc consts -- 0.3584 0.3972 0.5477 IR Inten -- 10.0942 9.0725 10.8018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 0.01 0.05 -0.06 0.04 0.11 0.13 2 6 0.01 0.04 0.01 0.07 0.02 0.10 0.01 -0.15 0.06 3 6 -0.09 0.03 0.02 0.12 0.06 -0.02 -0.01 0.06 0.21 4 1 -0.23 0.08 -0.04 0.21 -0.01 0.03 -0.01 0.14 0.18 5 6 0.03 -0.01 0.04 -0.13 0.16 -0.03 -0.07 -0.08 0.04 6 1 0.09 -0.01 0.06 -0.47 0.20 -0.14 -0.21 -0.04 -0.17 7 1 0.04 0.09 0.07 0.07 -0.05 0.03 -0.02 -0.10 0.09 8 1 0.04 0.04 0.13 0.00 0.11 0.00 0.01 0.04 0.04 9 6 -0.01 0.07 0.00 0.06 -0.03 0.03 -0.02 0.05 -0.03 10 1 -0.17 -0.06 -0.26 0.09 0.03 0.04 -0.28 -0.20 -0.44 11 1 0.29 0.32 0.38 0.16 0.02 0.11 0.22 0.25 0.28 12 6 -0.02 0.03 0.05 0.01 0.01 -0.01 0.14 0.01 -0.07 13 1 0.22 0.27 0.38 0.16 0.28 0.32 0.02 -0.02 -0.16 14 1 -0.14 -0.10 -0.12 -0.17 -0.21 -0.40 0.30 0.16 0.05 15 16 0.12 -0.02 0.05 -0.10 -0.01 -0.03 -0.04 0.03 -0.10 16 8 0.07 0.00 -0.04 0.08 -0.05 0.12 -0.05 -0.04 0.04 17 8 -0.05 0.00 -0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 18 6 -0.14 -0.09 -0.16 0.02 -0.05 0.02 0.08 -0.11 -0.11 19 6 -0.15 -0.07 -0.14 -0.06 -0.14 -0.11 0.02 0.09 0.05 13 14 15 A A A Frequencies -- 562.4293 610.8188 617.3015 Red. masses -- 2.8494 1.6144 1.4803 Frc consts -- 0.5310 0.3549 0.3323 IR Inten -- 8.8180 4.5647 11.5210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.06 0.09 0.03 0.08 0.00 -0.01 0.04 -0.06 2 6 0.11 -0.04 -0.06 -0.06 -0.07 0.03 0.00 0.00 0.05 3 6 0.07 -0.05 0.01 -0.05 0.07 0.09 0.00 0.04 0.02 4 1 0.25 0.05 0.05 -0.11 0.06 0.07 -0.01 -0.04 0.03 5 6 -0.07 -0.10 -0.11 0.00 0.00 0.05 -0.02 0.07 0.05 6 1 -0.34 -0.06 -0.20 0.12 0.01 -0.02 -0.08 0.07 0.01 7 1 0.15 -0.07 -0.07 -0.03 -0.03 0.07 0.07 0.04 0.11 8 1 -0.14 -0.05 0.09 0.04 0.08 0.00 0.00 0.06 -0.02 9 6 -0.07 0.12 -0.03 0.02 -0.02 0.00 0.02 -0.01 0.00 10 1 0.16 0.50 0.23 0.32 0.29 0.44 0.12 0.11 0.14 11 1 -0.14 -0.16 -0.37 -0.25 -0.31 -0.41 -0.02 -0.06 -0.07 12 6 0.03 0.02 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.01 13 1 -0.09 0.08 -0.06 0.19 0.16 0.22 -0.28 -0.31 -0.43 14 1 0.13 0.09 -0.12 -0.09 -0.15 -0.22 0.35 0.37 0.50 15 16 0.07 0.00 0.02 0.02 0.00 0.00 0.00 -0.02 0.03 16 8 0.02 0.05 0.10 -0.06 0.01 -0.07 0.05 0.02 -0.02 17 8 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 18 6 0.05 -0.03 0.01 0.01 -0.05 -0.04 -0.04 -0.06 -0.06 19 6 -0.16 0.04 0.00 0.01 -0.02 -0.02 -0.04 -0.06 -0.07 16 17 18 A A A Frequencies -- 627.3352 693.0739 751.2301 Red. masses -- 5.8615 3.4776 4.9306 Frc consts -- 1.3591 0.9842 1.6395 IR Inten -- 58.0498 47.8669 3.4037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.04 0.16 -0.07 0.28 -0.05 0.00 -0.14 2 6 0.07 0.00 -0.01 0.08 0.11 -0.04 0.04 0.03 0.01 3 6 0.02 0.02 0.05 0.04 -0.03 0.00 0.01 -0.04 -0.05 4 1 0.24 -0.03 0.12 -0.37 0.21 -0.17 0.25 -0.20 0.06 5 6 -0.03 -0.02 0.00 0.07 -0.04 -0.02 -0.03 0.04 0.02 6 1 -0.06 -0.01 -0.02 -0.26 -0.01 -0.03 -0.15 0.04 0.05 7 1 0.44 0.08 0.21 0.07 0.15 0.00 0.08 0.07 0.06 8 1 -0.05 0.04 0.01 0.32 -0.03 0.34 -0.16 -0.07 -0.23 9 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 10 1 -0.18 -0.09 -0.33 0.15 0.05 0.31 -0.04 0.00 -0.07 11 1 0.22 0.09 0.16 -0.27 -0.10 -0.18 -0.20 -0.21 -0.32 12 6 0.06 0.00 -0.04 -0.05 0.02 0.03 -0.02 0.02 0.04 13 1 0.04 0.17 0.10 0.01 -0.04 0.01 0.18 0.25 0.35 14 1 0.02 -0.09 -0.33 -0.05 0.05 0.18 -0.01 0.03 0.05 15 16 -0.11 -0.14 0.12 -0.12 -0.02 -0.05 -0.01 0.00 0.02 16 8 0.06 0.34 -0.27 0.08 0.04 -0.03 0.10 -0.02 0.07 17 8 0.00 -0.09 -0.03 0.02 -0.03 -0.02 0.01 0.01 0.01 18 6 0.10 -0.03 0.06 -0.10 0.01 -0.08 -0.21 -0.20 -0.27 19 6 0.01 0.04 0.08 0.02 0.01 -0.02 0.17 0.20 0.27 19 20 21 A A A Frequencies -- 819.2709 836.8733 856.0849 Red. masses -- 2.4327 4.4883 1.6810 Frc consts -- 0.9620 1.8520 0.7259 IR Inten -- 9.9906 1.3847 19.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.15 0.03 -0.15 0.08 0.07 -0.02 0.03 2 6 -0.06 0.10 -0.01 -0.08 -0.10 0.19 0.00 -0.07 0.03 3 6 -0.06 0.00 -0.07 0.13 -0.09 -0.20 -0.07 0.00 -0.05 4 1 0.49 0.02 0.11 -0.36 -0.20 -0.31 0.47 -0.07 0.14 5 6 -0.09 0.09 0.00 0.07 0.24 0.11 -0.08 0.02 -0.03 6 1 0.47 0.00 0.31 -0.32 0.24 0.12 0.54 -0.05 0.11 7 1 -0.15 0.16 0.02 0.00 -0.16 0.15 0.18 -0.14 0.03 8 1 -0.10 0.05 0.23 0.08 -0.08 0.15 0.30 -0.04 0.11 9 6 0.02 -0.09 0.05 -0.09 0.11 -0.02 0.01 0.07 -0.05 10 1 0.03 0.08 -0.03 -0.11 0.18 -0.10 0.02 -0.15 0.12 11 1 0.19 -0.21 -0.03 -0.05 0.08 -0.05 -0.27 0.21 0.01 12 6 0.12 0.01 -0.09 0.08 -0.05 -0.01 -0.04 -0.04 0.05 13 1 0.26 -0.10 -0.11 -0.10 0.10 0.02 -0.23 0.10 0.07 14 1 0.08 -0.01 0.03 0.23 0.05 -0.18 0.09 0.06 -0.08 15 16 0.00 0.01 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.02 16 8 0.00 0.00 0.00 -0.11 -0.03 -0.12 0.03 0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 18 6 0.06 0.01 -0.10 0.05 -0.10 0.01 -0.02 -0.05 0.05 19 6 -0.02 -0.08 0.07 -0.06 0.09 0.04 0.02 0.06 -0.07 22 23 24 A A A Frequencies -- 939.3417 951.7012 967.9463 Red. masses -- 1.6967 1.6316 1.5911 Frc consts -- 0.8821 0.8707 0.8783 IR Inten -- 12.2554 4.7158 4.8407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.12 0.05 -0.06 0.07 0.03 -0.02 2 6 0.01 0.15 -0.09 0.01 0.02 -0.03 0.03 0.03 -0.01 3 6 0.01 0.00 0.04 0.06 -0.04 0.02 -0.14 0.00 -0.04 4 1 -0.14 0.02 -0.01 -0.29 -0.11 -0.08 0.59 -0.15 0.22 5 6 -0.02 0.00 0.02 -0.09 -0.02 -0.03 0.11 -0.03 0.05 6 1 -0.03 -0.02 0.22 0.39 -0.09 0.20 -0.50 0.04 -0.07 7 1 -0.18 0.16 -0.11 0.03 0.00 -0.03 -0.06 0.04 -0.02 8 1 -0.10 0.01 -0.05 0.28 -0.02 -0.03 0.30 0.02 0.08 9 6 0.04 0.00 -0.02 -0.11 0.00 0.07 -0.05 -0.01 0.04 10 1 0.04 -0.15 0.09 -0.12 0.50 -0.25 -0.05 0.24 -0.12 11 1 -0.10 0.06 0.01 0.39 -0.27 -0.08 0.21 -0.15 -0.04 12 6 0.05 -0.12 0.05 0.00 -0.01 0.01 0.00 -0.02 0.02 13 1 -0.48 0.29 0.10 -0.07 0.04 0.01 -0.12 0.05 0.01 14 1 0.46 0.18 -0.41 0.03 0.01 -0.03 0.06 0.02 -0.07 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 -0.03 -0.01 0.01 0.00 0.02 -0.03 -0.02 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.02 -0.04 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 19 6 0.00 -0.01 0.00 -0.04 0.01 0.01 -0.01 0.00 -0.01 25 26 27 A A A Frequencies -- 1028.6005 1032.2931 1040.9193 Red. masses -- 1.4285 2.9829 1.3882 Frc consts -- 0.8905 1.8728 0.8862 IR Inten -- 12.4109 90.3613 108.0915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.06 0.01 -0.01 0.00 -0.01 2 6 0.05 0.02 0.02 0.27 0.10 0.06 -0.05 -0.01 0.02 3 6 0.00 -0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.02 4 1 0.00 0.00 0.00 0.10 -0.02 0.03 -0.01 0.06 -0.03 5 6 -0.01 -0.01 0.00 -0.04 0.00 -0.01 0.01 -0.02 -0.02 6 1 0.02 -0.02 0.07 0.10 -0.07 0.41 0.00 -0.01 -0.09 7 1 0.07 -0.01 0.01 0.48 -0.11 -0.01 -0.09 0.13 0.13 8 1 0.03 0.05 0.05 -0.18 0.02 -0.12 0.04 0.06 0.06 9 6 0.08 0.08 0.11 -0.01 -0.01 -0.06 0.02 0.02 0.03 10 1 -0.32 -0.35 -0.46 0.12 0.03 0.19 -0.08 -0.07 -0.12 11 1 -0.35 -0.33 -0.49 -0.03 0.17 0.14 -0.07 -0.10 -0.12 12 6 -0.02 -0.01 -0.03 0.01 0.10 0.02 0.08 0.07 0.12 13 1 0.09 0.05 0.08 0.06 -0.27 -0.25 -0.35 -0.31 -0.45 14 1 0.04 0.06 0.13 -0.29 -0.18 0.00 -0.26 -0.32 -0.50 15 16 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 0.00 16 8 -0.04 -0.02 -0.01 -0.18 -0.10 -0.07 0.02 0.01 0.01 17 8 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.01 -0.03 -0.05 0.00 -0.02 -0.02 -0.04 19 6 -0.03 -0.03 -0.04 -0.01 0.01 0.02 0.00 0.00 -0.01 28 29 30 A A A Frequencies -- 1054.3493 1072.7798 1090.3567 Red. masses -- 1.9701 2.2221 2.1809 Frc consts -- 1.2903 1.5067 1.5276 IR Inten -- 12.2362 125.3482 133.6349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.03 0.03 -0.06 0.02 -0.07 0.05 -0.04 2 6 -0.01 0.02 0.15 0.01 0.02 0.10 -0.02 -0.02 -0.02 3 6 0.03 -0.04 -0.09 -0.01 0.05 -0.01 0.03 -0.04 -0.02 4 1 0.07 0.26 -0.14 0.12 0.36 -0.04 -0.09 -0.18 -0.03 5 6 0.00 -0.13 -0.10 0.01 -0.01 -0.07 -0.01 -0.03 0.02 6 1 0.02 -0.13 -0.01 0.14 0.03 -0.32 -0.10 -0.06 0.21 7 1 -0.08 0.47 0.58 -0.12 0.23 0.25 -0.11 -0.01 -0.05 8 1 0.00 0.35 0.23 -0.20 -0.45 -0.45 0.41 0.50 0.60 9 6 0.00 -0.01 -0.02 -0.03 -0.01 0.02 0.01 -0.01 -0.03 10 1 0.04 0.01 0.06 -0.02 0.13 -0.05 0.06 -0.05 0.09 11 1 0.03 0.04 0.05 0.12 -0.08 -0.01 -0.01 0.09 0.08 12 6 -0.02 -0.04 -0.02 -0.01 -0.03 0.01 0.00 0.01 -0.01 13 1 0.01 0.12 0.13 -0.11 0.09 0.06 0.06 -0.01 0.01 14 1 0.12 0.11 0.10 0.10 0.06 -0.01 -0.02 -0.01 0.03 15 16 0.01 -0.03 -0.01 -0.01 0.08 0.05 0.00 0.10 0.04 16 8 -0.03 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.01 17 8 -0.01 0.07 0.04 0.02 -0.17 -0.09 0.02 -0.18 -0.09 18 6 0.01 0.02 0.00 -0.01 0.03 -0.02 0.00 -0.01 0.01 19 6 0.01 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.03 31 32 33 A A A Frequencies -- 1112.5807 1144.3871 1192.0240 Red. masses -- 1.7335 1.1829 1.3158 Frc consts -- 1.2643 0.9127 1.1016 IR Inten -- 46.6514 3.1378 2.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.11 -0.05 -0.05 0.03 0.00 -0.02 -0.01 0.03 2 6 0.06 0.04 0.01 -0.07 0.01 0.04 -0.07 0.00 -0.04 3 6 0.02 0.06 0.08 0.01 -0.01 -0.01 0.00 -0.01 0.00 4 1 -0.10 0.12 0.02 0.08 0.62 -0.11 -0.04 -0.07 0.01 5 6 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 6 1 0.14 0.08 -0.36 -0.22 -0.08 0.53 -0.02 0.02 -0.07 7 1 0.14 0.08 0.10 0.14 -0.30 -0.21 0.85 -0.10 0.24 8 1 0.77 -0.23 0.23 0.21 -0.19 -0.10 -0.24 0.20 0.11 9 6 0.00 -0.03 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 10 1 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.01 0.05 -0.03 11 1 0.11 -0.05 0.02 0.07 -0.05 -0.01 0.13 -0.10 -0.02 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.02 13 1 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.10 0.07 0.03 14 1 0.02 0.02 -0.01 0.00 -0.01 0.00 0.09 0.03 -0.09 15 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.03 0.03 17 8 0.00 0.04 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 18 6 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.08 -0.03 19 6 0.04 0.02 0.00 0.04 0.02 -0.03 0.06 0.02 -0.05 34 35 36 A A A Frequencies -- 1198.2424 1226.7765 1257.6738 Red. masses -- 1.5769 2.4344 1.8947 Frc consts -- 1.3340 2.1586 1.7657 IR Inten -- 22.3936 17.1450 42.7277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.05 0.03 -0.03 -0.10 0.19 0.12 2 6 0.07 0.01 0.13 -0.16 0.22 0.11 0.00 -0.03 0.04 3 6 0.00 -0.03 0.01 -0.01 -0.02 0.01 0.02 -0.05 -0.07 4 1 0.01 0.01 0.00 -0.04 -0.21 0.03 -0.09 -0.61 0.03 5 6 -0.02 -0.03 -0.01 0.04 -0.08 -0.06 0.01 -0.01 -0.05 6 1 0.13 0.00 -0.25 0.11 0.01 -0.52 0.00 -0.02 0.01 7 1 -0.26 -0.48 -0.54 0.33 -0.36 -0.28 0.00 -0.05 0.00 8 1 -0.23 0.31 0.21 0.13 -0.06 -0.05 0.28 -0.46 -0.31 9 6 -0.02 -0.03 0.03 0.02 0.03 -0.03 0.02 -0.03 0.01 10 1 -0.01 0.06 -0.03 0.01 -0.03 0.02 0.05 -0.23 0.14 11 1 0.14 -0.10 -0.02 -0.18 0.13 0.03 0.20 -0.14 -0.05 12 6 -0.01 -0.03 0.03 0.04 0.02 -0.04 0.00 -0.01 0.01 13 1 -0.19 0.10 0.03 0.29 -0.18 -0.07 -0.08 0.05 0.01 14 1 0.06 0.03 -0.04 0.12 0.05 -0.08 0.01 0.01 -0.01 15 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 -0.03 0.02 -0.01 0.01 0.01 0.01 0.00 17 8 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 18 6 -0.03 0.08 -0.07 0.02 -0.10 0.04 -0.01 0.05 -0.03 19 6 0.06 0.02 -0.05 -0.07 -0.03 0.07 0.01 0.01 -0.02 37 38 39 A A A Frequencies -- 1309.0791 1320.5061 1340.6488 Red. masses -- 2.2408 3.3644 1.1853 Frc consts -- 2.2624 3.4565 1.2552 IR Inten -- 16.0920 0.6704 30.4876 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 -0.02 0.11 -0.02 -0.09 -0.03 0.02 0.02 2 6 -0.03 0.00 0.09 0.04 -0.10 0.03 0.03 -0.03 0.00 3 6 0.00 0.21 0.06 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.14 -0.61 0.16 0.07 0.22 -0.03 -0.01 -0.06 0.01 5 6 0.05 -0.05 -0.18 -0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.22 -0.12 0.62 -0.02 -0.03 0.16 -0.01 0.00 0.03 7 1 -0.02 -0.03 0.02 0.21 -0.18 -0.02 -0.08 0.04 0.02 8 1 -0.08 0.02 0.06 0.24 -0.10 -0.07 -0.01 -0.02 -0.01 9 6 -0.01 0.00 0.01 0.02 0.03 -0.03 0.01 -0.03 0.02 10 1 -0.02 0.07 -0.05 0.02 -0.39 0.26 -0.02 0.30 -0.20 11 1 -0.03 0.02 0.01 0.05 -0.02 -0.02 -0.22 0.11 0.07 12 6 0.01 -0.01 0.00 0.00 -0.04 0.03 -0.06 0.00 0.03 13 1 -0.06 0.04 0.01 0.13 -0.09 -0.02 0.47 -0.37 -0.04 14 1 -0.01 -0.01 0.02 0.34 0.21 -0.39 0.38 0.26 -0.44 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 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.02 -0.02 -0.05 0.24 -0.14 -0.04 0.01 0.02 19 6 0.01 0.00 -0.01 -0.21 -0.09 0.20 0.05 0.00 -0.04 40 41 42 A A A Frequencies -- 1340.9886 1734.2889 1785.9319 Red. masses -- 1.2260 8.6245 9.9414 Frc consts -- 1.2989 15.2836 18.6822 IR Inten -- 27.0077 6.6137 4.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 -0.01 -0.03 0.03 -0.07 0.02 0.04 2 6 0.00 0.01 -0.01 0.02 0.03 -0.02 -0.02 0.04 -0.01 3 6 0.00 0.01 0.01 0.18 0.43 -0.36 0.00 0.03 -0.01 4 1 0.00 0.00 0.01 0.06 -0.12 -0.29 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 -0.18 -0.36 0.42 -0.01 0.00 0.02 6 1 0.00 0.00 0.01 -0.01 -0.30 -0.10 0.00 0.01 -0.01 7 1 -0.08 0.05 0.01 0.03 -0.17 -0.14 0.04 0.00 -0.03 8 1 -0.12 0.10 0.05 0.03 -0.17 -0.16 0.06 -0.07 -0.01 9 6 -0.05 0.05 -0.01 0.01 -0.02 0.01 -0.26 0.39 -0.10 10 1 0.01 -0.49 0.33 0.01 0.01 -0.01 -0.22 0.05 0.11 11 1 0.56 -0.30 -0.16 0.00 -0.01 0.01 0.06 0.19 -0.17 12 6 -0.03 0.02 0.01 0.01 0.00 0.00 -0.24 0.03 0.14 13 1 0.27 -0.20 -0.03 0.00 0.00 0.00 -0.07 -0.09 0.11 14 1 0.13 0.11 -0.16 0.00 0.00 0.00 -0.10 0.11 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 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 6 -0.01 -0.06 0.05 -0.01 -0.01 0.01 0.31 -0.02 -0.18 19 6 0.01 0.06 -0.05 -0.01 0.02 -0.01 0.34 -0.49 0.11 43 44 45 A A A Frequencies -- 1799.2792 2707.3481 2714.4979 Red. masses -- 9.8186 1.0681 1.0936 Frc consts -- 18.7282 4.6127 4.7476 IR Inten -- 5.6502 54.7410 68.1443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.04 0.04 0.01 -0.02 -0.05 0.05 0.00 -0.01 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.02 0.00 0.00 -0.06 -0.01 0.00 -0.01 0.00 7 1 0.05 -0.04 0.00 0.28 0.68 -0.65 0.04 0.11 -0.10 8 1 -0.05 0.02 0.02 0.01 0.02 -0.03 0.03 0.06 -0.07 9 6 0.16 -0.22 0.05 0.00 0.00 0.00 0.03 0.01 -0.02 10 1 0.14 -0.03 -0.08 0.02 -0.01 -0.01 -0.32 0.10 0.15 11 1 -0.06 -0.09 0.11 0.00 0.01 -0.01 -0.05 -0.18 0.16 12 6 -0.42 0.06 0.22 0.00 0.01 -0.01 0.02 -0.07 0.03 13 1 -0.07 -0.18 0.18 -0.05 -0.07 0.08 0.21 0.30 -0.36 14 1 -0.16 0.21 -0.04 0.07 -0.08 0.01 -0.47 0.53 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.53 -0.11 -0.26 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 -0.23 0.27 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2721.2096 2724.5252 2757.0117 Red. masses -- 1.0840 1.0786 1.0721 Frc consts -- 4.7294 4.7171 4.8015 IR Inten -- 3.7533 144.1765 103.8036 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.02 0.04 -0.04 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.06 4 1 0.02 -0.01 -0.06 0.03 -0.02 -0.09 -0.26 0.17 0.82 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.03 -0.46 -0.07 7 1 0.02 0.05 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.01 8 1 -0.19 -0.40 0.43 -0.24 -0.50 0.54 -0.03 -0.06 0.06 9 6 -0.04 -0.02 0.04 0.04 0.01 -0.03 0.00 0.00 0.00 10 1 0.44 -0.13 -0.21 -0.41 0.12 0.20 -0.02 0.00 0.01 11 1 0.09 0.33 -0.29 -0.07 -0.25 0.22 0.00 0.01 -0.01 12 6 0.01 -0.03 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 13 1 0.10 0.16 -0.18 -0.06 -0.10 0.11 0.00 -0.01 0.01 14 1 -0.19 0.22 -0.04 0.09 -0.11 0.02 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.8267 2777.5225 2783.2167 Red. masses -- 1.0808 1.0571 1.0562 Frc consts -- 4.8923 4.8048 4.8206 IR Inten -- 166.4958 123.4139 125.1568 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 4 1 -0.13 0.09 0.42 0.03 -0.02 -0.09 0.02 -0.01 -0.06 5 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.06 0.85 0.13 -0.01 -0.16 -0.02 -0.01 -0.08 -0.01 7 1 0.02 0.04 -0.04 -0.01 -0.03 0.03 0.00 -0.01 0.01 8 1 -0.02 -0.04 0.04 0.01 0.01 -0.01 0.02 0.03 -0.04 9 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.06 0.02 10 1 -0.04 0.01 0.02 0.09 -0.02 -0.05 -0.53 0.12 0.28 11 1 0.02 0.06 -0.05 -0.02 -0.04 0.04 0.19 0.55 -0.51 12 6 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 -0.01 13 1 -0.06 -0.10 0.11 -0.27 -0.48 0.53 -0.04 -0.06 0.07 14 1 -0.08 0.10 -0.02 -0.37 0.46 -0.10 -0.02 0.02 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1313.770841609.373781872.67793 X 0.99437 -0.09029 -0.05548 Y 0.08735 0.99476 -0.05318 Z 0.05999 0.04804 0.99704 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06593 0.05382 0.04625 Rotational constants (GHZ): 1.37371 1.12139 0.96372 Zero-point vibrational energy 352880.2 (Joules/Mol) 84.34040 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 43.13 163.26 260.36 326.88 423.79 (Kelvin) 468.79 522.17 536.93 564.03 636.21 675.79 737.67 809.21 878.83 888.16 902.59 997.18 1080.85 1178.75 1204.07 1231.71 1351.50 1369.28 1392.66 1479.92 1485.24 1497.65 1516.97 1543.49 1568.78 1600.75 1646.52 1715.05 1724.00 1765.06 1809.51 1883.47 1899.91 1928.89 1929.38 2495.25 2569.55 2588.76 3895.27 3905.55 3915.21 3919.98 3966.72 3988.04 3996.23 4004.42 Zero-point correction= 0.134405 (Hartree/Particle) Thermal correction to Energy= 0.143996 Thermal correction to Enthalpy= 0.144940 Thermal correction to Gibbs Free Energy= 0.099130 Sum of electronic and zero-point Energies= 0.105225 Sum of electronic and thermal Energies= 0.114815 Sum of electronic and thermal Enthalpies= 0.115760 Sum of electronic and thermal Free Energies= 0.069950 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.359 37.931 96.414 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.761 Vibrational 88.581 31.969 25.388 Vibration 1 0.594 1.984 5.831 Vibration 2 0.607 1.938 3.209 Vibration 3 0.630 1.866 2.318 Vibration 4 0.651 1.800 1.901 Vibration 5 0.689 1.684 1.448 Vibration 6 0.710 1.624 1.281 Vibration 7 0.737 1.549 1.110 Vibration 8 0.745 1.527 1.067 Vibration 9 0.759 1.487 0.992 Vibration 10 0.802 1.378 0.820 Vibration 11 0.827 1.317 0.738 Vibration 12 0.868 1.222 0.627 Vibration 13 0.918 1.113 0.519 Vibration 14 0.970 1.009 0.431 Vibration 15 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.253080D-45 -45.596743 -104.990380 Total V=0 0.167928D+17 16.225123 37.359726 Vib (Bot) 0.415028D-59 -59.381923 -136.731931 Vib (Bot) 1 0.690682D+01 0.839278 1.932509 Vib (Bot) 2 0.180363D+01 0.256148 0.589803 Vib (Bot) 3 0.110954D+01 0.045144 0.103947 Vib (Bot) 4 0.867994D+00 -0.061483 -0.141571 Vib (Bot) 5 0.647627D+00 -0.188675 -0.434441 Vib (Bot) 6 0.574927D+00 -0.240387 -0.553512 Vib (Bot) 7 0.504043D+00 -0.297532 -0.685094 Vib (Bot) 8 0.486784D+00 -0.312664 -0.719934 Vib (Bot) 9 0.457305D+00 -0.339794 -0.782405 Vib (Bot) 10 0.390264D+00 -0.408641 -0.940932 Vib (Bot) 11 0.359203D+00 -0.444660 -1.023869 Vib (Bot) 12 0.316928D+00 -0.499040 -1.149082 Vib (Bot) 13 0.275687D+00 -0.559583 -1.288489 Vib (Bot) 14 0.241734D+00 -0.616661 -1.419915 Vib (Bot) 15 0.237578D+00 -0.624195 -1.437261 Vib (V=0) 0.275386D+03 2.439942 5.618175 Vib (V=0) 1 0.742489D+01 0.870690 2.004838 Vib (V=0) 2 0.237165D+01 0.375051 0.863588 Vib (V=0) 3 0.171700D+01 0.234770 0.540577 Vib (V=0) 4 0.150170D+01 0.176585 0.406601 Vib (V=0) 5 0.131818D+01 0.119975 0.276253 Vib (V=0) 6 0.126193D+01 0.101036 0.232644 Vib (V=0) 7 0.120997D+01 0.082775 0.190597 Vib (V=0) 8 0.119782D+01 0.078393 0.180507 Vib (V=0) 9 0.117759D+01 0.070994 0.163470 Vib (V=0) 10 0.113428D+01 0.054719 0.125995 Vib (V=0) 11 0.111565D+01 0.047528 0.109438 Vib (V=0) 12 0.109198D+01 0.038216 0.087995 Vib (V=0) 13 0.107097D+01 0.029776 0.068562 Vib (V=0) 14 0.105537D+01 0.023405 0.053891 Vib (V=0) 15 0.105357D+01 0.022665 0.052187 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.712305D+06 5.852666 13.476262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137320 0.000091348 0.000162617 2 6 0.000061366 0.000023456 -0.000031048 3 6 0.000022993 -0.000048669 -0.000047641 4 1 -0.000005189 0.000008853 -0.000004034 5 6 -0.000022090 -0.000011771 0.000026329 6 1 0.000002755 -0.000022801 -0.000000049 7 1 -0.000005512 -0.000005046 0.000018910 8 1 -0.000012797 0.000000472 -0.000038708 9 6 -0.007867120 -0.002773948 0.011123950 10 1 0.000004424 -0.000012882 0.000007721 11 1 0.000007070 -0.000014511 0.000014792 12 6 -0.005475274 0.007933824 -0.010947366 13 1 0.000001164 0.000002865 -0.000014507 14 1 -0.000003548 0.000003495 -0.000008216 15 16 0.000001333 -0.000158697 -0.000184301 16 8 -0.000038180 -0.000007949 0.000047393 17 8 -0.000045842 0.000121047 0.000055168 18 6 0.006091529 -0.007881104 0.011067181 19 6 0.007145598 0.002752016 -0.011248193 ------------------------------------------------------------------- Cartesian Forces: Max 0.011248193 RMS 0.003776905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019361075 RMS 0.003591223 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 --- 0.00112 0.00727 0.01021 0.01148 0.01403 Eigenvalues --- 0.01783 0.01905 0.02117 0.02240 0.02877 Eigenvalues --- 0.03499 0.03833 0.04354 0.04500 0.04882 Eigenvalues --- 0.05546 0.05678 0.08022 0.08546 0.08587 Eigenvalues --- 0.08680 0.09563 0.09689 0.09949 0.10429 Eigenvalues --- 0.10548 0.11071 0.14270 0.14614 0.15821 Eigenvalues --- 0.19830 0.25068 0.25905 0.25944 0.26784 Eigenvalues --- 0.26860 0.27017 0.27780 0.27953 0.28571 Eigenvalues --- 0.30130 0.30384 0.33067 0.34562 0.43680 Eigenvalues --- 0.48719 0.64168 0.76637 0.780751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 53.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044521 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Iteration 1 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 2.82475 -0.00079 0.00000 -0.00033 -0.00033 2.82442 R2 2.08607 -0.00003 0.00000 -0.00023 -0.00023 2.08583 R3 3.55854 -0.00034 0.00000 0.00140 0.00140 3.55993 R4 2.83187 0.00123 0.00000 -0.00022 -0.00022 2.83165 R5 2.86588 -0.00086 0.00000 -0.00010 -0.00010 2.86577 R6 2.09351 -0.00002 0.00000 -0.00011 -0.00011 2.09340 R7 2.73234 -0.00041 0.00000 0.00031 0.00031 2.73266 R8 2.86248 0.00123 0.00000 -0.00015 -0.00015 2.86233 R9 2.04717 0.00000 0.00000 0.00006 0.00006 2.04723 R10 2.53840 -0.00184 0.00000 -0.00001 -0.00001 2.53839 R11 2.04049 -0.00002 0.00000 -0.00007 -0.00007 2.04042 R12 2.04276 0.00000 0.00000 -0.00001 -0.00001 2.04275 R13 2.04213 0.00002 0.00000 0.00008 0.00008 2.04221 R14 2.52477 0.00002 0.00000 0.00003 0.00003 2.52480 R15 2.04422 0.00001 0.00000 0.00007 0.00007 2.04429 R16 2.04578 -0.00001 0.00000 -0.00003 -0.00003 2.04574 R17 2.52130 -0.00004 0.00000 -0.00004 -0.00004 2.52126 R18 3.21878 -0.00151 0.00000 -0.00066 -0.00066 3.21811 R19 2.75066 -0.00014 0.00000 -0.00033 -0.00033 2.75033 R20 2.83953 0.00332 0.00000 0.00004 0.00004 2.83957 A1 1.99480 -0.00054 0.00000 0.00038 0.00038 1.99518 A2 1.82010 0.00025 0.00000 -0.00018 -0.00018 1.81992 A3 1.91727 0.00132 0.00000 0.00026 0.00026 1.91754 A4 1.92690 -0.00051 0.00000 -0.00036 -0.00036 1.92654 A5 1.98022 -0.00113 0.00000 0.00039 0.00039 1.98061 A6 1.80858 0.00084 0.00000 -0.00065 -0.00065 1.80793 A7 2.00742 -0.00064 0.00000 0.00004 0.00004 2.00746 A8 1.85673 0.00005 0.00000 -0.00036 -0.00036 1.85638 A9 1.89092 0.00160 0.00000 0.00023 0.00023 1.89114 A10 1.80678 -0.00043 0.00000 0.00001 0.00001 1.80679 A11 2.00385 -0.00129 0.00000 0.00016 0.00016 2.00401 A12 1.88726 0.00079 0.00000 -0.00016 -0.00016 1.88711 A13 2.06738 0.00012 0.00000 0.00009 0.00009 2.06746 A14 2.03392 -0.00022 0.00000 0.00018 0.00018 2.03410 A15 2.18187 0.00010 0.00000 -0.00026 -0.00026 2.18161 A16 2.01414 -0.00038 0.00000 0.00007 0.00007 2.01421 A17 2.07378 0.00019 0.00000 -0.00007 -0.00007 2.07372 A18 2.19490 0.00019 0.00000 -0.00001 -0.00001 2.19489 A19 1.96775 -0.00002 0.00000 -0.00018 -0.00018 1.96758 A20 2.16304 0.00001 0.00000 0.00017 0.00017 2.16320 A21 2.15227 0.00000 0.00000 0.00001 0.00001 2.15228 A22 1.96962 0.00000 0.00000 -0.00006 -0.00006 1.96956 A23 2.15213 0.00000 0.00000 -0.00003 -0.00003 2.15209 A24 2.16138 0.00001 0.00000 0.00009 0.00009 2.16147 A25 1.69921 -0.00074 0.00000 -0.00001 -0.00001 1.69920 A26 1.86885 0.00015 0.00000 -0.00057 -0.00057 1.86828 A27 1.94125 0.00057 0.00000 0.00118 0.00118 1.94243 A28 2.03914 0.00003 0.00000 0.00018 0.00018 2.03932 A29 2.22251 -0.01748 0.00000 -0.00012 -0.00012 2.22239 A30 1.96628 -0.00188 0.00000 0.00012 0.00012 1.96640 A31 2.09440 0.01936 0.00000 0.00000 0.00000 2.09440 A32 2.22334 -0.01692 0.00000 -0.00009 -0.00009 2.22326 A33 1.96533 -0.00131 0.00000 0.00009 0.00009 1.96542 A34 2.09440 0.01823 0.00000 0.00000 0.00000 2.09440 D1 -0.01046 0.00000 0.00000 0.00041 0.00041 -0.01005 D2 3.12604 0.00023 0.00000 0.00062 0.00062 3.12665 D3 2.09508 -0.00077 0.00000 0.00005 0.00005 2.09513 D4 -1.05161 -0.00053 0.00000 0.00026 0.00026 -1.05135 D5 -2.25937 0.00085 0.00000 -0.00067 -0.00067 -2.26004 D6 0.87713 0.00108 0.00000 -0.00046 -0.00046 0.87667 D7 0.93150 0.00038 0.00000 -0.00055 -0.00055 0.93094 D8 2.93744 0.00074 0.00000 0.00057 0.00057 2.93801 D9 3.08186 -0.00039 0.00000 -0.00041 -0.00041 3.08145 D10 -1.19538 -0.00003 0.00000 0.00071 0.00071 -1.19467 D11 -1.07525 -0.00150 0.00000 -0.00052 -0.00052 -1.07577 D12 0.93069 -0.00114 0.00000 0.00060 0.00060 0.93130 D13 2.29761 -0.00069 0.00000 0.00022 0.00022 2.29783 D14 -0.86050 -0.00042 0.00000 0.00043 0.00043 -0.86007 D15 0.04076 -0.00016 0.00000 -0.00085 -0.00085 0.03991 D16 -3.11735 0.00011 0.00000 -0.00064 -0.00064 -3.11799 D17 -2.04927 0.00051 0.00000 -0.00020 -0.00020 -2.04947 D18 1.07580 0.00078 0.00000 0.00001 0.00001 1.07582 D19 3.09251 -0.00033 0.00000 0.00003 0.00003 3.09254 D20 -0.02182 -0.00012 0.00000 0.00021 0.00021 -0.02160 D21 1.10351 0.00050 0.00000 0.00022 0.00022 1.10374 D22 -2.01082 0.00071 0.00000 0.00041 0.00041 -2.01041 D23 -0.92200 -0.00123 0.00000 0.00048 0.00048 -0.92152 D24 2.24686 -0.00101 0.00000 0.00066 0.00066 2.24752 D25 -1.03425 -0.00058 0.00000 -0.00059 -0.00059 -1.03484 D26 3.12655 0.00035 0.00000 -0.00047 -0.00047 3.12607 D27 0.99372 0.00169 0.00000 -0.00059 -0.00059 0.99313 D28 -2.26718 0.00055 0.00000 -0.00094 -0.00094 -2.26811 D29 0.87473 0.00051 0.00000 -0.00049 -0.00049 0.87424 D30 0.00347 0.00002 0.00000 -0.00056 -0.00056 0.00291 D31 -3.13781 -0.00002 0.00000 -0.00011 -0.00011 -3.13792 D32 2.01039 -0.00074 0.00000 -0.00055 -0.00055 2.00984 D33 -1.13089 -0.00078 0.00000 -0.00010 -0.00010 -1.13099 D34 0.03666 -0.00010 0.00000 0.00002 0.00002 0.03668 D35 -3.13437 -0.00033 0.00000 -0.00018 -0.00018 -3.13455 D36 -3.11041 0.00015 0.00000 0.00025 0.00025 -3.11016 D37 0.00175 -0.00007 0.00000 0.00005 0.00005 0.00180 D38 3.11614 0.00004 0.00000 -0.00005 -0.00005 3.11609 D39 -0.00785 -0.00005 0.00000 -0.00028 -0.00028 -0.00812 D40 -0.00740 0.00005 0.00000 0.00016 0.00016 -0.00723 D41 -3.13138 -0.00004 0.00000 -0.00007 -0.00007 -3.13145 D42 -0.00819 -0.00002 0.00000 0.00026 0.00026 -0.00793 D43 3.13307 0.00001 0.00000 -0.00022 -0.00022 3.13285 D44 -3.13711 -0.00002 0.00000 0.00027 0.00027 -3.13684 D45 0.00415 0.00002 0.00000 -0.00021 -0.00021 0.00394 D46 0.06151 0.00005 0.00000 0.00074 0.00074 0.06225 D47 -1.88592 0.00006 0.00000 0.00103 0.00103 -1.88490 D48 -0.00703 0.00002 0.00000 0.00003 0.00003 -0.00700 D49 3.11941 -0.00009 0.00000 0.00022 0.00022 3.11963 D50 3.13485 -0.00001 0.00000 0.00044 0.00044 3.13529 D51 -0.02190 -0.00012 0.00000 0.00063 0.00063 -0.02126 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001641 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.823283D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4948 -DE/DX = -0.0008 ! ! R2 R(1,8) 1.1039 -DE/DX = 0.0 ! ! R3 R(1,15) 1.8831 -DE/DX = -0.0003 ! ! R4 R(1,19) 1.4986 -DE/DX = 0.0012 ! ! R5 R(2,5) 1.5166 -DE/DX = -0.0009 ! ! R6 R(2,7) 1.1078 -DE/DX = 0.0 ! ! R7 R(2,16) 1.4459 -DE/DX = -0.0004 ! ! R8 R(2,18) 1.5148 -DE/DX = 0.0012 ! ! R9 R(3,4) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3433 -DE/DX = -0.0018 ! ! R11 R(5,6) 1.0798 -DE/DX = 0.0 ! ! R12 R(9,10) 1.081 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0806 -DE/DX = 0.0 ! ! R14 R(9,19) 1.3361 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0818 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0826 -DE/DX = 0.0 ! ! R17 R(12,18) 1.3342 -DE/DX = 0.0 ! ! R18 R(15,16) 1.7033 -DE/DX = -0.0015 ! ! R19 R(15,17) 1.4556 -DE/DX = -0.0001 ! ! R20 R(18,19) 1.5026 -DE/DX = 0.0033 ! ! A1 A(3,1,8) 114.2938 -DE/DX = -0.0005 ! ! A2 A(3,1,15) 104.2842 -DE/DX = 0.0002 ! ! A3 A(3,1,19) 109.8517 -DE/DX = 0.0013 ! ! A4 A(8,1,15) 110.4033 -DE/DX = -0.0005 ! ! A5 A(8,1,19) 113.4585 -DE/DX = -0.0011 ! ! A6 A(15,1,19) 103.6239 -DE/DX = 0.0008 ! ! A7 A(5,2,7) 115.0169 -DE/DX = -0.0006 ! ! A8 A(5,2,16) 106.383 -DE/DX = 0.0 ! ! A9 A(5,2,18) 108.3417 -DE/DX = 0.0016 ! ! A10 A(7,2,16) 103.5209 -DE/DX = -0.0004 ! ! A11 A(7,2,18) 114.8123 -DE/DX = -0.0013 ! ! A12 A(16,2,18) 108.1321 -DE/DX = 0.0008 ! ! A13 A(1,3,4) 118.452 -DE/DX = 0.0001 ! ! A14 A(1,3,5) 116.5351 -DE/DX = -0.0002 ! ! A15 A(4,3,5) 125.0122 -DE/DX = 0.0001 ! ! A16 A(2,5,3) 115.4016 -DE/DX = -0.0004 ! ! A17 A(2,5,6) 118.8189 -DE/DX = 0.0002 ! ! A18 A(3,5,6) 125.7587 -DE/DX = 0.0002 ! ! A19 A(10,9,11) 112.744 -DE/DX = 0.0 ! ! A20 A(10,9,19) 123.9329 -DE/DX = 0.0 ! ! A21 A(11,9,19) 123.3161 -DE/DX = 0.0 ! ! A22 A(13,12,14) 112.851 -DE/DX = 0.0 ! ! A23 A(13,12,18) 123.3077 -DE/DX = 0.0 ! ! A24 A(14,12,18) 123.8378 -DE/DX = 0.0 ! ! A25 A(1,15,16) 97.3574 -DE/DX = -0.0007 ! ! A26 A(1,15,17) 107.0774 -DE/DX = 0.0002 ! ! A27 A(16,15,17) 111.2253 -DE/DX = 0.0006 ! ! A28 A(2,16,15) 116.8342 -DE/DX = 0.0 ! ! A29 A(2,18,12) 127.3402 -DE/DX = -0.0175 ! ! A30 A(2,18,19) 112.6598 -DE/DX = -0.0019 ! ! A31 A(12,18,19) 120.0 -DE/DX = 0.0194 ! ! A32 A(1,19,9) 127.3881 -DE/DX = -0.0169 ! ! A33 A(1,19,18) 112.6052 -DE/DX = -0.0013 ! ! A34 A(9,19,18) 120.0 -DE/DX = 0.0182 ! ! D1 D(8,1,3,4) -0.5993 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 179.1087 -DE/DX = 0.0002 ! ! D3 D(15,1,3,4) 120.0395 -DE/DX = -0.0008 ! ! D4 D(15,1,3,5) -60.2525 -DE/DX = -0.0005 ! ! D5 D(19,1,3,4) -129.4523 -DE/DX = 0.0008 ! ! D6 D(19,1,3,5) 50.2557 -DE/DX = 0.0011 ! ! D7 D(3,1,15,16) 53.3707 -DE/DX = 0.0004 ! ! D8 D(3,1,15,17) 168.303 -DE/DX = 0.0007 ! ! D9 D(8,1,15,16) 176.5775 -DE/DX = -0.0004 ! ! D10 D(8,1,15,17) -68.4903 -DE/DX = 0.0 ! ! D11 D(19,1,15,16) -61.6074 -DE/DX = -0.0015 ! ! D12 D(19,1,15,17) 53.3248 -DE/DX = -0.0011 ! ! D13 D(3,1,19,9) 131.6434 -DE/DX = -0.0007 ! ! D14 D(3,1,19,18) -49.3028 -DE/DX = -0.0004 ! ! D15 D(8,1,19,9) 2.3352 -DE/DX = -0.0002 ! ! D16 D(8,1,19,18) -178.6111 -DE/DX = 0.0001 ! ! D17 D(15,1,19,9) -117.4147 -DE/DX = 0.0005 ! ! D18 D(15,1,19,18) 61.639 -DE/DX = 0.0008 ! ! D19 D(7,2,5,3) 177.1881 -DE/DX = -0.0003 ! ! D20 D(7,2,5,6) -1.2499 -DE/DX = -0.0001 ! ! D21 D(16,2,5,3) 63.2266 -DE/DX = 0.0005 ! ! D22 D(16,2,5,6) -115.2113 -DE/DX = 0.0007 ! ! D23 D(18,2,5,3) -52.8267 -DE/DX = -0.0012 ! ! D24 D(18,2,5,6) 128.7353 -DE/DX = -0.001 ! ! D25 D(5,2,16,15) -59.2583 -DE/DX = -0.0006 ! ! D26 D(7,2,16,15) 179.1379 -DE/DX = 0.0003 ! ! D27 D(18,2,16,15) 56.9358 -DE/DX = 0.0017 ! ! D28 D(5,2,18,12) -129.8997 -DE/DX = 0.0005 ! ! D29 D(5,2,18,19) 50.1181 -DE/DX = 0.0005 ! ! D30 D(7,2,18,12) 0.1987 -DE/DX = 0.0 ! ! D31 D(7,2,18,19) -179.7835 -DE/DX = 0.0 ! ! D32 D(16,2,18,12) 115.1871 -DE/DX = -0.0007 ! ! D33 D(16,2,18,19) -64.7951 -DE/DX = -0.0008 ! ! D34 D(1,3,5,2) 2.1003 -DE/DX = -0.0001 ! ! D35 D(1,3,5,6) -179.5862 -DE/DX = -0.0003 ! ! D36 D(4,3,5,2) -178.2131 -DE/DX = 0.0002 ! ! D37 D(4,3,5,6) 0.1003 -DE/DX = -0.0001 ! ! D38 D(10,9,19,1) 178.5418 -DE/DX = 0.0 ! ! D39 D(10,9,19,18) -0.4495 -DE/DX = -0.0001 ! ! D40 D(11,9,19,1) -0.4238 -DE/DX = 0.0 ! ! D41 D(11,9,19,18) -179.415 -DE/DX = 0.0 ! ! D42 D(13,12,18,2) -0.4693 -DE/DX = 0.0 ! ! D43 D(13,12,18,19) 179.5118 -DE/DX = 0.0 ! ! D44 D(14,12,18,2) -179.7434 -DE/DX = 0.0 ! ! D45 D(14,12,18,19) 0.2377 -DE/DX = 0.0 ! ! D46 D(1,15,16,2) 3.5245 -DE/DX = 0.0001 ! ! D47 D(17,15,16,2) -108.0554 -DE/DX = 0.0001 ! ! D48 D(2,18,19,1) -0.4027 -DE/DX = 0.0 ! ! D49 D(2,18,19,9) 178.7291 -DE/DX = -0.0001 ! ! D50 D(12,18,19,1) 179.6136 -DE/DX = 0.0 ! ! D51 D(12,18,19,9) -1.2546 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8O2S1|SJH115|26-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.1860541799,0.116718839,0.6321214164|C,-0. 9007803099,1.272502158,-1.7491443542|C,-1.5390465194,1.5677074154,0.56 54768936|H,-1.8975192018,2.0535091175,1.4649562607|C,-1.3764890901,2.1 708498512,-0.6237041786|H,-1.578415916,3.2099053358,-0.8370615907|H,-0 .8156116512,1.7652038519,-2.7377289722|H,-1.3188314449,-0.3376523578,1 .6293729464|C,1.1845521707,-0.8001056948,0.5892398508|H,2.1434725566,- 0.9409036474,0.1105229226|H,1.117522656,-1.2994538949,1.5452519797|C,1 .513199062,0.4570434008,-1.9336616918|H,1.6920322936,0.8999540088,-2.9 042473548|H,2.3728720181,-0.0781874567,-1.5509522598|S,-2.333492309,-0 .6985306036,-0.6188013718|O,-1.9393115307,0.2869449942,-1.950979845|O, -1.8572366184,-2.0604256819,-0.8115581203|C,0.3494633783,0.5522255359, -1.2880664527|C,0.179038366,-0.1019993614,0.0538709914||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0291804|RMSD=1.064e-009|RMSF=3.777e-003|Zer oPoint=0.134405|Thermal=0.1439958|Dipole=0.0623215,1.1261061,0.993351| DipoleDeriv=-0.5086663,-0.0403305,-0.1454592,-0.0088827,-0.6134733,0.0 09026,0.0490225,-0.1323631,-0.5275912,0.7437848,0.3389559,-0.0728336,0 .0600946,0.382684,0.3535943,0.1651538,0.2851419,0.0000084,-0.1749546,- 0.1109132,0.0654357,0.0244592,0.1754818,-0.0405495,0.0409172,-0.185863 6,-0.1594872,0.1729065,0.0088305,-0.0523336,-0.0077235,0.1085909,0.102 6949,-0.0458807,0.0838492,0.239798,-0.3716809,0.0043642,0.035689,0.024 4373,-0.4494313,-0.0039271,-0.0423566,0.1224092,-0.2705482,0.1745589,- 0.0213956,0.0186204,-0.0158127,0.3338685,-0.0685535,0.038066,-0.046162 5,0.0994549,0.0255266,-0.0387505,0.023256,-0.0340432,0.0621957,-0.0340 366,-0.0032923,-0.1385485,0.2377281,0.1155764,-0.0059097,-0.0146079,-0 .000544,0.1179798,-0.0985735,-0.0263915,0.0015404,0.2868684,-0.5352626 ,0.0380774,-0.0849488,0.0254622,-0.4022743,0.0231312,-0.0156871,0.0360 501,-0.4799693,0.2601781,-0.0511031,0.0747703,-0.0024175,0.1685909,0.0 304362,-0.0431389,0.0537755,0.0966303,0.1298287,0.0155515,0.0008697,-0 .022699,0.1952831,-0.0587827,0.0783065,-0.0703577,0.284718,-0.4209415, -0.0303735,0.0663891,-0.0104423,-0.3613671,0.0347152,-0.0186958,0.0296 793,-0.3902207,0.146826,0.0248657,-0.0236955,0.0587566,0.1713593,-0.05 13329,-0.0908919,-0.0376372,0.2772137,0.2503662,0.0102096,-0.0444307,- 0.0555672,0.1651118,0.0651299,0.054416,0.0308625,0.092343,1.1418562,-0 .1307583,-0.1416963,0.596417,1.9134734,-0.0822078,-0.0346105,0.0734263 ,1.1890817,-0.8555536,-0.4098645,0.1881077,-0.1316905,-0.8692915,0.028 1924,-0.033698,0.2484819,-0.6044853,-0.4993106,0.3770903,0.0738657,-0. 5375182,-1.1452872,-0.0408778,0.0750984,-0.2703846,-0.4982025,-0.16238 88,-0.0676158,0.0922949,0.0093368,0.0044248,-0.1487731,0.1437488,-0.09 72189,-0.0052455,0.3673343,0.0890626,-0.0592668,0.0283671,0.0420971,-0 .0193649,-0.2900903,0.0132984,0.1318981|Polar=89.3498366,-3.0309781,95 .6842613,-4.0312057,-20.6002981,92.466533|HyperPolar=17.7995006,-36.16 3393,-50.8025922,165.1640213,-39.77248,-15.0973559,52.0275954,-40.6576 752,-61.3350799,20.1242529|PG=C01 [X(C8H8O2S1)]|NImag=0||0.39180007,-0 .06684626,0.45163883,-0.08332959,-0.08008264,0.42476121,-0.00756024,-0 .00397471,-0.00200333,0.42038291,-0.00101992,-0.01127906,-0.00169706,- 0.03788940,0.41605297,-0.00275406,-0.00330026,-0.01068701,-0.01172647, -0.04277637,0.51611757,-0.06437537,0.03922736,-0.00380538,0.00170104,- 0.00355000,0.01462414,0.20234643,0.04361720,-0.21804126,0.02375980,0.0 0374279,0.01886115,-0.00447714,-0.06206036,0.53731239,0.00359360,-0.01 056145,-0.05947823,0.01414634,-0.01173840,-0.05552362,-0.12892694,-0.1 3959223,0.76101497,0.00286573,0.01201292,0.00733896,0.00735078,0.00208 104,0.00238021,-0.06124045,0.02448716,0.05104648,0.05026948,0.01359850 ,-0.02495856,-0.01977586,0.00166389,-0.00103871,0.00123959,0.02580045, -0.07159389,-0.07085535,-0.03834946,0.09236088,0.00371994,-0.00584666, 0.00018769,0.00237417,0.00093517,-0.00200707,0.04996628,-0.07109784,-0 .16369807,-0.06775135,0.07995123,0.20390088,0.00815773,0.00178315,-0.0 0575419,-0.07578018,0.02839713,0.04008686,-0.06816086,-0.02174789,0.05 354646,0.00313471,-0.00287987,0.01278028,0.19517588,0.00237227,-0.0422 7819,0.03298566,0.03462615,-0.10525825,-0.07080462,-0.02877785,-0.1660 0855,0.21347110,0.00094618,0.00748505,-0.00492958,-0.05358152,0.576939 28,-0.00400010,0.04003997,-0.00277596,0.04158976,-0.04626193,-0.136759 74,0.06258437,0.18562980,-0.46140524,0.00818199,0.00871268,-0.03865121 ,-0.09828533,-0.16965256,0.72329379,0.00645563,0.00172503,0.00237881,0 .00490300,0.01231513,0.00329026,0.00584621,-0.00143936,0.00038086,-0.0 0169169,-0.00069099,-0.00050476,-0.04705828,0.03293519,-0.00936198,0.0 3261814,0.00124300,0.00115308,0.00152473,0.00943534,-0.02351319,-0.007 06186,0.00279236,-0.02184296,0.01734340,-0.00081564,0.00049432,0.00058 836,0.03271653,-0.21082059,0.03607202,-0.04530751,0.25568075,0.0019777 8,0.00182342,-0.00163846,0.00706407,-0.01847072,0.00122896,-0.00295965 ,0.03056544,-0.01245945,-0.00045412,0.00031662,-0.00044111,-0.00837741 ,0.03508665,-0.04135736,0.00254147,-0.04651082,0.05764187,0.00098378,0 .00035026,-0.00014601,-0.03260797,-0.00242732,0.00969099,0.00014553,0. 00079644,0.00062526,-0.00025455,-0.00011686,0.00007761,0.00163482,-0.0 0020913,0.01112473,0.00017004,0.00001575,0.00031393,0.04930169,0.00062 352,0.00060245,-0.00020534,-0.00342544,-0.06458514,0.06787816,0.001061 88,-0.00167666,-0.00145946,-0.00006098,0.00029826,-0.00023410,0.002549 31,0.00527256,-0.01323708,0.00010291,0.00035508,-0.00080933,0.00950804 ,0.09248215,0.00037840,-0.00004602,0.00027836,0.01069326,0.06819515,-0 .17298747,0.00061366,-0.00130484,-0.00129493,0.00007557,0.00008179,-0. 00033634,0.00713076,0.00020675,-0.02997719,0.00016707,-0.00035148,-0.0 0005213,-0.01711036,-0.08816710,0.21664134,-0.03594943,-0.00719730,0.0 1738290,-0.00000456,-0.00027386,0.00026069,0.00328108,0.00393162,-0.00 406122,0.00022435,0.00032681,-0.00017548,0.00039927,0.00097145,0.00013 665,0.00001715,0.00006711,-0.00008907,-0.00013308,-0.00009528,-0.00004 562,0.04840482,-0.00818051,-0.06363947,0.06314774,-0.00003079,0.000106 47,0.00043299,0.00142641,-0.02468753,0.02540849,0.00004989,-0.00051590 ,0.00028982,0.00104370,-0.00292615,-0.00011646,-0.00016087,-0.00026919 ,0.00039771,-0.00007467,-0.00010756,-0.00000325,0.00814255,0.08283456, 0.02126667,0.06868246,-0.18196825,0.00029921,0.00004789,0.00042761,-0. 00119687,0.01246611,-0.00372414,-0.00012201,-0.00022878,0.00084884,0.0 0031328,-0.00048004,0.00020362,-0.00003061,0.00010911,0.00007555,-0.00 010739,-0.00007806,-0.00008806,-0.02791534,-0.08320718,0.22454979,-0.0 4509202,0.02163702,-0.00432875,-0.00141082,0.00011924,0.00067910,-0.00 145482,-0.00160433,0.00147516,0.00004527,0.00032407,-0.00019972,0.0006 1367,0.00038923,-0.00077425,0.00009578,-0.00026420,0.00000284,0.000152 75,-0.00004885,0.00013560,-0.00058075,0.00012259,-0.00007057,0.6268451 7,0.01898153,-0.00080427,0.00037306,-0.00077486,-0.00052705,0.00117432 ,0.00012919,0.00019370,-0.00029156,-0.00010252,-0.00000122,0.00000774, 0.00004813,0.00005548,0.00024086,-0.00007364,0.00003286,-0.00004109,0. 00031776,-0.00006485,-0.00001981,0.00004879,-0.00031047,-0.00011645,-0 .24909279,0.33991395,0.00580957,-0.00404953,0.00832658,0.00205952,0.00 101657,-0.00258423,0.00088541,0.00037849,-0.00002058,-0.00008903,-0.00 013912,-0.00020241,-0.00031314,-0.00011560,0.00045646,-0.00000503,0.00 005226,0.00006155,-0.00068584,0.00010619,-0.00004195,-0.00001958,0.000 09297,-0.00031850,0.08470869,-0.20553156,0.44256913,0.00030146,0.00311 058,0.00015931,0.00006823,-0.00006481,0.00022498,-0.00049377,0.0002154 9,0.00000203,-0.00000530,0.00004992,0.00007549,-0.00004393,-0.00013056 ,0.00009524,0.00001617,0.00007553,0.00000195,0.00006952,-0.00001327,-0 .00004289,0.00000338,-0.00001755,0.00008844,-0.18330298,0.01962939,0.0 7395103,0.22446886,0.00336379,0.00438463,0.00324358,0.00048443,0.00021 607,0.00003535,-0.00086079,0.00053971,0.00001641,0.00004101,0.00008438 ,-0.00000604,-0.00022399,-0.00000048,0.00015584,0.00008005,0.00000925, 0.00003219,-0.00006990,-0.00002193,0.00000642,-0.00010960,-0.00000041, 0.00007710,0.01944350,-0.04108286,-0.01376843,-0.03836638,0.03454708,- 0.00010720,0.00356573,0.00091961,-0.00044532,0.00026534,0.00013204,-0. 00069171,0.00009504,0.00018372,0.00002654,0.00012688,-0.00002373,0.000 07026,0.00008634,-0.00007530,0.00004747,-0.00003919,-0.00000803,0.0000 0027,0.00000039,-0.00000858,0.00008304,0.00000764,-0.00011402,0.074534 59,-0.01414830,-0.07205483,-0.08522474,0.00462606,0.07811843,-0.000284 07,-0.00103110,-0.00041584,0.00018380,0.00013765,-0.00034758,0.0001056 6,0.00005412,-0.00001851,0.00000849,-0.00001397,-0.00000773,-0.0000394 8,-0.00007470,0.00002187,0.00000440,0.00003470,0.00000546,-0.00009346, 0.00002712,-0.00003620,-0.00073686,0.00041377,0.00002582,-0.03576425,- 0.00930019,0.01236331,-0.00343889,-0.00566693,0.01949725,0.04252981,-0 .00137126,-0.00237247,-0.00120811,-0.00006049,-0.00020132,0.00019856,0 .00020942,-0.00021113,0.00004283,0.00006560,-0.00001654,-0.00000343,0. 00000158,0.00002978,-0.00014192,0.00001592,-0.00004001,0.00000145,0.00 004201,-0.00000177,0.00002853,0.00042687,0.00012794,-0.00010684,-0.007 84189,-0.07948155,0.07431337,-0.00003896,0.00658310,0.00367616,-0.0036 4693,0.07979474,-0.00024245,-0.00117501,-0.00102155,-0.00011582,-0.000 03969,-0.00020553,0.00037484,-0.00006828,-0.00018507,-0.00001509,-0.00 005505,0.00015153,0.00009028,-0.00017466,-0.00001346,-0.00003845,0.000 06176,-0.00001337,0.00002268,0.00004303,-0.00003312,0.00002775,-0.0001 0859,0.00049395,0.00973011,0.07549273,-0.18584374,0.00909413,0.0079148 8,-0.01292826,-0.00905789,-0.10334082,0.21662845,0.00035634,-0.0001514 6,0.00034730,-0.03978640,0.01203180,0.00821606,0.00009089,0.00008436,- 0.00001315,0.00018884,-0.00010785,-0.00009289,-0.00166545,0.00101279,- 0.00105232,0.00003048,0.00000382,0.00039029,-0.00043571,-0.00000989,0. 00002646,-0.00007941,0.00003394,-0.00009953,-0.00174791,0.00219618,-0. 00101822,-0.00007778,0.00098667,-0.00161389,0.00006505,-0.00004169,-0. 00036489,0.71737763,-0.00095116,0.00002622,0.00166275,0.01610715,-0.00 025997,-0.00426274,0.00021618,-0.00026302,-0.00008411,-0.00009473,0.00 005644,0.00001918,0.00126686,-0.00041437,0.00012050,-0.00015972,-0.000 18428,-0.00011721,0.00027684,-0.00016827,0.00008742,-0.00021484,-0.000 01439,-0.00000885,-0.00062925,-0.00089331,0.00539547,0.00027656,-0.001 39599,0.00257524,-0.00028778,-0.00011821,-0.00027757,-0.10068932,0.219 60486,0.00208198,0.00146076,-0.00246035,0.00183311,-0.00066935,0.00699 781,-0.00025554,0.00041841,0.00008116,0.00001069,-0.00007427,-0.000009 86,-0.00083716,0.00034419,0.00007210,0.00001145,0.00015492,0.00012928, -0.00029619,0.00002089,-0.00010529,0.00041989,-0.00006315,-0.00003446, 0.00388803,0.00332580,-0.00708723,-0.00048186,0.00206996,-0.00313016,0 .00021065,-0.00046666,0.00015284,-0.22833132,-0.09910372,0.47681105,-0 .00035024,-0.00025260,0.00029872,-0.00082513,-0.00103820,0.00010971,0. 00006958,-0.00011675,-0.00002454,-0.00001516,0.00002856,0.00002824,0.0 0022557,-0.00009389,-0.00007535,-0.00001245,0.00000646,-0.00003183,-0. 00052552,0.00034295,0.00000331,-0.00007044,-0.00000305,0.00003906,0.00 012650,0.00003500,-0.00045550,0.00001153,-0.00001084,0.00019648,-0.000 03150,-0.00012405,-0.00006859,-0.03946996,-0.01376549,0.02402028,0.051 70111,-0.00000445,-0.00022065,-0.00034073,-0.00104698,-0.00169915,-0.0 0156100,0.00001955,-0.00005255,0.00002778,-0.00002509,0.00001296,0.000 01766,0.00043540,-0.00032137,0.00003195,0.00004433,0.00006510,-0.00010 654,0.00025489,0.00014241,-0.00014581,0.00001110,-0.00000533,0.0000294 3,-0.00028174,-0.00029796,-0.00020369,0.00022106,0.00021000,-0.0000093 2,-0.00016005,-0.00036992,-0.00006292,-0.01525227,-0.07232118,0.068160 66,0.01171446,0.06449853,-0.00037223,-0.00010173,-0.00014420,0.0012079 6,-0.00162000,-0.00016428,-0.00004648,0.00001635,0.00002527,0.00006444 ,-0.00003874,-0.00003947,-0.00024559,0.00009924,-0.00014040,0.00005812 ,-0.00008233,0.00008593,0.00004117,-0.00010944,0.00042642,0.00004000,0 .00000047,-0.00004339,0.00010327,-0.00031775,0.00026352,-0.00021084,0. 00011953,0.00016734,-0.00002244,-0.00009959,-0.00029608,0.02673470,0.0 6697427,-0.18919010,-0.04381013,-0.08898780,0.22210337,0.00034116,0.00 011475,-0.00035359,-0.00166560,0.00248875,0.00219210,-0.00001919,0.000 05546,-0.00003915,-0.00000697,0.00003759,0.00004302,-0.00032778,0.0002 2403,-0.00007077,-0.00002660,0.00010090,0.00002395,0.00008347,0.000004 14,-0.00006227,0.00003855,-0.00002207,0.00005837,-0.00095998,-0.000464 19,0.00137561,0.00047808,-0.00065327,0.00094776,0.00000623,-0.00001713 ,0.00027501,-0.15285968,0.07215107,-0.05460995,0.00219345,0.00404431,- 0.00297676,0.19252653,0.00005159,-0.00018887,0.00007784,0.00208174,0.0 0588909,0.00306988,-0.00014799,0.00019834,-0.00004893,0.00011526,-0.00 003924,-0.00002309,-0.00117364,0.00035196,-0.00005042,0.00005898,0.000 04979,0.00013199,-0.00001054,-0.00010308,0.00009017,-0.00002884,0.0000 3390,0.00000991,-0.00096607,-0.00018252,0.00146682,0.00066434,0.000562 89,-0.00121985,0.00018500,0.00022787,-0.00002656,0.07210401,-0.0855309 1,0.03003781,0.00973334,-0.00102996,0.01145815,-0.09398686,0.08045996, -0.00029066,0.00001029,-0.00002767,0.00100776,0.00352960,0.00053537,-0 .00004784,-0.00001482,-0.00000925,0.00000921,0.00004671,0.00001114,-0. 00018517,0.00009012,0.00001856,-0.00001125,0.00002033,-0.00001994,-0.0 0002898,0.00009422,-0.00014460,0.00001725,-0.00000481,0.00000387,0.002 36787,0.00085645,-0.00347425,-0.00133655,-0.00021062,0.00159224,-0.000 13518,0.00012836,0.00020831,-0.05523159,0.03035841,-0.05854677,-0.0136 0004,0.01547773,-0.01062881,0.05334536,-0.04277371,0.06357771,-0.07359 603,-0.02064635,-0.02655764,-0.00746134,-0.01994164,0.02312402,0.00046 233,-0.00783223,-0.00269582,-0.00006410,0.00083021,-0.00037853,-0.0000 4482,0.00048666,0.00099074,-0.00005016,0.00022187,0.00019834,-0.003475 07,-0.00392110,-0.00129070,0.00070755,-0.00085119,-0.00760389,-0.00086 376,0.00009254,0.00140688,-0.00015345,0.00096880,0.00041548,-0.0003543 4,-0.00057297,-0.00081264,0.00045408,0.00083069,-0.00078561,-0.0000202 3,-0.00052466,0.00039207,-0.00051855,-0.00000809,-0.00018715,0.2487386 4,-0.02487203,-0.03648095,-0.01367533,-0.02536682,-0.02551148,0.013866 59,-0.00958821,-0.02641951,-0.01319418,0.00014239,-0.00184248,-0.00124 175,0.00110373,-0.00100352,0.00015453,0.00014216,-0.00113714,0.0002813 2,-0.00089445,-0.00103115,0.00127871,0.00198244,0.00677064,-0.00239993 ,0.00128219,-0.00281365,0.00022852,-0.00031753,0.00060523,0.00053827,0 .00052595,0.00106055,-0.00049914,0.00129202,-0.00115971,0.00026727,-0. 00020355,0.00005674,0.00064209,-0.00042475,0.00050128,-0.00032815,-0.0 4201067,0.53548363,-0.02620076,0.00199089,-0.04104614,0.03183244,0.033 33114,0.00284923,0.00345089,-0.02488376,0.00253458,-0.00147117,0.00022 146,-0.00065040,0.00005596,-0.00188062,-0.01088693,0.00002410,-0.00123 809,-0.00069381,-0.00040565,0.00023989,-0.00000886,-0.01238892,-0.0060 2284,-0.02317190,0.00317131,-0.00090036,-0.00180918,-0.00030289,0.0000 7460,0.00075825,-0.00067478,0.00010861,-0.00020991,-0.00053350,0.00065 653,-0.00217726,0.00036476,0.00014749,-0.00000434,0.00025274,0.0002124 5,0.00078289,-0.00205654,0.01076244,0.17498817,0.01236777,0.01155030,- 0.00466525,-0.11966979,-0.07549885,-0.02533523,0.00332898,-0.00602234, 0.00395683,-0.00078255,0.00030570,0.00005515,0.00410525,-0.01716599,-0 .01896573,-0.00112264,-0.00025238,-0.00120157,-0.00938782,-0.01626642, 0.00813885,-0.00150524,-0.00124770,-0.00149335,0.00119311,0.00042929,- 0.00128715,0.00002965,-0.00032934,0.00032964,-0.00023656,-0.00018680,0 .00016909,-0.00233717,0.00164366,-0.00238329,0.00012271,-0.00036098,-0 .00121231,0.00105669,0.00151778,0.00182093,-0.04637420,-0.02442589,0.0 0782201,0.20452195,0.00591831,0.01301312,0.00581793,-0.07688718,-0.101 61502,-0.00824339,0.00398076,-0.00847949,0.00301181,0.00034691,0.00109 238,0.00088004,-0.01705299,-0.03831185,-0.03515543,0.00101428,-0.00043 063,-0.00156158,-0.02156280,-0.02301544,0.00921879,-0.00013191,-0.0002 7606,-0.00101206,0.00098583,0.00059241,-0.00052842,-0.00019787,-0.0003 5599,0.00010253,-0.00023108,-0.00015868,-0.00014863,0.00039146,0.00087 109,-0.00185085,0.00020568,-0.00025324,-0.00031635,0.00008983,-0.00022 038,0.00033401,-0.02294057,-0.05916887,0.04441127,0.14354634,0.2311201 9,-0.00143291,-0.00011857,-0.02430780,-0.04286108,-0.02854927,-0.05833 320,-0.00311712,0.00281342,-0.00569375,0.00104868,0.00028932,0.0007261 8,-0.01427386,-0.02579003,-0.00446858,0.00124870,0.00018858,-0.0008466 6,0.01746247,0.01959938,-0.00023785,-0.00217900,-0.00171339,-0.0007132 8,-0.00107328,-0.00000069,0.00053001,0.00022378,-0.00002915,-0.0003047 4,0.00018007,-0.00010278,0.00019792,-0.00049109,-0.00001642,0.00095969 ,-0.00029305,0.00000011,-0.00026511,-0.00002252,0.00024630,-0.00003276 ,0.00891129,0.05938188,-0.08634836,0.04696208,-0.02717653,0.18513808,0 .01230542,-0.00680212,-0.00127747,-0.00230946,0.00050844,-0.00211468,- 0.00025802,-0.00300613,-0.00072270,-0.00007736,-0.00044108,-0.00011224 ,0.00044824,0.00037135,-0.00057247,0.00012396,-0.00028259,-0.00001053, 0.00062870,0.00056194,0.00049823,-0.00023240,0.00090833,-0.00059034,0. 00026922,-0.00145230,-0.00082867,0.00006354,0.00013948,0.00029304,0.00 029250,0.00053387,0.00016869,0.00012675,-0.00070956,0.00014117,0.00000 986,0.00023012,-0.00000891,0.00014143,0.00023214,0.00003017,-0.0824119 5,0.13467270,0.01930233,0.01005628,-0.00029777,-0.00054771,0.06341873, -0.00164811,-0.02039550,-0.01201120,0.00472914,-0.00055591,0.00430226, -0.00237431,0.00159173,-0.00233665,-0.00000238,0.00004280,0.00062447,0 .00005273,-0.00129812,0.00069547,-0.00010591,0.00084090,-0.00001043,-0 .00105807,-0.00062416,-0.00107070,-0.00110278,-0.00186012,0.00170756,- 0.00129033,0.00129000,-0.00003355,0.00054716,-0.00027460,-0.00047236,- 0.00012236,-0.00072849,0.00064999,-0.00061766,0.00028069,0.00027013,0. 00014775,0.00005799,-0.00038539,0.00030108,-0.00032438,-0.00000746,0.1 2707431,-0.39095830,-0.05418538,-0.00122422,-0.01993933,0.00412806,-0. 12547997,0.43417930,0.00181068,-0.01595849,-0.00497189,-0.00213920,-0. 00139157,0.00079211,-0.00179424,-0.00076924,-0.00158879,0.00011403,-0. 00021064,0.00014159,-0.00007283,0.00013154,0.00083405,0.00013140,0.000 28476,0.00009283,-0.00029274,-0.00036949,-0.00033310,-0.00019285,0.000 58703,0.00023332,-0.00065144,-0.00026240,0.00044949,0.00006290,-0.0000 7306,-0.00015974,0.00033857,0.00014140,-0.00005002,-0.00000963,0.00013 631,0.00039315,-0.00007346,-0.00008586,-0.00014971,-0.00000879,-0.0001 0223,-0.00008643,0.01689038,-0.05532689,-0.01771587,-0.00070146,0.0127 4671,-0.00575029,-0.01469070,0.06020458,0.02752903,-0.01425740,-0.0070 3682,0.02850678,-0.14642927,0.06818625,-0.04386415,-0.00229598,0.00126 648,0.00342100,0.00004711,-0.00000556,-0.00006304,-0.01883959,0.022935 04,0.00944262,-0.00041310,0.00005897,0.00048938,-0.00383043,0.00806741 ,-0.00875933,-0.00234952,0.00066420,0.00060132,0.00497582,0.01001830,- 0.01739916,-0.00161169,-0.00040582,-0.00110276,-0.00050127,0.00349017, 0.00029217,-0.47227379,0.03394995,0.22806220,-0.01212480,-0.00168622,0 .01742553,-0.03819885,0.01063723,0.01179905,-0.00190619,0.00036175,-0. 00172445,-0.05219027,-0.01399708,-0.01274276,-0.00034174,-0.00045609,0 .00000695,0.81854519,-0.00300553,0.00598576,0.00565346,0.06559715,-0.0 9644040,0.02928400,0.00208792,-0.00105413,-0.00119406,-0.00060031,-0.0 0000540,0.00004519,0.02355264,-0.01691668,-0.00840241,0.00034334,-0.00 044055,-0.00080256,0.01357930,-0.00747950,0.01159892,0.00048031,0.0003 2843,0.00014269,0.01125621,-0.01373767,0.02728657,0.00012774,-0.003065 08,-0.00122707,0.00326428,0.00498347,0.00414963,0.03873551,-0.06203137 ,-0.01657378,-0.00922341,0.00554820,0.00943741,0.01715549,0.00178449,- 0.00586933,-0.00140377,0.00062409,-0.00204795,-0.01683981,0.00520083,- 0.00373776,-0.00020198,-0.00002363,0.00012211,-0.12892867,0.26984810,0 .02140102,0.00806203,-0.02300368,-0.03910424,0.02650499,-0.07112469,0. 00412834,-0.00219946,-0.00350374,-0.00067755,0.00009155,0.00008795,0.0 1439919,-0.01070702,0.00416007,-0.00025003,-0.00081792,-0.00161748,-0. 01999162,0.01631056,-0.01178471,0.00138030,-0.00010662,-0.00011504,-0. 02053305,0.02902714,-0.03157644,-0.00174813,-0.00084477,-0.00086813,0. 00071043,0.00389274,0.00084394,0.22087901,-0.01386240,-0.18676030,0.03 130989,0.00401657,-0.02260912,-0.00142502,-0.00075514,0.00738836,0.002 18458,-0.00015173,-0.00101550,-0.01403363,-0.00315214,0.00090570,-0.00 036075,0.00056971,0.00030913,-0.21910723,-0.10573271,0.51882660,-0.194 46994,0.02242763,0.07622464,0.00092042,0.01543728,-0.01873712,-0.01907 965,0.02557825,0.00430806,0.00000296,-0.00036036,0.00016534,-0.0019341 9,0.00276345,-0.00100954,0.00009410,0.00015016,0.00011479,-0.00242682, 0.00099216,-0.00051385,-0.01143444,-0.00221686,0.01653768,-0.36313993, 0.20933447,-0.16045857,-0.03638265,0.02118924,-0.00725609,-0.00171514, 0.00911685,-0.00952888,-0.00795727,-0.00921654,0.02730135,-0.00101450, 0.00236708,0.00283862,-0.00228227,-0.00105922,0.00065710,-0.03306808,- 0.01340145,-0.02051836,-0.00317627,-0.00317978,0.00299771,-0.00225391, 0.00263002,0.00127240,-0.05600370,-0.01597647,0.02083824,0.73532096,0. 01812883,-0.05614502,-0.00925043,0.01098803,-0.00864144,0.02100563,0.0 3040821,-0.01836709,-0.00796546,-0.00023749,-0.00191556,0.00002350,0.0 0370918,-0.00457601,0.00116469,-0.00083955,-0.00000259,-0.00020661,0.0 0128261,-0.00027331,0.00031627,-0.00723463,0.00441057,0.00436594,0.206 45971,-0.20188139,0.11403321,0.01422937,-0.00154464,0.00145041,0.01589 257,-0.00910694,0.01766508,-0.01200241,0.00391596,0.01227065,0.0026177 4,0.00597966,0.00331184,-0.00119898,-0.00244010,-0.00173716,-0.0098530 4,0.00242588,-0.00099566,0.00082892,0.00033574,0.00058616,0.00051559,- 0.00130170,0.00019527,-0.00711920,-0.09310981,0.04985491,-0.26657595,0 .38223765,0.05668895,-0.00439524,-0.08094312,-0.01571184,0.01938845,-0 .01870386,0.00621380,-0.01173506,0.00474517,0.00028349,0.00030001,0.00 000378,-0.00012807,0.00203293,-0.00252730,-0.00007791,-0.00029862,-0.0 0016839,-0.00029435,0.00037668,0.00008794,0.02731851,0.00098116,-0.016 54550,-0.15316537,0.11113197,-0.14764350,0.00536856,-0.00343988,0.0078 0408,-0.02263734,0.02293833,-0.01787672,0.03225794,0.00974682,-0.03609 544,0.00206220,0.00359446,0.00060334,0.00105497,-0.00180126,-0.0011477 9,-0.01214457,-0.00058483,0.00382702,0.00202421,0.00262256,-0.00115549 ,0.00140365,-0.00263867,0.00003099,0.00471580,0.05786774,-0.17854332,0 .06476694,-0.20608869,0.48424808||-0.00013732,-0.00009135,-0.00016262, -0.00006137,-0.00002346,0.00003105,-0.00002299,0.00004867,0.00004764,0 .00000519,-0.00000885,0.00000403,0.00002209,0.00001177,-0.00002633,-0. 00000275,0.00002280,0.00000005,0.00000551,0.00000505,-0.00001891,0.000 01280,-0.00000047,0.00003871,0.00786712,0.00277395,-0.01112395,-0.0000 0442,0.00001288,-0.00000772,-0.00000707,0.00001451,-0.00001479,0.00547 527,-0.00793382,0.01094737,-0.00000116,-0.00000287,0.00001451,0.000003 55,-0.00000349,0.00000822,-0.00000133,0.00015870,0.00018430,0.00003818 ,0.00000795,-0.00004739,0.00004584,-0.00012105,-0.00005517,-0.00609153 ,0.00788110,-0.01106718,-0.00714560,-0.00275202,0.01124819|||@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 12:38:30 2018.