Default is to use a total of 7 processors: 7 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8516. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18462 0.41538 0. C 1.24856 0.1302 0.78891 C 2.22505 1.15263 1.15392 C 2.01478 2.49836 0.63947 C 0.87207 2.73345 -0.2316 C -0.01089 1.7487 -0.5268 H 3.56852 -0.20947 2.12835 H -0.54864 -0.3466 -0.26419 H 1.41063 -0.8728 1.18152 C 3.36988 0.81117 1.83345 C 2.95545 3.48288 0.83923 H 0.74869 3.74154 -0.62813 H -0.87514 1.9244 -1.16301 H 3.65459 3.48234 1.6699 O 4.50241 2.65314 -0.11912 O 4.54471 0.16983 -0.95513 S 4.80693 1.23065 -0.04243 H 3.96731 1.52615 2.38206 H 2.92899 4.4193 0.29355 Add virtual bond connecting atoms O15 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O15 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3744 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3762 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1464 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4567 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4238 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8021 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4833 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7139 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5551 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3686 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0759 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5345 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4425 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6428 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2934 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7438 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5161 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6248 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1103 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2606 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1507 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.988 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.86 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5067 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.1492 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.6106 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4241 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 99.3431 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.8812 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.6551 calculate D2E/DX2 analytically ! ! A26 A(15,11,19) 97.8186 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 122.791 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 114.578 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.9435 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8854 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3214 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4245 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1817 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4179 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8832 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2836 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -172.9665 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.7312 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2317 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6479 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0178 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3004 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0696 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.078 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.9517 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.824 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 26.3023 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.4035 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3395 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.7915 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9515 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.8816 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 61.178 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.5267 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.9182 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -111.0222 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.6735 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4946 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9217 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2791 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3046 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.9445 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,17) -164.1993 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 100.7945 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 133.9614 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184615 0.415385 0.000000 2 6 0 1.248561 0.130204 0.788910 3 6 0 2.225048 1.152634 1.153922 4 6 0 2.014778 2.498359 0.639469 5 6 0 0.872065 2.733454 -0.231599 6 6 0 -0.010893 1.748698 -0.526799 7 1 0 3.568515 -0.209468 2.128348 8 1 0 -0.548643 -0.346602 -0.264186 9 1 0 1.410632 -0.872803 1.181515 10 6 0 3.369883 0.811174 1.833454 11 6 0 2.955452 3.482877 0.839227 12 1 0 0.748691 3.741540 -0.628131 13 1 0 -0.875138 1.924397 -1.163005 14 1 0 3.654592 3.482340 1.669895 15 8 0 4.502414 2.653136 -0.119124 16 8 0 4.544705 0.169827 -0.955128 17 16 0 4.806926 1.230648 -0.042432 18 1 0 3.967311 1.526155 2.382062 19 1 0 2.928994 4.419304 0.293545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354876 0.000000 3 C 2.457324 1.460179 0.000000 4 C 2.845558 2.493507 1.455971 0.000000 5 C 2.428924 2.821365 2.499845 1.455961 0.000000 6 C 1.446881 2.436563 2.859991 2.454693 1.355176 7 H 4.046120 2.700307 2.147029 3.458784 4.636915 8 H 1.089993 2.136890 3.457181 3.934657 3.392082 9 H 2.135070 1.089233 2.183215 3.467498 3.910503 10 C 3.696503 2.460650 1.374411 2.471539 3.768116 11 C 4.217979 3.762502 2.462226 1.376244 2.459432 12 H 3.431623 3.911473 3.472431 2.180662 1.090273 13 H 2.180086 3.396940 3.946508 3.453977 2.138880 14 H 4.922957 4.219234 2.781610 2.172323 3.452386 15 O 4.864680 4.216310 3.009742 2.605331 3.632979 16 O 4.470230 3.729317 3.285546 3.790162 4.536955 17 S 4.693848 3.816290 2.846655 3.141364 4.216318 18 H 4.606172 3.446508 2.164099 2.791809 4.227215 19 H 4.863039 4.633101 3.450641 2.155338 2.710871 6 7 8 9 10 6 C 0.000000 7 H 4.867893 0.000000 8 H 2.179088 4.763824 0.000000 9 H 3.436763 2.448053 2.491124 0.000000 10 C 4.228403 1.080799 4.592971 2.664483 0.000000 11 C 3.697649 3.958673 5.306704 4.634175 2.880666 12 H 2.135101 5.582119 4.304467 5.000515 4.638652 13 H 1.087450 5.927262 2.464125 4.306489 5.313966 14 H 4.611590 3.721160 6.005718 4.923529 2.691271 15 O 4.621055 3.757366 5.876449 4.866521 2.913419 16 O 4.840431 3.256476 5.165878 3.933794 3.093173 17 S 4.869740 2.884421 5.587398 4.178201 2.400000 18 H 4.933265 1.798832 5.559109 3.705795 1.081244 19 H 4.055618 5.020062 5.926119 5.576765 3.947696 11 12 13 14 15 11 C 0.000000 12 H 2.662675 0.000000 13 H 4.594694 2.494979 0.000000 14 H 1.085728 3.713808 5.565156 0.000000 15 O 2.000000 3.941338 5.526193 2.146385 0.000000 16 O 4.089222 5.222431 5.700564 4.319235 2.620594 17 S 3.045950 4.808003 5.832909 3.054514 1.456737 18 H 2.689416 4.932414 6.014600 2.105145 2.795059 19 H 1.084142 2.462229 4.776769 1.816242 2.401103 16 17 18 19 16 O 0.000000 17 S 1.423768 0.000000 18 H 3.648266 2.582721 0.000000 19 H 4.714633 3.715782 3.716223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557428 -1.104793 -0.264848 2 6 0 -1.493482 -1.389974 0.524062 3 6 0 -0.516995 -0.367544 0.889074 4 6 0 -0.727265 0.978181 0.374621 5 6 0 -1.869978 1.213276 -0.496447 6 6 0 -2.752936 0.228520 -0.791647 7 1 0 0.826472 -1.729646 1.863500 8 1 0 -3.290686 -1.866780 -0.529034 9 1 0 -1.331411 -2.392981 0.916667 10 6 0 0.627840 -0.709004 1.568606 11 6 0 0.213409 1.962699 0.574379 12 1 0 -1.993352 2.221362 -0.892979 13 1 0 -3.617181 0.404219 -1.427853 14 1 0 0.912549 1.962162 1.405047 15 8 0 1.760371 1.132958 -0.383972 16 8 0 1.802662 -1.350351 -1.219976 17 16 0 2.064883 -0.289530 -0.307280 18 1 0 1.225268 0.005977 2.117214 19 1 0 0.186951 2.899126 0.028697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6538553 0.8075517 0.6944919 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.832838312604 -2.087755888523 -0.500490079472 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 -2.822271742054 -2.626669838134 0.990333764023 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 -0.976978776912 -0.694557112577 1.680106479240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.374331539812 1.848494579954 0.707931200999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.533746166850 2.292759703609 -0.938148762122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.202294937879 0.431840523784 -1.495995916550 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 H7 Shell 7 S 6 bf 25 - 25 1.561805971191 -3.268556808777 3.521504756003 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 26 - 26 -6.218495089641 -3.527702662007 -0.999729267614 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 H9 Shell 9 S 6 bf 27 - 27 -2.516001901496 -4.522078371607 1.732249692425 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 C10 Shell 10 SP 6 bf 28 - 31 1.186445852848 -1.339822956280 2.964235857772 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 C11 Shell 11 SP 6 bf 32 - 35 0.403284664711 3.708964007058 1.085419113852 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 H12 Shell 12 S 6 bf 36 - 36 -3.766889275428 4.197766157518 -1.687485645047 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.835481305984 0.763863484177 -2.698251020648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.724467793276 3.707949249550 2.655154141203 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 O15 Shell 15 SP 6 bf 39 - 42 3.326619212866 2.140980812088 -0.725601815326 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 O16 Shell 16 SP 6 bf 43 - 46 3.406537711060 -2.551793099704 -2.305420421322 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 S17 Shell 17 SPD 6 bf 47 - 55 3.902063548774 -0.547131924154 -0.580674938742 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 H18 Shell 18 S 6 bf 56 - 56 2.315421130964 0.011295345663 4.000954732082 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.353286256634 5.478554579536 0.054229578206 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2090682119 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) = -0.504003699740E-02 A.U. after 22 cycles NFock= 21 Conv=0.85D-08 -V/T= 0.9999 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 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= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.23D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.02D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.03D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=5.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.39D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.97D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.82D-09 Max=5.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16900 -1.09745 -1.08409 -1.01331 -0.98675 Alpha occ. eigenvalues -- -0.90046 -0.84439 -0.77143 -0.75029 -0.71332 Alpha occ. eigenvalues -- -0.63111 -0.60885 -0.58883 -0.56832 -0.54589 Alpha occ. eigenvalues -- -0.53564 -0.52462 -0.51721 -0.50978 -0.49445 Alpha occ. eigenvalues -- -0.47793 -0.45356 -0.44421 -0.43186 -0.42726 Alpha occ. eigenvalues -- -0.39684 -0.37451 -0.34296 -0.30778 Alpha virt. eigenvalues -- -0.03032 -0.01400 0.01948 0.03310 0.04589 Alpha virt. eigenvalues -- 0.09472 0.10284 0.14430 0.14604 0.16292 Alpha virt. eigenvalues -- 0.17248 0.18420 0.18876 0.19558 0.20823 Alpha virt. eigenvalues -- 0.20995 0.21210 0.21600 0.21707 0.22554 Alpha virt. eigenvalues -- 0.22798 0.22944 0.23677 0.27938 0.28916 Alpha virt. eigenvalues -- 0.29467 0.30091 0.33089 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16900 -1.09745 -1.08409 -1.01331 -0.98675 1 1 C 1S 0.01453 -0.23455 -0.22809 0.37705 -0.14603 2 1PX 0.00821 -0.06741 -0.05696 0.01980 -0.08296 3 1PY 0.00434 -0.05878 -0.05216 0.06429 0.08531 4 1PZ 0.00329 -0.02739 -0.02265 -0.00488 -0.07994 5 2 C 1S 0.03083 -0.25783 -0.22660 0.15739 -0.36413 6 1PX 0.01307 -0.00176 0.01630 -0.15043 -0.04615 7 1PY 0.01317 -0.09187 -0.06983 0.00146 -0.01878 8 1PZ 0.00071 0.02596 0.03095 -0.09741 -0.02369 9 3 C 1S 0.08476 -0.34171 -0.21180 -0.26282 -0.32233 10 1PX 0.03071 0.02289 0.05371 -0.15039 -0.03498 11 1PY 0.00678 -0.03967 -0.00051 -0.08123 0.18351 12 1PZ -0.00876 0.03816 0.03584 -0.06071 -0.05972 13 4 C 1S 0.06223 -0.35076 -0.19516 -0.28594 0.27635 14 1PX 0.02264 -0.00073 0.05348 -0.16806 -0.03325 15 1PY -0.01658 0.04979 0.04806 -0.04313 0.19471 16 1PZ 0.00357 0.00439 0.01605 -0.08487 -0.09141 17 5 C 1S 0.02073 -0.26568 -0.21853 0.13616 0.38594 18 1PX 0.00940 -0.02907 0.00057 -0.13639 0.02571 19 1PY -0.00711 0.07758 0.07281 -0.10339 0.00989 20 1PZ 0.00603 -0.04212 -0.02393 -0.05857 0.01521 21 6 C 1S 0.01269 -0.23250 -0.22258 0.36203 0.18815 22 1PX 0.00736 -0.07870 -0.06527 0.03495 0.05537 23 1PY -0.00057 0.00562 0.01004 -0.05252 0.13103 24 1PZ 0.00432 -0.05415 -0.04723 0.03963 -0.00176 25 7 H 1S 0.02927 -0.05185 -0.02879 -0.09999 -0.14251 26 8 H 1S 0.00296 -0.06666 -0.06865 0.14433 -0.05934 27 9 H 1S 0.01093 -0.07799 -0.06960 0.04127 -0.16710 28 10 C 1S 0.08403 -0.17069 -0.06868 -0.29641 -0.31492 29 1PX 0.00205 0.07024 0.05259 0.06592 0.09928 30 1PY 0.01578 -0.04161 0.00207 -0.05893 0.02044 31 1PZ -0.04005 0.04620 0.02445 0.04084 0.04542 32 11 C 1S 0.04148 -0.20501 -0.04641 -0.35312 0.30480 33 1PX 0.00169 0.04247 0.05635 0.05054 -0.08529 34 1PY -0.02972 0.08136 0.01855 0.08231 -0.02116 35 1PZ -0.00322 0.01287 0.00114 -0.01340 -0.04194 36 12 H 1S 0.00590 -0.08364 -0.06643 0.03094 0.17908 37 13 H 1S 0.00245 -0.06542 -0.06621 0.13692 0.07583 38 14 H 1S 0.02421 -0.08642 -0.00060 -0.15685 0.09346 39 15 O 1S 0.38273 -0.31858 0.54712 0.14567 0.03021 40 1PX 0.02300 0.00869 0.04488 0.06711 -0.02934 41 1PY -0.22859 0.07816 -0.16851 -0.06721 0.02113 42 1PZ -0.00662 -0.03901 0.02192 -0.03835 0.00623 43 16 O 1S 0.49486 0.36660 -0.39301 -0.03143 0.05558 44 1PX 0.03381 0.03368 -0.02674 0.00768 0.00788 45 1PY 0.22202 0.08302 -0.06381 0.00867 0.01194 46 1PZ 0.16195 0.07997 -0.08435 -0.01300 -0.00124 47 17 S 1S 0.62323 0.02733 0.07703 0.04025 -0.00964 48 1PX -0.12284 0.02790 -0.00949 0.03352 0.01435 49 1PY 0.00563 -0.25377 0.36518 0.08254 -0.00095 50 1PZ -0.18732 -0.12467 0.08952 -0.04402 -0.04274 51 1D 0 -0.02073 0.01958 -0.03410 -0.01144 -0.00005 52 1D+1 0.01239 0.00993 -0.00700 0.00381 0.00404 53 1D-1 0.05882 0.03710 -0.03934 -0.00505 0.00740 54 1D+2 -0.07919 0.00202 -0.02824 -0.01929 -0.00345 55 1D-2 -0.00283 0.02192 -0.03019 -0.00460 -0.00163 56 18 H 1S 0.03974 -0.07235 -0.01007 -0.13589 -0.09934 57 19 H 1S 0.00990 -0.06923 -0.01594 -0.12475 0.14482 6 7 8 9 10 O O O O O Eigenvalues -- -0.90046 -0.84439 -0.77143 -0.75029 -0.71332 1 1 C 1S 0.31328 0.26140 0.11797 0.12534 0.20584 2 1PX 0.07193 -0.16466 -0.13262 0.00522 -0.05602 3 1PY -0.14456 0.06665 0.14120 -0.11569 -0.13217 4 1PZ 0.09170 -0.13110 -0.12843 0.03602 0.00357 5 2 C 1S 0.27602 -0.20351 -0.30068 -0.00725 -0.13455 6 1PX -0.16807 -0.11176 -0.02645 -0.14021 -0.19834 7 1PY -0.04845 -0.06565 0.18072 -0.08010 -0.05542 8 1PZ -0.09369 -0.06079 -0.06751 -0.07680 -0.11237 9 3 C 1S -0.14725 -0.17047 0.18252 -0.17278 -0.14327 10 1PX -0.14025 0.22414 0.00360 0.04957 0.10435 11 1PY 0.02217 -0.01770 0.31445 0.05160 0.13710 12 1PZ -0.08249 0.13555 -0.07983 -0.01187 0.04930 13 4 C 1S 0.09036 -0.21300 0.23132 0.10664 0.17625 14 1PX 0.14515 0.17344 0.08688 -0.06465 -0.11976 15 1PY 0.13837 0.12647 -0.24919 0.10605 0.04519 16 1PZ 0.04617 0.07047 0.14025 -0.06682 -0.09915 17 5 C 1S -0.30387 -0.16244 -0.28138 0.08655 0.10872 18 1PX 0.13162 -0.15460 0.05635 0.12527 0.20290 19 1PY 0.05916 -0.03963 -0.16805 0.08486 0.08335 20 1PZ 0.06799 -0.09701 0.09160 0.06209 0.11420 21 6 C 1S -0.24745 0.31555 0.09497 -0.15431 -0.20242 22 1PX -0.04636 -0.12405 -0.07316 0.04301 0.06879 23 1PY -0.20778 -0.13835 -0.22945 -0.03721 -0.10535 24 1PZ 0.03033 -0.04349 0.02108 0.04018 0.07929 25 7 H 1S -0.14386 0.16247 -0.17521 0.07008 0.15375 26 8 H 1S 0.15717 0.17329 0.06646 0.09752 0.17378 27 9 H 1S 0.11521 -0.07629 -0.25226 0.01184 -0.07224 28 10 C 1S -0.32411 0.33171 -0.16160 0.09472 0.24588 29 1PX 0.03317 0.08931 -0.05465 0.15562 0.12359 30 1PY 0.00045 0.01777 0.14702 -0.00322 -0.00034 31 1PZ 0.01371 0.05910 -0.07580 0.03034 0.13405 32 11 C 1S 0.37501 0.26052 -0.14940 -0.06616 -0.21951 33 1PX -0.00956 0.09756 -0.05024 -0.14225 -0.11468 34 1PY 0.00540 0.05603 -0.17891 -0.03749 -0.12148 35 1PZ -0.00161 0.05482 0.04613 -0.01245 -0.08660 36 12 H 1S -0.12705 -0.06166 -0.24585 0.06437 0.05751 37 13 H 1S -0.11886 0.20053 0.04892 -0.10782 -0.16462 38 14 H 1S 0.16218 0.18904 -0.07512 -0.08778 -0.17899 39 15 O 1S 0.05764 -0.03803 -0.08436 -0.43775 0.25376 40 1PX -0.04907 -0.05567 0.01659 0.08312 -0.00836 41 1PY 0.05017 0.04194 -0.06865 -0.27282 0.12744 42 1PZ 0.01943 0.06342 -0.01206 0.00531 -0.03993 43 16 O 1S 0.06803 -0.00697 -0.05055 -0.42189 0.27531 44 1PX 0.00506 -0.00858 0.00206 0.03641 -0.03502 45 1PY 0.00354 -0.00909 0.02149 0.14586 -0.13312 46 1PZ -0.01013 0.01985 0.00590 0.14754 -0.10649 47 17 S 1S -0.04449 0.02185 0.04343 0.44049 -0.27443 48 1PX 0.01136 -0.03054 -0.00417 0.02023 -0.01974 49 1PY -0.00221 -0.03943 0.01792 0.00693 0.00126 50 1PZ -0.04553 0.07184 -0.01174 0.08317 -0.00116 51 1D 0 0.00021 0.00733 -0.00239 -0.00038 0.00058 52 1D+1 0.00432 -0.00490 0.00013 -0.00457 -0.00093 53 1D-1 0.00894 0.00409 -0.00192 -0.01378 -0.00279 54 1D+2 -0.00145 0.01065 0.00057 0.00579 -0.00612 55 1D-2 -0.00217 0.00085 -0.00235 -0.00052 0.00129 56 18 H 1S -0.13073 0.21428 -0.06700 0.10313 0.18802 57 19 H 1S 0.17405 0.12975 -0.17620 -0.04820 -0.13999 11 12 13 14 15 O O O O O Eigenvalues -- -0.63111 -0.60885 -0.58883 -0.56832 -0.54589 1 1 C 1S -0.03339 -0.02669 0.18297 0.02318 -0.02897 2 1PX 0.26328 0.10517 -0.11341 -0.04036 -0.11185 3 1PY 0.20948 -0.25210 -0.13331 -0.01353 -0.09882 4 1PZ 0.11715 0.14547 -0.04746 0.06364 -0.00851 5 2 C 1S -0.00997 0.08012 -0.17988 -0.01570 0.00344 6 1PX -0.10244 -0.20218 -0.03938 -0.07068 0.01569 7 1PY 0.22903 -0.19295 0.18081 0.06026 -0.07775 8 1PZ -0.12912 -0.07379 -0.09929 0.06393 0.08471 9 3 C 1S -0.10162 -0.03068 0.20258 0.06139 0.01411 10 1PX -0.14344 0.08900 0.15917 -0.08855 -0.10171 11 1PY 0.06190 0.26430 -0.03219 0.06512 0.10743 12 1PZ -0.09980 -0.00729 0.05616 0.19174 0.00117 13 4 C 1S -0.09249 -0.02356 -0.20674 -0.01992 0.08078 14 1PX -0.12945 0.16168 -0.10877 -0.12182 -0.08062 15 1PY -0.15377 -0.16921 -0.14317 0.02459 -0.10678 16 1PZ -0.02933 0.16911 -0.06515 0.21205 0.04263 17 5 C 1S -0.00073 0.08342 0.17239 0.02034 0.00406 18 1PX -0.01852 -0.22995 0.00240 -0.08285 0.02442 19 1PY -0.27123 0.04130 0.20580 0.06315 -0.00344 20 1PZ 0.07463 -0.16546 -0.07874 0.05417 0.05548 21 6 C 1S -0.04360 -0.02863 -0.19092 -0.02507 -0.00319 22 1PX 0.30163 0.02727 0.12879 -0.02272 -0.09936 23 1PY -0.00736 0.30232 -0.03411 0.03402 0.04767 24 1PZ 0.20794 -0.07151 0.08536 0.06020 -0.04920 25 7 H 1S 0.07639 -0.20646 -0.17393 -0.03490 0.04972 26 8 H 1S -0.24918 0.03223 0.21788 0.02712 0.09052 27 9 H 1S -0.17784 0.11068 -0.23651 -0.03921 0.07655 28 10 C 1S 0.06899 -0.06102 -0.03082 0.03351 -0.00437 29 1PX 0.25064 0.07987 -0.24946 -0.09881 0.05886 30 1PY 0.01653 0.31281 0.13213 0.11134 -0.02883 31 1PZ 0.14569 -0.01054 -0.21837 0.18140 0.10909 32 11 C 1S 0.05735 -0.05685 0.00568 0.05921 -0.03769 33 1PX 0.22882 0.15588 0.22128 -0.07153 0.09125 34 1PY 0.13913 -0.22893 0.26709 0.15056 -0.01860 35 1PZ 0.10464 0.21998 -0.00997 0.23845 0.04224 36 12 H 1S -0.18010 0.11638 0.24425 0.04558 -0.01789 37 13 H 1S -0.25695 0.02965 -0.20439 -0.02135 0.08095 38 14 H 1S 0.19188 0.16199 0.09452 0.12518 0.05164 39 15 O 1S 0.01290 -0.02764 0.02012 -0.09832 0.26588 40 1PX -0.02321 -0.07577 -0.05373 0.47717 0.09466 41 1PY 0.06505 -0.02130 0.08146 -0.14184 0.48762 42 1PZ 0.11013 0.15542 0.03273 -0.14991 -0.02026 43 16 O 1S -0.00725 0.06348 -0.07214 0.12521 -0.26269 44 1PX 0.00568 -0.05171 -0.01035 0.25928 0.34918 45 1PY -0.01695 -0.06443 0.06021 -0.02771 0.20754 46 1PZ 0.05182 0.00218 0.07304 -0.29286 0.33793 47 17 S 1S 0.04119 -0.01107 0.03199 -0.01775 0.07191 48 1PX 0.00252 -0.06841 -0.04047 0.37508 0.26325 49 1PY -0.04677 -0.00082 -0.05459 0.21358 -0.30047 50 1PZ 0.08777 0.10341 0.00281 -0.18083 -0.05579 51 1D 0 0.00362 -0.00382 0.00413 0.00552 0.02494 52 1D+1 -0.00330 -0.00352 0.00098 -0.01532 -0.01189 53 1D-1 0.01404 0.01582 0.01168 -0.01842 0.05614 54 1D+2 0.00199 0.00287 0.01108 -0.03628 -0.00791 55 1D-2 0.00325 -0.00661 0.00615 0.00141 0.02896 56 18 H 1S 0.18930 0.13884 -0.12200 0.09445 0.04538 57 19 H 1S 0.06653 -0.23195 0.16922 0.03879 -0.04231 16 17 18 19 20 O O O O O Eigenvalues -- -0.53564 -0.52462 -0.51721 -0.50978 -0.49445 1 1 C 1S -0.01700 0.02533 -0.05527 -0.05229 0.00566 2 1PX -0.19888 0.21983 -0.15613 0.11336 -0.07773 3 1PY -0.02521 0.09285 -0.14400 -0.00099 0.34336 4 1PZ -0.12361 0.12204 -0.02620 0.03099 0.00062 5 2 C 1S 0.00894 0.06633 0.02350 0.05179 0.07085 6 1PX 0.19529 -0.07558 0.07132 -0.06359 0.06435 7 1PY 0.01584 0.41157 -0.02558 -0.13400 -0.03790 8 1PZ 0.11739 -0.15866 0.10452 -0.04576 0.22106 9 3 C 1S 0.02510 0.05203 0.03670 0.02015 -0.04590 10 1PX -0.17115 -0.18682 -0.22016 0.14689 -0.02439 11 1PY -0.05084 -0.01699 0.14538 0.08179 -0.14292 12 1PZ -0.12710 -0.10035 -0.10120 0.01548 0.21940 13 4 C 1S 0.03360 -0.04007 0.02940 -0.00820 -0.05418 14 1PX -0.18313 0.14669 -0.20779 -0.02327 -0.13432 15 1PY -0.08139 0.03322 -0.25760 -0.03998 0.23726 16 1PZ -0.06476 0.06618 -0.03562 -0.12445 0.01741 17 5 C 1S 0.03029 -0.06708 -0.00493 -0.06797 0.03687 18 1PX 0.15651 -0.01931 0.09401 0.06623 0.08338 19 1PY 0.11691 0.42159 0.01973 -0.12151 0.17416 20 1PZ 0.09105 -0.15801 0.08071 0.00548 0.15635 21 6 C 1S -0.03129 -0.03298 -0.02349 0.05745 0.02891 22 1PX -0.16080 -0.26724 -0.19331 -0.03482 -0.05327 23 1PY -0.10886 -0.06322 0.04426 0.02167 -0.28102 24 1PZ -0.06286 -0.16920 -0.11765 -0.08889 0.19898 25 7 H 1S 0.02573 0.01991 0.00455 -0.27608 -0.28422 26 8 H 1S 0.12555 -0.16428 0.12993 -0.09299 -0.14189 27 9 H 1S 0.04750 -0.28557 0.06502 0.08897 0.12456 28 10 C 1S -0.06724 0.01491 0.00277 0.02781 -0.02206 29 1PX 0.15234 0.16173 0.21450 0.02176 -0.05728 30 1PY -0.05907 0.03345 0.10226 0.42412 0.40821 31 1PZ -0.00716 0.11025 0.20958 -0.06393 0.06957 32 11 C 1S -0.02766 -0.02371 -0.01709 -0.02596 -0.04591 33 1PX 0.14149 -0.09406 0.15390 -0.13123 -0.00380 34 1PY 0.05329 -0.04982 0.26662 0.29183 -0.11660 35 1PZ 0.12573 -0.09561 -0.01971 -0.38544 0.14081 36 12 H 1S 0.05837 0.29722 -0.01257 -0.11881 0.09145 37 13 H 1S 0.09045 0.19936 0.15724 0.09378 -0.07324 38 14 H 1S 0.13774 -0.10628 0.05936 -0.27628 0.07455 39 15 O 1S -0.05047 0.03384 -0.06725 0.01912 0.04037 40 1PX 0.14777 -0.01018 -0.19723 0.11289 -0.10760 41 1PY -0.09637 0.04380 -0.08567 0.04303 0.05595 42 1PZ 0.44570 -0.01484 -0.22560 0.05277 0.01831 43 16 O 1S 0.18568 -0.01338 -0.04191 0.05503 -0.05751 44 1PX -0.00240 0.03198 -0.25313 0.11198 -0.11411 45 1PY -0.38683 -0.01209 0.23239 -0.18203 0.11451 46 1PZ 0.08276 0.04702 -0.15928 0.05796 0.09525 47 17 S 1S 0.09064 0.00633 -0.06668 0.05836 -0.03032 48 1PX 0.07328 0.01971 -0.23278 0.11485 -0.11514 49 1PY 0.01526 -0.03960 0.08556 -0.02669 -0.05481 50 1PZ 0.37839 0.02284 -0.19152 0.14441 -0.02130 51 1D 0 -0.05359 0.00077 0.03681 -0.01538 0.00771 52 1D+1 -0.02138 -0.00190 0.03138 -0.01984 0.01572 53 1D-1 0.02850 0.00138 -0.03226 -0.00060 0.02144 54 1D+2 -0.04790 -0.00201 0.04780 -0.01489 0.00734 55 1D-2 -0.00075 -0.00007 0.00004 -0.00011 0.01034 56 18 H 1S 0.01717 0.12277 0.20510 0.18187 0.19398 57 19 H 1S -0.02981 0.00272 0.17020 0.32035 -0.15658 21 22 23 24 25 O O O O O Eigenvalues -- -0.47793 -0.45356 -0.44421 -0.43186 -0.42726 1 1 C 1S 0.00040 -0.02883 -0.01235 0.01112 0.01251 2 1PX -0.10861 0.30379 -0.01955 0.01215 -0.05370 3 1PY -0.04813 0.03979 0.03657 0.29541 0.13879 4 1PZ 0.30893 0.03776 0.27311 -0.02202 0.00636 5 2 C 1S -0.03075 -0.00075 -0.01121 -0.01722 -0.00948 6 1PX -0.24489 -0.17583 -0.24407 -0.08192 -0.02476 7 1PY 0.09959 -0.14053 0.03634 -0.29398 -0.11144 8 1PZ 0.15462 -0.25254 0.09728 0.06852 0.08615 9 3 C 1S 0.02357 -0.05387 -0.01674 -0.00459 0.01185 10 1PX -0.08800 0.26678 0.05247 0.06947 -0.00941 11 1PY 0.09301 0.06250 0.02360 0.32083 0.15680 12 1PZ 0.20644 0.00922 0.13945 -0.04786 -0.03418 13 4 C 1S 0.02594 0.06124 0.01579 0.01140 0.01398 14 1PX -0.13877 -0.25108 -0.09780 0.05844 0.13491 15 1PY 0.06871 -0.01861 -0.02306 -0.28054 -0.11706 16 1PZ 0.27745 -0.07987 -0.13116 0.13895 0.09594 17 5 C 1S -0.03348 -0.00197 0.00305 -0.00444 -0.02174 18 1PX -0.23312 0.25566 0.06662 -0.05805 -0.11607 19 1PY -0.01441 0.05163 0.01070 0.24641 0.10497 20 1PZ 0.23604 0.15076 0.18134 -0.06585 -0.08204 21 6 C 1S 0.00425 0.02829 0.00784 0.01672 0.00989 22 1PX -0.17164 -0.21177 -0.22603 0.00495 0.04785 23 1PY 0.21727 -0.08823 0.05891 -0.25401 -0.08638 24 1PZ 0.21410 -0.18882 0.07355 0.14546 0.12305 25 7 H 1S 0.06742 0.02755 0.04033 0.12962 0.07381 26 8 H 1S 0.02468 -0.22007 -0.07526 -0.17648 -0.04745 27 9 H 1S -0.07106 0.00949 -0.03491 0.23271 0.10759 28 10 C 1S -0.00921 0.05208 0.02415 -0.01598 -0.01714 29 1PX -0.10419 -0.13572 -0.15201 0.03407 0.04540 30 1PY -0.11758 -0.08202 -0.07235 -0.16850 -0.09213 31 1PZ 0.02027 -0.20650 -0.00916 -0.02450 0.01547 32 11 C 1S 0.00512 -0.03265 -0.03863 -0.02103 -0.02109 33 1PX -0.17821 0.10563 0.17067 0.08150 -0.04767 34 1PY 0.14525 0.10129 -0.04243 0.13187 0.03907 35 1PZ -0.00621 0.24228 -0.12950 -0.01846 -0.17144 36 12 H 1S -0.07435 -0.03221 -0.05209 0.22878 0.11388 37 13 H 1S 0.03767 0.23335 0.12608 -0.10018 -0.10048 38 14 H 1S -0.10508 0.18124 -0.00614 -0.00421 -0.13778 39 15 O 1S 0.05006 0.01701 -0.05202 -0.00803 -0.00903 40 1PX 0.02051 0.25201 -0.39267 -0.16415 0.32270 41 1PY -0.02297 0.09375 -0.09270 -0.11859 0.21733 42 1PZ -0.00627 -0.03897 0.35838 -0.24451 0.46586 43 16 O 1S -0.00813 -0.01214 0.01195 0.00938 0.00436 44 1PX -0.28964 -0.23488 0.39578 0.17641 -0.30662 45 1PY -0.16401 0.08277 0.14945 -0.24102 0.40649 46 1PZ 0.31665 0.02633 -0.30124 0.08260 -0.23467 47 17 S 1S -0.00430 -0.02357 0.02150 0.01519 0.01594 48 1PX -0.15953 -0.04484 0.04842 0.01524 0.00562 49 1PY -0.08530 0.00425 0.05622 -0.02541 0.07070 50 1PZ 0.13267 -0.02235 -0.01890 0.00059 0.02860 51 1D 0 -0.05736 0.00414 0.04608 -0.03565 0.07070 52 1D+1 0.02538 0.02139 -0.03829 -0.02087 0.03294 53 1D-1 -0.01228 -0.00652 0.07281 -0.06002 0.09582 54 1D+2 -0.03583 0.00566 0.02560 -0.01519 0.04315 55 1D-2 0.03709 0.06931 -0.10718 -0.05603 0.10008 56 18 H 1S -0.10829 -0.14359 -0.09209 -0.10307 -0.03962 57 19 H 1S 0.10426 -0.05171 -0.00480 0.10337 0.09732 26 27 28 29 30 O O O O V Eigenvalues -- -0.39684 -0.37451 -0.34296 -0.30778 -0.03032 1 1 C 1S 0.00454 -0.00056 0.00252 0.00332 -0.00013 2 1PX 0.11479 -0.21379 0.10938 0.11765 0.19019 3 1PY -0.02248 0.09561 -0.04627 -0.04775 -0.08475 4 1PZ -0.11013 0.34294 -0.15153 -0.15591 -0.28534 5 2 C 1S -0.02208 -0.00261 -0.00627 -0.01058 0.00996 6 1PX -0.09883 -0.26556 -0.00079 0.16550 -0.14921 7 1PY -0.01990 0.11168 -0.00718 -0.08582 0.08079 8 1PZ 0.04895 0.37683 -0.01814 -0.28402 0.24427 9 3 C 1S 0.01728 -0.01104 0.00851 0.00208 -0.01236 10 1PX -0.15996 -0.00293 -0.13893 -0.02368 -0.15255 11 1PY 0.12394 -0.01717 0.06134 0.00329 0.04023 12 1PZ 0.35591 0.04476 0.24461 0.09316 0.25901 13 4 C 1S 0.01360 -0.00708 0.01194 0.00061 -0.00396 14 1PX -0.02510 0.20070 -0.16976 0.14467 -0.04820 15 1PY -0.03550 -0.09787 0.08757 -0.09360 0.04196 16 1PZ 0.02777 -0.35423 0.25942 -0.22951 0.06937 17 5 C 1S -0.00020 0.01718 -0.00223 0.01108 0.01374 18 1PX 0.20528 0.21941 0.02491 -0.14431 -0.16946 19 1PY -0.07762 -0.08605 -0.01414 0.07693 0.08208 20 1PZ -0.27881 -0.24549 -0.04011 0.24888 0.28588 21 6 C 1S 0.00269 -0.00250 0.00150 -0.00240 -0.00140 22 1PX 0.21831 0.02490 0.12861 -0.19270 0.11106 23 1PY -0.11621 -0.02237 -0.05429 0.07744 -0.05161 24 1PZ -0.34533 -0.07392 -0.18837 0.27082 -0.16817 25 7 H 1S 0.05491 -0.00076 0.00394 0.01870 -0.00494 26 8 H 1S -0.02997 -0.00687 -0.00292 -0.00675 0.00282 27 9 H 1S 0.00802 -0.00831 -0.00324 -0.00472 -0.00727 28 10 C 1S -0.03174 -0.00553 -0.03309 -0.04705 0.04403 29 1PX -0.29590 -0.03582 -0.07343 -0.28627 0.22472 30 1PY -0.03973 -0.00918 -0.02883 0.00491 -0.01383 31 1PZ 0.38487 0.00509 0.04160 0.40464 -0.32266 32 11 C 1S -0.00782 0.02980 -0.02893 0.02876 0.04136 33 1PX 0.00920 0.19154 -0.05860 0.26232 0.34783 34 1PY 0.03400 -0.13684 0.02359 -0.17525 -0.22278 35 1PZ -0.02854 -0.08190 0.02968 -0.23636 -0.33594 36 12 H 1S 0.00821 -0.00638 -0.00221 0.00312 -0.00488 37 13 H 1S 0.01091 0.01772 0.00035 0.00623 0.00347 38 14 H 1S -0.01841 0.07998 -0.04213 0.02041 0.00690 39 15 O 1S -0.01530 -0.04414 0.02242 -0.06787 -0.07122 40 1PX -0.03764 0.16515 -0.27682 0.02068 0.17501 41 1PY -0.19772 0.12702 0.30524 0.04328 -0.00891 42 1PZ 0.23747 -0.23690 -0.09562 -0.04244 -0.08092 43 16 O 1S -0.02256 0.01768 0.01636 0.00244 0.01040 44 1PX -0.02588 -0.21007 -0.15115 -0.20641 0.06534 45 1PY 0.02849 -0.15051 -0.12903 -0.13786 -0.01238 46 1PZ 0.28265 -0.03156 -0.37377 0.06370 0.04920 47 17 S 1S -0.14505 0.16100 0.42049 0.13702 -0.05956 48 1PX -0.05884 0.11660 0.11876 0.18405 -0.10491 49 1PY 0.02327 0.02290 -0.07948 0.06748 0.09828 50 1PZ -0.08207 0.03092 0.25033 -0.05970 -0.06566 51 1D 0 -0.07152 0.00599 0.09726 -0.02609 -0.00199 52 1D+1 0.02063 0.01829 0.00470 0.03414 -0.02382 53 1D-1 0.09091 -0.09574 -0.13431 -0.04602 0.00030 54 1D+2 -0.11285 0.06513 0.22838 0.03533 -0.04854 55 1D-2 -0.01107 0.05571 -0.01015 0.03360 0.03632 56 18 H 1S -0.02442 -0.01586 -0.05461 0.01737 -0.02867 57 19 H 1S 0.03289 -0.05496 -0.00697 -0.01728 0.00372 31 32 33 34 35 V V V V V Eigenvalues -- -0.01400 0.01948 0.03310 0.04589 0.09472 1 1 C 1S 0.00066 -0.00015 -0.00139 0.00223 -0.00533 2 1PX -0.05627 0.11018 0.10724 -0.22869 0.17898 3 1PY 0.02564 -0.05000 -0.04633 0.10263 -0.08238 4 1PZ 0.08399 -0.16220 -0.17006 0.34488 -0.27542 5 2 C 1S 0.00524 -0.00298 -0.00833 -0.00054 0.00274 6 1PX -0.02278 -0.04734 -0.23831 0.13516 -0.18102 7 1PY 0.01772 0.01394 0.08658 -0.05733 0.07612 8 1PZ 0.04604 0.06395 0.33635 -0.20099 0.26635 9 3 C 1S 0.00641 0.02081 -0.00062 -0.02436 -0.02987 10 1PX 0.14303 -0.09790 0.19146 0.10454 0.18072 11 1PY -0.05367 0.04649 -0.07262 -0.06629 -0.09603 12 1PZ -0.19435 0.17507 -0.34097 -0.16767 -0.31349 13 4 C 1S 0.00667 -0.01569 -0.00253 0.02227 0.02749 14 1PX -0.13510 0.10981 0.12362 -0.15153 -0.16938 15 1PY 0.05854 -0.06371 -0.07769 0.06886 0.07979 16 1PZ 0.19792 -0.17571 -0.20234 0.24971 0.27806 17 5 C 1S 0.00055 0.00363 -0.01188 0.00504 -0.00261 18 1PX -0.03979 0.01578 -0.28766 -0.07396 0.17848 19 1PY 0.01798 -0.00636 0.12559 0.03502 -0.08202 20 1PZ 0.05957 -0.01295 0.38528 0.11998 -0.26359 21 6 C 1S -0.00121 0.00054 -0.00093 -0.00291 0.00297 22 1PX 0.10314 -0.08127 0.18323 0.18769 -0.17909 23 1PY -0.04571 0.03354 -0.08418 -0.08373 0.07847 24 1PZ -0.15427 0.12019 -0.27398 -0.28144 0.26864 25 7 H 1S 0.00556 -0.00559 0.00022 -0.00989 -0.00110 26 8 H 1S 0.00097 -0.00110 -0.00296 -0.00115 0.00113 27 9 H 1S -0.00006 -0.00066 0.00371 -0.00228 -0.00466 28 10 C 1S 0.04569 0.00622 -0.03607 -0.03722 -0.02149 29 1PX 0.08772 0.07468 -0.19064 -0.13591 -0.13447 30 1PY 0.01143 -0.00900 0.00830 -0.00316 -0.00552 31 1PZ -0.12150 -0.12482 0.25796 0.16678 0.14742 32 11 C 1S -0.00289 0.01100 -0.01185 0.02788 -0.00475 33 1PX 0.05935 -0.06530 -0.17860 0.25748 0.11183 34 1PY -0.03477 0.03922 0.10628 -0.15430 -0.05957 35 1PZ -0.06547 0.07292 0.16521 -0.23418 -0.09021 36 12 H 1S 0.00050 -0.00019 0.00222 0.00176 0.00618 37 13 H 1S 0.00089 0.00061 -0.00469 0.00291 -0.00164 38 14 H 1S -0.03070 0.02697 0.00940 -0.00094 -0.02237 39 15 O 1S -0.00810 0.10381 0.03603 -0.00618 -0.08769 40 1PX -0.29015 -0.12252 -0.02347 0.09535 -0.03679 41 1PY -0.07462 -0.29065 0.00682 -0.10218 0.11980 42 1PZ 0.14661 -0.19097 0.01455 -0.20895 -0.11130 43 16 O 1S 0.00416 0.09649 -0.00887 0.07003 0.09368 44 1PX -0.32163 -0.14353 0.01047 0.05827 0.07593 45 1PY -0.04950 0.37096 0.00869 0.20284 0.08528 46 1PZ 0.18604 0.00767 -0.05133 -0.01686 0.12938 47 17 S 1S -0.03225 -0.17303 0.03139 -0.06781 0.00025 48 1PX 0.62407 0.42082 -0.03432 -0.02777 -0.02824 49 1PY 0.13824 -0.16688 -0.08243 -0.02816 0.32072 50 1PZ -0.34240 0.47610 0.07754 0.38866 0.18767 51 1D 0 -0.06212 -0.00177 -0.00001 0.01734 0.06007 52 1D+1 0.03703 0.09288 0.01120 0.04979 0.03674 53 1D-1 0.01834 0.07329 -0.00545 0.04817 0.11694 54 1D+2 0.03246 -0.12339 0.01632 -0.09859 0.00810 55 1D-2 0.00837 -0.02850 -0.02111 0.01085 0.07224 56 18 H 1S 0.04496 -0.02478 0.02668 0.00638 0.02589 57 19 H 1S 0.00618 -0.00300 -0.00897 0.02097 0.01511 36 37 38 39 40 V V V V V Eigenvalues -- 0.10284 0.14430 0.14604 0.16292 0.17248 1 1 C 1S 0.00221 0.07137 0.01417 -0.17163 0.16116 2 1PX -0.07525 -0.04631 0.12587 0.03227 -0.15235 3 1PY 0.03535 0.24302 0.02896 -0.34863 0.30656 4 1PZ 0.11164 -0.10820 0.07073 0.12409 -0.19270 5 2 C 1S -0.00339 0.08077 0.16055 -0.11274 -0.14927 6 1PX 0.07461 0.05958 0.30749 -0.10048 -0.29258 7 1PY -0.03486 0.19993 0.24845 -0.15822 -0.14541 8 1PZ -0.11721 -0.01286 0.14381 -0.01758 -0.15115 9 3 C 1S 0.02227 0.09125 -0.15750 0.42287 0.24745 10 1PX -0.09825 0.02492 0.34897 -0.10792 -0.15375 11 1PY 0.05924 0.49644 0.18100 0.19131 -0.20770 12 1PZ 0.15143 -0.12652 0.15307 -0.15102 -0.05023 13 4 C 1S -0.02494 -0.05267 -0.06851 -0.33749 -0.16150 14 1PX 0.10217 -0.13805 0.36949 0.11633 0.22372 15 1PY -0.05055 0.44647 0.02372 0.34467 -0.00122 16 1PZ -0.19455 -0.21526 0.21273 0.00104 0.15243 17 5 C 1S -0.00376 -0.09313 0.14967 0.11828 0.13858 18 1PX -0.09719 -0.10383 0.31927 0.14434 0.29872 19 1PY 0.04280 0.15885 0.00022 -0.05537 0.13611 20 1PZ 0.12582 -0.13175 0.23279 0.11188 0.16325 21 6 C 1S -0.00170 -0.05685 0.00295 0.18572 -0.11747 22 1PX 0.07771 -0.01350 0.10599 0.08166 0.05970 23 1PY -0.03392 0.26331 0.07167 -0.31970 0.40308 24 1PZ -0.11895 -0.07893 0.04317 0.15151 -0.08084 25 7 H 1S 0.02048 0.14684 0.03422 0.09502 -0.04873 26 8 H 1S -0.00149 0.08166 0.16097 -0.07333 -0.08066 27 9 H 1S 0.00510 0.18568 -0.00315 -0.04524 0.11666 28 10 C 1S 0.00358 0.02096 -0.06665 -0.10131 -0.06684 29 1PX 0.05410 -0.06419 0.13973 0.08223 0.05117 30 1PY -0.01021 0.09371 0.01801 0.00825 -0.07507 31 1PZ -0.07394 -0.00877 0.11297 0.05801 0.01408 32 11 C 1S -0.01674 -0.05647 -0.10675 0.04649 0.02337 33 1PX -0.16614 0.07532 0.15334 0.03614 0.04799 34 1PY 0.09301 0.12737 0.12154 0.06135 0.00848 35 1PZ 0.13810 -0.08157 0.11503 -0.03735 0.05897 36 12 H 1S -0.00490 -0.19266 -0.00493 0.01896 -0.17445 37 13 H 1S -0.00198 -0.08417 0.14861 0.07909 0.04584 38 14 H 1S 0.00243 0.10032 -0.13093 -0.02875 -0.11403 39 15 O 1S -0.14091 0.00038 -0.00087 -0.00105 -0.00071 40 1PX -0.16185 0.00172 -0.00283 0.00530 0.00104 41 1PY 0.28112 -0.01058 0.00447 -0.00288 0.00188 42 1PZ -0.08534 -0.00445 -0.00092 -0.00222 0.00079 43 16 O 1S 0.14884 -0.00077 0.00221 -0.00080 -0.00023 44 1PX 0.10441 -0.00363 0.00188 -0.00082 0.00095 45 1PY 0.08049 0.00324 0.00240 -0.00042 -0.00154 46 1PZ 0.27012 -0.00408 0.00213 -0.00284 -0.00012 47 17 S 1S 0.01101 -0.00166 0.00060 0.00104 0.00115 48 1PX -0.00058 0.00565 -0.00005 -0.00212 -0.00313 49 1PY 0.63448 -0.01075 0.00565 -0.00408 0.00197 50 1PZ 0.14940 0.00506 0.00721 0.00224 -0.00116 51 1D 0 0.12993 -0.00646 0.00124 -0.00271 0.00174 52 1D+1 0.03289 0.00060 0.00158 0.00279 0.00209 53 1D-1 0.21074 -0.00202 0.00394 -0.00172 -0.00042 54 1D+2 0.08563 -0.00546 0.00390 -0.00508 -0.00107 55 1D-2 0.13338 -0.00467 -0.00100 -0.00065 0.00163 56 18 H 1S -0.02382 -0.08381 -0.13352 0.00294 0.10136 57 19 H 1S -0.03221 -0.14915 0.06703 -0.13593 0.01676 41 42 43 44 45 V V V V V Eigenvalues -- 0.18420 0.18876 0.19558 0.20823 0.20995 1 1 C 1S 0.18028 0.22428 -0.01254 -0.24474 0.36142 2 1PX 0.16492 0.11078 0.31201 -0.16297 0.02714 3 1PY -0.05327 0.06019 0.11229 0.06398 -0.08667 4 1PZ 0.12374 0.04689 0.17411 -0.12645 0.04075 5 2 C 1S -0.15732 -0.11264 -0.24725 0.20022 -0.14006 6 1PX 0.09945 0.12986 0.12113 -0.17457 0.22193 7 1PY -0.19833 0.00380 -0.05221 0.16287 -0.00069 8 1PZ 0.12716 0.10080 0.09407 -0.16040 0.14523 9 3 C 1S 0.22548 0.26462 -0.06523 0.02269 -0.15289 10 1PX 0.15065 0.32985 -0.15443 0.17234 -0.12466 11 1PY -0.19457 0.02417 0.04003 0.01655 0.08745 12 1PZ 0.13313 0.14792 -0.09719 0.09609 -0.07837 13 4 C 1S 0.37143 -0.27109 -0.16763 -0.10752 -0.02204 14 1PX 0.04890 -0.29638 -0.13057 0.06896 0.15923 15 1PY 0.17320 -0.16739 -0.12348 -0.06590 0.02252 16 1PZ -0.04310 -0.08871 -0.02441 0.10412 0.10272 17 5 C 1S -0.20605 0.12225 -0.27115 0.02946 0.29532 18 1PX -0.05891 -0.08848 0.18345 0.09046 -0.09975 19 1PY 0.19004 -0.04709 0.13817 -0.13299 -0.15292 20 1PZ -0.09679 -0.06294 0.07804 0.09850 -0.02037 21 6 C 1S 0.14652 -0.19481 0.04926 0.02125 -0.34650 22 1PX 0.10340 -0.10629 0.31823 -0.04552 -0.06938 23 1PY 0.11570 0.00642 0.15966 -0.02603 -0.10168 24 1PZ 0.03449 -0.06347 0.16746 -0.02245 -0.01303 25 7 H 1S -0.15007 -0.02827 0.02192 -0.09384 0.00916 26 8 H 1S -0.03904 -0.05817 0.33622 0.09379 -0.30039 27 9 H 1S -0.13106 0.05063 0.09964 0.06791 0.02887 28 10 C 1S -0.17147 -0.17849 0.02561 -0.11289 -0.01938 29 1PX 0.21371 0.33200 -0.16605 0.04374 -0.23111 30 1PY -0.20190 -0.05783 -0.00827 -0.17927 -0.08109 31 1PZ 0.11345 0.21946 -0.11650 0.01952 -0.16951 32 11 C 1S -0.26708 0.26144 0.06917 -0.18680 -0.06460 33 1PX 0.11658 -0.22698 -0.19759 -0.29792 -0.06313 34 1PY 0.25678 -0.24667 -0.12967 0.04905 0.15531 35 1PZ -0.08345 -0.06401 -0.11898 -0.35385 -0.16176 36 12 H 1S -0.05699 -0.09213 0.13229 0.12907 -0.10838 37 13 H 1S -0.03694 0.04472 0.29476 -0.06481 0.23486 38 14 H 1S 0.21134 -0.00336 0.14520 0.53947 0.17593 39 15 O 1S -0.00215 0.00041 0.00043 -0.00093 0.00038 40 1PX -0.01414 0.01187 0.00385 -0.00616 -0.00307 41 1PY -0.00006 0.00387 0.00058 0.00268 -0.00053 42 1PZ 0.00148 -0.00154 -0.00054 0.00150 0.00013 43 16 O 1S 0.00035 -0.00061 -0.00080 -0.00064 -0.00082 44 1PX 0.00143 0.00378 0.00043 0.00104 0.00021 45 1PY -0.00102 -0.00105 -0.00077 -0.00200 -0.00039 46 1PZ -0.00041 -0.00291 -0.00042 -0.00006 -0.00125 47 17 S 1S 0.00276 0.00219 -0.00151 0.00032 -0.00144 48 1PX -0.00556 -0.01086 0.00042 -0.00291 0.00078 49 1PY 0.00387 -0.00219 -0.00220 -0.00070 -0.00224 50 1PZ 0.00230 0.00461 -0.00330 -0.00246 -0.00280 51 1D 0 0.00382 0.00261 -0.00115 0.00116 -0.00315 52 1D+1 0.00859 0.00439 -0.00240 0.00468 -0.00022 53 1D-1 0.00002 -0.00319 -0.00001 0.00076 0.00184 54 1D+2 -0.00272 -0.00434 0.00217 0.00571 0.00275 55 1D-2 -0.00582 0.00420 0.00245 -0.00320 -0.00236 56 18 H 1S 0.10735 -0.11821 0.12727 0.13173 0.25607 57 19 H 1S -0.05987 -0.03271 -0.02505 -0.09615 -0.14622 46 47 48 49 50 V V V V V Eigenvalues -- 0.21210 0.21600 0.21707 0.22554 0.22798 1 1 C 1S 0.05391 0.05235 0.19813 -0.23174 -0.05422 2 1PX -0.00984 0.01050 -0.14259 0.18413 -0.24938 3 1PY -0.08083 0.05511 -0.08583 0.21231 -0.22037 4 1PZ 0.01761 -0.01030 -0.07205 0.06033 -0.10123 5 2 C 1S -0.01925 -0.22919 0.01244 -0.12294 0.03353 6 1PX 0.03884 -0.06613 0.00892 -0.14391 -0.08380 7 1PY 0.00024 0.18412 -0.09304 -0.04434 0.24226 8 1PZ 0.02420 -0.09550 0.03829 -0.07984 -0.12464 9 3 C 1S 0.04349 0.13002 -0.02069 0.06238 -0.04534 10 1PX -0.01371 0.02490 -0.04481 -0.06372 0.05517 11 1PY 0.07982 -0.03483 -0.12495 -0.21777 0.00810 12 1PZ -0.02212 0.02744 -0.02796 -0.00047 0.03130 13 4 C 1S -0.08090 0.09535 0.02585 0.15201 0.07158 14 1PX 0.00103 0.02410 0.01566 0.09703 -0.07799 15 1PY 0.09487 0.20408 -0.04750 0.03089 -0.03518 16 1PZ -0.04284 -0.07000 0.04586 0.05266 -0.04494 17 5 C 1S 0.06771 -0.20915 -0.16772 0.27240 -0.05257 18 1PX 0.00237 -0.10483 0.09315 -0.20723 -0.04370 19 1PY 0.09394 -0.44107 -0.06168 0.00902 0.24420 20 1PZ -0.02185 0.06968 0.07895 -0.14379 -0.10572 21 6 C 1S 0.04806 -0.21686 -0.00912 -0.26758 -0.05513 22 1PX -0.00530 -0.02135 0.11811 -0.02674 0.35305 23 1PY -0.01814 -0.00484 0.15279 -0.24201 -0.07524 24 1PZ -0.00025 -0.01312 0.03472 0.05632 0.26068 25 7 H 1S 0.13141 -0.03436 0.37635 0.15995 -0.28582 26 8 H 1S -0.09079 -0.00762 -0.28896 0.38348 -0.25125 27 9 H 1S -0.00213 0.37433 -0.10517 0.09009 0.22829 28 10 C 1S -0.11689 -0.06314 0.04000 0.01135 0.19606 29 1PX -0.05163 0.06734 0.10218 0.09794 0.07909 30 1PY 0.01811 -0.05437 0.47004 0.22790 -0.12477 31 1PZ -0.05619 0.03252 0.07611 0.06264 0.09777 32 11 C 1S -0.41496 -0.11289 -0.08999 -0.13705 0.00451 33 1PX -0.07869 0.14659 -0.10079 0.02575 0.00427 34 1PY -0.41286 -0.01203 0.03432 0.08079 -0.02717 35 1PZ 0.15274 0.13857 -0.14149 -0.03702 0.02016 36 12 H 1S -0.15685 0.50973 0.19807 -0.25498 -0.18656 37 13 H 1S -0.03351 0.13427 0.09050 0.22940 0.41748 38 14 H 1S 0.19673 -0.09790 0.23515 0.11280 -0.00387 39 15 O 1S -0.00289 -0.00148 0.00060 -0.00012 -0.00027 40 1PX -0.00386 -0.00230 -0.00191 -0.00569 -0.00272 41 1PY 0.00381 -0.00003 -0.00184 -0.00106 -0.00039 42 1PZ -0.00268 -0.00086 0.00069 0.00131 0.00211 43 16 O 1S 0.00064 0.00033 0.00028 0.00038 0.00105 44 1PX 0.00084 0.00082 -0.00372 -0.00222 -0.00074 45 1PY -0.00051 0.00010 0.00096 0.00021 0.00022 46 1PZ 0.00362 0.00002 0.00196 0.00165 0.00267 47 17 S 1S -0.00232 0.00053 -0.00137 0.00010 0.00135 48 1PX 0.00193 -0.00118 0.00641 0.00344 0.00256 49 1PY 0.00146 0.00183 -0.00110 0.00131 0.00399 50 1PZ -0.00278 0.00148 -0.00102 -0.00057 0.00018 51 1D 0 0.00527 0.00207 0.00142 0.00335 0.00109 52 1D+1 0.00075 0.00364 -0.00900 -0.00324 -0.00113 53 1D-1 0.00162 -0.00041 0.00321 0.00189 -0.00123 54 1D+2 0.01577 -0.00173 0.00435 0.00194 -0.00074 55 1D-2 -0.00265 -0.00102 -0.00618 -0.00557 0.00374 56 18 H 1S 0.09540 0.03966 -0.43451 -0.22592 -0.13551 57 19 H 1S 0.67336 0.14158 -0.04245 0.02699 0.02867 51 52 53 54 55 V V V V V Eigenvalues -- 0.22944 0.23677 0.27938 0.28916 0.29467 1 1 C 1S 0.04227 0.09206 0.00026 -0.00008 0.00059 2 1PX 0.09739 0.12518 0.00022 -0.00030 0.00029 3 1PY -0.21965 0.03756 -0.00011 -0.00017 -0.00056 4 1PZ 0.12821 0.07230 0.00008 -0.00028 0.00011 5 2 C 1S -0.36845 -0.11355 -0.00023 0.00138 0.00026 6 1PX 0.03203 0.07437 0.00005 -0.00029 0.00123 7 1PY 0.33518 -0.09294 0.00003 0.00122 0.00080 8 1PZ -0.07145 0.07574 0.00072 0.00173 0.00152 9 3 C 1S -0.07654 -0.00803 -0.00098 0.00089 -0.00425 10 1PX -0.02104 -0.19421 0.00022 0.00848 -0.00324 11 1PY -0.14688 0.08380 0.00011 0.00104 0.00301 12 1PZ 0.02172 -0.15610 -0.00412 -0.00898 -0.00269 13 4 C 1S 0.03149 -0.09934 0.00079 -0.00033 -0.00385 14 1PX 0.05020 0.08718 -0.00235 0.00223 0.00139 15 1PY -0.12638 0.07591 0.00235 -0.00049 -0.00263 16 1PZ 0.07930 0.04320 0.00400 -0.00107 -0.00038 17 5 C 1S 0.06480 0.06833 -0.00027 0.00044 0.00113 18 1PX 0.08501 0.04891 0.00049 0.00031 0.00133 19 1PY 0.15441 -0.09425 -0.00035 -0.00016 0.00023 20 1PZ 0.00934 0.06277 -0.00061 0.00063 0.00142 21 6 C 1S 0.29805 0.02290 0.00007 0.00008 0.00046 22 1PX -0.13761 -0.14720 0.00003 0.00004 -0.00012 23 1PY -0.02990 0.02500 0.00009 -0.00006 0.00012 24 1PZ -0.08473 -0.10687 -0.00008 -0.00023 -0.00066 25 7 H 1S 0.11402 -0.48796 0.00052 0.00152 -0.00172 26 8 H 1S -0.07385 0.04098 -0.00006 -0.00016 -0.00035 27 9 H 1S 0.53244 -0.00397 0.00008 -0.00057 0.00018 28 10 C 1S -0.03629 0.52445 0.00245 -0.01156 0.01887 29 1PX -0.00818 0.07280 -0.00344 -0.02259 0.01263 30 1PY 0.12069 -0.10861 0.00292 -0.00335 0.00483 31 1PZ -0.02130 0.16102 0.00019 0.01799 -0.02706 32 11 C 1S 0.02910 -0.11880 0.01062 -0.00352 -0.00454 33 1PX -0.03244 -0.05483 0.01727 -0.00615 -0.01278 34 1PY 0.05586 -0.04571 -0.00205 0.00370 -0.00170 35 1PZ -0.05898 -0.04472 -0.01671 0.00393 0.00792 36 12 H 1S -0.14041 0.04125 0.00045 -0.00002 -0.00037 37 13 H 1S -0.33052 -0.16068 -0.00006 -0.00009 -0.00050 38 14 H 1S 0.03543 0.15690 -0.00224 0.00060 -0.00088 39 15 O 1S 0.00078 -0.00126 0.06255 0.00268 -0.05112 40 1PX 0.00038 -0.00699 0.08156 -0.04152 0.00823 41 1PY -0.00024 -0.00225 -0.18324 -0.01503 0.15116 42 1PZ 0.00003 0.00484 0.10590 0.02945 -0.00058 43 16 O 1S -0.00030 0.00242 0.06316 0.00223 -0.04641 44 1PX 0.00015 -0.00451 0.11259 -0.07327 -0.04598 45 1PY 0.00022 0.00039 0.05917 -0.01710 -0.10855 46 1PZ -0.00047 0.00791 0.19462 0.04942 -0.05767 47 17 S 1S -0.00096 0.00161 -0.11478 -0.00143 0.07471 48 1PX 0.00042 0.01156 -0.00393 0.04109 -0.02299 49 1PY -0.00070 0.00822 -0.00442 0.00662 0.03082 50 1PZ -0.00048 -0.00294 0.01131 -0.01449 -0.06293 51 1D 0 0.00059 0.00079 0.43372 0.70869 0.23704 52 1D+1 -0.00278 -0.01036 0.41497 -0.48334 0.64505 53 1D-1 0.00152 0.00004 -0.47825 -0.24849 0.10956 54 1D+2 0.00059 0.00477 0.53236 -0.42848 -0.47857 55 1D-2 -0.00142 0.00679 -0.00508 0.06834 -0.47865 56 18 H 1S -0.03411 -0.38691 -0.00222 0.00251 -0.00674 57 19 H 1S -0.07906 0.08094 -0.00244 0.00060 0.00118 56 57 V V Eigenvalues -- 0.30091 0.33089 1 1 C 1S 0.00029 -0.00013 2 1PX 0.00023 -0.00015 3 1PY -0.00018 0.00003 4 1PZ 0.00004 -0.00015 5 2 C 1S 0.00021 0.00047 6 1PX 0.00079 -0.00027 7 1PY 0.00039 0.00014 8 1PZ 0.00043 0.00039 9 3 C 1S -0.00230 0.00026 10 1PX -0.00084 0.00092 11 1PY 0.00015 0.00095 12 1PZ -0.00089 -0.00049 13 4 C 1S 0.00064 0.00176 14 1PX 0.00447 -0.00132 15 1PY -0.00163 0.00235 16 1PZ -0.00203 0.00287 17 5 C 1S 0.00086 -0.00010 18 1PX -0.00007 -0.00006 19 1PY -0.00010 -0.00006 20 1PZ 0.00038 -0.00037 21 6 C 1S -0.00017 -0.00005 22 1PX -0.00036 0.00007 23 1PY -0.00017 -0.00005 24 1PZ -0.00004 0.00001 25 7 H 1S 0.00544 -0.00045 26 8 H 1S -0.00011 0.00000 27 9 H 1S 0.00009 -0.00042 28 10 C 1S 0.00380 0.00115 29 1PX 0.00427 0.00051 30 1PY 0.01270 0.00048 31 1PZ -0.00862 -0.00041 32 11 C 1S -0.01503 0.00943 33 1PX -0.02238 0.02242 34 1PY 0.01139 -0.00677 35 1PZ 0.01609 -0.01408 36 12 H 1S -0.00057 0.00013 37 13 H 1S -0.00007 0.00004 38 14 H 1S 0.00347 0.00453 39 15 O 1S -0.01487 0.07896 40 1PX -0.13125 0.00927 41 1PY 0.02555 -0.18686 42 1PZ 0.05481 -0.06062 43 16 O 1S -0.01964 -0.10486 44 1PX 0.10808 -0.01009 45 1PY -0.01026 -0.22047 46 1PZ -0.09907 -0.10022 47 17 S 1S 0.02811 0.01640 48 1PX -0.00866 -0.00215 49 1PY -0.00283 -0.20147 50 1PZ -0.01794 -0.08114 51 1D 0 -0.16244 0.40974 52 1D+1 0.36033 0.15290 53 1D-1 -0.32117 0.67760 54 1D+2 -0.38551 0.17442 55 1D-2 0.73909 0.39520 56 18 H 1S -0.00213 -0.00077 57 19 H 1S 0.00287 0.00087 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10790 2 1PX -0.05030 0.99777 3 1PY -0.04357 0.04673 1.00524 4 1PZ -0.01960 0.02974 0.00841 0.94631 5 2 C 1S 0.31350 0.40054 -0.09413 0.29678 1.11254 6 1PX -0.39087 -0.11603 0.02510 -0.66698 0.01645 7 1PY 0.11922 0.02780 0.12903 0.23812 -0.05947 8 1PZ -0.29275 -0.66874 0.23727 0.36970 0.02860 9 3 C 1S -0.00165 -0.01297 -0.00693 -0.01122 0.27397 10 1PX 0.00017 0.02422 -0.01183 -0.01860 -0.30929 11 1PY 0.00222 0.01476 0.01097 0.01719 -0.32870 12 1PZ 0.00182 -0.02214 0.00614 0.03794 -0.12544 13 4 C 1S -0.02493 -0.00167 -0.01889 -0.00671 -0.01127 14 1PX 0.01408 -0.04343 0.03592 0.05183 0.00083 15 1PY 0.01021 0.02445 -0.01067 -0.01605 0.01464 16 1PZ 0.00786 0.05939 -0.01268 -0.10321 -0.00744 17 5 C 1S 0.00208 -0.00717 -0.00418 -0.00001 -0.02120 18 1PX -0.00035 0.01156 0.01380 -0.01156 -0.00311 19 1PY 0.01053 -0.01121 0.01830 -0.00467 0.01254 20 1PZ -0.00348 -0.00824 0.01112 0.02495 -0.00625 21 6 C 1S 0.26807 -0.05598 0.44383 -0.16842 0.00146 22 1PX 0.07188 0.15802 0.05510 -0.16287 -0.00790 23 1PY -0.43841 0.05576 -0.54070 0.30802 0.00346 24 1PZ 0.17970 -0.16221 0.31102 0.17486 -0.00507 25 7 H 1S 0.00475 0.00678 0.00010 0.00146 -0.01864 26 8 H 1S 0.57054 -0.53765 -0.55938 -0.19265 -0.02023 27 9 H 1S -0.01525 -0.00957 -0.00396 -0.00857 0.56865 28 10 C 1S 0.02308 0.01501 0.00001 0.03723 -0.02075 29 1PX -0.02711 -0.08810 0.03481 0.06352 0.02550 30 1PY 0.00190 0.01008 -0.00219 -0.00423 0.01991 31 1PZ -0.01053 0.07661 -0.03685 -0.14194 0.00531 32 11 C 1S 0.00403 -0.00328 0.00259 0.00787 0.02065 33 1PX -0.00491 -0.01875 0.00635 0.02815 -0.02547 34 1PY -0.00645 0.01156 -0.00930 -0.02040 -0.02049 35 1PZ -0.00062 0.01426 -0.00679 -0.02279 0.00286 36 12 H 1S 0.04809 -0.00647 0.06817 -0.02606 0.00805 37 13 H 1S -0.01787 0.00007 -0.01894 0.00536 0.03955 38 14 H 1S -0.00223 -0.00668 0.00025 0.01057 0.00332 39 15 O 1S -0.00008 0.00332 -0.00166 -0.00554 0.00157 40 1PX 0.00038 -0.03429 0.01594 0.05142 -0.00196 41 1PY 0.00038 0.00890 -0.00381 -0.01217 -0.00012 42 1PZ 0.00027 0.01799 -0.00806 -0.02587 -0.00020 43 16 O 1S -0.00005 -0.00234 0.00104 0.00326 0.00020 44 1PX -0.00053 -0.01783 0.00777 0.02567 0.00231 45 1PY -0.00048 -0.01031 0.00442 0.01366 0.00196 46 1PZ 0.00027 -0.00205 0.00118 0.00399 -0.00276 47 17 S 1S 0.00038 0.02065 -0.00938 -0.02983 0.00142 48 1PX 0.00050 0.02376 -0.01045 -0.03495 -0.00442 49 1PY 0.00004 -0.00145 0.00088 0.00319 -0.00191 50 1PZ -0.00060 -0.00348 0.00093 0.00225 0.00638 51 1D 0 -0.00031 -0.00088 0.00024 0.00038 0.00197 52 1D+1 -0.00010 0.00444 -0.00215 -0.00714 -0.00019 53 1D-1 -0.00009 -0.00179 0.00080 0.00242 0.00042 54 1D+2 0.00029 0.01063 -0.00465 -0.01495 -0.00010 55 1D-2 0.00021 -0.00318 0.00160 0.00512 -0.00061 56 18 H 1S -0.00620 -0.00102 -0.00280 -0.01661 0.04970 57 19 H 1S -0.00143 0.00128 -0.00033 -0.00505 -0.00800 6 7 8 9 10 6 1PX 1.01276 7 1PY -0.02327 1.06900 8 1PZ -0.02976 -0.01922 1.05195 9 3 C 1S 0.31516 0.35074 0.11839 1.08815 10 1PX -0.17083 -0.38253 -0.22764 -0.01745 0.90070 11 1PY -0.38316 -0.26860 -0.07918 0.00535 0.01269 12 1PZ -0.24729 -0.09354 0.21684 0.00943 0.04107 13 4 C 1S -0.01350 -0.02490 -0.00339 0.28397 -0.08052 14 1PX 0.01045 -0.01414 -0.00494 0.05411 0.16753 15 1PY 0.01693 0.03015 0.01415 -0.43592 0.06396 16 1PZ -0.01927 -0.01762 0.01671 0.18956 -0.18206 17 5 C 1S 0.00044 -0.01447 0.00527 -0.00841 0.00496 18 1PX -0.09833 0.02883 0.12101 -0.01437 0.00148 19 1PY 0.03399 -0.01192 -0.06290 0.01130 0.01043 20 1PZ 0.11494 -0.06107 -0.19062 -0.01193 0.01034 21 6 C 1S 0.00453 -0.01170 0.00671 -0.02481 0.01490 22 1PX 0.00060 0.01016 0.01684 -0.00792 -0.03643 23 1PY -0.01549 0.01561 -0.02166 0.00905 0.00360 24 1PZ 0.02656 -0.00433 -0.01038 -0.01631 0.06606 25 7 H 1S -0.01338 -0.01694 -0.00384 -0.00430 -0.01199 26 8 H 1S 0.01525 -0.00861 0.01074 0.05071 -0.04785 27 9 H 1S 0.11860 -0.73345 0.28869 -0.01467 0.01816 28 10 C 1S -0.01678 0.00116 -0.00824 0.31289 0.43193 29 1PX 0.00697 0.03130 0.02888 -0.43528 -0.21294 30 1PY 0.00205 -0.00041 -0.00230 0.13163 0.13882 31 1PZ 0.03003 0.00578 -0.02960 -0.23508 -0.55308 32 11 C 1S 0.02421 0.02423 0.00225 -0.01028 0.00820 33 1PX -0.00368 -0.04215 -0.04385 0.00889 0.03176 34 1PY -0.03570 -0.01404 0.01560 0.01605 -0.03698 35 1PZ -0.01917 0.01398 0.03464 -0.01550 -0.02008 36 12 H 1S 0.00047 0.00259 -0.00116 0.04054 -0.00904 37 13 H 1S -0.04357 0.01323 -0.03133 0.00678 -0.00513 38 14 H 1S 0.00326 0.00427 0.00023 -0.01451 0.01631 39 15 O 1S -0.00382 0.00480 0.00924 -0.00301 -0.00749 40 1PX 0.00161 -0.00592 -0.00705 0.01746 0.08248 41 1PY -0.00301 0.00078 0.00385 0.00591 -0.01296 42 1PZ 0.00210 -0.00014 -0.00358 -0.00585 -0.04040 43 16 O 1S -0.00015 0.00053 0.00083 -0.00038 0.00401 44 1PX -0.00914 0.00460 0.01586 0.01354 0.05540 45 1PY -0.00516 0.00516 0.01181 -0.00216 0.02141 46 1PZ 0.01024 -0.00814 -0.02051 -0.00225 -0.00556 47 17 S 1S -0.00304 0.00467 0.00830 -0.00108 -0.04075 48 1PX 0.01688 -0.01232 -0.03308 -0.02004 -0.08608 49 1PY 0.00865 -0.00806 -0.01826 0.00163 0.00277 50 1PZ -0.01741 0.01762 0.03988 0.00116 0.01040 51 1D 0 -0.00370 0.00397 0.00909 -0.00231 0.00111 52 1D+1 0.00263 -0.00054 -0.00340 -0.00450 -0.02186 53 1D-1 0.00115 -0.00039 -0.00133 0.00074 0.00367 54 1D+2 -0.00185 0.00089 0.00250 0.00183 -0.01472 55 1D-2 0.00173 -0.00154 -0.00355 0.00143 0.00769 56 18 H 1S 0.05552 0.03979 0.00587 -0.00583 -0.02343 57 19 H 1S -0.00895 -0.01195 -0.00222 0.05048 -0.01293 11 12 13 14 15 11 1PY 0.92945 12 1PZ -0.00747 0.88353 13 4 C 1S 0.44792 -0.14802 1.08670 14 1PX 0.04689 -0.16946 -0.01482 1.01393 15 1PY -0.52126 0.28581 -0.00674 -0.02964 0.99480 16 1PZ 0.33302 0.22406 0.01236 -0.05914 0.03691 17 5 C 1S -0.00913 -0.00104 0.27671 -0.36141 0.06960 18 1PX -0.01758 0.00646 0.37514 -0.29439 0.05436 19 1PY 0.01420 0.00206 -0.09008 0.06977 0.08714 20 1PZ -0.01871 -0.01247 0.29876 -0.45571 0.11851 21 6 C 1S 0.00111 0.01057 -0.00230 0.00213 -0.00011 22 1PX 0.01548 0.06697 -0.01574 -0.00087 -0.00250 23 1PY -0.03156 -0.03118 -0.00722 0.01753 0.00019 24 1PZ -0.02720 -0.08613 -0.01027 0.02710 -0.02327 25 7 H 1S -0.01422 0.00868 0.05001 0.01082 -0.06275 26 8 H 1S -0.05059 -0.02063 0.00596 -0.00528 -0.00173 27 9 H 1S 0.00596 0.01292 0.04024 0.00802 -0.05358 28 10 C 1S -0.12528 0.20513 -0.01391 -0.00465 0.01727 29 1PX 0.09398 -0.62821 0.01482 -0.00947 -0.01869 30 1PY 0.08091 0.12209 -0.02478 0.00992 0.02601 31 1PZ 0.16735 0.38960 0.00875 0.02285 -0.03270 32 11 C 1S -0.01501 -0.01126 0.31208 0.35593 0.34083 33 1PX 0.01113 -0.04953 -0.35376 0.00433 -0.49920 34 1PY 0.01946 0.02154 -0.36065 -0.50318 -0.18068 35 1PZ -0.00564 0.03678 -0.06228 -0.30126 0.06028 36 12 H 1S 0.05636 -0.01585 -0.01707 0.02595 0.00258 37 13 H 1S -0.00082 -0.00497 0.05015 -0.05583 0.00997 38 14 H 1S -0.02229 -0.01641 -0.01371 -0.01373 -0.02440 39 15 O 1S -0.00036 0.00826 0.00062 -0.04072 0.02822 40 1PX -0.02154 -0.11635 0.01214 0.03659 -0.01755 41 1PY 0.00568 0.02969 0.00762 -0.01217 0.01198 42 1PZ 0.00999 0.06272 -0.00103 -0.01629 0.01030 43 16 O 1S -0.00033 -0.00677 0.00094 0.00385 -0.00016 44 1PX -0.01185 -0.07121 -0.00085 -0.02909 0.01016 45 1PY -0.00703 -0.03963 0.00158 -0.02465 0.01917 46 1PZ 0.00254 0.00544 0.00238 0.04633 -0.02208 47 17 S 1S 0.01364 0.07200 -0.00172 -0.00847 0.00290 48 1PX 0.01539 0.10978 0.00351 0.05202 -0.01435 49 1PY 0.00510 0.00031 0.00264 0.06412 -0.03334 50 1PZ -0.00112 -0.01488 -0.00039 -0.07189 0.04339 51 1D 0 -0.00080 -0.00572 -0.00061 -0.01874 0.01116 52 1D+1 0.00453 0.02264 0.00086 0.00546 -0.00223 53 1D-1 -0.00033 -0.00538 0.00065 -0.00167 0.00276 54 1D+2 0.00550 0.03188 -0.00029 -0.01543 0.00674 55 1D-2 -0.00261 -0.00948 0.00417 0.01782 -0.00442 56 18 H 1S 0.02025 0.02817 -0.01466 0.01135 0.00955 57 19 H 1S 0.06692 -0.01307 -0.01231 -0.01774 -0.01159 16 17 18 19 20 16 1PZ 1.07664 17 5 C 1S -0.28826 1.10809 18 1PX -0.47664 -0.00505 0.95982 19 1PY 0.13227 0.06383 -0.00447 1.04482 20 1PZ -0.01466 -0.02617 0.00453 -0.03097 0.95742 21 6 C 1S 0.00513 0.31327 -0.32096 -0.37344 -0.10062 22 1PX 0.04031 0.33531 0.03303 -0.45218 -0.43355 23 1PY -0.00112 0.36208 -0.45025 -0.22795 0.03357 24 1PZ -0.02501 0.11776 -0.43611 0.03644 0.57854 25 7 H 1S 0.02772 -0.00558 -0.00789 0.00348 -0.00548 26 8 H 1S -0.00381 0.03977 -0.03492 -0.04101 -0.01088 27 9 H 1S 0.02511 0.00887 0.00161 -0.00326 0.00285 28 10 C 1S -0.01009 0.01970 0.02845 -0.00999 0.01378 29 1PX 0.03907 -0.03142 -0.01943 0.00155 -0.05991 30 1PY -0.01439 0.01075 0.01108 -0.00179 0.01092 31 1PZ -0.03873 -0.00590 -0.03519 0.01489 0.03771 32 11 C 1S 0.04665 -0.01885 -0.00610 -0.01434 -0.00973 33 1PX -0.40458 0.01722 0.02562 -0.01455 -0.01745 34 1PY 0.12220 -0.00348 -0.00036 0.00135 0.02927 35 1PZ 0.43114 0.01742 -0.00701 0.00406 0.02984 36 12 H 1S 0.01651 0.56956 -0.08931 0.74035 -0.28828 37 13 H 1S -0.04576 -0.01828 0.00550 0.01428 -0.00262 38 14 H 1S -0.00153 0.05042 0.06193 -0.00911 0.02713 39 15 O 1S 0.06037 0.00074 -0.00347 0.00197 0.00839 40 1PX -0.04841 -0.00844 0.01973 -0.01173 -0.05329 41 1PY 0.02194 0.00193 -0.00469 0.00345 0.01271 42 1PZ 0.02174 0.00396 -0.00960 0.00621 0.02508 43 16 O 1S -0.00299 -0.00056 0.00065 -0.00057 -0.00263 44 1PX 0.03972 -0.00040 0.00753 -0.00364 -0.01198 45 1PY 0.03926 -0.00238 0.00089 -0.00131 -0.00747 46 1PZ -0.06163 -0.00072 0.00332 -0.00185 -0.00784 47 17 S 1S 0.01151 0.00379 -0.00755 0.00481 0.02228 48 1PX -0.06936 -0.00062 -0.01239 0.00552 0.01532 49 1PY -0.08364 0.00091 0.00223 -0.00082 -0.00169 50 1PZ 0.10509 -0.00122 -0.00089 -0.00039 -0.00100 51 1D 0 0.02545 0.00011 -0.00111 0.00061 0.00215 52 1D+1 -0.00758 -0.00001 -0.00140 0.00061 0.00214 53 1D-1 0.00306 -0.00064 0.00002 -0.00023 -0.00149 54 1D+2 0.02068 0.00191 -0.00540 0.00338 0.01331 55 1D-2 -0.01985 -0.00104 0.00156 -0.00106 -0.00557 56 18 H 1S -0.03026 0.00422 0.00281 -0.00109 0.00765 57 19 H 1S -0.01202 -0.01795 -0.01822 0.00753 -0.00784 21 22 23 24 25 21 6 C 1S 1.10534 22 1PX -0.05748 1.06265 23 1PY 0.00626 -0.01983 0.98837 24 1PZ -0.03979 0.00744 0.00598 1.06051 25 7 H 1S -0.00128 -0.00096 -0.00176 -0.00053 0.82813 26 8 H 1S -0.02007 -0.00397 0.02404 -0.01060 -0.00415 27 9 H 1S 0.04762 0.01213 -0.06674 0.02754 0.01852 28 10 C 1S 0.00420 0.00142 0.00074 0.00105 0.55159 29 1PX -0.00627 0.00829 -0.00146 -0.01448 0.12641 30 1PY 0.00321 -0.00113 0.00008 0.00471 -0.77348 31 1PZ -0.00468 -0.01749 0.00674 0.01978 0.20435 32 11 C 1S 0.02366 0.01405 0.02834 0.02220 0.00988 33 1PX -0.02217 -0.08753 0.00666 0.09666 0.01046 34 1PY -0.01672 0.02829 -0.03885 -0.07467 -0.00683 35 1PZ -0.00682 0.06611 -0.03762 -0.10761 -0.00141 36 12 H 1S -0.01822 -0.01435 -0.01259 -0.00621 0.00896 37 13 H 1S 0.57197 -0.63322 0.12965 -0.46583 -0.00006 38 14 H 1S -0.00786 -0.00975 -0.00807 -0.00378 0.00059 39 15 O 1S 0.00024 0.01440 -0.00590 -0.02130 0.00391 40 1PX 0.00114 -0.01261 0.00714 0.02147 0.00314 41 1PY 0.00014 0.00491 -0.00234 -0.00780 -0.01290 42 1PZ -0.00034 0.00322 -0.00223 -0.00633 0.00185 43 16 O 1S 0.00010 -0.00045 0.00048 0.00104 -0.00072 44 1PX 0.00017 0.01375 -0.00618 -0.02031 -0.00109 45 1PY 0.00051 0.01183 -0.00414 -0.01628 0.00293 46 1PZ 0.00002 -0.01920 0.00851 0.02889 -0.00444 47 17 S 1S -0.00040 0.00392 -0.00232 -0.00709 0.00180 48 1PX 0.00018 -0.02442 0.01107 0.03683 -0.00224 49 1PY -0.00007 -0.02186 0.00925 0.03248 -0.01290 50 1PZ 0.00039 0.03177 -0.01266 -0.04626 0.00766 51 1D 0 0.00001 0.00716 -0.00301 -0.01064 -0.00186 52 1D+1 -0.00011 -0.00244 0.00113 0.00348 0.00052 53 1D-1 0.00019 0.00060 -0.00004 -0.00057 -0.00502 54 1D+2 -0.00016 0.00463 -0.00250 -0.00761 -0.00622 55 1D-2 0.00029 -0.00529 0.00278 0.00855 0.00103 56 18 H 1S -0.00199 -0.00784 0.00530 0.00903 0.01285 57 19 H 1S 0.00396 0.00402 0.00202 0.00271 0.00376 26 27 28 29 30 26 8 H 1S 0.85883 27 9 H 1S -0.01466 0.83938 28 10 C 1S -0.00760 -0.01037 1.12685 29 1PX 0.01165 0.01183 0.06432 1.09806 30 1PY -0.00061 -0.00687 -0.01666 0.02661 1.16678 31 1PZ 0.00521 -0.00061 0.00526 -0.05602 0.00659 32 11 C 1S 0.00554 -0.00662 -0.02405 -0.01878 -0.01690 33 1PX -0.00677 0.00858 -0.03114 -0.12415 -0.00369 34 1PY -0.00376 0.00582 0.02355 0.07089 -0.00422 35 1PZ 0.00036 -0.00269 0.01168 0.09942 -0.01580 36 12 H 1S -0.01430 0.01107 -0.00799 0.01095 -0.00576 37 13 H 1S -0.01134 -0.01184 0.00514 -0.00788 0.00135 38 14 H 1S 0.00037 -0.00232 0.00301 -0.00288 0.01384 39 15 O 1S 0.00051 -0.00062 0.00605 0.02516 -0.00626 40 1PX -0.00068 0.00226 0.02288 0.01619 0.00390 41 1PY -0.00019 -0.00033 0.00849 0.02756 0.00657 42 1PZ -0.00013 -0.00140 -0.02935 -0.03260 -0.01299 43 16 O 1S 0.00011 0.00027 0.00401 0.00538 0.00746 44 1PX 0.00021 0.00041 0.03983 0.07319 0.01187 45 1PY 0.00074 0.00014 0.02189 0.03466 0.00913 46 1PZ -0.00061 0.00059 -0.02948 -0.06968 0.00705 47 17 S 1S 0.00022 -0.00076 0.00463 0.04267 -0.00156 48 1PX -0.00079 -0.00251 -0.07779 -0.14283 -0.01943 49 1PY -0.00071 0.00030 -0.02707 -0.07161 0.02065 50 1PZ 0.00174 0.00009 0.08059 0.18163 0.02151 51 1D 0 0.00044 0.00010 0.01706 0.04168 0.00909 52 1D+1 0.00015 -0.00029 -0.01796 -0.02929 -0.00569 53 1D-1 0.00008 0.00013 -0.00267 -0.00861 0.01024 54 1D+2 -0.00013 -0.00054 0.00128 0.01111 0.00160 55 1D-2 -0.00016 0.00020 0.00087 -0.00528 -0.00090 56 18 H 1S 0.01036 0.00398 0.55406 0.44262 0.55619 57 19 H 1S -0.00078 0.00923 0.00868 0.00628 0.00580 31 32 33 34 35 31 1PZ 1.14574 32 11 C 1S 0.01872 1.13771 33 1PX 0.15813 0.01830 0.91831 34 1PY -0.11510 0.05736 0.03096 1.02185 35 1PZ -0.17822 0.03113 0.13290 -0.09388 0.99246 36 12 H 1S 0.00370 -0.01221 0.00895 0.00931 -0.00397 37 13 H 1S -0.00069 -0.00673 0.00665 0.00656 0.00336 38 14 H 1S 0.00025 0.55874 0.52112 -0.03909 0.61455 39 15 O 1S -0.03550 -0.00922 0.04599 -0.03379 -0.04921 40 1PX -0.01964 -0.05640 -0.21022 0.14356 0.19166 41 1PY -0.05166 0.03330 0.12211 -0.05343 -0.09680 42 1PZ 0.01596 0.02147 0.12625 -0.07986 -0.10470 43 16 O 1S 0.00266 0.00053 -0.00673 0.00360 0.00385 44 1PX -0.10143 -0.00508 -0.03434 0.02411 0.03109 45 1PY -0.01876 -0.01332 -0.02905 0.01343 0.01290 46 1PZ 0.10346 0.00857 -0.01140 0.00971 0.01926 47 17 S 1S -0.08053 0.01575 0.07772 -0.04713 -0.06976 48 1PX 0.22297 0.01219 0.05935 -0.04286 -0.05672 49 1PY 0.10214 0.03136 0.02425 -0.00599 -0.00677 50 1PZ -0.21810 -0.02302 -0.02161 0.00262 -0.01280 51 1D 0 -0.04055 -0.00416 0.00468 -0.00478 -0.00689 52 1D+1 0.04657 0.00170 0.00777 -0.00578 -0.00823 53 1D-1 0.01750 -0.00394 -0.00467 0.00127 -0.00687 54 1D+2 -0.03370 0.00106 0.04377 -0.03149 -0.03811 55 1D-2 0.00674 0.00141 -0.00833 0.00530 0.00769 56 18 H 1S 0.37528 0.00300 0.01380 -0.01795 -0.00282 57 19 H 1S 0.00000 0.55485 -0.04999 0.69524 -0.41759 36 37 38 39 40 36 12 H 1S 0.85888 37 13 H 1S -0.01429 0.84699 38 14 H 1S 0.00441 0.01065 0.85337 39 15 O 1S -0.00072 0.00016 -0.00740 1.88439 40 1PX 0.00031 -0.00204 0.00492 -0.01816 1.61334 41 1PY -0.00030 0.00047 0.01693 0.22511 0.04454 42 1PZ -0.00068 0.00085 0.01311 -0.01897 0.07221 43 16 O 1S 0.00000 -0.00018 0.00052 0.04473 0.05125 44 1PX 0.00014 -0.00010 -0.00728 0.06303 -0.21116 45 1PY -0.00039 -0.00068 -0.01494 -0.02397 0.05267 46 1PZ 0.00050 -0.00028 0.01487 0.09315 0.13983 47 17 S 1S -0.00034 0.00103 0.00816 0.04723 0.00222 48 1PX -0.00044 -0.00044 0.01099 -0.09720 0.50592 49 1PY 0.00092 0.00005 0.03266 0.32700 0.23960 50 1PZ -0.00129 -0.00029 -0.03069 -0.03500 -0.07270 51 1D 0 -0.00029 0.00001 -0.00559 -0.05685 -0.05843 52 1D+1 -0.00001 0.00002 0.00053 -0.00329 0.03026 53 1D-1 -0.00017 -0.00019 -0.00703 0.02182 0.05476 54 1D+2 -0.00020 0.00052 -0.00370 -0.10977 -0.16509 55 1D-2 0.00001 -0.00033 0.00496 -0.02598 0.23134 56 18 H 1S -0.00291 0.00073 0.04338 -0.00198 0.02234 57 19 H 1S 0.01988 -0.00367 -0.01039 0.00050 -0.00418 41 42 43 44 45 41 1PY 1.42718 42 1PZ -0.04445 1.70623 43 16 O 1S -0.03577 0.08895 1.87421 44 1PX -0.15192 0.07621 -0.04029 1.63898 45 1PY 0.15587 0.23420 -0.20324 -0.00532 1.48100 46 1PZ -0.09474 -0.01992 -0.16240 0.02001 -0.12396 47 17 S 1S -0.18703 -0.07024 0.06760 -0.03098 0.18644 48 1PX 0.34446 -0.05725 -0.07816 0.55125 -0.24062 49 1PY -0.59898 0.05821 -0.25656 -0.14670 -0.08548 50 1PZ 0.16726 0.48967 -0.24531 -0.18989 -0.65554 51 1D 0 0.17556 -0.00591 -0.00790 -0.00717 0.15868 52 1D+1 0.02295 -0.02448 0.01470 -0.14489 0.05150 53 1D-1 -0.03752 0.33835 0.09536 0.13001 0.23818 54 1D+2 0.27333 -0.11448 -0.07676 -0.15597 0.00557 55 1D-2 0.15025 -0.00015 0.01734 -0.23188 0.07353 56 18 H 1S -0.00421 -0.01929 0.00972 0.01764 0.02079 57 19 H 1S 0.00825 0.00629 0.00223 0.00330 -0.00126 46 47 48 49 50 46 1PZ 1.61331 47 17 S 1S 0.07772 1.87983 48 1PX -0.23279 0.17510 0.83396 49 1PY -0.53036 -0.04884 -0.00002 0.77694 50 1PZ -0.01158 0.19489 0.04845 -0.03737 0.85162 51 1D 0 -0.22354 0.05643 0.03822 -0.04170 -0.01470 52 1D+1 0.02565 0.00913 -0.04357 -0.00115 -0.03494 53 1D-1 0.14443 -0.10225 -0.05642 -0.05786 -0.08479 54 1D+2 -0.31722 0.14588 0.06052 -0.04964 0.10887 55 1D-2 0.06678 0.01080 0.01141 -0.04562 -0.00193 56 18 H 1S 0.00351 -0.00733 -0.02124 0.00983 0.04152 57 19 H 1S 0.00321 0.00505 -0.00733 0.01767 0.00107 51 52 53 54 55 51 1D 0 0.06876 52 1D+1 0.00118 0.01784 53 1D-1 -0.01250 -0.00238 0.13804 54 1D+2 0.08759 0.00753 -0.09447 0.17693 55 1D-2 0.00811 0.02615 0.00274 0.01268 0.07551 56 18 H 1S 0.01259 -0.00639 0.00801 -0.00929 0.00161 57 19 H 1S -0.00333 -0.00050 0.00380 -0.00814 0.00014 56 57 56 18 H 1S 0.82998 57 19 H 1S 0.00003 0.85423 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10790 2 1PX 0.00000 0.99777 3 1PY 0.00000 0.00000 1.00524 4 1PZ 0.00000 0.00000 0.00000 0.94631 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11254 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01276 7 1PY 0.00000 1.06900 8 1PZ 0.00000 0.00000 1.05195 9 3 C 1S 0.00000 0.00000 0.00000 1.08815 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90070 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92945 12 1PZ 0.00000 0.88353 13 4 C 1S 0.00000 0.00000 1.08670 14 1PX 0.00000 0.00000 0.00000 1.01393 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99480 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07664 17 5 C 1S 0.00000 1.10809 18 1PX 0.00000 0.00000 0.95982 19 1PY 0.00000 0.00000 0.00000 1.04482 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95742 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10534 22 1PX 0.00000 1.06265 23 1PY 0.00000 0.00000 0.98837 24 1PZ 0.00000 0.00000 0.00000 1.06051 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82813 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85883 27 9 H 1S 0.00000 0.83938 28 10 C 1S 0.00000 0.00000 1.12685 29 1PX 0.00000 0.00000 0.00000 1.09806 30 1PY 0.00000 0.00000 0.00000 0.00000 1.16678 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.14574 32 11 C 1S 0.00000 1.13771 33 1PX 0.00000 0.00000 0.91831 34 1PY 0.00000 0.00000 0.00000 1.02185 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99246 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85888 37 13 H 1S 0.00000 0.84699 38 14 H 1S 0.00000 0.00000 0.85337 39 15 O 1S 0.00000 0.00000 0.00000 1.88439 40 1PX 0.00000 0.00000 0.00000 0.00000 1.61334 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42718 42 1PZ 0.00000 1.70623 43 16 O 1S 0.00000 0.00000 1.87421 44 1PX 0.00000 0.00000 0.00000 1.63898 45 1PY 0.00000 0.00000 0.00000 0.00000 1.48100 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.61331 47 17 S 1S 0.00000 1.87983 48 1PX 0.00000 0.00000 0.83396 49 1PY 0.00000 0.00000 0.00000 0.77694 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.85162 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06876 52 1D+1 0.00000 0.01784 53 1D-1 0.00000 0.00000 0.13804 54 1D+2 0.00000 0.00000 0.00000 0.17693 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07551 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82998 57 19 H 1S 0.00000 0.85423 Gross orbital populations: 1 1 1 C 1S 1.10790 2 1PX 0.99777 3 1PY 1.00524 4 1PZ 0.94631 5 2 C 1S 1.11254 6 1PX 1.01276 7 1PY 1.06900 8 1PZ 1.05195 9 3 C 1S 1.08815 10 1PX 0.90070 11 1PY 0.92945 12 1PZ 0.88353 13 4 C 1S 1.08670 14 1PX 1.01393 15 1PY 0.99480 16 1PZ 1.07664 17 5 C 1S 1.10809 18 1PX 0.95982 19 1PY 1.04482 20 1PZ 0.95742 21 6 C 1S 1.10534 22 1PX 1.06265 23 1PY 0.98837 24 1PZ 1.06051 25 7 H 1S 0.82813 26 8 H 1S 0.85883 27 9 H 1S 0.83938 28 10 C 1S 1.12685 29 1PX 1.09806 30 1PY 1.16678 31 1PZ 1.14574 32 11 C 1S 1.13771 33 1PX 0.91831 34 1PY 1.02185 35 1PZ 0.99246 36 12 H 1S 0.85888 37 13 H 1S 0.84699 38 14 H 1S 0.85337 39 15 O 1S 1.88439 40 1PX 1.61334 41 1PY 1.42718 42 1PZ 1.70623 43 16 O 1S 1.87421 44 1PX 1.63898 45 1PY 1.48100 46 1PZ 1.61331 47 17 S 1S 1.87983 48 1PX 0.83396 49 1PY 0.77694 50 1PZ 0.85162 51 1D 0 0.06876 52 1D+1 0.01784 53 1D-1 0.13804 54 1D+2 0.17693 55 1D-2 0.07551 56 18 H 1S 0.82998 57 19 H 1S 0.85423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801834 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172066 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070156 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216871 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858832 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839376 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.537438 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.070318 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858880 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846985 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853374 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631144 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607497 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.819419 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829985 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.854227 Mulliken charges: 1 1 C -0.057219 2 C -0.246247 3 C 0.198166 4 C -0.172066 5 C -0.070156 6 C -0.216871 7 H 0.171868 8 H 0.141168 9 H 0.160624 10 C -0.537438 11 C -0.070318 12 H 0.141120 13 H 0.153015 14 H 0.146626 15 O -0.631144 16 O -0.607497 17 S 1.180581 18 H 0.170015 19 H 0.145773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083949 2 C -0.085623 3 C 0.198166 4 C -0.172066 5 C 0.070964 6 C -0.063856 10 C -0.195554 11 C 0.222081 15 O -0.631144 16 O -0.607497 17 S 1.180581 APT charges: 1 1 C -0.057219 2 C -0.246247 3 C 0.198166 4 C -0.172066 5 C -0.070156 6 C -0.216871 7 H 0.171868 8 H 0.141168 9 H 0.160624 10 C -0.537438 11 C -0.070318 12 H 0.141120 13 H 0.153015 14 H 0.146626 15 O -0.631144 16 O -0.607497 17 S 1.180581 18 H 0.170015 19 H 0.145773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083949 2 C -0.085623 3 C 0.198166 4 C -0.172066 5 C 0.070964 6 C -0.063856 10 C -0.195554 11 C 0.222081 15 O -0.631144 16 O -0.607497 17 S 1.180581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0110 Y= 1.5115 Z= 2.2670 Tot= 2.7248 N-N= 3.412090682119D+02 E-N=-6.110041222295D+02 KE=-3.439989602137D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169005 -0.906434 2 O -1.097450 -1.033258 3 O -1.084095 -0.944882 4 O -1.013307 -1.014668 5 O -0.986752 -1.004244 6 O -0.900461 -0.909871 7 O -0.844389 -0.861805 8 O -0.771428 -0.776667 9 O -0.750286 -0.653062 10 O -0.713320 -0.690783 11 O -0.631113 -0.622621 12 O -0.608855 -0.580430 13 O -0.588827 -0.605295 14 O -0.568320 -0.457660 15 O -0.545892 -0.406195 16 O -0.535637 -0.429923 17 O -0.524617 -0.526180 18 O -0.517209 -0.450858 19 O -0.509775 -0.514843 20 O -0.494447 -0.485252 21 O -0.477928 -0.438737 22 O -0.453555 -0.429463 23 O -0.444207 -0.350604 24 O -0.431864 -0.407242 25 O -0.427262 -0.315185 26 O -0.396836 -0.382228 27 O -0.374515 -0.369924 28 O -0.342963 -0.289955 29 O -0.307785 -0.341680 30 V -0.030317 -0.296821 31 V -0.013996 -0.160407 32 V 0.019480 -0.126764 33 V 0.033101 -0.274776 34 V 0.045894 -0.211252 35 V 0.094719 -0.192171 36 V 0.102842 -0.080211 37 V 0.144297 -0.215840 38 V 0.146042 -0.210291 39 V 0.162917 -0.227650 40 V 0.172482 -0.198355 41 V 0.184201 -0.224556 42 V 0.188762 -0.202211 43 V 0.195577 -0.213398 44 V 0.208235 -0.227184 45 V 0.209947 -0.232134 46 V 0.212100 -0.258947 47 V 0.216004 -0.240522 48 V 0.217069 -0.243110 49 V 0.225538 -0.220667 50 V 0.227981 -0.215125 51 V 0.229435 -0.234123 52 V 0.236769 -0.245644 53 V 0.279381 -0.062760 54 V 0.289163 -0.120857 55 V 0.294673 -0.097922 56 V 0.300912 -0.102336 57 V 0.330886 -0.038899 Total kinetic energy from orbitals=-3.439989602137D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.516 4.422 122.576 18.100 2.133 54.342 Calling FoFJK, ICntrl= 100147 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 -0.000004731 0.000008137 -0.000002186 2 6 -0.000004475 0.000001365 0.000000083 3 6 0.000020398 -0.000008473 0.000005601 4 6 0.000008477 0.000009910 0.000004683 5 6 0.000012437 0.000001972 0.000004426 6 6 -0.000008878 -0.000020130 -0.000008693 7 1 -0.000000678 -0.000001495 0.000000843 8 1 0.000001072 -0.000005877 0.000001349 9 1 0.000002635 -0.000002091 -0.000002744 10 6 0.003494768 0.001027199 -0.004583981 11 6 0.000516618 -0.000283432 -0.000328406 12 1 -0.000003210 0.000007465 0.000004382 13 1 -0.000003742 0.000005828 -0.000000272 14 1 0.000006058 0.000004062 -0.000006752 15 8 -0.000518644 0.000263593 0.000331948 16 8 -0.000003668 -0.000007845 -0.000000801 17 16 -0.003509970 -0.001001979 0.004585477 18 1 -0.000001210 0.000001306 -0.000006391 19 1 -0.000003256 0.000000485 0.000001434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585477 RMS 0.001104517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013165482 RMS 0.002898638 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07828 0.00688 0.00838 0.00902 0.01111 Eigenvalues --- 0.01647 0.01666 0.01985 0.02262 0.02311 Eigenvalues --- 0.02472 0.02705 0.02910 0.03044 0.03306 Eigenvalues --- 0.03710 0.06391 0.07576 0.07895 0.08566 Eigenvalues --- 0.09468 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13791 0.14837 0.14990 0.16491 Eigenvalues --- 0.19229 0.20746 0.24383 0.26264 0.26369 Eigenvalues --- 0.26794 0.27166 0.27484 0.27947 0.28064 Eigenvalues --- 0.29666 0.40528 0.41375 0.43047 0.46026 Eigenvalues --- 0.48821 0.57137 0.63810 0.66530 0.70472 Eigenvalues --- 0.80666 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65428 0.29122 -0.28110 -0.23785 0.22282 R19 R18 R7 A29 R9 1 0.20438 -0.16479 0.16319 -0.13867 0.13637 RFO step: Lambda0=1.585907239D-03 Lambda=-2.41883463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04036015 RMS(Int)= 0.00080749 Iteration 2 RMS(Cart)= 0.00125248 RMS(Int)= 0.00026971 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00026971 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56034 0.00035 0.00000 -0.00169 -0.00169 2.55865 R2 2.73421 0.00062 0.00000 0.00341 0.00341 2.73762 R3 2.05979 0.00000 0.00000 0.00023 0.00023 2.06002 R4 2.75934 -0.00024 0.00000 0.00084 0.00084 2.76018 R5 2.05835 0.00000 0.00000 0.00074 0.00074 2.05909 R6 2.75139 -0.00267 0.00000 0.00819 0.00819 2.75958 R7 2.59726 0.00039 0.00000 0.00029 0.00029 2.59755 R8 2.75137 -0.00034 0.00000 0.00765 0.00766 2.75902 R9 2.60072 -0.00247 0.00000 -0.01586 -0.01586 2.58487 R10 2.56091 0.00030 0.00000 -0.00325 -0.00325 2.55766 R11 2.06032 0.00001 0.00000 0.00021 0.00021 2.06052 R12 2.05498 0.00000 0.00000 0.00075 0.00075 2.05574 R13 2.04241 0.00000 0.00000 0.00352 0.00352 2.04594 R14 2.04326 0.00000 0.00000 0.00488 0.00488 2.04814 R15 2.05173 -0.00013 0.00000 -0.00303 -0.00282 2.04891 R16 3.77945 -0.00423 0.00000 0.19086 0.19084 3.97029 R17 2.04873 0.00000 0.00000 -0.00217 -0.00217 2.04656 R18 4.05608 -0.00080 0.00000 0.02450 0.02441 4.08050 R19 2.75283 0.00049 0.00000 -0.01004 -0.01004 2.74279 R20 2.69053 0.00001 0.00000 0.00443 0.00443 2.69496 A1 2.10839 0.00006 0.00000 0.00010 0.00010 2.10849 A2 2.12028 -0.00004 0.00000 0.00080 0.00080 2.12108 A3 2.05449 -0.00003 0.00000 -0.00090 -0.00090 2.05360 A4 2.12154 -0.00077 0.00000 0.00097 0.00096 2.12250 A5 2.11828 0.00039 0.00000 -0.00016 -0.00016 2.11812 A6 2.04336 0.00038 0.00000 -0.00080 -0.00080 2.04256 A7 2.05136 0.00055 0.00000 0.00077 0.00077 2.05213 A8 2.10212 0.00269 0.00000 -0.00052 -0.00052 2.10160 A9 2.12307 -0.00345 0.00000 -0.00067 -0.00067 2.12239 A10 2.06461 0.00108 0.00000 -0.00414 -0.00414 2.06047 A11 2.10738 -0.00659 0.00000 0.00591 0.00590 2.11328 A12 2.10340 0.00531 0.00000 -0.00108 -0.00109 2.10232 A13 2.12275 -0.00098 0.00000 0.00120 0.00120 2.12395 A14 2.04396 0.00048 0.00000 -0.00280 -0.00280 2.04116 A15 2.11640 0.00049 0.00000 0.00162 0.00162 2.11802 A16 2.09703 0.00000 0.00000 0.00124 0.00124 2.09827 A17 2.05928 0.00000 0.00000 -0.00178 -0.00178 2.05750 A18 2.12686 0.00000 0.00000 0.00054 0.00054 2.12740 A19 2.12069 0.00000 0.00000 -0.00269 -0.00289 2.11780 A20 2.14936 0.00000 0.00000 -0.00607 -0.00626 2.14310 A21 1.96543 0.00000 0.00000 -0.00182 -0.00203 1.96340 A22 2.15416 0.00146 0.00000 0.01311 0.01171 2.16587 A23 1.73386 -0.01317 0.00000 -0.03319 -0.03302 1.70085 A24 2.12723 0.00092 0.00000 0.00591 0.00531 2.13254 A25 1.98366 -0.00178 0.00000 -0.00434 -0.00537 1.97828 A26 1.70726 0.00976 0.00000 0.03547 0.03561 1.74286 A27 2.14311 -0.00957 0.00000 -0.02158 -0.02232 2.12078 A28 1.99976 -0.00696 0.00000 -0.00959 -0.00859 1.99118 A29 2.28540 0.00001 0.00000 -0.00855 -0.00855 2.27685 D1 0.01545 0.00063 0.00000 -0.00060 -0.00060 0.01486 D2 -3.12975 0.00124 0.00000 0.00138 0.00138 -3.12837 D3 -3.13155 -0.00013 0.00000 -0.00077 -0.00076 -3.13231 D4 0.00644 0.00048 0.00000 0.00121 0.00121 0.00765 D5 -0.00317 -0.00050 0.00000 0.00038 0.00038 -0.00279 D6 3.13143 -0.00061 0.00000 0.00001 0.00001 3.13144 D7 -3.13955 0.00023 0.00000 0.00053 0.00054 -3.13902 D8 -0.00495 0.00013 0.00000 0.00016 0.00016 -0.00479 D9 0.00123 0.00038 0.00000 -0.00152 -0.00153 -0.00030 D10 -3.01883 0.00257 0.00000 0.00234 0.00234 -3.01650 D11 -3.13690 -0.00020 0.00000 -0.00342 -0.00342 -3.14033 D12 0.12622 0.00198 0.00000 0.00045 0.00044 0.12666 D13 -0.02876 -0.00150 0.00000 0.00388 0.00387 -0.02489 D14 -3.03718 -0.00031 0.00000 -0.00185 -0.00186 -3.03904 D15 2.98976 -0.00326 0.00000 -0.00003 -0.00003 2.98972 D16 -0.01867 -0.00207 0.00000 -0.00576 -0.00576 -0.02443 D17 -0.01882 -0.00099 0.00000 -0.02578 -0.02575 -0.04456 D18 -2.80914 -0.00099 0.00000 0.01226 0.01223 -2.79691 D19 -3.03380 0.00099 0.00000 -0.02185 -0.02182 -3.05562 D20 0.45906 0.00098 0.00000 0.01618 0.01615 0.47521 D21 0.04195 0.00166 0.00000 -0.00426 -0.00425 0.03770 D22 -3.11261 0.00107 0.00000 -0.00275 -0.00274 -3.11535 D23 3.05069 -0.00047 0.00000 0.00201 0.00200 3.05269 D24 -0.10387 -0.00106 0.00000 0.00352 0.00351 -0.10037 D25 -0.45172 -0.00157 0.00000 0.07208 0.07212 -0.37960 D26 1.06776 -0.00812 0.00000 -0.03656 -0.03654 1.03122 D27 2.90644 -0.00492 0.00000 -0.01396 -0.01401 2.89243 D28 2.82601 0.00000 0.00000 0.06644 0.06647 2.89247 D29 -1.93770 -0.00655 0.00000 -0.04220 -0.04219 -1.97989 D30 -0.09902 -0.00335 0.00000 -0.01960 -0.01966 -0.11869 D31 -0.02609 -0.00065 0.00000 0.00204 0.00204 -0.02404 D32 3.12277 -0.00054 0.00000 0.00244 0.00244 3.12521 D33 3.12901 -0.00004 0.00000 0.00051 0.00050 3.12951 D34 -0.00532 0.00007 0.00000 0.00090 0.00090 -0.00442 D35 -0.69716 0.00011 0.00000 0.00280 0.00203 -0.69513 D36 -2.86582 -0.00005 0.00000 -0.00456 -0.00416 -2.86998 D37 1.75920 0.00083 0.00000 0.02082 0.02126 1.78045 D38 2.33807 -0.00083 0.00000 0.00745 0.00701 2.34508 Item Value Threshold Converged? Maximum Force 0.013165 0.000450 NO RMS Force 0.002899 0.000300 NO Maximum Displacement 0.140633 0.001800 NO RMS Displacement 0.041185 0.001200 NO Predicted change in Energy=-4.449576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197694 0.416366 -0.014042 2 6 0 1.268631 0.134962 0.765167 3 6 0 2.233915 1.164830 1.140702 4 6 0 2.005228 2.519014 0.644338 5 6 0 0.849280 2.748406 -0.217521 6 6 0 -0.019384 1.755908 -0.521180 7 1 0 3.587929 -0.194394 2.104481 8 1 0 -0.526562 -0.351480 -0.286480 9 1 0 1.447222 -0.871931 1.141396 10 6 0 3.387505 0.827292 1.807583 11 6 0 2.923482 3.511473 0.851348 12 1 0 0.709879 3.760589 -0.598291 13 1 0 -0.889922 1.926729 -1.150782 14 1 0 3.671141 3.493653 1.636372 15 8 0 4.542776 2.591641 -0.121247 16 8 0 4.523159 0.095407 -0.892548 17 16 0 4.795403 1.168125 0.006873 18 1 0 3.970149 1.545305 2.372972 19 1 0 2.890989 4.449358 0.310802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353979 0.000000 3 C 2.457607 1.460626 0.000000 4 C 2.849873 2.498175 1.460304 0.000000 5 C 2.429893 2.823405 2.503936 1.460012 0.000000 6 C 1.448684 2.437445 2.861570 2.457604 1.353454 7 H 4.044114 2.698403 2.147024 3.464036 4.642408 8 H 1.090118 2.136658 3.457786 3.939051 3.392195 9 H 2.134494 1.089622 2.183411 3.472312 3.912931 10 C 3.696224 2.460809 1.374566 2.475026 3.772838 11 C 4.214085 3.761221 2.462917 1.367852 2.455009 12 H 3.433294 3.913616 3.476312 2.182558 1.090382 13 H 2.180891 3.397152 3.948385 3.457622 2.137979 14 H 4.925281 4.220409 2.781136 2.170096 3.457631 15 O 4.860355 4.188201 2.993182 2.651518 3.698075 16 O 4.425431 3.652608 3.243210 3.817836 4.581643 17 S 4.658810 3.752407 2.801213 3.164860 4.256703 18 H 4.604754 3.445621 2.162813 2.792347 4.230594 19 H 4.860493 4.631685 3.450884 2.149895 2.709417 6 7 8 9 10 6 C 0.000000 7 H 4.869340 0.000000 8 H 2.180229 4.761345 0.000000 9 H 3.438114 2.443198 2.491089 0.000000 10 C 4.229936 1.082663 4.592878 2.663806 0.000000 11 C 3.691382 3.968032 5.302817 4.634404 2.886958 12 H 2.134600 5.588384 4.305243 5.003042 4.643505 13 H 1.087849 5.928495 2.463592 4.306834 5.315738 14 H 4.614625 3.718566 6.008587 4.924342 2.686865 15 O 4.655287 3.691556 5.864082 4.813840 2.857965 16 O 4.850760 3.152908 5.105557 3.812356 3.019284 17 S 4.879190 2.777483 5.542434 4.081579 2.311039 18 H 4.933239 1.801314 5.557958 3.704723 1.083827 19 H 4.051807 5.026673 5.923213 5.575883 3.950474 11 12 13 14 15 11 C 0.000000 12 H 2.657734 0.000000 13 H 4.589335 2.495526 0.000000 14 H 1.084238 3.719415 5.570168 0.000000 15 O 2.100987 4.035482 5.569225 2.159305 0.000000 16 O 4.155676 5.297287 5.720304 4.320815 2.612752 17 S 3.115847 4.876330 5.851373 3.054065 1.451424 18 H 2.697530 4.936117 6.015199 2.104292 2.764751 19 H 1.082994 2.461320 4.774429 1.810841 2.523129 16 17 18 19 16 O 0.000000 17 S 1.426113 0.000000 18 H 3.615473 2.534114 0.000000 19 H 4.803012 3.806002 3.721647 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511611 -1.173393 -0.225745 2 6 0 -1.421986 -1.401441 0.544951 3 6 0 -0.484329 -0.332942 0.880421 4 6 0 -0.761853 1.000297 0.353216 5 6 0 -1.935932 1.171621 -0.497560 6 6 0 -2.777220 0.145297 -0.763514 7 1 0 0.924340 -1.624448 1.858878 8 1 0 -3.215164 -1.969986 -0.468250 9 1 0 -1.206992 -2.392312 0.943985 10 6 0 0.688135 -0.617425 1.539077 11 6 0 0.127692 2.025621 0.521854 12 1 0 -2.111986 2.168870 -0.901829 13 1 0 -3.661090 0.272891 -1.384729 14 1 0 0.886078 2.051118 1.296305 15 8 0 1.761620 1.131424 -0.450174 16 8 0 1.809503 -1.383277 -1.157602 17 16 0 2.060259 -0.279843 -0.289643 18 1 0 1.255670 0.132558 2.077697 19 1 0 0.058645 2.947812 -0.041769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6591389 0.8138428 0.6904878 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2641704096 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:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 0.017254 -0.003764 -0.010866 Ang= 2.38 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) = -0.539161510670E-02 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162416 0.000228259 -0.000176568 2 6 0.000264894 0.000139354 0.000223336 3 6 -0.001166826 0.000347445 -0.000290240 4 6 -0.001056129 -0.001204202 -0.000260378 5 6 0.000285980 0.000121690 0.000324616 6 6 -0.000119117 -0.000333574 0.000011749 7 1 -0.000212559 -0.000141813 0.000356743 8 1 0.000004690 -0.000003767 0.000000772 9 1 0.000003073 -0.000005193 -0.000014701 10 6 0.000864163 -0.000099109 -0.000063657 11 6 0.001550641 0.000154184 -0.000560338 12 1 -0.000003411 -0.000004540 -0.000000570 13 1 0.000013735 -0.000000628 -0.000004132 14 1 -0.000052178 -0.000010430 0.000289227 15 8 -0.000301456 0.001367684 -0.000088029 16 8 -0.000048036 -0.000150526 -0.000194486 17 16 0.000595695 -0.000863072 -0.000151533 18 1 -0.000220342 0.000076383 0.000436510 19 1 -0.000240400 0.000381854 0.000161681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001550641 RMS 0.000462417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001840987 RMS 0.000438515 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08146 0.00688 0.00837 0.00901 0.01111 Eigenvalues --- 0.01651 0.01673 0.01973 0.02275 0.02310 Eigenvalues --- 0.02634 0.02703 0.02883 0.03046 0.03273 Eigenvalues --- 0.03706 0.06382 0.07641 0.07892 0.08546 Eigenvalues --- 0.09472 0.10294 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14837 0.14994 0.16492 Eigenvalues --- 0.19252 0.20989 0.24395 0.26264 0.26367 Eigenvalues --- 0.26794 0.27159 0.27485 0.27951 0.28064 Eigenvalues --- 0.29658 0.40533 0.41407 0.43063 0.46023 Eigenvalues --- 0.48934 0.57351 0.63810 0.66531 0.70482 Eigenvalues --- 0.81068 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66171 -0.28443 0.28255 -0.23767 0.21327 R19 R18 R7 A29 R9 1 0.20074 -0.16474 0.16135 -0.13471 0.13272 RFO step: Lambda0=2.463177986D-07 Lambda=-4.65234322D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00617657 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55865 0.00013 0.00000 0.00024 0.00024 2.55889 R2 2.73762 -0.00029 0.00000 -0.00029 -0.00029 2.73733 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76018 -0.00020 0.00000 -0.00031 -0.00031 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75958 -0.00015 0.00000 -0.00053 -0.00053 2.75905 R7 2.59755 0.00076 0.00000 -0.00011 -0.00011 2.59744 R8 2.75902 -0.00023 0.00000 -0.00105 -0.00105 2.75797 R9 2.58487 0.00157 0.00000 0.00184 0.00184 2.58671 R10 2.55766 0.00017 0.00000 0.00043 0.00043 2.55808 R11 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04594 0.00019 0.00000 0.00012 0.00012 2.04606 R14 2.04814 0.00016 0.00000 -0.00018 -0.00018 2.04795 R15 2.04891 0.00018 0.00000 0.00082 0.00082 2.04973 R16 3.97029 0.00017 0.00000 -0.00567 -0.00568 3.96461 R17 2.04656 0.00026 0.00000 0.00055 0.00055 2.04711 R18 4.08050 0.00006 0.00000 0.00057 0.00058 4.08107 R19 2.74279 0.00106 0.00000 0.00162 0.00162 2.74441 R20 2.69496 0.00025 0.00000 -0.00038 -0.00038 2.69458 A1 2.10849 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12108 0.00002 0.00000 -0.00019 -0.00019 2.12089 A3 2.05360 0.00004 0.00000 0.00004 0.00005 2.05364 A4 2.12250 0.00005 0.00000 -0.00029 -0.00029 2.12221 A5 2.11812 -0.00003 0.00000 0.00002 0.00002 2.11814 A6 2.04256 -0.00002 0.00000 0.00026 0.00026 2.04283 A7 2.05213 0.00003 0.00000 -0.00006 -0.00006 2.05207 A8 2.10160 -0.00018 0.00000 0.00092 0.00092 2.10252 A9 2.12239 0.00018 0.00000 -0.00067 -0.00067 2.12172 A10 2.06047 -0.00004 0.00000 0.00068 0.00067 2.06114 A11 2.11328 0.00058 0.00000 -0.00124 -0.00124 2.11204 A12 2.10232 -0.00051 0.00000 0.00101 0.00100 2.10332 A13 2.12395 0.00009 0.00000 -0.00035 -0.00035 2.12360 A14 2.04116 -0.00004 0.00000 0.00041 0.00041 2.04157 A15 2.11802 -0.00005 0.00000 -0.00006 -0.00006 2.11796 A16 2.09827 -0.00006 0.00000 -0.00006 -0.00006 2.09821 A17 2.05750 0.00003 0.00000 0.00016 0.00017 2.05766 A18 2.12740 0.00003 0.00000 -0.00011 -0.00011 2.12729 A19 2.11780 -0.00013 0.00000 -0.00030 -0.00030 2.11750 A20 2.14310 -0.00015 0.00000 -0.00020 -0.00021 2.14289 A21 1.96340 0.00004 0.00000 -0.00052 -0.00052 1.96288 A22 2.16587 -0.00030 0.00000 -0.00236 -0.00238 2.16349 A23 1.70085 0.00184 0.00000 0.00478 0.00479 1.70563 A24 2.13254 -0.00006 0.00000 0.00089 0.00087 2.13341 A25 1.97828 0.00026 0.00000 0.00022 0.00021 1.97849 A26 1.74286 -0.00116 0.00000 0.00202 0.00201 1.74487 A27 2.12078 0.00102 0.00000 -0.00258 -0.00258 2.11820 A28 1.99118 0.00064 0.00000 -0.00506 -0.00506 1.98612 A29 2.27685 -0.00013 0.00000 -0.00030 -0.00030 2.27655 D1 0.01486 -0.00010 0.00000 -0.00013 -0.00013 0.01473 D2 -3.12837 -0.00018 0.00000 0.00007 0.00007 -3.12830 D3 -3.13231 0.00001 0.00000 0.00002 0.00002 -3.13229 D4 0.00765 -0.00006 0.00000 0.00022 0.00022 0.00787 D5 -0.00279 0.00008 0.00000 0.00090 0.00090 -0.00189 D6 3.13144 0.00009 0.00000 0.00087 0.00087 3.13231 D7 -3.13902 -0.00003 0.00000 0.00076 0.00076 -3.13826 D8 -0.00479 -0.00002 0.00000 0.00072 0.00072 -0.00406 D9 -0.00030 -0.00007 0.00000 -0.00200 -0.00200 -0.00230 D10 -3.01650 -0.00036 0.00000 -0.00365 -0.00365 -3.02014 D11 -3.14033 0.00001 0.00000 -0.00219 -0.00219 3.14067 D12 0.12666 -0.00029 0.00000 -0.00384 -0.00384 0.12283 D13 -0.02489 0.00024 0.00000 0.00329 0.00329 -0.02160 D14 -3.03904 0.00000 0.00000 -0.00074 -0.00074 -3.03978 D15 2.98972 0.00051 0.00000 0.00507 0.00507 2.99480 D16 -0.02443 0.00027 0.00000 0.00105 0.00105 -0.02338 D17 -0.04456 -0.00020 0.00000 -0.00349 -0.00349 -0.04805 D18 -2.79691 0.00055 0.00000 -0.00012 -0.00012 -2.79703 D19 -3.05562 -0.00049 0.00000 -0.00525 -0.00525 -3.06088 D20 0.47521 0.00025 0.00000 -0.00188 -0.00188 0.47333 D21 0.03770 -0.00026 0.00000 -0.00266 -0.00266 0.03504 D22 -3.11535 -0.00016 0.00000 -0.00203 -0.00204 -3.11739 D23 3.05269 0.00006 0.00000 0.00117 0.00117 3.05386 D24 -0.10037 0.00015 0.00000 0.00179 0.00180 -0.09857 D25 -0.37960 0.00001 0.00000 0.00114 0.00115 -0.37845 D26 1.03122 0.00113 0.00000 0.00752 0.00751 1.03873 D27 2.89243 0.00097 0.00000 0.01361 0.01361 2.90603 D28 2.89247 -0.00027 0.00000 -0.00295 -0.00294 2.88953 D29 -1.97989 0.00085 0.00000 0.00343 0.00342 -1.97647 D30 -0.11869 0.00070 0.00000 0.00951 0.00952 -0.10917 D31 -0.02404 0.00010 0.00000 0.00055 0.00055 -0.02349 D32 3.12521 0.00009 0.00000 0.00059 0.00059 3.12580 D33 3.12951 0.00000 0.00000 -0.00011 -0.00010 3.12941 D34 -0.00442 -0.00001 0.00000 -0.00007 -0.00007 -0.00449 D35 -0.69513 0.00015 0.00000 -0.00280 -0.00280 -0.69794 D36 -2.86998 -0.00002 0.00000 -0.00574 -0.00574 -2.87572 D37 1.78045 -0.00007 0.00000 0.00071 0.00071 1.78116 D38 2.34508 0.00011 0.00000 -0.00063 -0.00063 2.34445 Item Value Threshold Converged? Maximum Force 0.001841 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.022127 0.001800 NO RMS Displacement 0.006170 0.001200 NO Predicted change in Energy=-2.315162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195580 0.416018 -0.012811 2 6 0 1.266222 0.133878 0.766758 3 6 0 2.232462 1.163006 1.141235 4 6 0 2.006531 2.516109 0.641494 5 6 0 0.850442 2.746936 -0.218845 6 6 0 -0.020022 1.755243 -0.520979 7 1 0 3.580727 -0.193680 2.116190 8 1 0 -0.529530 -0.351270 -0.284527 9 1 0 1.443637 -0.872924 1.143670 10 6 0 3.383972 0.826701 1.812197 11 6 0 2.927239 3.507496 0.849189 12 1 0 0.712194 3.758914 -0.600525 13 1 0 -0.890719 1.926838 -1.150070 14 1 0 3.673054 3.486481 1.636482 15 8 0 4.545928 2.598316 -0.127936 16 8 0 4.531115 0.102540 -0.902221 17 16 0 4.802045 1.174384 -0.001682 18 1 0 3.965929 1.546315 2.376071 19 1 0 2.891709 4.449951 0.316253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354107 0.000000 3 C 2.457377 1.460464 0.000000 4 C 2.849218 2.497753 1.460025 0.000000 5 C 2.429912 2.823536 2.503724 1.459455 0.000000 6 C 1.448530 2.437521 2.861360 2.457067 1.353679 7 H 4.045195 2.699110 2.146847 3.463492 4.642636 8 H 1.090112 2.136655 3.457518 3.938399 3.392273 9 H 2.134588 1.089582 2.183406 3.471970 3.913019 10 C 3.696642 2.461262 1.374506 2.474265 3.772428 11 C 4.214527 3.761259 2.462649 1.368827 2.456061 12 H 3.433257 3.913732 3.476160 2.182313 1.090364 13 H 2.180821 3.397253 3.948136 3.457022 2.138079 14 H 4.923488 4.217725 2.778329 2.170005 3.457789 15 O 4.868388 4.198857 3.003837 2.654678 3.699590 16 O 4.436911 3.666878 3.253323 3.818624 4.583360 17 S 4.668486 3.764996 2.812321 3.166828 4.258551 18 H 4.604331 3.445763 2.162558 2.790788 4.228634 19 H 4.863128 4.633967 3.452421 2.151527 2.711708 6 7 8 9 10 6 C 0.000000 7 H 4.870149 0.000000 8 H 2.180116 4.762613 0.000000 9 H 3.438112 2.444242 2.491035 0.000000 10 C 4.230021 1.082729 4.593405 2.664686 0.000000 11 C 3.692438 3.966238 5.303267 4.634207 2.884900 12 H 2.134753 5.588562 4.305270 5.003114 4.643006 13 H 1.087803 5.929493 2.463615 4.306870 5.315855 14 H 4.614177 3.712443 6.006690 4.921136 2.681208 15 O 4.659737 3.709846 5.872380 4.826044 2.872782 16 O 4.856914 3.178331 5.118360 3.830107 3.034536 17 S 4.884608 2.801535 5.552775 4.096609 2.328513 18 H 4.931973 1.800973 5.557766 3.705872 1.083731 19 H 4.054699 5.027706 5.926005 5.578040 3.950710 11 12 13 14 15 11 C 0.000000 12 H 2.659193 0.000000 13 H 4.590460 2.495563 0.000000 14 H 1.084671 3.720902 5.570043 0.000000 15 O 2.097984 4.033341 5.572501 2.159610 0.000000 16 O 4.151335 5.295682 5.725887 4.316519 2.613166 17 S 3.111638 4.874966 5.855984 3.050245 1.452281 18 H 2.693785 4.933814 6.013776 2.096906 2.777257 19 H 1.083285 2.463392 4.777339 1.811568 2.522359 16 17 18 19 16 O 0.000000 17 S 1.425911 0.000000 18 H 3.626447 2.547770 0.000000 19 H 4.803365 3.805234 3.718589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518527 -1.166366 -0.232679 2 6 0 -1.432273 -1.400843 0.541064 3 6 0 -0.491210 -0.337081 0.881311 4 6 0 -0.760039 0.997434 0.353605 5 6 0 -1.931124 1.176416 -0.498764 6 6 0 -2.776735 0.154371 -0.768609 7 1 0 0.904566 -1.633254 1.871613 8 1 0 -3.224785 -1.959435 -0.478822 9 1 0 -1.222889 -2.393441 0.938678 10 6 0 0.676242 -0.625946 1.546804 11 6 0 0.134806 2.018393 0.528486 12 1 0 -2.101553 2.175160 -0.901700 13 1 0 -3.658464 0.287354 -1.391653 14 1 0 0.889178 2.036073 1.307666 15 8 0 1.767822 1.132106 -0.445828 16 8 0 1.814442 -1.380240 -1.163169 17 16 0 2.064862 -0.280931 -0.290224 18 1 0 1.243821 0.122229 2.087692 19 1 0 0.067393 2.947025 -0.025231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572928 0.8107281 0.6893851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0766687612 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:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001770 0.000992 0.001129 Ang= -0.27 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) = -0.540719109841E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004750 -0.000002127 0.000006249 2 6 -0.000007445 -0.000015521 -0.000016348 3 6 0.000153715 -0.000023385 -0.000023760 4 6 -0.000038836 0.000083950 0.000027218 5 6 0.000001371 -0.000009617 0.000004891 6 6 0.000003487 0.000002534 0.000000305 7 1 0.000068904 0.000049729 -0.000105499 8 1 0.000000342 -0.000000002 0.000000234 9 1 -0.000000723 0.000001858 0.000002042 10 6 -0.000016711 0.000073724 -0.000102512 11 6 0.000157456 -0.000038145 -0.000053238 12 1 -0.000000993 -0.000000710 -0.000000640 13 1 -0.000000010 0.000000913 0.000000619 14 1 -0.000031870 0.000010564 -0.000000212 15 8 -0.000089700 -0.000068986 0.000112240 16 8 0.000002223 0.000029441 0.000049863 17 16 -0.000196064 -0.000032936 0.000204943 18 1 0.000039355 -0.000043886 -0.000085928 19 1 -0.000049250 -0.000017399 -0.000020468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204943 RMS 0.000062673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000866154 RMS 0.000191570 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08377 0.00194 0.00809 0.00868 0.01112 Eigenvalues --- 0.01358 0.01681 0.01902 0.02219 0.02279 Eigenvalues --- 0.02434 0.02716 0.02861 0.03038 0.03215 Eigenvalues --- 0.03648 0.06300 0.07852 0.07946 0.08546 Eigenvalues --- 0.09559 0.10293 0.10803 0.10943 0.11158 Eigenvalues --- 0.11261 0.13788 0.14838 0.15017 0.16493 Eigenvalues --- 0.19319 0.22453 0.24706 0.26264 0.26368 Eigenvalues --- 0.26803 0.27158 0.27490 0.28005 0.28066 Eigenvalues --- 0.29665 0.40571 0.41528 0.43190 0.46023 Eigenvalues --- 0.49300 0.58361 0.63810 0.66530 0.70533 Eigenvalues --- 0.83011 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R19 1 -0.67157 -0.25063 0.24865 -0.24254 0.20215 D18 A28 R18 R7 A26 1 0.19031 -0.16930 -0.15584 0.15505 0.14735 RFO step: Lambda0=4.864655452D-06 Lambda=-7.15509103D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285853 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00015 -0.00015 2.55874 R2 2.73733 0.00004 0.00000 0.00020 0.00020 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00022 0.00022 2.76010 R5 2.05901 0.00000 0.00000 0.00004 0.00004 2.05905 R6 2.75905 -0.00015 0.00000 0.00057 0.00057 2.75962 R7 2.59744 -0.00009 0.00000 -0.00040 -0.00040 2.59704 R8 2.75797 -0.00003 0.00000 0.00035 0.00035 2.75832 R9 2.58671 -0.00018 0.00000 -0.00075 -0.00075 2.58596 R10 2.55808 0.00001 0.00000 -0.00019 -0.00019 2.55790 R11 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00006 0.00000 -0.00005 -0.00005 2.04602 R14 2.04795 -0.00005 0.00000 0.00000 0.00000 2.04796 R15 2.04973 -0.00002 0.00000 -0.00022 -0.00022 2.04951 R16 3.96461 -0.00029 0.00000 0.00842 0.00842 3.97303 R17 2.04711 0.00000 0.00000 -0.00006 -0.00006 2.04705 R18 4.08107 -0.00007 0.00000 0.00040 0.00040 4.08147 R19 2.74441 -0.00001 0.00000 -0.00084 -0.00084 2.74357 R20 2.69458 -0.00005 0.00000 -0.00005 -0.00005 2.69453 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10864 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00005 -0.00005 2.05359 A4 2.12221 -0.00005 0.00000 0.00010 0.00010 2.12232 A5 2.11814 0.00003 0.00000 0.00000 0.00000 2.11814 A6 2.04283 0.00002 0.00000 -0.00010 -0.00010 2.04273 A7 2.05207 0.00004 0.00000 -0.00005 -0.00005 2.05202 A8 2.10252 0.00015 0.00000 -0.00025 -0.00025 2.10227 A9 2.12172 -0.00020 0.00000 0.00033 0.00033 2.12206 A10 2.06114 0.00006 0.00000 -0.00022 -0.00022 2.06092 A11 2.11204 -0.00040 0.00000 0.00024 0.00024 2.11228 A12 2.10332 0.00033 0.00000 -0.00001 -0.00001 2.10331 A13 2.12360 -0.00005 0.00000 0.00013 0.00013 2.12373 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00002 0.00002 2.11798 A16 2.09821 0.00000 0.00000 0.00006 0.00006 2.09827 A17 2.05766 0.00000 0.00000 -0.00009 -0.00009 2.05757 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00037 0.00037 2.11788 A20 2.14289 0.00005 0.00000 0.00031 0.00031 2.14320 A21 1.96288 -0.00003 0.00000 0.00002 0.00002 1.96290 A22 2.16349 0.00010 0.00000 0.00062 0.00061 2.16410 A23 1.70563 -0.00087 0.00000 -0.00159 -0.00159 1.70404 A24 2.13341 0.00000 0.00000 -0.00027 -0.00027 2.13313 A25 1.97849 -0.00008 0.00000 -0.00010 -0.00010 1.97839 A26 1.74487 0.00069 0.00000 0.00346 0.00346 1.74834 A27 2.11820 -0.00054 0.00000 -0.00015 -0.00016 2.11805 A28 1.98612 -0.00038 0.00000 0.00010 0.00010 1.98622 A29 2.27655 0.00004 0.00000 0.00058 0.00058 2.27713 D1 0.01473 0.00005 0.00000 0.00018 0.00018 0.01491 D2 -3.12830 0.00008 0.00000 0.00027 0.00027 -3.12803 D3 -3.13229 -0.00001 0.00000 0.00005 0.00005 -3.13224 D4 0.00787 0.00003 0.00000 0.00014 0.00014 0.00801 D5 -0.00189 -0.00003 0.00000 0.00049 0.00049 -0.00140 D6 3.13231 -0.00004 0.00000 0.00045 0.00045 3.13276 D7 -3.13826 0.00002 0.00000 0.00061 0.00061 -3.13765 D8 -0.00406 0.00001 0.00000 0.00057 0.00057 -0.00349 D9 -0.00230 0.00002 0.00000 -0.00122 -0.00122 -0.00352 D10 -3.02014 0.00018 0.00000 -0.00157 -0.00157 -3.02172 D11 3.14067 -0.00001 0.00000 -0.00130 -0.00130 3.13937 D12 0.12283 0.00014 0.00000 -0.00166 -0.00166 0.12117 D13 -0.02160 -0.00010 0.00000 0.00159 0.00159 -0.02001 D14 -3.03978 0.00000 0.00000 0.00142 0.00142 -3.03836 D15 2.99480 -0.00023 0.00000 0.00190 0.00190 2.99670 D16 -0.02338 -0.00013 0.00000 0.00174 0.00174 -0.02164 D17 -0.04805 0.00003 0.00000 0.00052 0.00052 -0.04753 D18 -2.79703 -0.00015 0.00000 -0.00172 -0.00172 -2.79875 D19 -3.06088 0.00018 0.00000 0.00018 0.00018 -3.06070 D20 0.47333 0.00000 0.00000 -0.00206 -0.00206 0.47127 D21 0.03504 0.00012 0.00000 -0.00100 -0.00100 0.03404 D22 -3.11739 0.00008 0.00000 -0.00090 -0.00090 -3.11828 D23 3.05386 -0.00004 0.00000 -0.00082 -0.00082 3.05304 D24 -0.09857 -0.00008 0.00000 -0.00071 -0.00071 -0.09928 D25 -0.37845 -0.00014 0.00000 0.00275 0.00275 -0.37569 D26 1.03873 -0.00059 0.00000 -0.00252 -0.00252 1.03621 D27 2.90603 -0.00034 0.00000 0.00053 0.00053 2.90656 D28 2.88953 -0.00002 0.00000 0.00260 0.00260 2.89213 D29 -1.97647 -0.00046 0.00000 -0.00268 -0.00268 -1.97915 D30 -0.10917 -0.00022 0.00000 0.00037 0.00037 -0.10880 D31 -0.02349 -0.00005 0.00000 -0.00006 -0.00006 -0.02354 D32 3.12580 -0.00004 0.00000 -0.00002 -0.00002 3.12578 D33 3.12941 -0.00001 0.00000 -0.00016 -0.00016 3.12925 D34 -0.00449 0.00000 0.00000 -0.00013 -0.00013 -0.00461 D35 -0.69794 -0.00007 0.00000 -0.00072 -0.00072 -0.69865 D36 -2.87572 0.00000 0.00000 -0.00093 -0.00093 -2.87666 D37 1.78116 0.00002 0.00000 0.00149 0.00149 1.78265 D38 2.34445 -0.00005 0.00000 0.00093 0.00093 2.34538 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.010657 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-1.145149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196395 0.416176 -0.013950 2 6 0 1.267639 0.134126 0.764688 3 6 0 2.232935 1.163815 1.140500 4 6 0 2.006023 2.517404 0.641638 5 6 0 0.848763 2.748066 -0.217486 6 6 0 -0.020933 1.755988 -0.520130 7 1 0 3.581557 -0.192766 2.115133 8 1 0 -0.527954 -0.351513 -0.286570 9 1 0 1.446479 -0.873088 1.139875 10 6 0 3.383938 0.827674 1.811983 11 6 0 2.926077 3.508945 0.848894 12 1 0 0.709265 3.760392 -0.597806 13 1 0 -0.892375 1.927527 -1.148231 14 1 0 3.674355 3.487445 1.633670 15 8 0 4.547350 2.594320 -0.128440 16 8 0 4.531809 0.096900 -0.897126 17 16 0 4.802040 1.170877 0.001039 18 1 0 3.966167 1.547265 2.375611 19 1 0 2.888987 4.451698 0.316652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457481 1.460579 0.000000 4 C 2.849510 2.498073 1.460327 0.000000 5 C 2.429964 2.823616 2.503979 1.459640 0.000000 6 C 1.448637 2.437542 2.861518 2.457236 1.353581 7 H 4.045135 2.699033 2.146859 3.463888 4.643035 8 H 1.090114 2.136619 3.457637 3.938691 3.392272 9 H 2.134531 1.089601 2.183458 3.472286 3.913113 10 C 3.696456 2.461008 1.374296 2.474580 3.772767 11 C 4.214366 3.761238 2.462745 1.368433 2.455878 12 H 3.433323 3.913819 3.476419 2.182389 1.090370 13 H 2.180871 3.397235 3.948305 3.457209 2.138020 14 H 4.923774 4.218076 2.778518 2.169894 3.457952 15 O 4.867056 4.196039 3.002178 2.656555 3.702852 16 O 4.435960 3.663034 3.251929 3.821810 4.588618 17 S 4.667093 3.761649 2.810466 3.168788 4.261887 18 H 4.604404 3.445880 2.162550 2.791057 4.228982 19 H 4.862591 4.633674 3.452435 2.150985 2.711122 6 7 8 9 10 6 C 0.000000 7 H 4.870338 0.000000 8 H 2.180179 4.762505 0.000000 9 H 3.438162 2.443875 2.491018 0.000000 10 C 4.230091 1.082705 4.593180 2.664220 0.000000 11 C 3.692148 3.966823 5.303088 4.634231 2.885549 12 H 2.134680 5.589057 4.305269 5.003215 4.643468 13 H 1.087818 5.929693 2.463591 4.306868 5.315957 14 H 4.614321 3.712731 6.007022 4.921537 2.681515 15 O 4.661055 3.705972 5.870404 4.821509 2.870507 16 O 4.860263 3.171843 5.116155 3.822239 3.031651 17 S 4.886209 2.796157 5.550605 4.090786 2.325579 18 H 4.932124 1.800966 5.557849 3.705939 1.083733 19 H 4.053972 5.028443 5.925385 5.577803 3.951525 11 12 13 14 15 11 C 0.000000 12 H 2.659026 0.000000 13 H 4.590203 2.495519 0.000000 14 H 1.084553 3.720987 5.570219 0.000000 15 O 2.102438 4.038679 5.574513 2.159820 0.000000 16 O 4.155600 5.303076 5.730272 4.316937 2.613088 17 S 3.115230 4.880063 5.858302 3.050188 1.451835 18 H 2.694595 4.934223 6.013941 2.097601 2.775675 19 H 1.083255 2.462788 4.776612 1.811388 2.529452 16 17 18 19 16 O 0.000000 17 S 1.425886 0.000000 18 H 3.624129 2.545376 0.000000 19 H 4.810030 3.810928 3.719592 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515451 -1.171062 -0.231255 2 6 0 -1.427515 -1.402134 0.541008 3 6 0 -0.489479 -0.335334 0.880595 4 6 0 -0.762622 0.998429 0.352365 5 6 0 -1.935889 1.173640 -0.498103 6 6 0 -2.778683 0.149043 -0.766587 7 1 0 0.910235 -1.627135 1.871075 8 1 0 -3.219388 -1.966374 -0.476814 9 1 0 -1.214235 -2.394201 0.937928 10 6 0 0.678598 -0.620671 1.546077 11 6 0 0.129447 2.021683 0.524905 12 1 0 -2.110060 2.171864 -0.900745 13 1 0 -3.661902 0.279283 -1.388125 14 1 0 0.886812 2.041488 1.300960 15 8 0 1.766417 1.132441 -0.449683 16 8 0 1.817400 -1.382189 -1.158387 17 16 0 2.065271 -0.279228 -0.289372 18 1 0 1.245209 0.129379 2.085387 19 1 0 0.058017 2.949766 -0.029173 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576457 0.8108865 0.6889389 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0718507858 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:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000947 -0.000141 -0.000828 Ang= 0.15 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) = -0.540820021166E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003695 0.000008075 -0.000012632 2 6 0.000011586 0.000002819 0.000006539 3 6 -0.000032901 0.000006273 -0.000044498 4 6 -0.000055320 -0.000045877 0.000028311 5 6 0.000014018 0.000005131 0.000010842 6 6 -0.000005741 -0.000013641 0.000002781 7 1 -0.000000128 -0.000004472 -0.000007944 8 1 -0.000001031 0.000000747 0.000001408 9 1 -0.000004851 0.000001996 0.000008564 10 6 0.000036590 0.000008784 0.000003865 11 6 0.000053909 0.000036464 0.000004339 12 1 0.000000344 0.000000047 0.000000606 13 1 0.000001322 -0.000000902 -0.000001558 14 1 -0.000003930 0.000001778 0.000008008 15 8 -0.000008342 0.000049808 0.000020609 16 8 -0.000001098 -0.000002700 -0.000003546 17 16 0.000015527 -0.000052781 -0.000009629 18 1 -0.000010343 0.000000769 0.000011395 19 1 -0.000005917 -0.000002316 -0.000027460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055320 RMS 0.000020161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000055753 RMS 0.000011570 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08054 0.00482 0.00796 0.00870 0.01108 Eigenvalues --- 0.01417 0.01682 0.01908 0.02239 0.02279 Eigenvalues --- 0.02468 0.02705 0.02807 0.03038 0.03201 Eigenvalues --- 0.03640 0.06275 0.07853 0.07921 0.08544 Eigenvalues --- 0.09557 0.10292 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13788 0.14838 0.15015 0.16493 Eigenvalues --- 0.19319 0.22352 0.24657 0.26264 0.26368 Eigenvalues --- 0.26801 0.27156 0.27491 0.28001 0.28065 Eigenvalues --- 0.29641 0.40567 0.41534 0.43176 0.46014 Eigenvalues --- 0.49335 0.58442 0.63810 0.66528 0.70535 Eigenvalues --- 0.83160 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 R19 1 -0.66099 0.26200 -0.24049 -0.23703 0.20045 D18 A28 R7 R18 D17 1 0.20004 -0.17555 0.15513 -0.15313 -0.15036 RFO step: Lambda0=7.224896195D-09 Lambda=-2.23198771D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082478 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00001 0.00001 2.55876 R2 2.73753 -0.00001 0.00000 -0.00003 -0.00003 2.73749 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 -0.00001 0.00000 -0.00002 -0.00002 2.76008 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05904 R6 2.75962 -0.00003 0.00000 -0.00008 -0.00008 2.75954 R7 2.59704 0.00002 0.00000 0.00007 0.00007 2.59711 R8 2.75832 -0.00001 0.00000 0.00001 0.00001 2.75833 R9 2.58596 0.00005 0.00000 0.00012 0.00012 2.58608 R10 2.55790 0.00001 0.00000 0.00002 0.00002 2.55791 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R14 2.04796 0.00000 0.00000 -0.00001 -0.00001 2.04795 R15 2.04951 0.00000 0.00000 -0.00003 -0.00003 2.04948 R16 3.97303 0.00001 0.00000 -0.00025 -0.00025 3.97278 R17 2.04705 0.00001 0.00000 0.00006 0.00006 2.04711 R18 4.08147 0.00000 0.00000 0.00007 0.00007 4.08153 R19 2.74357 0.00006 0.00000 0.00006 0.00006 2.74363 R20 2.69453 0.00000 0.00000 0.00000 0.00000 2.69454 A1 2.10864 0.00000 0.00000 -0.00003 -0.00003 2.10861 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05359 0.00000 0.00000 0.00002 0.00002 2.05361 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04273 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05202 0.00001 0.00000 0.00004 0.00004 2.05206 A8 2.10227 0.00001 0.00000 -0.00005 -0.00005 2.10222 A9 2.12206 -0.00002 0.00000 0.00002 0.00002 2.12208 A10 2.06092 0.00000 0.00000 -0.00006 -0.00006 2.06087 A11 2.11228 0.00000 0.00000 0.00020 0.00020 2.11249 A12 2.10331 0.00000 0.00000 -0.00021 -0.00021 2.10310 A13 2.12373 0.00000 0.00000 0.00004 0.00004 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04142 A15 2.11798 0.00000 0.00000 -0.00003 -0.00003 2.11794 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05757 0.00000 0.00000 0.00001 0.00001 2.05758 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11788 0.00000 0.00000 -0.00008 -0.00008 2.11780 A20 2.14320 0.00000 0.00000 -0.00009 -0.00009 2.14312 A21 1.96290 0.00001 0.00000 0.00014 0.00014 1.96303 A22 2.16410 0.00000 0.00000 0.00009 0.00009 2.16419 A23 1.70404 0.00002 0.00000 0.00035 0.00035 1.70439 A24 2.13313 -0.00001 0.00000 -0.00026 -0.00026 2.13287 A25 1.97839 0.00001 0.00000 0.00026 0.00026 1.97865 A26 1.74834 -0.00001 0.00000 -0.00111 -0.00111 1.74723 A27 2.11805 0.00002 0.00000 0.00047 0.00047 2.11852 A28 1.98622 0.00002 0.00000 0.00124 0.00124 1.98746 A29 2.27713 0.00000 0.00000 -0.00007 -0.00007 2.27706 D1 0.01491 0.00000 0.00000 -0.00027 -0.00027 0.01464 D2 -3.12803 0.00000 0.00000 -0.00052 -0.00052 -3.12855 D3 -3.13224 0.00000 0.00000 -0.00006 -0.00006 -3.13229 D4 0.00801 0.00000 0.00000 -0.00031 -0.00031 0.00770 D5 -0.00140 0.00000 0.00000 -0.00030 -0.00030 -0.00170 D6 3.13276 0.00000 0.00000 -0.00022 -0.00022 3.13254 D7 -3.13765 0.00000 0.00000 -0.00050 -0.00050 -3.13815 D8 -0.00349 0.00000 0.00000 -0.00042 -0.00042 -0.00391 D9 -0.00352 0.00000 0.00000 0.00088 0.00088 -0.00263 D10 -3.02172 0.00000 0.00000 0.00082 0.00082 -3.02090 D11 3.13937 0.00001 0.00000 0.00113 0.00113 3.14049 D12 0.12117 0.00001 0.00000 0.00106 0.00106 0.12223 D13 -0.02001 0.00000 0.00000 -0.00094 -0.00094 -0.02095 D14 -3.03836 0.00000 0.00000 -0.00034 -0.00034 -3.03869 D15 2.99670 0.00000 0.00000 -0.00088 -0.00088 2.99582 D16 -0.02164 0.00001 0.00000 -0.00028 -0.00028 -0.02192 D17 -0.04753 0.00001 0.00000 0.00054 0.00054 -0.04699 D18 -2.79875 0.00001 0.00000 0.00060 0.00060 -2.79814 D19 -3.06070 0.00000 0.00000 0.00047 0.00047 -3.06023 D20 0.47127 0.00001 0.00000 0.00054 0.00054 0.47181 D21 0.03404 0.00000 0.00000 0.00042 0.00042 0.03446 D22 -3.11828 0.00000 0.00000 0.00037 0.00037 -3.11791 D23 3.05304 -0.00001 0.00000 -0.00015 -0.00015 3.05289 D24 -0.09928 0.00000 0.00000 -0.00019 -0.00019 -0.09947 D25 -0.37569 -0.00001 0.00000 -0.00099 -0.00099 -0.37668 D26 1.03621 -0.00001 0.00000 -0.00057 -0.00057 1.03564 D27 2.90656 -0.00001 0.00000 -0.00177 -0.00177 2.90479 D28 2.89213 -0.00001 0.00000 -0.00038 -0.00038 2.89175 D29 -1.97915 0.00000 0.00000 0.00004 0.00004 -1.97911 D30 -0.10880 0.00000 0.00000 -0.00117 -0.00117 -0.10997 D31 -0.02354 0.00000 0.00000 0.00021 0.00021 -0.02333 D32 3.12578 0.00000 0.00000 0.00013 0.00013 3.12591 D33 3.12925 0.00000 0.00000 0.00026 0.00026 3.12951 D34 -0.00461 0.00000 0.00000 0.00018 0.00018 -0.00444 D35 -0.69865 0.00000 0.00000 0.00181 0.00181 -0.69684 D36 -2.87666 0.00002 0.00000 0.00230 0.00230 -2.87435 D37 1.78265 0.00000 0.00000 -0.00153 -0.00153 1.78112 D38 2.34538 0.00000 0.00000 -0.00105 -0.00105 2.34434 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003009 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-1.079866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196279 0.416124 -0.013736 2 6 0 1.267273 0.134152 0.765286 3 6 0 2.232844 1.163710 1.140717 4 6 0 2.005941 2.517316 0.642016 5 6 0 0.849017 2.747865 -0.217596 6 6 0 -0.020632 1.755792 -0.520429 7 1 0 3.581752 -0.193245 2.114409 8 1 0 -0.528250 -0.351475 -0.286119 9 1 0 1.445568 -0.872858 1.141276 10 6 0 3.384058 0.827347 1.811799 11 6 0 2.925928 3.509030 0.849149 12 1 0 0.709683 3.760143 -0.598108 13 1 0 -0.891751 1.927263 -1.148994 14 1 0 3.673779 3.488124 1.634326 15 8 0 4.547838 2.594763 -0.127179 16 8 0 4.531359 0.098244 -0.898718 17 16 0 4.802231 1.171084 0.000614 18 1 0 3.966265 1.546781 2.375641 19 1 0 2.889333 4.451090 0.315588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460286 0.000000 5 C 2.429946 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146848 3.463851 4.642867 8 H 1.090112 2.136630 3.457643 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772700 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476349 2.182387 1.090372 13 H 2.180863 3.397219 3.948276 3.457239 2.138028 14 H 4.924053 4.218487 2.779000 2.169984 3.457872 15 O 4.867792 4.196810 3.002444 2.656859 3.703092 16 O 4.435894 3.663941 3.252335 3.821454 4.587381 17 S 4.667436 3.762430 2.810985 3.169066 4.261661 18 H 4.604379 3.445769 2.162529 2.791105 4.229033 19 H 4.862298 4.633494 3.452345 2.150911 2.710748 6 7 8 9 10 6 C 0.000000 7 H 4.870143 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443797 2.491035 0.000000 10 C 4.230037 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967092 5.303177 4.634409 2.885827 12 H 2.134670 5.588900 4.305256 5.003168 4.643407 13 H 1.087816 5.929467 2.463602 4.306864 5.315887 14 H 4.614392 3.713681 6.007302 4.922011 2.682382 15 O 4.661484 3.705540 5.871308 4.822598 2.870154 16 O 4.859135 3.172641 5.116364 3.824490 3.032292 17 S 4.886039 2.796264 5.551075 4.092187 2.325889 18 H 4.932166 1.801050 5.557789 3.705702 1.083729 19 H 4.053573 5.028424 5.925079 5.577692 3.951571 11 12 13 14 15 11 C 0.000000 12 H 2.658826 0.000000 13 H 4.590124 2.495500 0.000000 14 H 1.084537 3.720702 5.570209 0.000000 15 O 2.102306 4.038727 5.574836 2.159855 0.000000 16 O 4.155227 5.301423 5.728706 4.317759 2.613073 17 S 3.115528 4.879615 5.857887 3.051409 1.451864 18 H 2.694977 4.934317 6.013996 2.098550 2.774996 19 H 1.083284 2.462341 4.776118 1.811554 2.528365 16 17 18 19 16 O 0.000000 17 S 1.425888 0.000000 18 H 3.624778 2.545730 0.000000 19 H 4.808125 3.810096 3.720029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170414 -0.231193 2 6 0 -1.428441 -1.401693 0.541619 3 6 0 -0.489813 -0.335307 0.880830 4 6 0 -0.762429 0.998513 0.352586 5 6 0 -1.935195 1.173916 -0.498537 6 6 0 -2.778256 0.149579 -0.767211 7 1 0 0.909626 -1.627865 1.870688 8 1 0 -3.220309 -1.965426 -0.476519 9 1 0 -1.216088 -2.393583 0.939473 10 6 0 0.678296 -0.621194 1.546092 11 6 0 0.129891 2.021652 0.525006 12 1 0 -2.108814 2.172109 -0.901500 13 1 0 -3.661033 0.279982 -1.389340 14 1 0 0.886724 2.041874 1.301546 15 8 0 1.767321 1.132156 -0.448294 16 8 0 1.816548 -1.381763 -1.159589 17 16 0 2.065369 -0.279882 -0.289473 18 1 0 1.245078 0.128570 2.085613 19 1 0 0.059346 2.948991 -0.030486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574879 0.8107859 0.6889651 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0670469224 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:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000062 0.000030 0.000141 Ang= -0.02 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) = -0.540823294722E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003766 0.000005178 -0.000000590 2 6 0.000003761 0.000000566 0.000002471 3 6 -0.000003508 0.000006359 0.000004780 4 6 -0.000021711 -0.000018259 -0.000010842 5 6 0.000006690 0.000003178 0.000009282 6 6 -0.000001949 -0.000007707 -0.000000246 7 1 0.000000187 0.000006858 0.000000463 8 1 0.000000486 -0.000000237 -0.000000355 9 1 0.000001963 -0.000000598 -0.000003973 10 6 0.000016370 0.000009934 -0.000022825 11 6 0.000071044 -0.000025052 -0.000048186 12 1 -0.000000069 -0.000000459 -0.000000737 13 1 0.000000219 0.000000285 0.000000366 14 1 -0.000007056 -0.000003337 0.000008973 15 8 -0.000019074 0.000041343 0.000003574 16 8 -0.000001141 0.000003794 0.000006720 17 16 -0.000024084 -0.000032014 0.000035768 18 1 0.000001313 -0.000005602 -0.000006514 19 1 -0.000019673 0.000015771 0.000021870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071044 RMS 0.000017055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000086307 RMS 0.000022265 Search for a saddle point. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06590 0.00472 0.00742 0.00868 0.01097 Eigenvalues --- 0.01623 0.01697 0.01957 0.02279 0.02285 Eigenvalues --- 0.02525 0.02714 0.02774 0.03042 0.03186 Eigenvalues --- 0.03616 0.06240 0.07884 0.07904 0.08545 Eigenvalues --- 0.09557 0.10292 0.10803 0.10943 0.11157 Eigenvalues --- 0.11261 0.13791 0.14838 0.15013 0.16493 Eigenvalues --- 0.19317 0.22387 0.24659 0.26264 0.26368 Eigenvalues --- 0.26802 0.27155 0.27491 0.28006 0.28066 Eigenvalues --- 0.29644 0.40575 0.41551 0.43198 0.46018 Eigenvalues --- 0.49368 0.58571 0.63810 0.66541 0.70542 Eigenvalues --- 0.83450 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.64819 0.29555 -0.27825 -0.25377 0.23920 R19 R18 R7 A29 D17 1 0.19263 -0.15457 0.15363 -0.14815 -0.13738 RFO step: Lambda0=1.576109424D-07 Lambda=-1.93900149D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054307 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.59711 0.00000 0.00000 -0.00009 -0.00009 2.59702 R8 2.75833 -0.00001 0.00000 0.00002 0.00002 2.75835 R9 2.58608 0.00000 0.00000 -0.00009 -0.00009 2.58599 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R14 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97278 -0.00005 0.00000 0.00120 0.00120 3.97398 R17 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R18 4.08153 -0.00001 0.00000 0.00002 0.00002 4.08156 R19 2.74363 0.00003 0.00000 -0.00007 -0.00007 2.74355 R20 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00002 0.00000 0.00002 0.00002 2.10224 A9 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A12 2.10310 0.00004 0.00000 0.00008 0.00008 2.10317 A13 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A20 2.14312 0.00000 0.00000 0.00007 0.00007 2.14318 A21 1.96303 0.00000 0.00000 -0.00002 -0.00002 1.96301 A22 2.16419 0.00000 0.00000 -0.00002 -0.00002 2.16416 A23 1.70439 -0.00009 0.00000 -0.00014 -0.00014 1.70426 A24 2.13287 0.00001 0.00000 0.00006 0.00006 2.13293 A25 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97859 A26 1.74723 0.00008 0.00000 0.00088 0.00088 1.74811 A27 2.11852 -0.00008 0.00000 -0.00031 -0.00031 2.11821 A28 1.98746 -0.00006 0.00000 -0.00053 -0.00053 1.98693 A29 2.27706 0.00000 0.00000 0.00010 0.00010 2.27716 D1 0.01464 0.00000 0.00000 0.00009 0.00009 0.01474 D2 -3.12855 0.00001 0.00000 0.00017 0.00017 -3.12838 D3 -3.13229 0.00000 0.00000 0.00003 0.00003 -3.13226 D4 0.00770 0.00000 0.00000 0.00011 0.00011 0.00781 D5 -0.00170 0.00000 0.00000 0.00017 0.00017 -0.00153 D6 3.13254 0.00000 0.00000 0.00014 0.00014 3.13268 D7 -3.13815 0.00000 0.00000 0.00023 0.00023 -3.13793 D8 -0.00391 0.00000 0.00000 0.00020 0.00020 -0.00371 D9 -0.00263 0.00000 0.00000 -0.00046 -0.00046 -0.00309 D10 -3.02090 0.00002 0.00000 -0.00058 -0.00058 -3.02147 D11 3.14049 0.00000 0.00000 -0.00053 -0.00053 3.13996 D12 0.12223 0.00001 0.00000 -0.00065 -0.00065 0.12158 D13 -0.02095 -0.00001 0.00000 0.00056 0.00056 -0.02039 D14 -3.03869 0.00000 0.00000 0.00029 0.00029 -3.03840 D15 2.99582 -0.00002 0.00000 0.00068 0.00068 2.99650 D16 -0.02192 -0.00002 0.00000 0.00041 0.00041 -0.02151 D17 -0.04699 -0.00001 0.00000 -0.00015 -0.00015 -0.04714 D18 -2.79814 -0.00001 0.00000 -0.00047 -0.00047 -2.79861 D19 -3.06023 0.00001 0.00000 -0.00027 -0.00027 -3.06050 D20 0.47181 0.00000 0.00000 -0.00059 -0.00059 0.47122 D21 0.03446 0.00001 0.00000 -0.00032 -0.00032 0.03414 D22 -3.11791 0.00001 0.00000 -0.00027 -0.00027 -3.11818 D23 3.05289 0.00000 0.00000 -0.00007 -0.00007 3.05283 D24 -0.09947 0.00000 0.00000 -0.00001 -0.00001 -0.09948 D25 -0.37668 -0.00002 0.00000 0.00073 0.00073 -0.37595 D26 1.03564 -0.00005 0.00000 0.00001 0.00001 1.03565 D27 2.90479 -0.00001 0.00000 0.00101 0.00101 2.90580 D28 2.89175 -0.00001 0.00000 0.00046 0.00046 2.89221 D29 -1.97911 -0.00005 0.00000 -0.00026 -0.00026 -1.97937 D30 -0.10997 0.00000 0.00000 0.00074 0.00074 -0.10922 D31 -0.02333 0.00000 0.00000 -0.00005 -0.00005 -0.02338 D32 3.12591 0.00000 0.00000 -0.00001 -0.00001 3.12590 D33 3.12951 0.00000 0.00000 -0.00011 -0.00011 3.12940 D34 -0.00444 0.00000 0.00000 -0.00007 -0.00007 -0.00451 D35 -0.69684 0.00000 0.00000 -0.00063 -0.00063 -0.69747 D36 -2.87435 -0.00001 0.00000 -0.00090 -0.00090 -2.87525 D37 1.78112 0.00000 0.00000 0.00064 0.00064 1.78176 D38 2.34434 -0.00001 0.00000 0.00037 0.00037 2.34470 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001769 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-1.814444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1023 -DE/DX = -0.0001 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8144 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4481 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5863 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0366 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4986 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8909 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3409 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7916 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4734 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9987 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6546 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 122.2044 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3685 -DE/DX = 0.0 ! ! A26 A(15,11,19) 100.1086 -DE/DX = 0.0001 ! ! A27 A(11,15,17) 121.3824 -DE/DX = -0.0001 ! ! A28 A(14,15,17) 113.8731 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.4658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8389 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2527 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4411 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0976 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4814 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.803 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.224 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1509 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0847 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.937 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.0032 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.2004 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1043 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.648 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2558 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.6926 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3218 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3382 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0326 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9744 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6431 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.918 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6995 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5821 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.338 -DE/DX = -0.0001 ! ! D27 D(3,4,11,19) 166.4321 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6851 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.3948 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.3007 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3369 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1014 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3075 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2542 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.926 -DE/DX = 0.0 ! ! D36 D(19,11,15,17) -164.6883 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 102.0508 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) 134.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196279 0.416124 -0.013736 2 6 0 1.267273 0.134152 0.765286 3 6 0 2.232844 1.163710 1.140717 4 6 0 2.005941 2.517316 0.642016 5 6 0 0.849017 2.747865 -0.217596 6 6 0 -0.020632 1.755792 -0.520429 7 1 0 3.581752 -0.193245 2.114409 8 1 0 -0.528250 -0.351475 -0.286119 9 1 0 1.445568 -0.872858 1.141276 10 6 0 3.384058 0.827347 1.811799 11 6 0 2.925928 3.509030 0.849149 12 1 0 0.709683 3.760143 -0.598108 13 1 0 -0.891751 1.927263 -1.148994 14 1 0 3.673779 3.488124 1.634326 15 8 0 4.547838 2.594763 -0.127179 16 8 0 4.531359 0.098244 -0.898718 17 16 0 4.802231 1.171084 0.000614 18 1 0 3.966265 1.546781 2.375641 19 1 0 2.889333 4.451090 0.315588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460286 0.000000 5 C 2.429946 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146848 3.463851 4.642867 8 H 1.090112 2.136630 3.457643 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772700 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476349 2.182387 1.090372 13 H 2.180863 3.397219 3.948276 3.457239 2.138028 14 H 4.924053 4.218487 2.779000 2.169984 3.457872 15 O 4.867792 4.196810 3.002444 2.656859 3.703092 16 O 4.435894 3.663941 3.252335 3.821454 4.587381 17 S 4.667436 3.762430 2.810985 3.169066 4.261661 18 H 4.604379 3.445769 2.162529 2.791105 4.229033 19 H 4.862298 4.633494 3.452345 2.150911 2.710748 6 7 8 9 10 6 C 0.000000 7 H 4.870143 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443797 2.491035 0.000000 10 C 4.230037 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967092 5.303177 4.634409 2.885827 12 H 2.134670 5.588900 4.305256 5.003168 4.643407 13 H 1.087816 5.929467 2.463602 4.306864 5.315887 14 H 4.614392 3.713681 6.007302 4.922011 2.682382 15 O 4.661484 3.705540 5.871308 4.822598 2.870154 16 O 4.859135 3.172641 5.116364 3.824490 3.032292 17 S 4.886039 2.796264 5.551075 4.092187 2.325889 18 H 4.932166 1.801050 5.557789 3.705702 1.083729 19 H 4.053573 5.028424 5.925079 5.577692 3.951571 11 12 13 14 15 11 C 0.000000 12 H 2.658826 0.000000 13 H 4.590124 2.495500 0.000000 14 H 1.084537 3.720702 5.570209 0.000000 15 O 2.102306 4.038727 5.574836 2.159855 0.000000 16 O 4.155227 5.301423 5.728706 4.317759 2.613073 17 S 3.115528 4.879615 5.857887 3.051409 1.451864 18 H 2.694977 4.934317 6.013996 2.098550 2.774996 19 H 1.083284 2.462341 4.776118 1.811554 2.528365 16 17 18 19 16 O 0.000000 17 S 1.425888 0.000000 18 H 3.624778 2.545730 0.000000 19 H 4.808125 3.810096 3.720029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170414 -0.231193 2 6 0 -1.428441 -1.401693 0.541619 3 6 0 -0.489813 -0.335307 0.880830 4 6 0 -0.762429 0.998513 0.352586 5 6 0 -1.935195 1.173916 -0.498537 6 6 0 -2.778256 0.149579 -0.767211 7 1 0 0.909626 -1.627865 1.870688 8 1 0 -3.220309 -1.965426 -0.476519 9 1 0 -1.216088 -2.393583 0.939473 10 6 0 0.678296 -0.621194 1.546092 11 6 0 0.129891 2.021652 0.525006 12 1 0 -2.108814 2.172109 -0.901500 13 1 0 -3.661033 0.279982 -1.389340 14 1 0 0.886724 2.041874 1.301546 15 8 0 1.767321 1.132156 -0.448294 16 8 0 1.816548 -1.381763 -1.159589 17 16 0 2.065369 -0.279882 -0.289473 18 1 0 1.245078 0.128570 2.085613 19 1 0 0.059346 2.948991 -0.030486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574879 0.8107859 0.6889651 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 1 1 C 1S 0.01745 0.28017 -0.16942 0.37495 -0.15783 2 1PX 0.00948 0.07616 -0.03875 0.01540 -0.08765 3 1PY 0.00541 0.07245 -0.03901 0.06646 0.07893 4 1PZ 0.00376 0.03008 -0.01486 -0.00703 -0.07872 5 2 C 1S 0.03678 0.30296 -0.16236 0.15008 -0.36703 6 1PX 0.01454 -0.00719 0.01902 -0.15419 -0.04010 7 1PY 0.01570 0.10459 -0.04558 -0.00646 -0.01963 8 1PZ 0.00064 -0.03302 0.02466 -0.09604 -0.01964 9 3 C 1S 0.09723 0.38043 -0.12679 -0.27190 -0.31010 10 1PX 0.03425 -0.03685 0.04717 -0.15041 -0.04021 11 1PY 0.00677 0.03573 0.01150 -0.08262 0.18560 12 1PZ -0.00918 -0.04394 0.02571 -0.06007 -0.06058 13 4 C 1S 0.06819 0.38381 -0.10971 -0.27904 0.29192 14 1PX 0.02353 -0.01062 0.04874 -0.16611 -0.03747 15 1PY -0.01772 -0.05940 0.03624 -0.04587 0.19157 16 1PZ 0.00481 -0.00589 0.01390 -0.08307 -0.08861 17 5 C 1S 0.02355 0.30724 -0.15152 0.14472 0.38243 18 1PX 0.01037 0.03224 0.00482 -0.13186 0.03099 19 1PY -0.00767 -0.09033 0.05330 -0.10971 0.01345 20 1PZ 0.00674 0.04648 -0.01385 -0.05442 0.01744 21 6 C 1S 0.01505 0.27692 -0.16408 0.36619 0.17687 22 1PX 0.00851 0.09258 -0.04630 0.03895 0.04934 23 1PY -0.00031 -0.00297 0.00637 -0.04775 0.13494 24 1PZ 0.00494 0.06171 -0.03273 0.03949 -0.00470 25 7 H 1S 0.03501 0.05692 -0.01690 -0.10546 -0.14022 26 8 H 1S 0.00366 0.08044 -0.05202 0.14335 -0.06405 27 9 H 1S 0.01326 0.09188 -0.05034 0.03758 -0.16768 28 10 C 1S 0.09884 0.18258 -0.02663 -0.30853 -0.30698 29 1PX 0.00116 -0.08342 0.03500 0.07193 0.09608 30 1PY 0.01572 0.03648 0.01516 -0.05437 0.02746 31 1PZ -0.04585 -0.04851 0.01270 0.04136 0.04128 32 11 C 1S 0.04407 0.20569 -0.00359 -0.33862 0.31388 33 1PX 0.00053 -0.05322 0.03965 0.04416 -0.08904 34 1PY -0.02949 -0.08541 0.00443 0.08565 -0.03162 35 1PZ -0.00119 -0.00999 0.00107 -0.01452 -0.04011 36 12 H 1S 0.00664 0.09597 -0.04542 0.03474 0.17746 37 13 H 1S 0.00299 0.07872 -0.04977 0.13845 0.07092 38 14 H 1S 0.02619 0.08191 0.01765 -0.15048 0.09579 39 15 O 1S 0.39511 0.16928 0.59367 0.15451 0.03073 40 1PX 0.02481 -0.01494 0.04284 0.05881 -0.02202 41 1PY -0.23576 -0.03174 -0.17858 -0.06515 0.01470 42 1PZ 0.00733 0.03343 0.04018 -0.03091 0.00264 43 16 O 1S 0.47510 -0.28196 -0.47887 -0.02386 0.05897 44 1PX 0.02963 -0.02668 -0.03272 0.00837 0.00905 45 1PY 0.22472 -0.07525 -0.09046 0.00981 0.01409 46 1PZ 0.14921 -0.05988 -0.10121 -0.01354 -0.00149 47 17 S 1S 0.62510 -0.05901 0.05843 0.03924 -0.00588 48 1PX -0.12202 -0.02335 -0.01391 0.03446 0.01737 49 1PY 0.01090 0.16723 0.42110 0.08149 -0.00050 50 1PZ -0.18345 0.09990 0.09859 -0.05415 -0.04742 51 1D 0 -0.02553 -0.00856 -0.03377 -0.01126 -0.00118 52 1D+1 0.01123 -0.00768 -0.00705 0.00484 0.00460 53 1D-1 0.04969 -0.02976 -0.05364 -0.00610 0.00755 54 1D+2 -0.08185 0.00792 -0.02466 -0.01971 -0.00525 55 1D-2 -0.00385 -0.01391 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.04545 0.07303 0.00804 -0.13940 -0.09550 57 19 H 1S 0.01079 0.06886 -0.00172 -0.11767 0.14623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 1 1 C 1S 0.30196 0.27561 0.10352 -0.14671 0.19186 2 1PX 0.08453 -0.16798 -0.14107 0.00150 -0.04894 3 1PY -0.14293 0.05070 0.14542 0.10897 -0.12682 4 1PZ 0.09583 -0.12556 -0.13068 -0.02709 0.00520 5 2 C 1S 0.28023 -0.19863 -0.29887 0.04883 -0.12708 6 1PX -0.16270 -0.12113 -0.01988 0.15539 -0.18490 7 1PY -0.05307 -0.07504 0.18799 0.06591 -0.06195 8 1PZ -0.08804 -0.06443 -0.06082 0.09161 -0.09877 9 3 C 1S -0.13623 -0.18332 0.20351 0.16186 -0.13088 10 1PX -0.14823 0.22233 -0.01390 -0.04679 0.09442 11 1PY 0.01981 -0.00045 0.30603 -0.09983 0.13128 12 1PZ -0.08511 0.12751 -0.08085 0.02863 0.05398 13 4 C 1S 0.10874 -0.19997 0.21739 -0.14596 0.16047 14 1PX 0.13709 0.17437 0.10152 0.08213 -0.11975 15 1PY 0.14115 0.14439 -0.25717 -0.06351 0.03450 16 1PZ 0.04174 0.06555 0.14593 0.06738 -0.08924 17 5 C 1S -0.30086 -0.17136 -0.28632 -0.07355 0.10649 18 1PX 0.13930 -0.14444 0.05280 -0.15100 0.18575 19 1PY 0.06890 -0.04310 -0.17300 -0.07637 0.08884 20 1PZ 0.07017 -0.08822 0.08596 -0.08113 0.10140 21 6 C 1S -0.26355 0.30227 0.10907 0.16771 -0.18836 22 1PX -0.03389 -0.11960 -0.06553 -0.05355 0.07103 23 1PY -0.20569 -0.15389 -0.22697 0.06311 -0.09173 24 1PZ 0.03407 -0.03769 0.02129 -0.05286 0.07419 25 7 H 1S -0.14837 0.15598 -0.17929 -0.06045 0.15028 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 27 9 H 1S 0.11609 -0.07447 -0.25270 0.02445 -0.06671 28 10 C 1S -0.33194 0.31802 -0.16508 -0.09029 0.23978 29 1PX 0.02962 0.09545 -0.07800 -0.16671 0.10619 30 1PY 0.00324 0.02332 0.14306 -0.01665 0.00494 31 1PZ 0.01045 0.05886 -0.08021 -0.02333 0.13807 32 11 C 1S 0.36733 0.27440 -0.15000 0.12055 -0.20916 33 1PX -0.01719 0.09136 -0.02583 0.14442 -0.10423 34 1PY -0.00267 0.05760 -0.17512 0.07418 -0.11820 35 1PZ -0.00294 0.05002 0.04929 0.02344 -0.07167 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05753 37 13 H 1S -0.12721 0.19356 0.05817 0.12446 -0.15394 38 14 H 1S 0.15470 0.19280 -0.06940 0.12465 -0.16437 39 15 O 1S 0.05739 -0.05194 -0.03173 0.41808 0.29714 40 1PX -0.03529 -0.04914 0.00436 -0.07436 -0.01828 41 1PY 0.03724 0.03400 -0.03260 0.25318 0.15713 42 1PZ 0.00900 0.05789 -0.01114 -0.02172 -0.04147 43 16 O 1S 0.06572 -0.01842 -0.00147 0.40033 0.31360 44 1PX 0.00669 -0.00849 -0.00028 -0.03165 -0.03590 45 1PY 0.00565 -0.00716 0.00765 -0.14180 -0.15203 46 1PZ -0.01139 0.02217 -0.01042 -0.13657 -0.11196 47 17 S 1S -0.04027 0.03294 -0.00677 -0.41638 -0.31009 48 1PX 0.01672 -0.03056 -0.00519 -0.01564 -0.02094 49 1PY 0.00275 -0.03440 0.01496 -0.00275 -0.00060 50 1PZ -0.05380 0.07897 -0.02592 -0.08779 -0.00338 51 1D 0 -0.00178 0.00711 -0.00204 -0.00189 0.00133 52 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 53 1D-1 0.00822 0.00404 0.00034 0.01274 -0.00116 54 1D+2 -0.00408 0.01052 0.00028 -0.00764 -0.00642 55 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00125 56 18 H 1S -0.13514 0.20959 -0.07435 -0.10494 0.18004 57 19 H 1S 0.16780 0.13578 -0.17390 0.08551 -0.13450 11 12 13 14 15 O O O O O Eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 1 1 C 1S -0.03722 -0.02566 0.18474 0.01444 -0.02112 2 1PX 0.25920 0.12179 -0.10281 -0.04063 -0.13826 3 1PY 0.22770 -0.24825 -0.12720 -0.01210 -0.11627 4 1PZ 0.11132 0.14857 -0.04247 0.07596 -0.02678 5 2 C 1S -0.00627 0.07846 -0.18113 -0.00675 -0.00801 6 1PX -0.11165 -0.19930 -0.05123 -0.07860 0.04863 7 1PY 0.22492 -0.20037 0.18739 0.05312 -0.05423 8 1PZ -0.12776 -0.07258 -0.10232 0.08090 0.08933 9 3 C 1S -0.10235 -0.02699 0.20187 0.05873 0.02348 10 1PX -0.15134 0.08172 0.16014 -0.10862 -0.12597 11 1PY 0.05271 0.27298 -0.03036 0.07550 0.08724 12 1PZ -0.09879 -0.01184 0.05970 0.20844 -0.02663 13 4 C 1S -0.09190 -0.02703 -0.21224 -0.01094 0.06888 14 1PX -0.11656 0.17178 -0.10933 -0.11291 -0.09381 15 1PY -0.15448 -0.16604 -0.14010 0.01975 -0.13593 16 1PZ -0.02321 0.17021 -0.05946 0.21453 0.02857 17 5 C 1S -0.00554 0.08364 0.17285 0.01101 0.01845 18 1PX -0.00729 -0.23839 -0.00764 -0.08587 0.03997 19 1PY -0.27420 0.02786 0.20119 0.05566 0.01559 20 1PZ 0.07683 -0.16300 -0.07587 0.05895 0.05479 21 6 C 1S -0.03863 -0.03061 -0.19098 -0.01714 -0.01861 22 1PX 0.30358 0.01623 0.14036 -0.03994 -0.10128 23 1PY 0.00749 0.30611 -0.03167 0.03896 0.03077 24 1PZ 0.20138 -0.07348 0.09181 0.05573 -0.04727 25 7 H 1S 0.07798 -0.21218 -0.17337 -0.02490 0.06887 26 8 H 1S -0.25522 0.03179 0.21011 0.02045 0.12014 27 9 H 1S -0.17611 0.10697 -0.24337 -0.02867 0.06264 28 10 C 1S 0.06818 -0.05977 -0.02751 0.04059 -0.01652 29 1PX 0.25317 0.06648 -0.26007 -0.09838 0.07587 30 1PY 0.02623 0.32437 0.11963 0.11906 -0.06323 31 1PZ 0.14561 -0.01998 -0.21408 0.22720 0.09517 32 11 C 1S 0.06472 -0.05329 0.01698 0.04903 -0.03262 33 1PX 0.22169 0.17246 0.20535 -0.07214 0.13478 34 1PY 0.15026 -0.20803 0.29047 0.13102 -0.00044 35 1PZ 0.09525 0.21599 -0.01002 0.19804 0.06724 36 12 H 1S -0.18349 0.11597 0.24064 0.03712 -0.00025 37 13 H 1S -0.25334 0.02631 -0.21259 -0.00561 0.07166 38 14 H 1S 0.19349 0.16453 0.10390 0.08839 0.09175 39 15 O 1S 0.01549 -0.02772 0.00338 -0.09499 0.27023 40 1PX -0.02268 -0.07661 -0.04032 0.45807 0.05691 41 1PY 0.06266 -0.00549 0.04562 -0.12531 0.48177 42 1PZ 0.09603 0.13700 0.01605 -0.15931 -0.00967 43 16 O 1S 0.00673 0.05625 -0.05075 0.08546 -0.25818 44 1PX 0.00313 -0.04405 -0.01656 0.29448 0.30354 45 1PY -0.02289 -0.05170 0.05087 0.00575 0.20691 46 1PZ 0.04027 0.00121 0.03806 -0.26850 0.35888 47 17 S 1S 0.03078 -0.00738 0.01934 -0.00649 0.07338 48 1PX 0.00188 -0.06354 -0.04090 0.39710 0.22148 49 1PY -0.03510 0.00451 -0.02778 0.18234 -0.30997 50 1PZ 0.08731 0.08974 -0.00880 -0.21476 -0.00541 51 1D 0 0.00269 -0.00280 0.00173 0.01156 0.01566 52 1D+1 -0.00336 -0.00290 0.00069 -0.01493 -0.01172 53 1D-1 0.01246 0.01549 0.00858 -0.01635 0.06064 54 1D+2 0.00077 0.00394 0.00912 -0.03264 -0.01033 55 1D-2 0.00189 -0.00698 0.00374 0.00080 0.02738 56 18 H 1S 0.18848 0.14153 -0.11896 0.11837 0.02540 57 19 H 1S 0.07237 -0.22060 0.18054 0.03606 -0.04288 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 1 1 C 1S -0.02185 0.03189 0.05406 -0.04942 0.00715 2 1PX -0.17879 0.23996 0.09806 0.12993 -0.09931 3 1PY -0.04136 0.11240 0.13239 0.02546 0.33997 4 1PZ -0.10203 0.12751 0.00207 0.02961 -0.01316 5 2 C 1S 0.02372 0.05972 -0.02723 0.05489 0.06996 6 1PX 0.18493 -0.11658 -0.03906 -0.06136 0.08346 7 1PY 0.06872 0.40577 0.02056 -0.12814 -0.03320 8 1PZ 0.10015 -0.17752 -0.07199 -0.05215 0.21985 9 3 C 1S 0.03924 0.04623 -0.03072 0.01776 -0.04977 10 1PX -0.21359 -0.15746 0.19026 0.15542 -0.01939 11 1PY -0.03507 -0.03180 -0.13943 0.07392 -0.14784 12 1PZ -0.14797 -0.08094 0.08453 0.01869 0.20636 13 4 C 1S 0.02348 -0.04400 -0.02537 -0.01001 -0.05469 14 1PX -0.17799 0.17290 0.15887 -0.01737 -0.13874 15 1PY -0.12341 0.06524 0.24177 -0.02042 0.22698 16 1PZ -0.05123 0.06961 0.03781 -0.13010 0.01351 17 5 C 1S 0.01952 -0.06583 0.01690 -0.06874 0.04240 18 1PX 0.14715 -0.06060 -0.08313 0.07900 0.08197 19 1PY 0.17212 0.40626 -0.01131 -0.10207 0.18462 20 1PZ 0.06752 -0.17334 -0.05850 0.00135 0.14731 21 6 C 1S -0.03620 -0.03055 0.01373 0.05909 0.02613 22 1PX -0.20448 -0.23925 0.18044 -0.03929 -0.03067 23 1PY -0.11150 -0.06658 -0.04205 0.00148 -0.28750 24 1PZ -0.09220 -0.14975 0.11799 -0.08921 0.20257 25 7 H 1S 0.00481 0.02786 0.00625 -0.28414 -0.27256 26 8 H 1S 0.11432 -0.17795 -0.09171 -0.11130 -0.13536 27 9 H 1S 0.02146 -0.29550 -0.05253 0.08179 0.12638 28 10 C 1S -0.06372 0.02050 -0.01739 0.02968 -0.02584 29 1PX 0.20488 0.13083 -0.18697 -0.00459 -0.06022 30 1PY 0.00223 0.02117 -0.13488 0.43015 0.39009 31 1PZ 0.02491 0.09371 -0.20408 -0.08192 0.05969 32 11 C 1S -0.02743 -0.02142 0.01521 -0.03222 -0.04345 33 1PX 0.13827 -0.10998 -0.10610 -0.15879 0.01831 34 1PY 0.10641 -0.08586 -0.26463 0.25731 -0.12915 35 1PZ 0.09408 -0.08822 0.07967 -0.37974 0.16307 36 12 H 1S 0.09206 0.29310 0.02077 -0.10810 0.09910 37 13 H 1S 0.13007 0.17895 -0.15500 0.09477 -0.07935 38 14 H 1S 0.12431 -0.11253 -0.01177 -0.27503 0.09275 39 15 O 1S -0.08578 0.05091 0.05645 0.05394 0.03590 40 1PX 0.12496 -0.02916 0.23394 0.11612 -0.12709 41 1PY -0.12773 0.06872 0.09102 0.10271 0.05878 42 1PZ 0.40042 -0.05078 0.28465 0.05824 0.02352 43 16 O 1S 0.20921 -0.04077 0.06771 0.02802 -0.06073 44 1PX -0.03635 0.03017 0.24937 0.14171 -0.10626 45 1PY -0.37231 0.03582 -0.27005 -0.14124 0.12734 46 1PZ 0.02260 0.05641 0.17362 0.10465 0.08096 47 17 S 1S 0.07596 -0.00164 0.08322 0.05304 -0.02537 48 1PX 0.04411 0.00858 0.24912 0.12883 -0.11611 49 1PY 0.07895 -0.05549 -0.06374 -0.05511 -0.05345 50 1PZ 0.34118 -0.00650 0.24237 0.13889 -0.02360 51 1D 0 -0.04886 0.00613 -0.04643 -0.01247 0.00824 52 1D+1 -0.01745 0.00048 -0.03377 -0.02089 0.01476 53 1D-1 0.01024 0.00270 0.02955 0.00891 0.02579 54 1D+2 -0.04063 0.00250 -0.05446 -0.01563 0.00856 55 1D-2 -0.00593 0.00169 0.00111 0.00288 0.00702 56 18 H 1S 0.07311 0.09728 -0.20777 0.17858 0.18935 57 19 H 1S 0.01210 -0.01740 -0.18831 0.29788 -0.17234 21 22 23 24 25 O O O O O Eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 1 1 C 1S -0.00160 -0.03050 -0.00687 0.01487 0.00819 2 1PX -0.11088 0.28671 -0.07772 -0.02777 -0.05017 3 1PY -0.03919 0.07530 0.01450 0.31426 0.07624 4 1PZ 0.32500 0.08937 0.24455 -0.01831 0.02497 5 2 C 1S -0.02775 -0.00487 -0.00719 -0.01801 -0.00693 6 1PX -0.25205 -0.22481 -0.18213 -0.06693 -0.02080 7 1PY 0.09031 -0.15400 0.06904 -0.30215 -0.05370 8 1PZ 0.17324 -0.21063 0.14172 0.10395 0.06665 9 3 C 1S 0.02292 -0.05791 -0.00773 0.00234 0.01045 10 1PX -0.08800 0.26413 0.00411 0.03827 -0.01315 11 1PY 0.08961 0.09177 -0.01445 0.34546 0.09008 12 1PZ 0.21223 0.04243 0.10915 -0.05572 -0.02375 13 4 C 1S 0.02275 0.06337 0.00121 0.01130 0.01116 14 1PX -0.14881 -0.27717 -0.01807 0.11973 0.10690 15 1PY 0.06824 -0.04886 -0.01570 -0.28995 -0.06173 16 1PZ 0.27281 -0.08619 -0.15321 0.15421 0.04633 17 5 C 1S -0.03337 0.00304 0.00502 -0.01065 -0.01873 18 1PX -0.22470 0.26384 0.03532 -0.10723 -0.08854 19 1PY -0.01651 0.07981 -0.01449 0.25282 0.05087 20 1PZ 0.25856 0.18739 0.11845 -0.09267 -0.05121 21 6 C 1S 0.00547 0.02911 0.00097 0.01795 0.00650 22 1PX -0.19345 -0.25693 -0.16001 0.03891 0.02854 23 1PY 0.20752 -0.09993 0.06976 -0.25513 -0.03224 24 1PZ 0.22889 -0.15158 0.08876 0.17801 0.08659 25 7 H 1S 0.05070 0.04582 0.02561 0.13927 0.04933 26 8 H 1S 0.01971 -0.23740 -0.01801 -0.17214 -0.02065 27 9 H 1S -0.06662 0.01352 -0.04333 0.24696 0.05695 28 10 C 1S -0.01308 0.05464 0.01166 -0.02089 -0.01033 29 1PX -0.09831 -0.16780 -0.10501 0.05116 0.02999 30 1PY -0.10077 -0.11995 -0.04649 -0.17565 -0.06267 31 1PZ 0.01515 -0.19132 0.02731 -0.00395 0.00903 32 11 C 1S 0.00250 -0.03781 -0.02898 -0.02391 -0.01984 33 1PX -0.18275 0.15904 0.14590 0.05420 -0.04850 34 1PY 0.14404 0.09817 -0.07614 0.13267 0.01226 35 1PZ -0.00682 0.21909 -0.17680 -0.08364 -0.15171 36 12 H 1S -0.07572 -0.03096 -0.05093 0.24636 0.06152 37 13 H 1S 0.04217 0.24987 0.07409 -0.12856 -0.06256 38 14 H 1S -0.11070 0.18913 -0.02587 -0.05155 -0.11263 39 15 O 1S 0.04374 -0.00133 -0.04446 -0.00838 -0.00585 40 1PX -0.01541 0.14065 -0.46445 -0.11502 0.32834 41 1PY -0.02689 0.04928 -0.08816 -0.08707 0.26535 42 1PZ 0.03702 0.00652 0.34551 -0.13023 0.51019 43 16 O 1S -0.00495 -0.00506 0.01093 0.01009 0.00141 44 1PX -0.26797 -0.10807 0.47258 0.13514 -0.32095 45 1PY -0.14360 0.07510 0.11353 -0.15204 0.45496 46 1PZ 0.29535 -0.04231 -0.29315 0.03734 -0.28736 47 17 S 1S 0.00176 -0.01400 0.02032 0.01520 0.00920 48 1PX -0.15962 -0.01872 0.05217 0.01904 0.00135 49 1PY -0.07429 0.01694 0.04478 -0.01180 0.07677 50 1PZ 0.14033 -0.02926 -0.01630 0.00646 0.02167 51 1D 0 -0.05229 0.00894 0.03638 -0.01727 0.07014 52 1D+1 0.02178 0.00647 -0.03875 -0.01331 0.02860 53 1D-1 -0.01103 0.00241 0.07582 -0.03901 0.12094 54 1D+2 -0.03278 0.00837 0.02052 -0.00540 0.04012 55 1D-2 0.02980 0.03589 -0.12942 -0.04103 0.10628 56 18 H 1S -0.10198 -0.16633 -0.05059 -0.10168 -0.02814 57 19 H 1S 0.10707 -0.05574 -0.00481 0.12875 0.06978 26 27 28 29 30 O O O O V Eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 -0.03545 1 1 C 1S 0.00451 0.00096 0.00160 0.00370 0.00032 2 1PX 0.10431 0.22121 0.05887 0.13544 -0.19449 3 1PY -0.01535 -0.09236 -0.02316 -0.05198 0.08160 4 1PZ -0.09661 -0.35659 -0.08221 -0.18433 0.29672 5 2 C 1S -0.02154 0.00095 -0.00421 -0.01102 -0.00905 6 1PX -0.10371 0.25600 -0.05748 0.15895 0.13979 7 1PY -0.01859 -0.10378 0.01739 -0.07876 -0.07108 8 1PZ 0.06147 -0.37370 0.07638 -0.27843 -0.23022 9 3 C 1S 0.01649 0.01243 0.00865 0.00428 0.01242 10 1PX -0.15765 -0.01313 -0.13219 -0.05227 0.17911 11 1PY 0.11689 0.02554 0.05744 0.01478 -0.04832 12 1PZ 0.35682 -0.01776 0.22659 0.14528 -0.30012 13 4 C 1S 0.01278 0.00727 0.00847 0.00247 0.00355 14 1PX -0.01369 -0.20925 -0.16379 0.11153 0.03902 15 1PY -0.03584 0.09697 0.08315 -0.06940 -0.03798 16 1PZ 0.01105 0.37545 0.25478 -0.17920 -0.05772 17 5 C 1S 0.00058 -0.01734 -0.00361 0.00975 -0.01198 18 1PX 0.20843 -0.19987 0.07457 -0.14285 0.16010 19 1PY -0.07400 0.07101 -0.03702 0.07156 -0.07354 20 1PZ -0.28612 0.22098 -0.12026 0.24806 -0.27247 21 6 C 1S 0.00267 0.00275 0.00184 -0.00173 0.00092 22 1PX 0.21282 -0.00213 0.16259 -0.16616 -0.09774 23 1PY -0.10777 0.01229 -0.06434 0.06285 0.04287 24 1PZ -0.34324 0.04024 -0.24046 0.23770 0.15001 25 7 H 1S 0.05513 0.00596 -0.00527 0.01741 0.00934 26 8 H 1S -0.02955 0.00570 -0.00169 -0.00652 -0.00268 27 9 H 1S 0.00648 0.00875 -0.00157 -0.00518 0.00703 28 10 C 1S -0.03820 0.00161 -0.02783 -0.05739 -0.04042 29 1PX -0.29367 0.01899 -0.01832 -0.28192 -0.21116 30 1PY -0.04302 0.00255 -0.02823 -0.00191 0.01413 31 1PZ 0.38780 0.01218 -0.03809 0.39124 0.30780 32 11 C 1S -0.00846 -0.02842 -0.02557 0.01564 -0.03003 33 1PX 0.01661 -0.21290 -0.10187 0.24976 -0.32549 34 1PY 0.02218 0.14220 0.05452 -0.16373 0.20236 35 1PZ -0.03387 0.10896 0.07686 -0.25106 0.33641 36 12 H 1S 0.00689 0.00641 -0.00269 0.00189 0.00494 37 13 H 1S 0.01175 -0.01743 -0.00074 0.00584 -0.00293 38 14 H 1S -0.01372 -0.08128 -0.03801 0.01152 -0.01292 39 15 O 1S -0.01920 0.04052 0.03104 -0.05294 0.04930 40 1PX -0.04158 -0.20490 -0.26783 -0.04649 -0.20268 41 1PY -0.17954 -0.09008 0.29799 0.10157 0.02072 42 1PZ 0.25914 0.25058 -0.12125 -0.05757 0.10055 43 16 O 1S -0.02273 -0.01578 0.01666 0.00309 -0.01202 44 1PX -0.05382 0.20834 -0.11635 -0.22863 -0.11341 45 1PY 0.02662 0.14317 -0.12503 -0.15788 -0.02194 46 1PZ 0.29379 -0.00877 -0.38176 -0.00856 -0.01172 47 17 S 1S -0.12827 -0.12422 0.40071 0.22258 0.06947 48 1PX -0.05687 -0.10192 0.09575 0.19468 0.18839 49 1PY 0.01829 -0.02368 -0.07430 0.03707 -0.05019 50 1PZ -0.07170 -0.01450 0.26005 0.00761 -0.01104 51 1D 0 -0.08085 -0.00546 0.11063 0.00081 -0.01034 52 1D+1 0.02487 -0.01595 0.00133 0.03540 0.03050 53 1D-1 0.07692 0.08474 -0.10809 -0.06425 0.00143 54 1D+2 -0.11436 -0.04966 0.22873 0.08429 0.05579 55 1D-2 -0.00824 -0.06141 -0.01251 0.02906 -0.02792 56 18 H 1S -0.02404 0.00908 -0.06035 0.00566 0.03856 57 19 H 1S 0.02587 0.05526 0.00127 -0.01471 -0.00340 31 32 33 34 35 V V V V V Eigenvalues -- -0.00815 0.02267 0.03183 0.04513 0.09322 1 1 C 1S 0.00100 -0.00008 -0.00205 0.00243 0.00571 2 1PX -0.02235 0.10050 0.14842 -0.21044 -0.18654 3 1PY 0.01024 -0.04330 -0.06151 0.08922 0.08116 4 1PZ 0.03398 -0.14848 -0.23552 0.32160 0.29077 5 2 C 1S 0.00662 -0.00194 -0.00828 -0.00244 -0.00426 6 1PX -0.05896 -0.01774 -0.25221 0.11393 0.18817 7 1PY 0.03440 0.00242 0.08469 -0.04850 -0.07526 8 1PZ 0.10446 0.02271 0.36244 -0.17594 -0.28373 9 3 C 1S 0.00387 0.02482 0.00339 -0.02127 0.03623 10 1PX 0.14023 -0.11868 0.15316 0.10768 -0.19545 11 1PY -0.05260 0.05463 -0.05227 -0.06367 0.10307 12 1PZ -0.18646 0.21941 -0.28404 -0.17775 0.33796 13 4 C 1S 0.00758 -0.01524 -0.00807 0.02062 -0.03408 14 1PX -0.12999 0.10283 0.16412 -0.12417 0.19252 15 1PY 0.05629 -0.05378 -0.09450 0.05246 -0.08690 16 1PZ 0.19856 -0.16536 -0.26907 0.21016 -0.32636 17 5 C 1S 0.00197 0.00449 -0.00985 0.00286 0.00324 18 1PX -0.08943 0.06726 -0.26167 -0.09759 -0.19291 19 1PY 0.03870 -0.02718 0.10707 0.04226 0.08334 20 1PZ 0.13856 -0.08672 0.35879 0.15042 0.28937 21 6 C 1S -0.00141 0.00110 -0.00079 -0.00278 -0.00382 22 1PX 0.13519 -0.11990 0.13843 0.19244 0.18870 23 1PY -0.05662 0.04825 -0.06182 -0.08099 -0.07848 24 1PZ -0.20559 0.18163 -0.21105 -0.29351 -0.28907 25 7 H 1S 0.00951 -0.00747 0.00119 -0.01250 0.00426 26 8 H 1S 0.00126 -0.00064 -0.00296 -0.00198 -0.00169 27 9 H 1S -0.00155 -0.00078 0.00301 -0.00167 0.00675 28 10 C 1S 0.05030 0.01459 -0.03756 -0.04603 0.02518 29 1PX 0.09938 0.10394 -0.16912 -0.15397 0.14517 30 1PY 0.00827 -0.00800 0.00565 -0.00338 0.00484 31 1PZ -0.14312 -0.16394 0.22978 0.19293 -0.16364 32 11 C 1S -0.00154 0.01108 -0.00546 0.01870 0.00569 33 1PX 0.10629 -0.07119 -0.21395 0.21111 -0.15279 34 1PY -0.06377 0.04342 0.12395 -0.12111 0.08033 35 1PZ -0.12093 0.08827 0.21761 -0.20408 0.13945 36 12 H 1S -0.00025 -0.00039 0.00187 0.00147 -0.00713 37 13 H 1S 0.00122 0.00094 -0.00420 0.00198 0.00187 38 14 H 1S -0.02333 0.01801 0.00982 0.00287 0.01671 39 15 O 1S -0.01290 0.10004 0.04087 0.02246 0.04720 40 1PX -0.26856 -0.13201 -0.02218 0.08283 -0.00345 41 1PY -0.06696 -0.29547 -0.01160 -0.14225 -0.04262 42 1PZ 0.12897 -0.15773 -0.00539 -0.20529 0.09280 43 16 O 1S 0.00656 0.09225 -0.00051 0.07027 -0.05591 44 1PX -0.30373 -0.15157 0.00938 0.05166 -0.04901 45 1PY -0.03325 0.35072 0.03467 0.22905 -0.06988 46 1PZ 0.17781 0.00524 -0.05489 -0.04825 -0.05539 47 17 S 1S -0.04107 -0.17549 0.02160 -0.07279 0.00052 48 1PX 0.60114 0.42785 -0.02338 -0.01988 0.03214 49 1PY 0.12428 -0.12827 -0.08796 -0.06539 -0.15964 50 1PZ -0.32422 0.43608 0.12926 0.44795 -0.15191 51 1D 0 -0.05869 -0.00701 0.00177 0.01408 -0.02389 52 1D+1 0.03526 0.08705 0.01910 0.05625 -0.02741 53 1D-1 0.01619 0.06048 0.00051 0.04006 -0.06553 54 1D+2 0.02530 -0.12323 0.00473 -0.10655 0.01385 55 1D-2 0.01008 -0.02506 -0.02147 -0.00034 -0.03677 56 18 H 1S 0.04461 -0.02868 0.01937 0.00365 -0.02974 57 19 H 1S 0.01027 -0.00658 -0.01353 0.01737 -0.02417 36 37 38 39 40 V V V V V Eigenvalues -- 0.10418 0.14094 0.14312 0.15868 0.16930 1 1 C 1S 0.00069 0.06625 0.02315 -0.17002 0.16967 2 1PX -0.03537 -0.07479 0.11462 0.04564 -0.16697 3 1PY 0.01571 0.22727 0.06841 -0.33913 0.31227 4 1PZ 0.05115 -0.11631 0.05082 0.12188 -0.19658 5 2 C 1S -0.00215 0.05515 0.17343 -0.11806 -0.14734 6 1PX 0.03379 0.00682 0.30471 -0.10517 -0.28271 7 1PY -0.01608 0.15982 0.29371 -0.16932 -0.15197 8 1PZ -0.05682 -0.03402 0.13267 -0.01895 -0.14181 9 3 C 1S 0.01253 0.11929 -0.14068 0.42707 0.23714 10 1PX -0.05211 -0.04963 0.34563 -0.12264 -0.13711 11 1PY 0.03130 0.46984 0.27458 0.17324 -0.21443 12 1PZ 0.07262 -0.15646 0.12461 -0.15346 -0.04137 13 4 C 1S -0.01696 -0.05867 -0.09470 -0.35228 -0.16147 14 1PX 0.05447 -0.21679 0.33491 0.10565 0.22102 15 1PY -0.02667 0.43052 0.09522 0.33776 -0.00224 16 1PZ -0.11310 -0.24836 0.17334 0.00379 0.15071 17 5 C 1S -0.00249 -0.11006 0.14084 0.12568 0.13902 18 1PX -0.04987 -0.15493 0.30717 0.16245 0.29303 19 1PY 0.02003 0.14361 0.03282 -0.05029 0.14344 20 1PZ 0.06294 -0.15708 0.20630 0.11823 0.15472 21 6 C 1S -0.00117 -0.05684 -0.00979 0.18094 -0.13099 22 1PX 0.03605 -0.03976 0.09454 0.09697 0.03394 23 1PY -0.01507 0.24188 0.10961 -0.30811 0.41387 24 1PZ -0.05723 -0.08439 0.02818 0.15099 -0.09160 25 7 H 1S 0.02149 0.14539 0.05888 0.09319 -0.05112 26 8 H 1S -0.00102 0.05675 0.17097 -0.07459 -0.07713 27 9 H 1S 0.00359 0.18397 0.02554 -0.04310 0.12126 28 10 C 1S -0.00099 0.02891 -0.06468 -0.10261 -0.06588 29 1PX 0.02014 -0.08704 0.13136 0.08401 0.05463 30 1PY -0.01282 0.08907 0.04132 0.01001 -0.07392 31 1PZ -0.03677 -0.02689 0.11083 0.05512 0.01517 32 11 C 1S -0.01123 -0.03453 -0.10069 0.04832 0.02273 33 1PX -0.11109 0.03773 0.14714 0.02468 0.04120 34 1PY 0.05916 0.10101 0.13061 0.04348 0.00123 35 1PZ 0.09816 -0.09238 0.08765 -0.03720 0.04922 36 12 H 1S -0.00299 -0.18690 -0.03176 0.02029 -0.17161 37 13 H 1S -0.00151 -0.10086 0.13687 0.08149 0.04771 38 14 H 1S -0.00360 0.11430 -0.11370 -0.02934 -0.10503 39 15 O 1S -0.16441 0.00125 -0.00063 -0.00076 -0.00078 40 1PX -0.15173 0.00097 0.00122 0.00440 0.00106 41 1PY 0.28842 -0.01021 0.00342 -0.00162 0.00251 42 1PZ -0.14091 -0.00366 -0.00158 -0.00133 0.00138 43 16 O 1S 0.16919 -0.00087 0.00160 -0.00077 -0.00029 44 1PX 0.11600 -0.00400 0.00197 -0.00068 0.00113 45 1PY 0.11623 0.00289 0.00238 -0.00098 -0.00185 46 1PZ 0.29301 -0.00396 0.00040 -0.00252 -0.00006 47 17 S 1S 0.00724 -0.00153 0.00078 0.00155 0.00134 48 1PX -0.01003 0.00642 -0.00206 -0.00262 -0.00351 49 1PY 0.70629 -0.01084 0.00277 -0.00340 0.00226 50 1PZ 0.16346 0.00497 0.00805 0.00221 -0.00164 51 1D 0 0.12322 -0.00579 0.00023 -0.00168 0.00185 52 1D+1 0.03187 0.00079 0.00169 0.00327 0.00198 53 1D-1 0.24964 -0.00288 0.00310 -0.00174 -0.00006 54 1D+2 0.07051 -0.00422 0.00198 -0.00375 -0.00086 55 1D-2 0.14533 -0.00438 -0.00118 -0.00056 0.00201 56 18 H 1S -0.02016 -0.06515 -0.14937 0.00641 0.10038 57 19 H 1S -0.02021 -0.15599 0.04225 -0.12296 0.02149 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18731 0.19371 0.20682 0.20817 1 1 C 1S 0.23112 -0.15225 0.03367 0.45046 0.02121 2 1PX 0.19454 0.00242 0.32826 0.11329 -0.06961 3 1PY -0.02141 -0.05348 0.13525 -0.12055 0.00660 4 1PZ 0.12873 0.02418 0.17649 0.10382 -0.04812 5 2 C 1S -0.17955 0.02251 -0.27248 -0.21846 0.04196 6 1PX 0.14222 -0.05914 0.15229 0.29250 0.01166 7 1PY -0.17577 -0.07341 -0.04094 -0.10474 0.14864 8 1PZ 0.14897 -0.03271 0.11122 0.21653 -0.03338 9 3 C 1S 0.30725 -0.18694 -0.04018 -0.12105 -0.06477 10 1PX 0.26294 -0.28080 -0.12276 -0.20209 0.06496 11 1PY -0.15394 -0.07100 0.04135 0.04579 0.10536 12 1PZ 0.17089 -0.10915 -0.08079 -0.11632 0.03383 13 4 C 1S 0.26559 0.32864 -0.21265 0.05087 -0.07844 14 1PX -0.05552 0.27134 -0.17393 0.08534 0.13853 15 1PY 0.12097 0.20757 -0.16240 0.07649 0.00130 16 1PZ -0.07731 0.06174 -0.03815 0.01380 0.10787 17 5 C 1S -0.16538 -0.21535 -0.23337 0.22473 0.19183 18 1PX -0.08915 0.10821 0.14522 -0.13041 -0.01702 19 1PY 0.16879 0.15281 0.11907 -0.02862 -0.21900 20 1PZ -0.10989 0.04471 0.05742 -0.07656 0.04986 21 6 C 1S 0.08944 0.24732 -0.00661 -0.26400 -0.21079 22 1PX 0.06589 0.18931 0.28350 -0.03663 -0.08697 23 1PY 0.11809 0.07777 0.15732 -0.06161 -0.10797 24 1PZ 0.01276 0.09391 0.14598 -0.00458 -0.02540 25 7 H 1S -0.15248 -0.01724 0.02443 0.10366 -0.16915 26 8 H 1S -0.04634 0.09863 0.31734 -0.32844 -0.06579 27 9 H 1S -0.10693 -0.07514 0.11397 -0.05022 0.10815 28 10 C 1S -0.21975 0.11696 0.00829 0.04298 -0.11712 29 1PX 0.32486 -0.27313 -0.13145 -0.19521 -0.12413 30 1PY -0.19508 -0.02723 -0.01381 0.07300 -0.32748 31 1PZ 0.18291 -0.18481 -0.09215 -0.13481 -0.10597 32 11 C 1S -0.16202 -0.30284 0.12888 0.01388 -0.13611 33 1PX 0.04110 0.20988 -0.21582 0.13939 -0.23524 34 1PY 0.17274 0.30856 -0.19056 0.05864 0.14364 35 1PZ -0.08115 0.01688 -0.09507 0.10427 -0.30608 36 12 H 1S -0.08350 0.07007 0.11636 -0.18970 0.05223 37 13 H 1S -0.02490 -0.00750 0.31014 0.19348 0.09583 38 14 H 1S 0.17398 0.06999 0.10654 -0.17777 0.42314 39 15 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00126 40 1PX -0.00796 -0.01169 0.00477 0.00099 -0.00520 41 1PY 0.00205 -0.00323 -0.00012 -0.00119 0.00081 42 1PZ -0.00043 0.00103 -0.00210 0.00018 -0.00326 43 16 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 44 1PX 0.00340 -0.00278 0.00093 -0.00055 0.00292 45 1PY -0.00157 0.00094 -0.00004 0.00084 -0.00063 46 1PZ -0.00097 0.00207 -0.00100 -0.00061 -0.00186 47 17 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 48 1PX -0.01085 0.00883 -0.00007 0.00322 -0.00422 49 1PY 0.00403 0.00200 -0.00270 -0.00100 -0.00160 50 1PZ 0.00389 -0.00381 -0.00129 -0.00078 -0.00019 51 1D 0 0.00600 -0.00261 -0.00169 -0.00329 -0.00208 52 1D+1 0.01024 -0.00237 -0.00162 -0.00382 0.00783 53 1D-1 -0.00156 0.00240 -0.00061 0.00224 -0.00133 54 1D+2 -0.00428 0.00326 0.00088 0.00121 0.00208 55 1D-2 -0.00265 -0.00333 0.00234 -0.00018 -0.00106 56 18 H 1S 0.05914 0.16740 0.11024 0.08812 0.38985 57 19 H 1S -0.06977 -0.00529 -0.01806 0.01891 -0.18510 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22320 0.22499 1 1 C 1S -0.04297 0.08890 0.15123 -0.23698 -0.05263 2 1PX 0.00876 -0.02664 -0.15475 0.18165 -0.23496 3 1PY -0.06459 -0.00162 -0.10111 0.21887 -0.20416 4 1PZ 0.02495 -0.01840 -0.07543 0.05982 -0.09842 5 2 C 1S 0.07075 -0.21064 0.09612 -0.12093 0.04982 6 1PX 0.03602 -0.06329 0.02104 -0.13907 -0.09457 7 1PY -0.00699 0.15742 -0.09788 -0.04120 0.19653 8 1PZ 0.02201 -0.08072 0.04342 -0.07732 -0.11315 9 3 C 1S 0.01249 0.12209 -0.05363 0.05867 -0.03712 10 1PX 0.02031 0.01546 -0.01083 -0.04543 0.03675 11 1PY 0.11362 -0.04398 -0.08808 -0.21349 0.01953 12 1PZ -0.00017 0.01883 -0.00920 0.01078 0.01379 13 4 C 1S -0.11412 0.08791 -0.03315 0.15167 0.06260 14 1PX -0.02394 0.02322 0.04290 0.11063 -0.06903 15 1PY 0.02273 0.20926 -0.09910 0.03894 -0.01998 16 1PZ -0.03503 -0.06903 0.08345 0.05715 -0.04281 17 5 C 1S 0.12792 -0.21441 -0.06198 0.29183 -0.03350 18 1PX 0.01944 -0.05468 0.12046 -0.20756 -0.06645 19 1PY 0.22590 -0.37634 0.04014 0.00153 0.22513 20 1PZ -0.04703 0.07741 0.06544 -0.13889 -0.10911 21 6 C 1S 0.14851 -0.16191 0.02933 -0.25587 -0.09325 22 1PX -0.03019 0.00469 0.09717 -0.03484 0.36160 23 1PY -0.03443 0.02076 0.12853 -0.25004 -0.06239 24 1PZ -0.01303 -0.00359 0.02927 0.04826 0.25721 25 7 H 1S 0.04079 0.10763 0.37989 0.18472 -0.30064 26 8 H 1S 0.00307 -0.08912 -0.26962 0.39074 -0.23477 27 9 H 1S -0.07806 0.32900 -0.17864 0.09417 0.18297 28 10 C 1S -0.13447 -0.10033 -0.03233 -0.03390 0.22570 29 1PX -0.08065 0.06212 0.03108 0.06856 0.08647 30 1PY -0.10981 0.06672 0.39537 0.21536 -0.11330 31 1PZ -0.08018 0.01941 0.01528 0.03293 0.11226 32 11 C 1S -0.32240 -0.27078 -0.17245 -0.16194 -0.02741 33 1PX -0.09174 0.10625 -0.24327 0.00848 -0.00079 34 1PY -0.39225 -0.12328 -0.00410 0.08561 -0.04305 35 1PZ 0.13563 0.15409 -0.23651 -0.04551 0.02117 36 12 H 1S -0.30474 0.45735 0.04329 -0.27132 -0.19289 37 13 H 1S -0.13257 0.11578 0.05525 0.20246 0.44754 38 14 H 1S 0.16407 0.02033 0.43278 0.13891 0.02247 39 15 O 1S -0.00285 -0.00204 0.00014 -0.00016 -0.00045 40 1PX 0.00066 -0.00180 -0.00199 -0.00440 -0.00379 41 1PY 0.00227 0.00026 -0.00225 -0.00105 -0.00072 42 1PZ -0.00568 -0.00238 -0.00303 -0.00012 0.00284 43 16 O 1S 0.00000 0.00017 -0.00030 -0.00001 0.00129 44 1PX 0.00204 0.00031 -0.00322 -0.00187 -0.00165 45 1PY -0.00001 0.00020 0.00092 0.00008 0.00029 46 1PZ 0.00016 0.00031 0.00093 0.00086 0.00394 47 17 S 1S -0.00184 -0.00053 -0.00259 -0.00039 0.00116 48 1PX -0.00169 -0.00014 0.00499 0.00234 0.00453 49 1PY -0.00149 0.00047 -0.00457 -0.00033 0.00472 50 1PZ -0.00025 0.00069 -0.00142 -0.00083 -0.00147 51 1D 0 0.00110 0.00296 0.00116 0.00332 0.00222 52 1D+1 0.00426 0.00223 -0.00551 -0.00180 -0.00332 53 1D-1 -0.00070 0.00054 0.00162 0.00139 -0.00156 54 1D+2 0.00752 0.00176 0.00586 0.00172 0.00013 55 1D-2 -0.00057 -0.00317 -0.00947 -0.00642 0.00380 56 18 H 1S 0.21721 -0.01738 -0.29763 -0.16548 -0.16773 57 19 H 1S 0.58583 0.34705 -0.01508 0.03699 0.06170 51 52 53 54 55 V V V V V Eigenvalues -- 0.22677 0.23314 0.28454 0.29398 0.30002 1 1 C 1S 0.04159 0.09342 0.00026 -0.00010 0.00050 2 1PX 0.07999 0.14216 0.00021 -0.00031 0.00029 3 1PY -0.23691 0.05172 -0.00012 -0.00019 -0.00050 4 1PZ 0.11549 0.07869 0.00009 -0.00025 0.00010 5 2 C 1S -0.35458 -0.12955 -0.00018 0.00137 0.00020 6 1PX 0.01075 0.08129 0.00016 -0.00038 0.00115 7 1PY 0.35754 -0.09007 0.00009 0.00134 0.00084 8 1PZ -0.08369 0.07789 0.00071 0.00179 0.00136 9 3 C 1S -0.08241 -0.00731 -0.00134 0.00081 -0.00465 10 1PX -0.00156 -0.19978 -0.00016 0.00922 -0.00387 11 1PY -0.13871 0.05896 0.00030 0.00093 0.00265 12 1PZ 0.03087 -0.15317 -0.00415 -0.00998 -0.00263 13 4 C 1S 0.03132 -0.09649 0.00032 -0.00037 -0.00280 14 1PX 0.04563 0.10036 -0.00182 0.00140 0.00146 15 1PY -0.13439 0.08060 0.00184 -0.00043 -0.00211 16 1PZ 0.07606 0.05043 0.00300 -0.00070 -0.00022 17 5 C 1S 0.05887 0.08118 -0.00019 0.00030 0.00093 18 1PX 0.07731 0.05576 0.00045 0.00032 0.00102 19 1PY 0.18384 -0.10203 -0.00023 -0.00008 0.00029 20 1PZ -0.00220 0.06687 -0.00038 0.00042 0.00107 21 6 C 1S 0.29399 0.02708 0.00010 0.00009 0.00035 22 1PX -0.10249 -0.17356 0.00004 0.00007 -0.00011 23 1PY -0.03661 0.01337 0.00009 -0.00003 0.00006 24 1PZ -0.05869 -0.11881 -0.00011 -0.00014 -0.00051 25 7 H 1S 0.09236 -0.44258 0.00070 0.00304 -0.00267 26 8 H 1S -0.10472 0.05559 -0.00007 -0.00014 -0.00029 27 9 H 1S 0.54481 0.00351 0.00009 -0.00058 0.00023 28 10 C 1S -0.03419 0.49672 0.00251 -0.01532 0.02165 29 1PX -0.01153 0.06917 -0.00425 -0.02666 0.01338 30 1PY 0.09840 -0.07416 0.00280 -0.00332 0.00390 31 1PZ -0.02214 0.15966 -0.00077 0.02031 -0.03084 32 11 C 1S 0.04856 -0.16054 0.00777 -0.00197 -0.00291 33 1PX -0.04132 -0.07897 0.01342 -0.00481 -0.00953 34 1PY 0.06210 -0.05338 -0.00261 0.00314 -0.00071 35 1PZ -0.06618 -0.05617 -0.01232 0.00351 0.00693 36 12 H 1S -0.15898 0.04141 0.00035 0.00000 -0.00032 37 13 H 1S -0.29245 -0.18608 -0.00008 -0.00006 -0.00037 38 14 H 1S 0.03136 0.20881 -0.00228 -0.00069 -0.00206 39 15 O 1S 0.00081 -0.00127 0.06208 0.00323 -0.05329 40 1PX 0.00052 -0.00771 0.08299 -0.04252 0.00652 41 1PY -0.00024 -0.00324 -0.17081 -0.01521 0.15378 42 1PZ -0.00020 0.00428 0.11884 0.03329 -0.01160 43 16 O 1S -0.00032 0.00243 0.06193 0.00273 -0.04891 44 1PX 0.00052 -0.00564 0.10595 -0.07098 -0.04436 45 1PY 0.00031 0.00093 0.06552 -0.01463 -0.11417 46 1PZ -0.00066 0.00869 0.19191 0.05081 -0.06024 47 17 S 1S -0.00099 0.00070 -0.11265 -0.00197 0.07724 48 1PX 0.00001 0.01394 -0.00623 0.04046 -0.02240 49 1PY -0.00076 0.00730 -0.00367 0.00547 0.02706 50 1PZ -0.00009 -0.00517 0.00995 -0.01399 -0.06722 51 1D 0 0.00040 0.00255 0.47454 0.72214 0.23500 52 1D+1 -0.00202 -0.01269 0.42601 -0.50106 0.65134 53 1D-1 0.00155 -0.00170 -0.40734 -0.21841 0.10907 54 1D+2 0.00052 0.00422 0.55114 -0.40295 -0.51207 55 1D-2 -0.00149 0.00483 -0.01009 0.05356 -0.43025 56 18 H 1S -0.02265 -0.38525 -0.00162 0.00435 -0.00679 57 19 H 1S -0.10232 0.10499 -0.00095 -0.00005 0.00050 56 57 V V Eigenvalues -- 0.30517 0.33595 1 1 C 1S 0.00029 -0.00014 2 1PX 0.00025 -0.00016 3 1PY -0.00018 0.00002 4 1PZ 0.00003 -0.00015 5 2 C 1S 0.00013 0.00050 6 1PX 0.00075 -0.00029 7 1PY 0.00034 0.00014 8 1PZ 0.00039 0.00043 9 3 C 1S -0.00221 0.00024 10 1PX -0.00090 0.00078 11 1PY -0.00006 0.00125 12 1PZ -0.00104 -0.00049 13 4 C 1S 0.00064 0.00110 14 1PX 0.00329 -0.00084 15 1PY -0.00131 0.00189 16 1PZ -0.00161 0.00237 17 5 C 1S 0.00058 0.00003 18 1PX -0.00008 0.00006 19 1PY -0.00001 -0.00010 20 1PZ 0.00016 -0.00014 21 6 C 1S -0.00011 -0.00004 22 1PX -0.00028 0.00005 23 1PY -0.00011 -0.00004 24 1PZ 0.00003 -0.00003 25 7 H 1S 0.00525 -0.00064 26 8 H 1S -0.00010 0.00000 27 9 H 1S 0.00014 -0.00050 28 10 C 1S 0.00466 0.00126 29 1PX 0.00424 0.00029 30 1PY 0.01424 0.00005 31 1PZ -0.00886 -0.00032 32 11 C 1S -0.01059 0.00609 33 1PX -0.01767 0.01734 34 1PY 0.00972 -0.00631 35 1PZ 0.01288 -0.01249 36 12 H 1S -0.00044 0.00010 37 13 H 1S -0.00005 0.00002 38 14 H 1S 0.00168 0.00662 39 15 O 1S -0.01363 0.08220 40 1PX -0.13164 0.01004 41 1PY 0.02269 -0.19438 42 1PZ 0.05270 -0.04878 43 16 O 1S -0.01754 -0.10321 44 1PX 0.11230 -0.00867 45 1PY -0.01233 -0.22135 46 1PZ -0.09114 -0.08862 47 17 S 1S 0.02464 0.01351 48 1PX -0.00697 -0.00014 49 1PY -0.00351 -0.20604 50 1PZ -0.01754 -0.06922 51 1D 0 -0.12248 0.35775 52 1D+1 0.32394 0.12163 53 1D-1 -0.34345 0.72158 54 1D+2 -0.34794 0.15014 55 1D-2 0.77253 0.38908 56 18 H 1S -0.00296 -0.00096 57 19 H 1S 0.00107 0.00147 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX -0.04918 0.99536 3 1PY -0.04584 0.04717 1.00992 4 1PZ -0.01860 0.02844 0.00836 0.94449 5 2 C 1S 0.31385 0.40910 -0.07373 0.29126 1.11259 6 1PX -0.40058 -0.13884 0.01093 -0.66941 0.01899 7 1PY 0.09963 0.01391 0.13543 0.21180 -0.05911 8 1PZ -0.28736 -0.67170 0.21099 0.39076 0.02941 9 3 C 1S -0.00160 -0.01289 -0.00770 -0.01149 0.27387 10 1PX 0.00001 0.02423 -0.01152 -0.02005 -0.29709 11 1PY 0.00237 0.01514 0.01181 0.01719 -0.34222 12 1PZ 0.00177 -0.02274 0.00582 0.03949 -0.11709 13 4 C 1S -0.02497 -0.00148 -0.01896 -0.00555 -0.01122 14 1PX 0.01409 -0.04074 0.03365 0.04606 0.00028 15 1PY 0.01090 0.02189 -0.00780 -0.01323 0.01465 16 1PZ 0.00735 0.05341 -0.00945 -0.09704 -0.00787 17 5 C 1S 0.00211 -0.00683 -0.00466 -0.00003 -0.02103 18 1PX -0.00080 0.01130 0.01375 -0.01161 -0.00362 19 1PY 0.01084 -0.01178 0.01921 -0.00495 0.01214 20 1PZ -0.00363 -0.00820 0.01033 0.02532 -0.00651 21 6 C 1S 0.26729 -0.07782 0.43895 -0.17118 0.00153 22 1PX 0.09402 0.14253 0.09020 -0.17222 -0.00815 23 1PY -0.43265 0.09014 -0.52975 0.30440 0.00301 24 1PZ 0.18235 -0.17173 0.30765 0.16810 -0.00491 25 7 H 1S 0.00476 0.00733 0.00024 0.00049 -0.01861 26 8 H 1S 0.57064 -0.51628 -0.58323 -0.17865 -0.02028 27 9 H 1S -0.01514 -0.00912 -0.00467 -0.00854 0.56855 28 10 C 1S 0.02297 0.01425 0.00159 0.03883 -0.02065 29 1PX -0.02731 -0.08976 0.03193 0.06585 0.02484 30 1PY 0.00060 0.00818 -0.00129 -0.00478 0.02121 31 1PZ -0.01014 0.07839 -0.03590 -0.14619 0.00479 32 11 C 1S 0.00401 -0.00258 0.00222 0.00683 0.02065 33 1PX -0.00463 -0.01868 0.00595 0.02891 -0.02387 34 1PY -0.00664 0.01119 -0.00887 -0.01996 -0.02133 35 1PZ -0.00044 0.01544 -0.00683 -0.02507 0.00388 36 12 H 1S 0.04822 -0.00996 0.06791 -0.02659 0.00797 37 13 H 1S -0.01806 0.00108 -0.01916 0.00554 0.03942 38 14 H 1S -0.00223 -0.00558 -0.00038 0.00944 0.00345 39 15 O 1S -0.00009 0.00229 -0.00112 -0.00404 0.00124 40 1PX 0.00040 -0.03479 0.01517 0.05325 -0.00193 41 1PY 0.00045 0.01107 -0.00445 -0.01548 -0.00024 42 1PZ 0.00025 0.01703 -0.00714 -0.02503 -0.00032 43 16 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00017 44 1PX -0.00049 -0.02006 0.00824 0.02960 0.00248 45 1PY -0.00054 -0.01248 0.00505 0.01718 0.00157 46 1PZ 0.00026 -0.00170 0.00098 0.00351 -0.00272 47 17 S 1S 0.00047 0.02375 -0.01009 -0.03485 0.00148 48 1PX 0.00030 0.02634 -0.01096 -0.03993 -0.00451 49 1PY -0.00002 -0.00124 0.00071 0.00258 -0.00120 50 1PZ -0.00053 -0.00302 0.00063 0.00186 0.00605 51 1D 0 -0.00034 -0.00109 0.00029 0.00066 0.00195 52 1D+1 -0.00014 0.00549 -0.00250 -0.00895 -0.00019 53 1D-1 -0.00012 -0.00173 0.00071 0.00230 0.00060 54 1D+2 0.00034 0.01154 -0.00472 -0.01647 -0.00017 55 1D-2 0.00021 -0.00292 0.00139 0.00481 -0.00068 56 18 H 1S -0.00618 -0.00081 -0.00319 -0.01712 0.04962 57 19 H 1S -0.00146 0.00132 -0.00038 -0.00526 -0.00802 6 7 8 9 10 6 1PX 1.01258 7 1PY -0.02671 1.06607 8 1PZ -0.02695 -0.02144 1.05184 9 3 C 1S 0.30209 0.36525 0.10982 1.09040 10 1PX -0.14734 -0.38085 -0.21290 -0.01932 0.90026 11 1PY -0.38085 -0.30245 -0.07758 0.00626 0.01200 12 1PZ -0.23167 -0.09344 0.22319 0.01006 0.04203 13 4 C 1S -0.01236 -0.02570 -0.00303 0.28241 -0.09977 14 1PX 0.00938 -0.01437 -0.00385 0.07473 0.14970 15 1PY 0.01681 0.03036 0.01248 -0.43077 0.09616 16 1PZ -0.01713 -0.01982 0.01435 0.19357 -0.18706 17 5 C 1S 0.00111 -0.01416 0.00538 -0.00902 0.00522 18 1PX -0.09573 0.02499 0.12042 -0.01622 0.00162 19 1PY 0.03008 -0.01051 -0.05939 0.01088 0.01027 20 1PZ 0.11479 -0.05774 -0.19202 -0.01253 0.01139 21 6 C 1S 0.00533 -0.01156 0.00675 -0.02481 0.01501 22 1PX 0.00261 0.00899 0.01597 -0.00836 -0.03237 23 1PY -0.01679 0.01548 -0.02039 0.00871 0.00223 24 1PZ 0.02548 -0.00283 -0.00857 -0.01633 0.06242 25 7 H 1S -0.01214 -0.01788 -0.00423 -0.00419 -0.01309 26 8 H 1S 0.01547 -0.00810 0.01021 0.05088 -0.04609 27 9 H 1S 0.15534 -0.72469 0.29280 -0.01473 0.01849 28 10 C 1S -0.01701 0.00059 -0.00793 0.31184 0.44222 29 1PX 0.00707 0.03172 0.02751 -0.44485 -0.23677 30 1PY 0.00282 0.00104 -0.00146 0.11092 0.11834 31 1PZ 0.02838 0.00697 -0.02900 -0.22922 -0.55287 32 11 C 1S 0.02218 0.02576 0.00317 -0.01057 0.00786 33 1PX -0.00261 -0.03998 -0.04037 0.00710 0.03248 34 1PY -0.03422 -0.01724 0.01380 0.01736 -0.03775 35 1PZ -0.01845 0.01481 0.03558 -0.01637 -0.02198 36 12 H 1S 0.00032 0.00251 -0.00104 0.04045 -0.01134 37 13 H 1S -0.04440 0.01103 -0.03067 0.00656 -0.00518 38 14 H 1S 0.00321 0.00465 0.00016 -0.01533 0.01564 39 15 O 1S -0.00298 0.00373 0.00730 -0.00271 -0.00565 40 1PX 0.00077 -0.00516 -0.00550 0.01790 0.08627 41 1PY -0.00257 0.00038 0.00302 0.00630 -0.01751 42 1PZ 0.00248 -0.00072 -0.00450 -0.00547 -0.03938 43 16 O 1S -0.00031 0.00072 0.00109 -0.00056 0.00425 44 1PX -0.00795 0.00398 0.01409 0.01433 0.06218 45 1PY -0.00422 0.00401 0.00947 -0.00251 0.02505 46 1PZ 0.00903 -0.00710 -0.01843 -0.00247 -0.00632 47 17 S 1S -0.00296 0.00472 0.00833 -0.00047 -0.04779 48 1PX 0.01494 -0.01165 -0.03043 -0.02078 -0.09392 49 1PY 0.00639 -0.00578 -0.01355 0.00126 0.00277 50 1PZ -0.01593 0.01642 0.03704 0.00103 0.00796 51 1D 0 -0.00341 0.00371 0.00857 -0.00275 0.00062 52 1D+1 0.00257 -0.00042 -0.00331 -0.00497 -0.02547 53 1D-1 0.00100 -0.00018 -0.00088 0.00070 0.00376 54 1D+2 -0.00159 0.00055 0.00201 0.00259 -0.01613 55 1D-2 0.00127 -0.00124 -0.00285 0.00139 0.00705 56 18 H 1S 0.05380 0.04204 0.00456 -0.00541 -0.02431 57 19 H 1S -0.00830 -0.01248 -0.00224 0.05131 -0.01674 11 12 13 14 15 11 1PY 0.93290 12 1PZ -0.00699 0.88477 13 4 C 1S 0.44073 -0.15307 1.08719 14 1PX 0.07970 -0.17174 -0.01350 1.00777 15 1PY -0.51104 0.28226 -0.00780 -0.02294 0.98698 16 1PZ 0.32982 0.20805 0.01074 -0.05141 0.03020 17 5 C 1S -0.00984 -0.00033 0.27506 -0.37022 0.05034 18 1PX -0.01961 0.00788 0.38415 -0.32449 0.03552 19 1PY 0.01416 0.00122 -0.07096 0.05206 0.09248 20 1PZ -0.01975 -0.01241 0.29039 -0.44950 0.09291 21 6 C 1S 0.00190 0.01032 -0.00216 0.00255 -0.00008 22 1PX 0.01493 0.06271 -0.01594 0.00251 -0.00433 23 1PY -0.03096 -0.02713 -0.00784 0.01745 0.00132 24 1PZ -0.02396 -0.08140 -0.00955 0.02465 -0.01952 25 7 H 1S -0.01384 0.01175 0.05008 0.01476 -0.06258 26 8 H 1S -0.05286 -0.01945 0.00595 -0.00519 -0.00195 27 9 H 1S 0.00692 0.01223 0.04017 0.01044 -0.05310 28 10 C 1S -0.10586 0.19339 -0.01392 -0.00564 0.01654 29 1PX 0.07412 -0.62997 0.01554 -0.00672 -0.02209 30 1PY 0.09394 0.10225 -0.02424 0.00786 0.02548 31 1PZ 0.14885 0.40479 0.00943 0.02088 -0.02839 32 11 C 1S -0.01493 -0.00963 0.31625 0.33576 0.36202 33 1PX 0.00929 -0.05058 -0.33843 0.04204 -0.49208 34 1PY 0.02065 0.02070 -0.37898 -0.49985 -0.21630 35 1PZ -0.00601 0.04077 -0.05200 -0.30949 0.07376 36 12 H 1S 0.05575 -0.01655 -0.01714 0.02541 0.00449 37 13 H 1S -0.00137 -0.00468 0.05029 -0.05786 0.00698 38 14 H 1S -0.02229 -0.01346 -0.01338 -0.01010 -0.02539 39 15 O 1S -0.00047 0.00528 -0.00005 -0.03330 0.02171 40 1PX -0.02253 -0.12226 0.00986 0.02897 -0.01558 41 1PY 0.00693 0.03875 0.00625 -0.01077 0.01019 42 1PZ 0.00961 0.06156 -0.00127 -0.01317 0.00852 43 16 O 1S -0.00028 -0.00749 0.00077 0.00300 -0.00003 44 1PX -0.01314 -0.08095 -0.00053 -0.02327 0.00750 45 1PY -0.00746 -0.04749 0.00110 -0.01925 0.01404 46 1PZ 0.00254 0.00661 0.00204 0.03888 -0.01773 47 17 S 1S 0.01525 0.08591 -0.00136 -0.00751 0.00315 48 1PX 0.01722 0.12179 0.00252 0.04269 -0.01073 49 1PY 0.00494 0.00025 0.00261 0.05115 -0.02414 50 1PZ -0.00017 -0.01197 -0.00089 -0.06298 0.03549 51 1D 0 -0.00061 -0.00629 -0.00074 -0.01556 0.00869 52 1D+1 0.00518 0.02724 0.00068 0.00402 -0.00186 53 1D-1 -0.00016 -0.00549 0.00028 -0.00340 0.00332 54 1D+2 0.00608 0.03616 -0.00042 -0.01247 0.00535 55 1D-2 -0.00251 -0.00881 0.00342 0.01471 -0.00364 56 18 H 1S 0.01989 0.02993 -0.01460 0.00939 0.01062 57 19 H 1S 0.06762 -0.01334 -0.01229 -0.01618 -0.01126 16 17 18 19 20 16 1PZ 1.06020 17 5 C 1S -0.28002 1.10926 18 1PX -0.46820 -0.00786 0.96205 19 1PY 0.10598 0.06390 -0.00941 1.04597 20 1PZ -0.00944 -0.02559 0.00528 -0.03125 0.96192 21 6 C 1S 0.00479 0.31407 -0.30619 -0.38861 -0.09089 22 1PX 0.03538 0.32167 0.05922 -0.44381 -0.42365 23 1PY 0.00138 0.37787 -0.44161 -0.26531 0.03298 24 1PZ -0.01978 0.10819 -0.42596 0.03523 0.59910 25 7 H 1S 0.02698 -0.00568 -0.00857 0.00327 -0.00521 26 8 H 1S -0.00379 0.03964 -0.03312 -0.04244 -0.00969 27 9 H 1S 0.02595 0.00867 0.00155 -0.00291 0.00281 28 10 C 1S -0.01034 0.01955 0.02974 -0.00888 0.01222 29 1PX 0.03586 -0.03131 -0.01959 -0.00026 -0.06103 30 1PY -0.01292 0.00941 0.00992 -0.00095 0.00926 31 1PZ -0.03291 -0.00658 -0.03779 0.01456 0.04039 32 11 C 1S 0.04655 -0.01868 -0.00595 -0.01408 -0.00810 33 1PX -0.40423 0.01910 0.02650 -0.01322 -0.01496 34 1PY 0.13086 -0.00310 0.00078 0.00062 0.02764 35 1PZ 0.47578 0.01697 -0.00757 0.00397 0.02979 36 12 H 1S 0.01570 0.56957 -0.12618 0.73267 -0.29296 37 13 H 1S -0.04464 -0.01826 0.00485 0.01441 -0.00290 38 14 H 1S -0.00175 0.05164 0.06274 -0.00565 0.02935 39 15 O 1S 0.04981 0.00023 -0.00290 0.00137 0.00619 40 1PX -0.04237 -0.00717 0.01864 -0.01062 -0.04925 41 1PY 0.01886 0.00167 -0.00555 0.00356 0.01350 42 1PZ 0.01835 0.00280 -0.00886 0.00520 0.02146 43 16 O 1S -0.00232 -0.00049 0.00068 -0.00054 -0.00253 44 1PX 0.03323 -0.00037 0.00837 -0.00387 -0.01354 45 1PY 0.03094 -0.00242 0.00188 -0.00183 -0.00934 46 1PZ -0.05311 -0.00036 0.00312 -0.00148 -0.00665 47 17 S 1S 0.01103 0.00353 -0.00848 0.00504 0.02341 48 1PX -0.06016 -0.00063 -0.01315 0.00559 0.01702 49 1PY -0.06676 0.00110 0.00206 -0.00045 -0.00096 50 1PZ 0.09296 -0.00135 -0.00121 -0.00042 -0.00090 51 1D 0 0.02123 0.00000 -0.00088 0.00041 0.00154 52 1D+1 -0.00586 0.00003 -0.00195 0.00085 0.00314 53 1D-1 0.00510 -0.00054 -0.00012 -0.00015 -0.00104 54 1D+2 0.01715 0.00167 -0.00544 0.00315 0.01305 55 1D-2 -0.01751 -0.00087 0.00139 -0.00091 -0.00492 56 18 H 1S -0.02902 0.00427 0.00292 -0.00083 0.00794 57 19 H 1S -0.01385 -0.01833 -0.01910 0.00650 -0.00768 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX -0.05885 1.06237 23 1PY 0.00309 -0.01549 0.98572 24 1PZ -0.03857 0.01084 0.00634 1.05513 25 7 H 1S -0.00127 -0.00122 -0.00166 0.00007 0.82641 26 8 H 1S -0.02011 -0.00524 0.02365 -0.01076 -0.00416 27 9 H 1S 0.04769 0.01565 -0.06610 0.02793 0.01874 28 10 C 1S 0.00412 0.00127 0.00080 0.00105 0.54997 29 1PX -0.00660 0.00650 -0.00076 -0.01273 0.15219 30 1PY 0.00289 -0.00069 -0.00004 0.00399 -0.76341 31 1PZ -0.00436 -0.01494 0.00559 0.01702 0.22514 32 11 C 1S 0.02349 0.01519 0.02793 0.01808 0.00981 33 1PX -0.02141 -0.08540 0.00479 0.09840 0.01175 34 1PY -0.01729 0.02705 -0.03840 -0.07276 -0.00683 35 1PZ -0.00605 0.07195 -0.03706 -0.11616 -0.00248 36 12 H 1S -0.01807 -0.01342 -0.01271 -0.00626 0.00896 37 13 H 1S 0.57179 -0.64663 0.09637 -0.45530 -0.00011 38 14 H 1S -0.00788 -0.00967 -0.00844 -0.00327 0.00081 39 15 O 1S 0.00024 0.01157 -0.00435 -0.01729 0.00535 40 1PX 0.00082 -0.01106 0.00572 0.01869 0.00527 41 1PY 0.00016 0.00424 -0.00194 -0.00682 -0.01566 42 1PZ -0.00014 0.00275 -0.00168 -0.00513 0.00176 43 16 O 1S 0.00006 -0.00030 0.00037 0.00072 -0.00052 44 1PX 0.00019 0.01118 -0.00466 -0.01669 0.00117 45 1PY 0.00041 0.00894 -0.00278 -0.01241 0.00497 46 1PZ -0.00004 -0.01608 0.00659 0.02446 -0.00636 47 17 S 1S -0.00031 0.00373 -0.00202 -0.00670 0.00026 48 1PX 0.00014 -0.02047 0.00857 0.03133 -0.00515 49 1PY -0.00007 -0.01655 0.00651 0.02496 -0.01604 50 1PZ 0.00029 0.02698 -0.00989 -0.04000 0.01192 51 1D 0 -0.00001 0.00586 -0.00229 -0.00887 -0.00096 52 1D+1 -0.00013 -0.00194 0.00081 0.00272 -0.00014 53 1D-1 0.00017 0.00110 -0.00027 -0.00138 -0.00661 54 1D+2 -0.00007 0.00384 -0.00196 -0.00632 -0.00793 55 1D-2 0.00021 -0.00448 0.00219 0.00727 0.00133 56 18 H 1S -0.00196 -0.00738 0.00484 0.00836 0.01238 57 19 H 1S 0.00411 0.00372 0.00252 0.00328 0.00391 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S -0.01463 0.83822 28 10 C 1S -0.00756 -0.01037 1.12811 29 1PX 0.01169 0.01190 0.06624 1.09159 30 1PY -0.00004 -0.00639 -0.01407 0.02408 1.17041 31 1PZ 0.00517 -0.00033 0.00518 -0.04988 0.00384 32 11 C 1S 0.00552 -0.00669 -0.02317 -0.01403 -0.01743 33 1PX -0.00640 0.00793 -0.03349 -0.11949 -0.00633 34 1PY -0.00395 0.00629 0.02346 0.06556 -0.00392 35 1PZ 0.00063 -0.00305 0.01486 0.10357 -0.01558 36 12 H 1S -0.01421 0.01118 -0.00787 0.01118 -0.00524 37 13 H 1S -0.01123 -0.01189 0.00514 -0.00781 0.00104 38 14 H 1S 0.00040 -0.00252 0.00270 -0.00413 0.01366 39 15 O 1S 0.00042 -0.00042 0.00554 0.02035 -0.00704 40 1PX -0.00070 0.00201 0.02731 0.02065 0.00234 41 1PY -0.00024 -0.00047 0.00675 0.02517 0.00716 42 1PZ -0.00014 -0.00118 -0.03295 -0.03611 -0.01367 43 16 O 1S 0.00012 0.00030 0.00455 0.00623 0.00836 44 1PX 0.00017 0.00008 0.04217 0.06761 0.01194 45 1PY 0.00063 0.00017 0.02125 0.02705 0.00969 46 1PZ -0.00057 0.00064 -0.03166 -0.06540 0.00865 47 17 S 1S 0.00024 -0.00079 0.00722 0.04955 -0.00149 48 1PX -0.00076 -0.00231 -0.08627 -0.13811 -0.01882 49 1PY -0.00052 0.00004 -0.02485 -0.05866 0.02596 50 1PZ 0.00165 0.00006 0.09004 0.18394 0.02044 51 1D 0 0.00043 0.00012 0.01899 0.04274 0.00926 52 1D+1 0.00017 -0.00027 -0.02115 -0.03082 -0.00585 53 1D-1 0.00010 0.00013 -0.00266 -0.00747 0.01322 54 1D+2 -0.00016 -0.00053 0.00147 0.01089 0.00192 55 1D-2 -0.00015 0.00017 0.00124 -0.00360 -0.00195 56 18 H 1S 0.01035 0.00396 0.55226 0.42014 0.57979 57 19 H 1S -0.00076 0.00937 0.00817 0.00532 0.00574 31 32 33 34 35 31 1PZ 1.13964 32 11 C 1S 0.01248 1.13726 33 1PX 0.15300 0.02248 0.94279 34 1PY -0.10870 0.05719 0.01835 1.02682 35 1PZ -0.18458 0.02817 0.13033 -0.08686 0.99434 36 12 H 1S 0.00349 -0.01191 0.00790 0.00937 -0.00448 37 13 H 1S -0.00091 -0.00661 0.00681 0.00662 0.00304 38 14 H 1S 0.00089 0.55878 0.56174 -0.02343 0.57759 39 15 O 1S -0.02774 -0.01138 0.02879 -0.02307 -0.03822 40 1PX -0.02775 -0.03900 -0.17779 0.11855 0.17003 41 1PY -0.05285 0.02453 0.10695 -0.04951 -0.09132 42 1PZ 0.02105 0.00840 0.09393 -0.06184 -0.09001 43 16 O 1S 0.00178 0.00034 -0.00596 0.00288 0.00386 44 1PX -0.09578 -0.00481 -0.03755 0.02494 0.03676 45 1PY -0.00596 -0.01182 -0.03247 0.01530 0.01785 46 1PZ 0.09653 0.00886 -0.00547 0.00598 0.01611 47 17 S 1S -0.09195 0.01171 0.07368 -0.04450 -0.07140 48 1PX 0.22377 0.01065 0.06076 -0.04117 -0.06095 49 1PY 0.08476 0.02518 0.02413 -0.00827 -0.00671 50 1PZ -0.21991 -0.02260 -0.02357 0.00310 -0.01214 51 1D 0 -0.04031 -0.00350 0.00221 -0.00272 -0.00447 52 1D+1 0.05030 0.00166 0.01008 -0.00698 -0.01090 53 1D-1 0.01586 -0.00497 -0.00402 -0.00030 -0.00741 54 1D+2 -0.03633 0.00038 0.03891 -0.02666 -0.03676 55 1D-2 0.00393 0.00199 -0.00604 0.00385 0.00666 56 18 H 1S 0.36543 0.00277 0.01475 -0.01761 -0.00337 57 19 H 1S 0.00089 0.55509 -0.08487 0.68758 -0.42372 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S -0.01430 0.84639 38 14 H 1S 0.00440 0.01092 0.84889 39 15 O 1S -0.00056 0.00004 -0.00466 1.88458 40 1PX 0.00040 -0.00170 0.00146 -0.02667 1.62488 41 1PY -0.00031 0.00041 0.02002 0.23186 0.03955 42 1PZ -0.00065 0.00058 0.01915 -0.02724 0.05824 43 16 O 1S 0.00001 -0.00015 0.00089 0.04428 0.05041 44 1PX 0.00014 -0.00011 -0.00679 0.06045 -0.21582 45 1PY -0.00018 -0.00068 -0.01135 -0.02134 0.05480 46 1PZ 0.00044 -0.00016 0.01287 0.09446 0.13750 47 17 S 1S -0.00044 0.00096 0.00875 0.05173 -0.00126 48 1PX -0.00037 -0.00041 0.01090 -0.09429 0.51488 49 1PY 0.00068 0.00010 0.02905 0.32841 0.23694 50 1PZ -0.00110 -0.00030 -0.02569 -0.05453 -0.08876 51 1D 0 -0.00022 -0.00001 -0.00408 -0.05772 -0.06228 52 1D+1 0.00001 0.00004 0.00028 -0.00186 0.01624 53 1D-1 -0.00018 -0.00017 -0.00515 0.01022 0.03665 54 1D+2 -0.00023 0.00046 -0.00270 -0.10844 -0.17051 55 1D-2 0.00003 -0.00026 0.00490 -0.02682 0.23770 56 18 H 1S -0.00295 0.00075 0.04371 -0.00151 0.02364 57 19 H 1S 0.01966 -0.00377 -0.00754 0.00259 -0.00583 41 42 43 44 45 41 1PY 1.42179 42 1PZ -0.02563 1.71422 43 16 O 1S -0.02955 0.09243 1.87481 44 1PX -0.14272 0.08233 -0.03767 1.64455 45 1PY 0.16831 0.22625 -0.20944 -0.00410 1.47327 46 1PZ -0.10603 -0.01898 -0.15369 0.01979 -0.12122 47 17 S 1S -0.19465 -0.05909 0.06761 -0.03180 0.19261 48 1PX 0.33451 -0.07634 -0.07452 0.55263 -0.23780 49 1PY -0.58832 0.11962 -0.26658 -0.14475 -0.13884 50 1PZ 0.23544 0.47521 -0.23421 -0.17620 -0.64951 51 1D 0 0.17564 -0.04770 -0.01474 -0.01607 0.13003 52 1D+1 0.01297 -0.02524 0.01270 -0.13614 0.04445 53 1D-1 0.01637 0.33406 0.09045 0.11464 0.25599 54 1D+2 0.26619 -0.14768 -0.08099 -0.15202 -0.01848 55 1D-2 0.14673 -0.01227 0.01682 -0.23994 0.07574 56 18 H 1S -0.00631 -0.02035 0.01078 0.01889 0.02369 57 19 H 1S 0.00640 0.00620 0.00158 0.00316 0.00016 46 47 48 49 50 46 1PZ 1.62926 47 17 S 1S 0.06886 1.87477 48 1PX -0.21493 0.17430 0.83051 49 1PY -0.52489 -0.04297 -0.00243 0.77146 50 1PZ 0.02947 0.20064 0.05598 -0.03138 0.85471 51 1D 0 -0.23885 0.06411 0.04166 -0.03860 -0.00517 52 1D+1 0.01989 0.01019 -0.04242 -0.00054 -0.03351 53 1D-1 0.10097 -0.08741 -0.04805 -0.06819 -0.07525 54 1D+2 -0.32519 0.14921 0.06199 -0.04506 0.11816 55 1D-2 0.06065 0.01046 0.01126 -0.04446 -0.00014 56 18 H 1S 0.00460 -0.00990 -0.02302 0.01307 0.04235 57 19 H 1S 0.00099 0.00406 -0.00705 0.01114 0.00283 51 52 53 54 55 51 1D 0 0.07084 52 1D+1 0.00069 0.01597 53 1D-1 -0.01265 -0.00263 0.12730 54 1D+2 0.09553 0.00714 -0.08201 0.18479 55 1D-2 0.00806 0.02263 0.00372 0.01157 0.07810 56 18 H 1S 0.01325 -0.00722 0.00990 -0.01099 0.00106 57 19 H 1S -0.00212 -0.00049 0.00260 -0.00555 -0.00050 56 57 56 18 H 1S 0.82667 57 19 H 1S -0.00054 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99536 3 1PY 0.00000 0.00000 1.00992 4 1PZ 0.00000 0.00000 0.00000 0.94449 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01258 7 1PY 0.00000 1.06607 8 1PZ 0.00000 0.00000 1.05184 9 3 C 1S 0.00000 0.00000 0.00000 1.09040 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90026 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93290 12 1PZ 0.00000 0.88477 13 4 C 1S 0.00000 0.00000 1.08719 14 1PX 0.00000 0.00000 0.00000 1.00777 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98698 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06020 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96205 19 1PY 0.00000 0.00000 0.00000 1.04597 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96192 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX 0.00000 1.06237 23 1PY 0.00000 0.00000 0.98572 24 1PZ 0.00000 0.00000 0.00000 1.05513 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82641 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S 0.00000 0.83822 28 10 C 1S 0.00000 0.00000 1.12811 29 1PX 0.00000 0.00000 0.00000 1.09159 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17041 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.13964 32 11 C 1S 0.00000 1.13726 33 1PX 0.00000 0.00000 0.94279 34 1PY 0.00000 0.00000 0.00000 1.02682 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99434 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S 0.00000 0.84639 38 14 H 1S 0.00000 0.00000 0.84889 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62488 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42179 42 1PZ 0.00000 1.71422 43 16 O 1S 0.00000 0.00000 1.87481 44 1PX 0.00000 0.00000 0.00000 1.64455 45 1PY 0.00000 0.00000 0.00000 0.00000 1.47327 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.62926 47 17 S 1S 0.00000 1.87477 48 1PX 0.00000 0.00000 0.83051 49 1PY 0.00000 0.00000 0.00000 0.77146 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.85471 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07084 52 1D+1 0.00000 0.01597 53 1D-1 0.00000 0.00000 0.12730 54 1D+2 0.00000 0.00000 0.00000 0.18479 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07810 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00992 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01258 7 1PY 1.06607 8 1PZ 1.05184 9 3 C 1S 1.09040 10 1PX 0.90026 11 1PY 0.93290 12 1PZ 0.88477 13 4 C 1S 1.08719 14 1PX 1.00777 15 1PY 0.98698 16 1PZ 1.06020 17 5 C 1S 1.10926 18 1PX 0.96205 19 1PY 1.04597 20 1PZ 0.96192 21 6 C 1S 1.10590 22 1PX 1.06237 23 1PY 0.98572 24 1PZ 1.05513 25 7 H 1S 0.82641 26 8 H 1S 0.85746 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09159 30 1PY 1.17041 31 1PZ 1.13964 32 11 C 1S 1.13726 33 1PX 0.94279 34 1PY 1.02682 35 1PZ 0.99434 36 12 H 1S 0.85650 37 13 H 1S 0.84639 38 14 H 1S 0.84889 39 15 O 1S 1.88458 40 1PX 1.62488 41 1PY 1.42179 42 1PZ 1.71422 43 16 O 1S 1.87481 44 1PX 1.64455 45 1PY 1.47327 46 1PZ 1.62926 47 17 S 1S 1.87477 48 1PX 0.83051 49 1PY 0.77146 50 1PZ 0.85471 51 1D 0 0.07084 52 1D+1 0.01597 53 1D-1 0.12730 54 1D+2 0.18479 55 1D-2 0.07810 56 18 H 1S 0.82667 57 19 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142140 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529751 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848887 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645461 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621899 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852571 Mulliken charges: 1 1 C -0.058249 2 C -0.243074 3 C 0.191664 4 C -0.142140 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529751 11 C -0.101216 12 H 0.143503 13 H 0.153605 14 H 0.151113 15 O -0.645461 16 O -0.621899 17 S 1.191565 18 H 0.173328 19 H 0.147429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081295 3 C 0.191664 4 C -0.142140 5 C 0.064303 6 C -0.055517 10 C -0.182837 11 C 0.197326 15 O -0.645461 16 O -0.621899 17 S 1.191565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4319 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410670469224D+02 E-N=-6.107144641817D+02 KE=-3.438858744929D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910239 2 O -1.097426 -1.073326 3 O -1.081528 -0.901483 4 O -1.015878 -1.014790 5 O -0.989755 -1.004420 6 O -0.902925 -0.910536 7 O -0.846315 -0.860952 8 O -0.773030 -0.778210 9 O -0.746420 -0.663240 10 O -0.713342 -0.678538 11 O -0.632994 -0.623528 12 O -0.610590 -0.581165 13 O -0.591262 -0.608777 14 O -0.564110 -0.457076 15 O -0.542243 -0.411877 16 O -0.534577 -0.438504 17 O -0.527133 -0.524052 18 O -0.517152 -0.439613 19 O -0.510302 -0.510749 20 O -0.496220 -0.483930 21 O -0.478640 -0.444134 22 O -0.454129 -0.442637 23 O -0.439616 -0.332774 24 O -0.433490 -0.429713 25 O -0.424436 -0.287655 26 O -0.399839 -0.381496 27 O -0.378245 -0.372100 28 O -0.341866 -0.293125 29 O -0.310604 -0.335654 30 V -0.035453 -0.293163 31 V -0.008150 -0.172490 32 V 0.022672 -0.138728 33 V 0.031834 -0.272308 34 V 0.045131 -0.197315 35 V 0.093216 -0.224206 36 V 0.104182 -0.046767 37 V 0.140942 -0.216689 38 V 0.143122 -0.210911 39 V 0.158681 -0.229714 40 V 0.169297 -0.198195 41 V 0.181692 -0.213910 42 V 0.187309 -0.207639 43 V 0.193707 -0.211948 44 V 0.206819 -0.223411 45 V 0.208174 -0.236808 46 V 0.212825 -0.253440 47 V 0.214350 -0.248308 48 V 0.214706 -0.242192 49 V 0.223199 -0.221076 50 V 0.224988 -0.220809 51 V 0.226767 -0.233540 52 V 0.233142 -0.242250 53 V 0.284540 -0.064583 54 V 0.293976 -0.120916 55 V 0.300018 -0.096033 56 V 0.305169 -0.103158 57 V 0.335945 -0.038822 Total kinetic energy from orbitals=-3.438858744929D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.1962794277, 0.4161241261,-0.0137360757|C,1.2672727342,0.1341519952,0.76528606|C,2. 232844254,1.1637102948,1.1407171258|C,2.0059407113,2.5173161772,0.6420 163569|C,0.8490170237,2.7478648309,-0.2175956547|C,-0.0206319933,1.755 7923934,-0.520429198|H,3.5817521418,-0.1932446471,2.1144087916|H,-0.52 82503829,-0.3514754534,-0.2861187204|H,1.4455678945,-0.87285789,1.1412 761916|C,3.3840579045,0.8273467641,1.8117987746|C,2.925928248,3.509029 6213,0.8491493805|H,0.7096830793,3.7601434951,-0.5981083145|H,-0.89175 13094,1.927262776,-1.1489940046|H,3.673778657,3.4881244251,1.634325995 3|O,4.5478377893,2.5947634076,-0.1271794656|O,4.5313593605,0.098243844 9,-0.8987179029|S,4.8022311269,1.1710841717,0.000614061|H,3.9662653964 ,1.5467809282,2.3756412487|H,2.8893331566,4.4510903289,0.3155883504||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=2.740e-009|RMSF=1 .705e-005|Dipole=-0.1652219,0.5315895,0.9928295|PG=C01 [X(C8H8O2S1)]|| @ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 11:03:05 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1962794277,0.4161241261,-0.0137360757 C,0,1.2672727342,0.1341519952,0.76528606 C,0,2.232844254,1.1637102948,1.1407171258 C,0,2.0059407113,2.5173161772,0.6420163569 C,0,0.8490170237,2.7478648309,-0.2175956547 C,0,-0.0206319933,1.7557923934,-0.520429198 H,0,3.5817521418,-0.1932446471,2.1144087916 H,0,-0.5282503829,-0.3514754534,-0.2861187204 H,0,1.4455678945,-0.87285789,1.1412761916 C,0,3.3840579045,0.8273467641,1.8117987746 C,0,2.925928248,3.5090296213,0.8491493805 H,0,0.7096830793,3.7601434951,-0.5981083145 H,0,-0.8917513094,1.927262776,-1.1489940046 H,0,3.673778657,3.4881244251,1.6343259953 O,0,4.5478377893,2.5947634076,-0.1271794656 O,0,4.5313593605,0.0982438449,-0.8987179029 S,0,4.8022311269,1.1710841717,0.000614061 H,0,3.9662653964,1.5467809282,2.3756412487 H,0,2.8893331566,4.4510903289,0.3155883504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,15) 2.1023 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.663 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3605 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5744 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4481 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5863 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.079 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0366 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4986 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6833 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9645 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3492 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2212 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8909 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3409 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.7916 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 112.4734 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9987 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 97.6546 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.2044 calculate D2E/DX2 analytically ! ! A25 A(14,11,19) 113.3685 calculate D2E/DX2 analytically ! ! A26 A(15,11,19) 100.1086 calculate D2E/DX2 analytically ! ! A27 A(11,15,17) 121.3824 calculate D2E/DX2 analytically ! ! A28 A(14,15,17) 113.8731 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4658 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8389 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2527 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4672 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4411 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0976 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4814 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.803 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.224 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1509 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0847 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.937 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.0032 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.2004 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1043 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.648 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2558 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.6926 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -160.3218 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3382 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 27.0326 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9744 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6431 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.918 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6995 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5821 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) 59.338 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4321 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6851 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) -113.3948 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -6.3007 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3369 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1014 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3075 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2542 calculate D2E/DX2 analytically ! ! D35 D(4,11,15,17) -39.926 calculate D2E/DX2 analytically ! ! D36 D(19,11,15,17) -164.6883 calculate D2E/DX2 analytically ! ! D37 D(11,15,17,16) 102.0508 calculate D2E/DX2 analytically ! ! D38 D(14,15,17,16) 134.3205 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196279 0.416124 -0.013736 2 6 0 1.267273 0.134152 0.765286 3 6 0 2.232844 1.163710 1.140717 4 6 0 2.005941 2.517316 0.642016 5 6 0 0.849017 2.747865 -0.217596 6 6 0 -0.020632 1.755792 -0.520429 7 1 0 3.581752 -0.193245 2.114409 8 1 0 -0.528250 -0.351475 -0.286119 9 1 0 1.445568 -0.872858 1.141276 10 6 0 3.384058 0.827347 1.811799 11 6 0 2.925928 3.509030 0.849149 12 1 0 0.709683 3.760143 -0.598108 13 1 0 -0.891751 1.927263 -1.148994 14 1 0 3.673779 3.488124 1.634326 15 8 0 4.547838 2.594763 -0.127179 16 8 0 4.531359 0.098244 -0.898718 17 16 0 4.802231 1.171084 0.000614 18 1 0 3.966265 1.546781 2.375641 19 1 0 2.889333 4.451090 0.315588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354035 0.000000 3 C 2.457487 1.460571 0.000000 4 C 2.849543 2.498059 1.460286 0.000000 5 C 2.429946 2.823560 2.503904 1.459643 0.000000 6 C 1.448620 2.437515 2.861490 2.457274 1.353590 7 H 4.044967 2.698914 2.146848 3.463851 4.642867 8 H 1.090112 2.136630 3.457643 3.938721 3.392266 9 H 2.134537 1.089599 2.183441 3.472256 3.913060 10 C 3.696432 2.460993 1.374330 2.474590 3.772700 11 C 4.214454 3.761379 2.462905 1.368494 2.455784 12 H 3.433299 3.913766 3.476349 2.182387 1.090372 13 H 2.180863 3.397219 3.948276 3.457239 2.138028 14 H 4.924053 4.218487 2.779000 2.169984 3.457872 15 O 4.867792 4.196810 3.002444 2.656859 3.703092 16 O 4.435894 3.663941 3.252335 3.821454 4.587381 17 S 4.667436 3.762430 2.810985 3.169066 4.261661 18 H 4.604379 3.445769 2.162529 2.791105 4.229033 19 H 4.862298 4.633494 3.452345 2.150911 2.710748 6 7 8 9 10 6 C 0.000000 7 H 4.870143 0.000000 8 H 2.180173 4.762320 0.000000 9 H 3.438140 2.443797 2.491035 0.000000 10 C 4.230037 1.082711 4.593151 2.664215 0.000000 11 C 3.692127 3.967092 5.303177 4.634409 2.885827 12 H 2.134670 5.588900 4.305256 5.003168 4.643407 13 H 1.087816 5.929467 2.463602 4.306864 5.315887 14 H 4.614392 3.713681 6.007302 4.922011 2.682382 15 O 4.661484 3.705540 5.871308 4.822598 2.870154 16 O 4.859135 3.172641 5.116364 3.824490 3.032292 17 S 4.886039 2.796264 5.551075 4.092187 2.325889 18 H 4.932166 1.801050 5.557789 3.705702 1.083729 19 H 4.053573 5.028424 5.925079 5.577692 3.951571 11 12 13 14 15 11 C 0.000000 12 H 2.658826 0.000000 13 H 4.590124 2.495500 0.000000 14 H 1.084537 3.720702 5.570209 0.000000 15 O 2.102306 4.038727 5.574836 2.159855 0.000000 16 O 4.155227 5.301423 5.728706 4.317759 2.613073 17 S 3.115528 4.879615 5.857887 3.051409 1.451864 18 H 2.694977 4.934317 6.013996 2.098550 2.774996 19 H 1.083284 2.462341 4.776118 1.811554 2.528365 16 17 18 19 16 O 0.000000 17 S 1.425888 0.000000 18 H 3.624778 2.545730 0.000000 19 H 4.808125 3.810096 3.720029 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170414 -0.231193 2 6 0 -1.428441 -1.401693 0.541619 3 6 0 -0.489813 -0.335307 0.880830 4 6 0 -0.762429 0.998513 0.352586 5 6 0 -1.935195 1.173916 -0.498537 6 6 0 -2.778256 0.149579 -0.767211 7 1 0 0.909626 -1.627865 1.870688 8 1 0 -3.220309 -1.965426 -0.476519 9 1 0 -1.216088 -2.393583 0.939473 10 6 0 0.678296 -0.621194 1.546092 11 6 0 0.129891 2.021652 0.525006 12 1 0 -2.108814 2.172109 -0.901500 13 1 0 -3.661033 0.279982 -1.389340 14 1 0 0.886724 2.041874 1.301546 15 8 0 1.767321 1.132156 -0.448294 16 8 0 1.816548 -1.381763 -1.159589 17 16 0 2.065369 -0.279882 -0.289473 18 1 0 1.245078 0.128570 2.085613 19 1 0 0.059346 2.948991 -0.030486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574879 0.8107859 0.6889651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.754462648848 -2.211762374442 -0.436890531595 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 -2.699361887110 -2.648816390320 1.023510856204 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 -0.925612528339 -0.633637563240 1.664527870029 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.440781375482 1.886916833822 0.666291500674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.656988426802 2.218380616292 -0.942098548071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250143039839 0.282662828316 -1.449817902471 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 H7 Shell 7 S 6 bf 25 - 25 1.718944705705 -3.076218433769 3.535087079293 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 26 - 26 -6.085501582971 -3.714116187593 -0.900490537210 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 H9 Shell 9 S 6 bf 27 - 27 -2.298072589824 -4.523215738091 1.775346848946 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 C10 Shell 10 SP 6 bf 28 - 31 1.281794518819 -1.173885852799 2.921689604091 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 C11 Shell 11 SP 6 bf 32 - 35 0.245458791338 3.820369389815 0.992117247278 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 H12 Shell 12 S 6 bf 36 - 36 -3.985080226771 4.104692069078 -1.703588188412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -6.918349748555 0.529089291975 -2.625471313796 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.675666119009 3.858582093153 2.459565095902 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 O15 Shell 15 SP 6 bf 39 - 42 3.339752085682 2.139464867128 -0.847152505640 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 O16 Shell 16 SP 6 bf 43 - 46 3.432778742327 -2.611153352721 -2.191306470495 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 S17 Shell 17 SPD 6 bf 47 - 55 3.902982659460 -0.528901020934 -0.547023966920 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 H18 Shell 18 S 6 bf 56 - 56 2.352856845919 0.242961153800 3.941236811495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.112146879636 5.572785046458 -0.057611093238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0670469224 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:\Labs Year 3\Transition States\Exercise 3\DA EXO TS.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) = -0.540823294403E-02 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.78D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.30D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 Alpha occ. eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 Alpha occ. eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28454 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30517 0.33595 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09743 -1.08153 -1.01588 -0.98975 1 1 C 1S 0.01745 0.28017 -0.16942 0.37495 -0.15783 2 1PX 0.00948 0.07616 -0.03875 0.01540 -0.08765 3 1PY 0.00541 0.07245 -0.03901 0.06646 0.07893 4 1PZ 0.00376 0.03008 -0.01486 -0.00703 -0.07872 5 2 C 1S 0.03678 0.30296 -0.16236 0.15008 -0.36703 6 1PX 0.01454 -0.00719 0.01902 -0.15419 -0.04010 7 1PY 0.01570 0.10459 -0.04558 -0.00646 -0.01963 8 1PZ 0.00064 -0.03302 0.02466 -0.09604 -0.01964 9 3 C 1S 0.09723 0.38043 -0.12679 -0.27190 -0.31010 10 1PX 0.03425 -0.03685 0.04717 -0.15041 -0.04021 11 1PY 0.00677 0.03573 0.01150 -0.08262 0.18560 12 1PZ -0.00918 -0.04394 0.02571 -0.06007 -0.06058 13 4 C 1S 0.06819 0.38381 -0.10971 -0.27904 0.29192 14 1PX 0.02353 -0.01062 0.04874 -0.16611 -0.03747 15 1PY -0.01772 -0.05940 0.03624 -0.04587 0.19157 16 1PZ 0.00481 -0.00589 0.01390 -0.08307 -0.08861 17 5 C 1S 0.02355 0.30724 -0.15152 0.14472 0.38243 18 1PX 0.01037 0.03224 0.00482 -0.13186 0.03099 19 1PY -0.00767 -0.09033 0.05330 -0.10971 0.01345 20 1PZ 0.00674 0.04648 -0.01385 -0.05442 0.01744 21 6 C 1S 0.01505 0.27692 -0.16408 0.36619 0.17687 22 1PX 0.00851 0.09258 -0.04630 0.03895 0.04934 23 1PY -0.00031 -0.00297 0.00637 -0.04775 0.13494 24 1PZ 0.00494 0.06171 -0.03273 0.03949 -0.00470 25 7 H 1S 0.03501 0.05692 -0.01690 -0.10546 -0.14022 26 8 H 1S 0.00366 0.08044 -0.05202 0.14335 -0.06405 27 9 H 1S 0.01326 0.09188 -0.05034 0.03758 -0.16768 28 10 C 1S 0.09884 0.18258 -0.02663 -0.30853 -0.30698 29 1PX 0.00116 -0.08342 0.03500 0.07193 0.09608 30 1PY 0.01572 0.03648 0.01516 -0.05437 0.02746 31 1PZ -0.04585 -0.04851 0.01270 0.04136 0.04128 32 11 C 1S 0.04407 0.20569 -0.00359 -0.33862 0.31388 33 1PX 0.00053 -0.05322 0.03965 0.04416 -0.08904 34 1PY -0.02949 -0.08541 0.00443 0.08565 -0.03162 35 1PZ -0.00119 -0.00999 0.00107 -0.01452 -0.04011 36 12 H 1S 0.00664 0.09597 -0.04542 0.03474 0.17746 37 13 H 1S 0.00299 0.07872 -0.04977 0.13845 0.07092 38 14 H 1S 0.02619 0.08191 0.01765 -0.15048 0.09579 39 15 O 1S 0.39511 0.16928 0.59367 0.15451 0.03073 40 1PX 0.02481 -0.01494 0.04284 0.05881 -0.02202 41 1PY -0.23576 -0.03174 -0.17858 -0.06515 0.01470 42 1PZ 0.00733 0.03343 0.04018 -0.03091 0.00264 43 16 O 1S 0.47510 -0.28196 -0.47887 -0.02386 0.05897 44 1PX 0.02963 -0.02668 -0.03272 0.00837 0.00905 45 1PY 0.22472 -0.07525 -0.09046 0.00981 0.01409 46 1PZ 0.14921 -0.05988 -0.10121 -0.01354 -0.00149 47 17 S 1S 0.62510 -0.05901 0.05843 0.03924 -0.00588 48 1PX -0.12202 -0.02335 -0.01391 0.03446 0.01737 49 1PY 0.01090 0.16723 0.42110 0.08149 -0.00050 50 1PZ -0.18345 0.09990 0.09859 -0.05415 -0.04742 51 1D 0 -0.02553 -0.00856 -0.03377 -0.01126 -0.00118 52 1D+1 0.01123 -0.00768 -0.00705 0.00484 0.00460 53 1D-1 0.04969 -0.02976 -0.05364 -0.00610 0.00755 54 1D+2 -0.08185 0.00792 -0.02466 -0.01971 -0.00525 55 1D-2 -0.00385 -0.01391 -0.03385 -0.00481 -0.00161 56 18 H 1S 0.04545 0.07303 0.00804 -0.13940 -0.09550 57 19 H 1S 0.01079 0.06886 -0.00172 -0.11767 0.14623 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74642 -0.71334 1 1 C 1S 0.30196 0.27561 0.10352 -0.14671 0.19186 2 1PX 0.08453 -0.16798 -0.14107 0.00150 -0.04894 3 1PY -0.14293 0.05070 0.14542 0.10897 -0.12682 4 1PZ 0.09583 -0.12556 -0.13068 -0.02709 0.00520 5 2 C 1S 0.28023 -0.19863 -0.29887 0.04883 -0.12708 6 1PX -0.16270 -0.12113 -0.01988 0.15539 -0.18490 7 1PY -0.05307 -0.07504 0.18799 0.06591 -0.06195 8 1PZ -0.08804 -0.06443 -0.06082 0.09161 -0.09877 9 3 C 1S -0.13623 -0.18332 0.20351 0.16186 -0.13088 10 1PX -0.14823 0.22233 -0.01390 -0.04679 0.09442 11 1PY 0.01981 -0.00045 0.30603 -0.09983 0.13128 12 1PZ -0.08511 0.12751 -0.08085 0.02863 0.05398 13 4 C 1S 0.10874 -0.19997 0.21739 -0.14596 0.16047 14 1PX 0.13709 0.17437 0.10152 0.08213 -0.11975 15 1PY 0.14115 0.14439 -0.25717 -0.06351 0.03450 16 1PZ 0.04174 0.06555 0.14593 0.06738 -0.08924 17 5 C 1S -0.30086 -0.17136 -0.28632 -0.07355 0.10649 18 1PX 0.13930 -0.14444 0.05280 -0.15100 0.18575 19 1PY 0.06890 -0.04310 -0.17300 -0.07637 0.08884 20 1PZ 0.07017 -0.08822 0.08596 -0.08113 0.10140 21 6 C 1S -0.26355 0.30227 0.10907 0.16771 -0.18836 22 1PX -0.03389 -0.11960 -0.06553 -0.05355 0.07103 23 1PY -0.20569 -0.15389 -0.22697 0.06311 -0.09173 24 1PZ 0.03407 -0.03769 0.02129 -0.05286 0.07419 25 7 H 1S -0.14837 0.15598 -0.17929 -0.06045 0.15028 26 8 H 1S 0.15057 0.18165 0.05577 -0.11078 0.16357 27 9 H 1S 0.11609 -0.07447 -0.25270 0.02445 -0.06671 28 10 C 1S -0.33194 0.31802 -0.16508 -0.09029 0.23978 29 1PX 0.02962 0.09545 -0.07800 -0.16671 0.10619 30 1PY 0.00324 0.02332 0.14306 -0.01665 0.00494 31 1PZ 0.01045 0.05886 -0.08021 -0.02333 0.13807 32 11 C 1S 0.36733 0.27440 -0.15000 0.12055 -0.20916 33 1PX -0.01719 0.09136 -0.02583 0.14442 -0.10423 34 1PY -0.00267 0.05760 -0.17512 0.07418 -0.11820 35 1PZ -0.00294 0.05002 0.04929 0.02344 -0.07167 36 12 H 1S -0.12570 -0.06552 -0.24985 -0.04262 0.05753 37 13 H 1S -0.12721 0.19356 0.05817 0.12446 -0.15394 38 14 H 1S 0.15470 0.19280 -0.06940 0.12465 -0.16437 39 15 O 1S 0.05739 -0.05194 -0.03173 0.41808 0.29714 40 1PX -0.03529 -0.04914 0.00436 -0.07436 -0.01828 41 1PY 0.03724 0.03400 -0.03260 0.25318 0.15713 42 1PZ 0.00900 0.05789 -0.01114 -0.02172 -0.04147 43 16 O 1S 0.06572 -0.01842 -0.00147 0.40033 0.31360 44 1PX 0.00669 -0.00849 -0.00028 -0.03165 -0.03590 45 1PY 0.00565 -0.00716 0.00765 -0.14180 -0.15203 46 1PZ -0.01139 0.02217 -0.01042 -0.13657 -0.11196 47 17 S 1S -0.04027 0.03294 -0.00677 -0.41638 -0.31009 48 1PX 0.01672 -0.03056 -0.00519 -0.01564 -0.02094 49 1PY 0.00275 -0.03440 0.01496 -0.00275 -0.00060 50 1PZ -0.05380 0.07897 -0.02592 -0.08779 -0.00338 51 1D 0 -0.00178 0.00711 -0.00204 -0.00189 0.00133 52 1D+1 0.00519 -0.00551 0.00103 0.00489 -0.00107 53 1D-1 0.00822 0.00404 0.00034 0.01274 -0.00116 54 1D+2 -0.00408 0.01052 0.00028 -0.00764 -0.00642 55 1D-2 -0.00227 0.00062 -0.00224 -0.00005 0.00125 56 18 H 1S -0.13514 0.20959 -0.07435 -0.10494 0.18004 57 19 H 1S 0.16780 0.13578 -0.17390 0.08551 -0.13450 11 12 13 14 15 O O O O O Eigenvalues -- -0.63299 -0.61059 -0.59126 -0.56411 -0.54224 1 1 C 1S -0.03722 -0.02566 0.18474 0.01444 -0.02112 2 1PX 0.25920 0.12179 -0.10281 -0.04063 -0.13826 3 1PY 0.22770 -0.24825 -0.12720 -0.01210 -0.11627 4 1PZ 0.11132 0.14857 -0.04247 0.07596 -0.02678 5 2 C 1S -0.00627 0.07846 -0.18113 -0.00675 -0.00801 6 1PX -0.11165 -0.19930 -0.05123 -0.07860 0.04863 7 1PY 0.22492 -0.20037 0.18739 0.05312 -0.05423 8 1PZ -0.12776 -0.07258 -0.10232 0.08090 0.08933 9 3 C 1S -0.10235 -0.02699 0.20187 0.05873 0.02348 10 1PX -0.15134 0.08172 0.16014 -0.10862 -0.12597 11 1PY 0.05271 0.27298 -0.03036 0.07550 0.08724 12 1PZ -0.09879 -0.01184 0.05970 0.20844 -0.02663 13 4 C 1S -0.09190 -0.02703 -0.21224 -0.01094 0.06888 14 1PX -0.11656 0.17178 -0.10933 -0.11291 -0.09381 15 1PY -0.15448 -0.16604 -0.14010 0.01975 -0.13593 16 1PZ -0.02321 0.17021 -0.05946 0.21453 0.02857 17 5 C 1S -0.00554 0.08364 0.17285 0.01101 0.01845 18 1PX -0.00729 -0.23839 -0.00764 -0.08587 0.03997 19 1PY -0.27420 0.02786 0.20119 0.05566 0.01559 20 1PZ 0.07683 -0.16300 -0.07587 0.05895 0.05479 21 6 C 1S -0.03863 -0.03061 -0.19098 -0.01714 -0.01861 22 1PX 0.30358 0.01623 0.14036 -0.03994 -0.10128 23 1PY 0.00749 0.30611 -0.03167 0.03896 0.03077 24 1PZ 0.20138 -0.07348 0.09181 0.05573 -0.04727 25 7 H 1S 0.07798 -0.21218 -0.17337 -0.02490 0.06887 26 8 H 1S -0.25522 0.03179 0.21011 0.02045 0.12014 27 9 H 1S -0.17611 0.10697 -0.24337 -0.02867 0.06264 28 10 C 1S 0.06818 -0.05977 -0.02751 0.04059 -0.01652 29 1PX 0.25317 0.06648 -0.26007 -0.09838 0.07587 30 1PY 0.02623 0.32437 0.11963 0.11906 -0.06323 31 1PZ 0.14561 -0.01998 -0.21408 0.22720 0.09517 32 11 C 1S 0.06472 -0.05329 0.01698 0.04903 -0.03262 33 1PX 0.22169 0.17246 0.20535 -0.07214 0.13478 34 1PY 0.15026 -0.20803 0.29047 0.13102 -0.00044 35 1PZ 0.09525 0.21599 -0.01002 0.19804 0.06724 36 12 H 1S -0.18349 0.11597 0.24064 0.03712 -0.00025 37 13 H 1S -0.25334 0.02631 -0.21259 -0.00561 0.07166 38 14 H 1S 0.19349 0.16453 0.10390 0.08839 0.09175 39 15 O 1S 0.01549 -0.02772 0.00338 -0.09499 0.27023 40 1PX -0.02268 -0.07661 -0.04032 0.45807 0.05691 41 1PY 0.06266 -0.00549 0.04562 -0.12531 0.48177 42 1PZ 0.09603 0.13700 0.01605 -0.15931 -0.00967 43 16 O 1S 0.00673 0.05625 -0.05075 0.08546 -0.25818 44 1PX 0.00313 -0.04405 -0.01656 0.29448 0.30354 45 1PY -0.02289 -0.05170 0.05087 0.00575 0.20691 46 1PZ 0.04027 0.00121 0.03806 -0.26850 0.35888 47 17 S 1S 0.03078 -0.00738 0.01934 -0.00649 0.07338 48 1PX 0.00188 -0.06354 -0.04090 0.39710 0.22148 49 1PY -0.03510 0.00451 -0.02778 0.18234 -0.30997 50 1PZ 0.08731 0.08974 -0.00880 -0.21476 -0.00541 51 1D 0 0.00269 -0.00280 0.00173 0.01156 0.01566 52 1D+1 -0.00336 -0.00290 0.00069 -0.01493 -0.01172 53 1D-1 0.01246 0.01549 0.00858 -0.01635 0.06064 54 1D+2 0.00077 0.00394 0.00912 -0.03264 -0.01033 55 1D-2 0.00189 -0.00698 0.00374 0.00080 0.02738 56 18 H 1S 0.18848 0.14153 -0.11896 0.11837 0.02540 57 19 H 1S 0.07237 -0.22060 0.18054 0.03606 -0.04288 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52713 -0.51715 -0.51030 -0.49622 1 1 C 1S -0.02185 0.03189 0.05406 -0.04942 0.00715 2 1PX -0.17879 0.23996 0.09806 0.12993 -0.09931 3 1PY -0.04136 0.11240 0.13239 0.02546 0.33997 4 1PZ -0.10203 0.12751 0.00207 0.02961 -0.01316 5 2 C 1S 0.02372 0.05972 -0.02723 0.05489 0.06996 6 1PX 0.18493 -0.11658 -0.03906 -0.06136 0.08346 7 1PY 0.06872 0.40577 0.02056 -0.12814 -0.03320 8 1PZ 0.10015 -0.17752 -0.07199 -0.05215 0.21985 9 3 C 1S 0.03924 0.04623 -0.03072 0.01776 -0.04977 10 1PX -0.21359 -0.15746 0.19026 0.15542 -0.01939 11 1PY -0.03507 -0.03180 -0.13943 0.07392 -0.14784 12 1PZ -0.14797 -0.08094 0.08453 0.01869 0.20636 13 4 C 1S 0.02348 -0.04400 -0.02537 -0.01001 -0.05469 14 1PX -0.17799 0.17290 0.15887 -0.01737 -0.13874 15 1PY -0.12341 0.06524 0.24177 -0.02042 0.22698 16 1PZ -0.05123 0.06961 0.03781 -0.13010 0.01351 17 5 C 1S 0.01952 -0.06583 0.01690 -0.06874 0.04240 18 1PX 0.14715 -0.06060 -0.08313 0.07900 0.08197 19 1PY 0.17212 0.40626 -0.01131 -0.10207 0.18462 20 1PZ 0.06752 -0.17334 -0.05850 0.00135 0.14731 21 6 C 1S -0.03620 -0.03055 0.01373 0.05909 0.02613 22 1PX -0.20448 -0.23925 0.18044 -0.03929 -0.03067 23 1PY -0.11150 -0.06658 -0.04205 0.00148 -0.28750 24 1PZ -0.09220 -0.14975 0.11799 -0.08921 0.20257 25 7 H 1S 0.00481 0.02786 0.00625 -0.28414 -0.27256 26 8 H 1S 0.11432 -0.17795 -0.09171 -0.11130 -0.13536 27 9 H 1S 0.02146 -0.29550 -0.05253 0.08179 0.12638 28 10 C 1S -0.06372 0.02050 -0.01739 0.02968 -0.02584 29 1PX 0.20488 0.13083 -0.18697 -0.00459 -0.06022 30 1PY 0.00223 0.02117 -0.13488 0.43015 0.39009 31 1PZ 0.02491 0.09371 -0.20408 -0.08192 0.05969 32 11 C 1S -0.02743 -0.02142 0.01521 -0.03222 -0.04345 33 1PX 0.13827 -0.10998 -0.10610 -0.15879 0.01831 34 1PY 0.10641 -0.08586 -0.26463 0.25731 -0.12915 35 1PZ 0.09408 -0.08822 0.07967 -0.37974 0.16307 36 12 H 1S 0.09206 0.29310 0.02077 -0.10810 0.09910 37 13 H 1S 0.13007 0.17895 -0.15500 0.09477 -0.07935 38 14 H 1S 0.12431 -0.11253 -0.01177 -0.27503 0.09275 39 15 O 1S -0.08578 0.05091 0.05645 0.05394 0.03590 40 1PX 0.12496 -0.02916 0.23394 0.11612 -0.12709 41 1PY -0.12773 0.06872 0.09102 0.10271 0.05878 42 1PZ 0.40042 -0.05078 0.28465 0.05824 0.02352 43 16 O 1S 0.20921 -0.04077 0.06771 0.02802 -0.06073 44 1PX -0.03635 0.03017 0.24937 0.14171 -0.10626 45 1PY -0.37231 0.03582 -0.27005 -0.14124 0.12734 46 1PZ 0.02260 0.05641 0.17362 0.10465 0.08096 47 17 S 1S 0.07596 -0.00164 0.08322 0.05304 -0.02537 48 1PX 0.04411 0.00858 0.24912 0.12883 -0.11611 49 1PY 0.07895 -0.05549 -0.06374 -0.05511 -0.05345 50 1PZ 0.34118 -0.00650 0.24237 0.13889 -0.02360 51 1D 0 -0.04886 0.00613 -0.04643 -0.01247 0.00824 52 1D+1 -0.01745 0.00048 -0.03377 -0.02089 0.01476 53 1D-1 0.01024 0.00270 0.02955 0.00891 0.02579 54 1D+2 -0.04063 0.00250 -0.05446 -0.01563 0.00856 55 1D-2 -0.00593 0.00169 0.00111 0.00288 0.00702 56 18 H 1S 0.07311 0.09728 -0.20777 0.17858 0.18935 57 19 H 1S 0.01210 -0.01740 -0.18831 0.29788 -0.17234 21 22 23 24 25 O O O O O Eigenvalues -- -0.47864 -0.45413 -0.43962 -0.43349 -0.42444 1 1 C 1S -0.00160 -0.03050 -0.00687 0.01487 0.00819 2 1PX -0.11088 0.28671 -0.07772 -0.02777 -0.05017 3 1PY -0.03919 0.07530 0.01450 0.31426 0.07624 4 1PZ 0.32500 0.08937 0.24455 -0.01831 0.02497 5 2 C 1S -0.02775 -0.00487 -0.00719 -0.01801 -0.00693 6 1PX -0.25205 -0.22481 -0.18213 -0.06693 -0.02080 7 1PY 0.09031 -0.15400 0.06904 -0.30215 -0.05370 8 1PZ 0.17324 -0.21063 0.14172 0.10395 0.06665 9 3 C 1S 0.02292 -0.05791 -0.00773 0.00234 0.01045 10 1PX -0.08800 0.26413 0.00411 0.03827 -0.01315 11 1PY 0.08961 0.09177 -0.01445 0.34546 0.09008 12 1PZ 0.21223 0.04243 0.10915 -0.05572 -0.02375 13 4 C 1S 0.02275 0.06337 0.00121 0.01130 0.01116 14 1PX -0.14881 -0.27717 -0.01807 0.11973 0.10690 15 1PY 0.06824 -0.04886 -0.01570 -0.28995 -0.06173 16 1PZ 0.27281 -0.08619 -0.15321 0.15421 0.04633 17 5 C 1S -0.03337 0.00304 0.00502 -0.01065 -0.01873 18 1PX -0.22470 0.26384 0.03532 -0.10723 -0.08854 19 1PY -0.01651 0.07981 -0.01449 0.25282 0.05087 20 1PZ 0.25856 0.18739 0.11845 -0.09267 -0.05121 21 6 C 1S 0.00547 0.02911 0.00097 0.01795 0.00650 22 1PX -0.19345 -0.25693 -0.16001 0.03891 0.02854 23 1PY 0.20752 -0.09993 0.06976 -0.25513 -0.03224 24 1PZ 0.22889 -0.15158 0.08876 0.17801 0.08659 25 7 H 1S 0.05070 0.04582 0.02561 0.13927 0.04933 26 8 H 1S 0.01971 -0.23740 -0.01801 -0.17214 -0.02065 27 9 H 1S -0.06662 0.01352 -0.04333 0.24696 0.05695 28 10 C 1S -0.01308 0.05464 0.01166 -0.02089 -0.01033 29 1PX -0.09831 -0.16780 -0.10501 0.05116 0.02999 30 1PY -0.10077 -0.11995 -0.04649 -0.17565 -0.06267 31 1PZ 0.01515 -0.19132 0.02731 -0.00395 0.00903 32 11 C 1S 0.00250 -0.03781 -0.02898 -0.02391 -0.01984 33 1PX -0.18275 0.15904 0.14590 0.05420 -0.04850 34 1PY 0.14404 0.09817 -0.07614 0.13267 0.01226 35 1PZ -0.00682 0.21909 -0.17680 -0.08364 -0.15171 36 12 H 1S -0.07572 -0.03096 -0.05093 0.24636 0.06152 37 13 H 1S 0.04217 0.24987 0.07409 -0.12856 -0.06256 38 14 H 1S -0.11070 0.18913 -0.02587 -0.05155 -0.11263 39 15 O 1S 0.04374 -0.00133 -0.04446 -0.00838 -0.00585 40 1PX -0.01541 0.14065 -0.46445 -0.11502 0.32834 41 1PY -0.02689 0.04928 -0.08816 -0.08707 0.26535 42 1PZ 0.03702 0.00652 0.34551 -0.13023 0.51019 43 16 O 1S -0.00495 -0.00506 0.01093 0.01009 0.00141 44 1PX -0.26797 -0.10807 0.47258 0.13514 -0.32095 45 1PY -0.14360 0.07510 0.11353 -0.15204 0.45496 46 1PZ 0.29535 -0.04231 -0.29315 0.03734 -0.28736 47 17 S 1S 0.00176 -0.01400 0.02032 0.01520 0.00920 48 1PX -0.15962 -0.01872 0.05217 0.01904 0.00135 49 1PY -0.07429 0.01694 0.04478 -0.01180 0.07677 50 1PZ 0.14033 -0.02926 -0.01630 0.00646 0.02167 51 1D 0 -0.05229 0.00894 0.03638 -0.01727 0.07014 52 1D+1 0.02178 0.00647 -0.03875 -0.01331 0.02860 53 1D-1 -0.01103 0.00241 0.07582 -0.03901 0.12094 54 1D+2 -0.03278 0.00837 0.02052 -0.00540 0.04012 55 1D-2 0.02980 0.03589 -0.12942 -0.04103 0.10628 56 18 H 1S -0.10198 -0.16633 -0.05059 -0.10168 -0.02814 57 19 H 1S 0.10707 -0.05574 -0.00481 0.12875 0.06978 26 27 28 29 30 O O O O V Eigenvalues -- -0.39984 -0.37825 -0.34187 -0.31060 -0.03545 1 1 C 1S 0.00451 0.00096 0.00160 0.00370 0.00032 2 1PX 0.10431 0.22121 0.05887 0.13544 -0.19449 3 1PY -0.01535 -0.09236 -0.02316 -0.05198 0.08160 4 1PZ -0.09661 -0.35659 -0.08221 -0.18433 0.29672 5 2 C 1S -0.02154 0.00095 -0.00421 -0.01102 -0.00905 6 1PX -0.10371 0.25600 -0.05748 0.15895 0.13979 7 1PY -0.01859 -0.10378 0.01739 -0.07876 -0.07108 8 1PZ 0.06147 -0.37370 0.07638 -0.27843 -0.23022 9 3 C 1S 0.01649 0.01243 0.00865 0.00428 0.01242 10 1PX -0.15765 -0.01313 -0.13219 -0.05227 0.17911 11 1PY 0.11689 0.02554 0.05744 0.01478 -0.04832 12 1PZ 0.35682 -0.01776 0.22659 0.14528 -0.30012 13 4 C 1S 0.01278 0.00727 0.00847 0.00247 0.00355 14 1PX -0.01369 -0.20925 -0.16379 0.11153 0.03902 15 1PY -0.03584 0.09697 0.08315 -0.06940 -0.03798 16 1PZ 0.01105 0.37545 0.25478 -0.17920 -0.05772 17 5 C 1S 0.00058 -0.01734 -0.00361 0.00975 -0.01198 18 1PX 0.20843 -0.19987 0.07457 -0.14285 0.16010 19 1PY -0.07400 0.07101 -0.03702 0.07156 -0.07354 20 1PZ -0.28612 0.22098 -0.12026 0.24806 -0.27247 21 6 C 1S 0.00267 0.00275 0.00184 -0.00173 0.00092 22 1PX 0.21282 -0.00213 0.16259 -0.16616 -0.09774 23 1PY -0.10777 0.01229 -0.06434 0.06285 0.04287 24 1PZ -0.34324 0.04024 -0.24046 0.23770 0.15001 25 7 H 1S 0.05513 0.00596 -0.00527 0.01741 0.00934 26 8 H 1S -0.02955 0.00570 -0.00169 -0.00652 -0.00268 27 9 H 1S 0.00648 0.00875 -0.00157 -0.00518 0.00703 28 10 C 1S -0.03820 0.00161 -0.02783 -0.05739 -0.04042 29 1PX -0.29367 0.01899 -0.01832 -0.28192 -0.21116 30 1PY -0.04302 0.00255 -0.02823 -0.00191 0.01413 31 1PZ 0.38780 0.01218 -0.03809 0.39124 0.30780 32 11 C 1S -0.00846 -0.02842 -0.02557 0.01564 -0.03003 33 1PX 0.01661 -0.21290 -0.10187 0.24976 -0.32549 34 1PY 0.02218 0.14220 0.05452 -0.16373 0.20236 35 1PZ -0.03387 0.10896 0.07686 -0.25106 0.33641 36 12 H 1S 0.00689 0.00641 -0.00269 0.00189 0.00494 37 13 H 1S 0.01175 -0.01743 -0.00074 0.00584 -0.00293 38 14 H 1S -0.01372 -0.08128 -0.03801 0.01152 -0.01292 39 15 O 1S -0.01920 0.04052 0.03104 -0.05294 0.04930 40 1PX -0.04158 -0.20490 -0.26783 -0.04649 -0.20268 41 1PY -0.17954 -0.09008 0.29799 0.10157 0.02072 42 1PZ 0.25914 0.25058 -0.12125 -0.05757 0.10055 43 16 O 1S -0.02273 -0.01578 0.01666 0.00309 -0.01202 44 1PX -0.05382 0.20834 -0.11635 -0.22863 -0.11341 45 1PY 0.02662 0.14317 -0.12503 -0.15788 -0.02194 46 1PZ 0.29379 -0.00877 -0.38176 -0.00856 -0.01172 47 17 S 1S -0.12827 -0.12422 0.40071 0.22258 0.06947 48 1PX -0.05687 -0.10192 0.09575 0.19468 0.18839 49 1PY 0.01829 -0.02368 -0.07430 0.03707 -0.05019 50 1PZ -0.07170 -0.01450 0.26005 0.00761 -0.01104 51 1D 0 -0.08085 -0.00546 0.11063 0.00081 -0.01034 52 1D+1 0.02487 -0.01595 0.00133 0.03540 0.03050 53 1D-1 0.07692 0.08474 -0.10809 -0.06425 0.00143 54 1D+2 -0.11436 -0.04966 0.22873 0.08429 0.05579 55 1D-2 -0.00824 -0.06141 -0.01251 0.02906 -0.02792 56 18 H 1S -0.02404 0.00908 -0.06035 0.00566 0.03856 57 19 H 1S 0.02587 0.05526 0.00127 -0.01471 -0.00340 31 32 33 34 35 V V V V V Eigenvalues -- -0.00815 0.02267 0.03183 0.04513 0.09322 1 1 C 1S 0.00100 -0.00008 -0.00205 0.00243 0.00571 2 1PX -0.02235 0.10050 0.14842 -0.21044 -0.18654 3 1PY 0.01024 -0.04330 -0.06151 0.08922 0.08116 4 1PZ 0.03398 -0.14848 -0.23552 0.32160 0.29077 5 2 C 1S 0.00662 -0.00194 -0.00828 -0.00244 -0.00426 6 1PX -0.05896 -0.01774 -0.25221 0.11393 0.18817 7 1PY 0.03440 0.00242 0.08469 -0.04850 -0.07526 8 1PZ 0.10446 0.02271 0.36244 -0.17594 -0.28373 9 3 C 1S 0.00387 0.02482 0.00339 -0.02127 0.03623 10 1PX 0.14023 -0.11868 0.15316 0.10768 -0.19545 11 1PY -0.05260 0.05463 -0.05227 -0.06367 0.10307 12 1PZ -0.18646 0.21941 -0.28404 -0.17775 0.33796 13 4 C 1S 0.00758 -0.01524 -0.00807 0.02062 -0.03408 14 1PX -0.12999 0.10283 0.16412 -0.12417 0.19252 15 1PY 0.05629 -0.05378 -0.09450 0.05246 -0.08690 16 1PZ 0.19856 -0.16536 -0.26907 0.21016 -0.32636 17 5 C 1S 0.00197 0.00449 -0.00985 0.00286 0.00324 18 1PX -0.08943 0.06726 -0.26167 -0.09759 -0.19291 19 1PY 0.03870 -0.02718 0.10707 0.04226 0.08334 20 1PZ 0.13856 -0.08672 0.35879 0.15042 0.28937 21 6 C 1S -0.00141 0.00110 -0.00079 -0.00278 -0.00382 22 1PX 0.13519 -0.11990 0.13843 0.19244 0.18870 23 1PY -0.05662 0.04825 -0.06182 -0.08099 -0.07848 24 1PZ -0.20559 0.18163 -0.21105 -0.29351 -0.28907 25 7 H 1S 0.00951 -0.00747 0.00119 -0.01250 0.00426 26 8 H 1S 0.00126 -0.00064 -0.00296 -0.00198 -0.00169 27 9 H 1S -0.00155 -0.00078 0.00301 -0.00167 0.00675 28 10 C 1S 0.05030 0.01459 -0.03756 -0.04603 0.02518 29 1PX 0.09938 0.10394 -0.16912 -0.15397 0.14517 30 1PY 0.00827 -0.00800 0.00565 -0.00338 0.00484 31 1PZ -0.14312 -0.16394 0.22978 0.19293 -0.16364 32 11 C 1S -0.00154 0.01108 -0.00546 0.01870 0.00569 33 1PX 0.10629 -0.07119 -0.21395 0.21111 -0.15279 34 1PY -0.06377 0.04342 0.12395 -0.12111 0.08033 35 1PZ -0.12093 0.08827 0.21761 -0.20408 0.13945 36 12 H 1S -0.00025 -0.00039 0.00187 0.00147 -0.00713 37 13 H 1S 0.00122 0.00094 -0.00420 0.00198 0.00187 38 14 H 1S -0.02333 0.01801 0.00982 0.00287 0.01671 39 15 O 1S -0.01290 0.10004 0.04087 0.02246 0.04720 40 1PX -0.26856 -0.13201 -0.02218 0.08283 -0.00345 41 1PY -0.06696 -0.29547 -0.01160 -0.14225 -0.04262 42 1PZ 0.12897 -0.15773 -0.00539 -0.20529 0.09280 43 16 O 1S 0.00656 0.09225 -0.00051 0.07027 -0.05591 44 1PX -0.30373 -0.15157 0.00938 0.05166 -0.04901 45 1PY -0.03325 0.35072 0.03467 0.22905 -0.06988 46 1PZ 0.17781 0.00524 -0.05489 -0.04825 -0.05539 47 17 S 1S -0.04107 -0.17549 0.02160 -0.07279 0.00052 48 1PX 0.60114 0.42785 -0.02338 -0.01988 0.03214 49 1PY 0.12428 -0.12827 -0.08796 -0.06539 -0.15964 50 1PZ -0.32422 0.43608 0.12926 0.44795 -0.15191 51 1D 0 -0.05869 -0.00701 0.00177 0.01408 -0.02389 52 1D+1 0.03526 0.08705 0.01910 0.05625 -0.02741 53 1D-1 0.01619 0.06048 0.00051 0.04006 -0.06553 54 1D+2 0.02530 -0.12323 0.00473 -0.10655 0.01385 55 1D-2 0.01008 -0.02506 -0.02147 -0.00034 -0.03677 56 18 H 1S 0.04461 -0.02868 0.01937 0.00365 -0.02974 57 19 H 1S 0.01027 -0.00658 -0.01353 0.01737 -0.02417 36 37 38 39 40 V V V V V Eigenvalues -- 0.10418 0.14094 0.14312 0.15868 0.16930 1 1 C 1S 0.00069 0.06625 0.02315 -0.17002 0.16967 2 1PX -0.03537 -0.07479 0.11462 0.04564 -0.16697 3 1PY 0.01571 0.22727 0.06841 -0.33913 0.31227 4 1PZ 0.05115 -0.11631 0.05082 0.12188 -0.19658 5 2 C 1S -0.00215 0.05515 0.17343 -0.11806 -0.14734 6 1PX 0.03379 0.00682 0.30471 -0.10517 -0.28271 7 1PY -0.01608 0.15982 0.29371 -0.16932 -0.15197 8 1PZ -0.05682 -0.03402 0.13267 -0.01895 -0.14181 9 3 C 1S 0.01253 0.11929 -0.14068 0.42707 0.23714 10 1PX -0.05211 -0.04963 0.34563 -0.12264 -0.13711 11 1PY 0.03130 0.46984 0.27458 0.17324 -0.21443 12 1PZ 0.07262 -0.15646 0.12461 -0.15346 -0.04137 13 4 C 1S -0.01696 -0.05867 -0.09470 -0.35228 -0.16147 14 1PX 0.05447 -0.21679 0.33491 0.10565 0.22102 15 1PY -0.02667 0.43052 0.09522 0.33776 -0.00224 16 1PZ -0.11310 -0.24836 0.17334 0.00379 0.15071 17 5 C 1S -0.00249 -0.11006 0.14084 0.12568 0.13902 18 1PX -0.04987 -0.15493 0.30717 0.16245 0.29303 19 1PY 0.02003 0.14361 0.03282 -0.05029 0.14344 20 1PZ 0.06294 -0.15708 0.20630 0.11823 0.15472 21 6 C 1S -0.00117 -0.05684 -0.00979 0.18094 -0.13099 22 1PX 0.03605 -0.03976 0.09454 0.09697 0.03394 23 1PY -0.01507 0.24188 0.10961 -0.30811 0.41387 24 1PZ -0.05723 -0.08439 0.02818 0.15099 -0.09160 25 7 H 1S 0.02149 0.14539 0.05888 0.09319 -0.05112 26 8 H 1S -0.00102 0.05675 0.17097 -0.07459 -0.07713 27 9 H 1S 0.00359 0.18397 0.02554 -0.04310 0.12126 28 10 C 1S -0.00099 0.02891 -0.06468 -0.10261 -0.06588 29 1PX 0.02014 -0.08704 0.13136 0.08401 0.05463 30 1PY -0.01282 0.08907 0.04132 0.01001 -0.07392 31 1PZ -0.03677 -0.02689 0.11083 0.05512 0.01517 32 11 C 1S -0.01123 -0.03453 -0.10069 0.04832 0.02273 33 1PX -0.11109 0.03773 0.14714 0.02468 0.04120 34 1PY 0.05916 0.10101 0.13061 0.04348 0.00123 35 1PZ 0.09816 -0.09238 0.08765 -0.03720 0.04922 36 12 H 1S -0.00299 -0.18690 -0.03177 0.02029 -0.17161 37 13 H 1S -0.00151 -0.10086 0.13687 0.08149 0.04771 38 14 H 1S -0.00360 0.11430 -0.11370 -0.02934 -0.10503 39 15 O 1S -0.16441 0.00125 -0.00063 -0.00076 -0.00078 40 1PX -0.15173 0.00097 0.00122 0.00440 0.00106 41 1PY 0.28842 -0.01021 0.00342 -0.00162 0.00251 42 1PZ -0.14091 -0.00366 -0.00158 -0.00133 0.00138 43 16 O 1S 0.16919 -0.00087 0.00160 -0.00077 -0.00029 44 1PX 0.11600 -0.00400 0.00197 -0.00068 0.00113 45 1PY 0.11623 0.00289 0.00238 -0.00098 -0.00185 46 1PZ 0.29301 -0.00396 0.00040 -0.00252 -0.00006 47 17 S 1S 0.00724 -0.00153 0.00078 0.00155 0.00134 48 1PX -0.01003 0.00642 -0.00206 -0.00262 -0.00351 49 1PY 0.70629 -0.01084 0.00277 -0.00340 0.00226 50 1PZ 0.16346 0.00497 0.00805 0.00221 -0.00164 51 1D 0 0.12322 -0.00579 0.00023 -0.00168 0.00185 52 1D+1 0.03187 0.00079 0.00169 0.00327 0.00198 53 1D-1 0.24964 -0.00288 0.00310 -0.00174 -0.00006 54 1D+2 0.07051 -0.00422 0.00198 -0.00375 -0.00086 55 1D-2 0.14533 -0.00438 -0.00118 -0.00056 0.00201 56 18 H 1S -0.02016 -0.06515 -0.14937 0.00641 0.10038 57 19 H 1S -0.02021 -0.15599 0.04225 -0.12296 0.02149 41 42 43 44 45 V V V V V Eigenvalues -- 0.18169 0.18731 0.19371 0.20682 0.20817 1 1 C 1S 0.23112 -0.15225 0.03367 0.45046 0.02121 2 1PX 0.19454 0.00242 0.32826 0.11329 -0.06961 3 1PY -0.02141 -0.05348 0.13525 -0.12055 0.00660 4 1PZ 0.12873 0.02418 0.17649 0.10382 -0.04812 5 2 C 1S -0.17955 0.02251 -0.27248 -0.21846 0.04196 6 1PX 0.14222 -0.05914 0.15229 0.29250 0.01166 7 1PY -0.17577 -0.07341 -0.04094 -0.10474 0.14864 8 1PZ 0.14897 -0.03271 0.11122 0.21653 -0.03338 9 3 C 1S 0.30725 -0.18694 -0.04018 -0.12105 -0.06477 10 1PX 0.26294 -0.28080 -0.12276 -0.20209 0.06496 11 1PY -0.15394 -0.07100 0.04135 0.04579 0.10536 12 1PZ 0.17089 -0.10915 -0.08079 -0.11632 0.03383 13 4 C 1S 0.26559 0.32864 -0.21265 0.05087 -0.07844 14 1PX -0.05552 0.27134 -0.17393 0.08534 0.13853 15 1PY 0.12097 0.20757 -0.16240 0.07649 0.00130 16 1PZ -0.07731 0.06174 -0.03815 0.01380 0.10787 17 5 C 1S -0.16538 -0.21535 -0.23337 0.22473 0.19183 18 1PX -0.08915 0.10821 0.14522 -0.13041 -0.01702 19 1PY 0.16879 0.15281 0.11907 -0.02862 -0.21900 20 1PZ -0.10989 0.04471 0.05742 -0.07656 0.04986 21 6 C 1S 0.08944 0.24732 -0.00661 -0.26400 -0.21079 22 1PX 0.06589 0.18931 0.28350 -0.03663 -0.08697 23 1PY 0.11809 0.07777 0.15732 -0.06161 -0.10797 24 1PZ 0.01276 0.09391 0.14598 -0.00458 -0.02540 25 7 H 1S -0.15248 -0.01724 0.02443 0.10366 -0.16915 26 8 H 1S -0.04634 0.09863 0.31734 -0.32844 -0.06579 27 9 H 1S -0.10693 -0.07514 0.11397 -0.05022 0.10815 28 10 C 1S -0.21975 0.11696 0.00829 0.04298 -0.11712 29 1PX 0.32486 -0.27313 -0.13145 -0.19521 -0.12413 30 1PY -0.19508 -0.02723 -0.01381 0.07300 -0.32748 31 1PZ 0.18291 -0.18481 -0.09215 -0.13481 -0.10597 32 11 C 1S -0.16202 -0.30284 0.12888 0.01388 -0.13611 33 1PX 0.04110 0.20988 -0.21582 0.13939 -0.23524 34 1PY 0.17274 0.30856 -0.19056 0.05864 0.14364 35 1PZ -0.08115 0.01688 -0.09507 0.10427 -0.30608 36 12 H 1S -0.08350 0.07007 0.11636 -0.18970 0.05223 37 13 H 1S -0.02490 -0.00750 0.31014 0.19348 0.09583 38 14 H 1S 0.17398 0.06999 0.10654 -0.17777 0.42314 39 15 O 1S -0.00220 -0.00057 0.00037 0.00084 -0.00126 40 1PX -0.00796 -0.01169 0.00477 0.00099 -0.00520 41 1PY 0.00205 -0.00323 -0.00012 -0.00119 0.00081 42 1PZ -0.00043 0.00103 -0.00210 0.00018 -0.00326 43 16 O 1S 0.00031 0.00050 -0.00063 -0.00019 -0.00055 44 1PX 0.00340 -0.00278 0.00093 -0.00055 0.00292 45 1PY -0.00157 0.00094 -0.00004 0.00084 -0.00063 46 1PZ -0.00097 0.00207 -0.00100 -0.00061 -0.00186 47 17 S 1S 0.00352 -0.00170 -0.00156 -0.00137 -0.00062 48 1PX -0.01085 0.00883 -0.00007 0.00322 -0.00422 49 1PY 0.00403 0.00200 -0.00270 -0.00100 -0.00160 50 1PZ 0.00389 -0.00381 -0.00129 -0.00078 -0.00019 51 1D 0 0.00600 -0.00261 -0.00169 -0.00329 -0.00208 52 1D+1 0.01024 -0.00237 -0.00162 -0.00382 0.00783 53 1D-1 -0.00156 0.00240 -0.00061 0.00224 -0.00133 54 1D+2 -0.00428 0.00326 0.00088 0.00121 0.00208 55 1D-2 -0.00265 -0.00333 0.00234 -0.00018 -0.00106 56 18 H 1S 0.05914 0.16740 0.11024 0.08812 0.38985 57 19 H 1S -0.06977 -0.00529 -0.01806 0.01891 -0.18510 46 47 48 49 50 V V V V V Eigenvalues -- 0.21283 0.21435 0.21471 0.22320 0.22499 1 1 C 1S -0.04297 0.08890 0.15123 -0.23698 -0.05263 2 1PX 0.00876 -0.02664 -0.15475 0.18165 -0.23496 3 1PY -0.06459 -0.00162 -0.10111 0.21887 -0.20416 4 1PZ 0.02495 -0.01840 -0.07543 0.05982 -0.09842 5 2 C 1S 0.07075 -0.21064 0.09612 -0.12093 0.04982 6 1PX 0.03602 -0.06329 0.02104 -0.13907 -0.09457 7 1PY -0.00699 0.15742 -0.09788 -0.04120 0.19653 8 1PZ 0.02201 -0.08072 0.04342 -0.07732 -0.11315 9 3 C 1S 0.01249 0.12209 -0.05363 0.05867 -0.03712 10 1PX 0.02031 0.01546 -0.01083 -0.04543 0.03675 11 1PY 0.11362 -0.04398 -0.08808 -0.21349 0.01953 12 1PZ -0.00017 0.01883 -0.00920 0.01078 0.01379 13 4 C 1S -0.11412 0.08791 -0.03315 0.15167 0.06260 14 1PX -0.02394 0.02322 0.04290 0.11063 -0.06903 15 1PY 0.02273 0.20926 -0.09910 0.03894 -0.01998 16 1PZ -0.03503 -0.06903 0.08345 0.05715 -0.04281 17 5 C 1S 0.12792 -0.21441 -0.06198 0.29183 -0.03350 18 1PX 0.01944 -0.05468 0.12046 -0.20756 -0.06645 19 1PY 0.22590 -0.37634 0.04014 0.00153 0.22513 20 1PZ -0.04703 0.07741 0.06544 -0.13889 -0.10911 21 6 C 1S 0.14851 -0.16191 0.02933 -0.25587 -0.09325 22 1PX -0.03019 0.00469 0.09717 -0.03484 0.36160 23 1PY -0.03443 0.02076 0.12853 -0.25004 -0.06239 24 1PZ -0.01303 -0.00359 0.02927 0.04826 0.25721 25 7 H 1S 0.04079 0.10763 0.37989 0.18472 -0.30064 26 8 H 1S 0.00307 -0.08912 -0.26962 0.39074 -0.23477 27 9 H 1S -0.07806 0.32900 -0.17864 0.09417 0.18297 28 10 C 1S -0.13447 -0.10033 -0.03233 -0.03390 0.22570 29 1PX -0.08065 0.06212 0.03108 0.06856 0.08647 30 1PY -0.10981 0.06672 0.39537 0.21536 -0.11330 31 1PZ -0.08018 0.01941 0.01528 0.03293 0.11226 32 11 C 1S -0.32240 -0.27078 -0.17245 -0.16194 -0.02741 33 1PX -0.09174 0.10625 -0.24327 0.00848 -0.00079 34 1PY -0.39225 -0.12328 -0.00410 0.08561 -0.04305 35 1PZ 0.13563 0.15409 -0.23651 -0.04551 0.02117 36 12 H 1S -0.30474 0.45735 0.04329 -0.27132 -0.19289 37 13 H 1S -0.13257 0.11578 0.05525 0.20246 0.44754 38 14 H 1S 0.16407 0.02033 0.43278 0.13891 0.02247 39 15 O 1S -0.00285 -0.00204 0.00014 -0.00016 -0.00045 40 1PX 0.00066 -0.00180 -0.00199 -0.00440 -0.00379 41 1PY 0.00227 0.00026 -0.00225 -0.00105 -0.00072 42 1PZ -0.00568 -0.00238 -0.00303 -0.00012 0.00284 43 16 O 1S 0.00000 0.00017 -0.00030 -0.00001 0.00129 44 1PX 0.00204 0.00031 -0.00322 -0.00187 -0.00165 45 1PY -0.00001 0.00020 0.00092 0.00008 0.00029 46 1PZ 0.00016 0.00031 0.00093 0.00086 0.00394 47 17 S 1S -0.00184 -0.00053 -0.00259 -0.00039 0.00116 48 1PX -0.00169 -0.00014 0.00499 0.00234 0.00453 49 1PY -0.00149 0.00047 -0.00457 -0.00033 0.00472 50 1PZ -0.00025 0.00069 -0.00142 -0.00083 -0.00147 51 1D 0 0.00110 0.00296 0.00116 0.00332 0.00222 52 1D+1 0.00426 0.00223 -0.00551 -0.00180 -0.00332 53 1D-1 -0.00070 0.00054 0.00162 0.00139 -0.00156 54 1D+2 0.00752 0.00176 0.00586 0.00172 0.00013 55 1D-2 -0.00057 -0.00317 -0.00947 -0.00642 0.00380 56 18 H 1S 0.21721 -0.01738 -0.29763 -0.16548 -0.16773 57 19 H 1S 0.58583 0.34705 -0.01508 0.03699 0.06170 51 52 53 54 55 V V V V V Eigenvalues -- 0.22677 0.23314 0.28454 0.29398 0.30002 1 1 C 1S 0.04159 0.09342 0.00026 -0.00010 0.00050 2 1PX 0.07999 0.14216 0.00021 -0.00031 0.00029 3 1PY -0.23691 0.05172 -0.00012 -0.00019 -0.00050 4 1PZ 0.11549 0.07869 0.00009 -0.00025 0.00010 5 2 C 1S -0.35458 -0.12955 -0.00018 0.00137 0.00020 6 1PX 0.01075 0.08129 0.00016 -0.00038 0.00115 7 1PY 0.35754 -0.09007 0.00009 0.00134 0.00084 8 1PZ -0.08369 0.07789 0.00071 0.00179 0.00136 9 3 C 1S -0.08241 -0.00731 -0.00134 0.00081 -0.00465 10 1PX -0.00156 -0.19978 -0.00016 0.00922 -0.00387 11 1PY -0.13871 0.05896 0.00030 0.00093 0.00265 12 1PZ 0.03087 -0.15317 -0.00415 -0.00998 -0.00263 13 4 C 1S 0.03132 -0.09649 0.00032 -0.00037 -0.00280 14 1PX 0.04563 0.10036 -0.00182 0.00140 0.00146 15 1PY -0.13439 0.08060 0.00184 -0.00043 -0.00211 16 1PZ 0.07606 0.05043 0.00300 -0.00070 -0.00022 17 5 C 1S 0.05887 0.08118 -0.00019 0.00030 0.00093 18 1PX 0.07731 0.05576 0.00045 0.00032 0.00102 19 1PY 0.18384 -0.10203 -0.00023 -0.00008 0.00029 20 1PZ -0.00220 0.06687 -0.00038 0.00042 0.00107 21 6 C 1S 0.29399 0.02708 0.00010 0.00009 0.00035 22 1PX -0.10249 -0.17356 0.00004 0.00007 -0.00011 23 1PY -0.03661 0.01337 0.00009 -0.00003 0.00006 24 1PZ -0.05869 -0.11881 -0.00011 -0.00014 -0.00051 25 7 H 1S 0.09236 -0.44258 0.00070 0.00304 -0.00267 26 8 H 1S -0.10472 0.05559 -0.00007 -0.00014 -0.00029 27 9 H 1S 0.54481 0.00351 0.00009 -0.00058 0.00023 28 10 C 1S -0.03419 0.49672 0.00251 -0.01532 0.02165 29 1PX -0.01153 0.06917 -0.00425 -0.02666 0.01338 30 1PY 0.09840 -0.07416 0.00280 -0.00332 0.00390 31 1PZ -0.02214 0.15966 -0.00077 0.02031 -0.03084 32 11 C 1S 0.04856 -0.16054 0.00777 -0.00197 -0.00291 33 1PX -0.04132 -0.07897 0.01342 -0.00481 -0.00953 34 1PY 0.06210 -0.05338 -0.00261 0.00314 -0.00071 35 1PZ -0.06618 -0.05617 -0.01232 0.00351 0.00693 36 12 H 1S -0.15898 0.04141 0.00035 0.00000 -0.00032 37 13 H 1S -0.29245 -0.18608 -0.00008 -0.00006 -0.00037 38 14 H 1S 0.03136 0.20881 -0.00228 -0.00069 -0.00206 39 15 O 1S 0.00081 -0.00127 0.06208 0.00323 -0.05329 40 1PX 0.00052 -0.00771 0.08299 -0.04252 0.00652 41 1PY -0.00024 -0.00324 -0.17081 -0.01521 0.15378 42 1PZ -0.00020 0.00428 0.11884 0.03329 -0.01160 43 16 O 1S -0.00032 0.00243 0.06193 0.00273 -0.04891 44 1PX 0.00052 -0.00564 0.10595 -0.07098 -0.04436 45 1PY 0.00031 0.00093 0.06552 -0.01463 -0.11417 46 1PZ -0.00066 0.00869 0.19191 0.05081 -0.06024 47 17 S 1S -0.00099 0.00070 -0.11265 -0.00197 0.07724 48 1PX 0.00001 0.01394 -0.00623 0.04046 -0.02240 49 1PY -0.00076 0.00730 -0.00367 0.00547 0.02706 50 1PZ -0.00009 -0.00517 0.00995 -0.01399 -0.06722 51 1D 0 0.00040 0.00255 0.47454 0.72214 0.23500 52 1D+1 -0.00202 -0.01269 0.42601 -0.50106 0.65134 53 1D-1 0.00155 -0.00170 -0.40734 -0.21841 0.10907 54 1D+2 0.00052 0.00422 0.55114 -0.40295 -0.51207 55 1D-2 -0.00149 0.00483 -0.01009 0.05356 -0.43025 56 18 H 1S -0.02265 -0.38525 -0.00162 0.00435 -0.00679 57 19 H 1S -0.10232 0.10499 -0.00095 -0.00005 0.00050 56 57 V V Eigenvalues -- 0.30517 0.33595 1 1 C 1S 0.00029 -0.00014 2 1PX 0.00025 -0.00016 3 1PY -0.00018 0.00002 4 1PZ 0.00003 -0.00015 5 2 C 1S 0.00013 0.00050 6 1PX 0.00075 -0.00029 7 1PY 0.00034 0.00014 8 1PZ 0.00039 0.00043 9 3 C 1S -0.00221 0.00024 10 1PX -0.00090 0.00078 11 1PY -0.00006 0.00125 12 1PZ -0.00104 -0.00049 13 4 C 1S 0.00064 0.00110 14 1PX 0.00329 -0.00084 15 1PY -0.00131 0.00189 16 1PZ -0.00161 0.00237 17 5 C 1S 0.00058 0.00003 18 1PX -0.00008 0.00006 19 1PY -0.00001 -0.00010 20 1PZ 0.00016 -0.00014 21 6 C 1S -0.00011 -0.00004 22 1PX -0.00028 0.00005 23 1PY -0.00011 -0.00004 24 1PZ 0.00003 -0.00003 25 7 H 1S 0.00525 -0.00064 26 8 H 1S -0.00010 0.00000 27 9 H 1S 0.00014 -0.00050 28 10 C 1S 0.00466 0.00126 29 1PX 0.00424 0.00029 30 1PY 0.01424 0.00005 31 1PZ -0.00886 -0.00032 32 11 C 1S -0.01059 0.00609 33 1PX -0.01767 0.01734 34 1PY 0.00972 -0.00631 35 1PZ 0.01288 -0.01249 36 12 H 1S -0.00044 0.00010 37 13 H 1S -0.00005 0.00002 38 14 H 1S 0.00168 0.00662 39 15 O 1S -0.01363 0.08220 40 1PX -0.13164 0.01004 41 1PY 0.02269 -0.19438 42 1PZ 0.05270 -0.04878 43 16 O 1S -0.01754 -0.10321 44 1PX 0.11230 -0.00867 45 1PY -0.01233 -0.22135 46 1PZ -0.09114 -0.08862 47 17 S 1S 0.02464 0.01351 48 1PX -0.00697 -0.00014 49 1PY -0.00351 -0.20604 50 1PZ -0.01754 -0.06922 51 1D 0 -0.12248 0.35775 52 1D+1 0.32394 0.12163 53 1D-1 -0.34345 0.72158 54 1D+2 -0.34794 0.15014 55 1D-2 0.77253 0.38908 56 18 H 1S -0.00296 -0.00096 57 19 H 1S 0.00107 0.00147 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX -0.04918 0.99536 3 1PY -0.04584 0.04717 1.00992 4 1PZ -0.01860 0.02844 0.00836 0.94449 5 2 C 1S 0.31385 0.40910 -0.07373 0.29126 1.11259 6 1PX -0.40058 -0.13884 0.01093 -0.66941 0.01899 7 1PY 0.09963 0.01391 0.13543 0.21180 -0.05911 8 1PZ -0.28736 -0.67170 0.21099 0.39076 0.02941 9 3 C 1S -0.00160 -0.01289 -0.00770 -0.01149 0.27387 10 1PX 0.00001 0.02423 -0.01152 -0.02005 -0.29709 11 1PY 0.00237 0.01514 0.01181 0.01719 -0.34222 12 1PZ 0.00177 -0.02274 0.00582 0.03949 -0.11709 13 4 C 1S -0.02497 -0.00148 -0.01896 -0.00555 -0.01122 14 1PX 0.01409 -0.04074 0.03365 0.04606 0.00028 15 1PY 0.01090 0.02189 -0.00780 -0.01323 0.01465 16 1PZ 0.00735 0.05341 -0.00945 -0.09704 -0.00787 17 5 C 1S 0.00211 -0.00683 -0.00466 -0.00003 -0.02103 18 1PX -0.00080 0.01130 0.01375 -0.01161 -0.00362 19 1PY 0.01084 -0.01178 0.01921 -0.00495 0.01214 20 1PZ -0.00363 -0.00820 0.01033 0.02532 -0.00651 21 6 C 1S 0.26729 -0.07782 0.43895 -0.17118 0.00153 22 1PX 0.09402 0.14253 0.09020 -0.17222 -0.00815 23 1PY -0.43265 0.09014 -0.52975 0.30440 0.00301 24 1PZ 0.18235 -0.17173 0.30765 0.16810 -0.00491 25 7 H 1S 0.00476 0.00733 0.00024 0.00049 -0.01861 26 8 H 1S 0.57064 -0.51628 -0.58323 -0.17865 -0.02028 27 9 H 1S -0.01514 -0.00912 -0.00467 -0.00854 0.56855 28 10 C 1S 0.02297 0.01425 0.00159 0.03883 -0.02065 29 1PX -0.02731 -0.08976 0.03193 0.06585 0.02484 30 1PY 0.00060 0.00818 -0.00129 -0.00478 0.02121 31 1PZ -0.01014 0.07839 -0.03590 -0.14619 0.00479 32 11 C 1S 0.00401 -0.00258 0.00222 0.00683 0.02065 33 1PX -0.00463 -0.01868 0.00595 0.02891 -0.02387 34 1PY -0.00664 0.01119 -0.00887 -0.01996 -0.02133 35 1PZ -0.00044 0.01544 -0.00683 -0.02507 0.00388 36 12 H 1S 0.04822 -0.00996 0.06791 -0.02659 0.00797 37 13 H 1S -0.01806 0.00108 -0.01916 0.00554 0.03942 38 14 H 1S -0.00223 -0.00558 -0.00038 0.00944 0.00345 39 15 O 1S -0.00009 0.00229 -0.00112 -0.00404 0.00124 40 1PX 0.00040 -0.03479 0.01517 0.05325 -0.00193 41 1PY 0.00045 0.01107 -0.00445 -0.01548 -0.00024 42 1PZ 0.00025 0.01703 -0.00714 -0.02503 -0.00032 43 16 O 1S -0.00005 -0.00248 0.00103 0.00354 0.00017 44 1PX -0.00049 -0.02006 0.00824 0.02960 0.00248 45 1PY -0.00054 -0.01248 0.00505 0.01718 0.00157 46 1PZ 0.00026 -0.00170 0.00098 0.00351 -0.00272 47 17 S 1S 0.00047 0.02375 -0.01009 -0.03485 0.00148 48 1PX 0.00030 0.02634 -0.01096 -0.03993 -0.00451 49 1PY -0.00002 -0.00124 0.00071 0.00258 -0.00120 50 1PZ -0.00053 -0.00302 0.00063 0.00186 0.00605 51 1D 0 -0.00034 -0.00109 0.00029 0.00066 0.00195 52 1D+1 -0.00014 0.00549 -0.00250 -0.00895 -0.00019 53 1D-1 -0.00012 -0.00173 0.00071 0.00230 0.00060 54 1D+2 0.00034 0.01154 -0.00472 -0.01647 -0.00017 55 1D-2 0.00021 -0.00292 0.00139 0.00481 -0.00068 56 18 H 1S -0.00618 -0.00081 -0.00319 -0.01712 0.04962 57 19 H 1S -0.00146 0.00132 -0.00038 -0.00526 -0.00802 6 7 8 9 10 6 1PX 1.01258 7 1PY -0.02671 1.06607 8 1PZ -0.02695 -0.02144 1.05184 9 3 C 1S 0.30209 0.36525 0.10982 1.09040 10 1PX -0.14734 -0.38085 -0.21290 -0.01932 0.90026 11 1PY -0.38085 -0.30245 -0.07758 0.00626 0.01200 12 1PZ -0.23167 -0.09344 0.22319 0.01006 0.04203 13 4 C 1S -0.01236 -0.02570 -0.00303 0.28241 -0.09977 14 1PX 0.00938 -0.01437 -0.00385 0.07473 0.14970 15 1PY 0.01681 0.03036 0.01248 -0.43077 0.09616 16 1PZ -0.01713 -0.01982 0.01435 0.19357 -0.18706 17 5 C 1S 0.00111 -0.01416 0.00538 -0.00902 0.00522 18 1PX -0.09573 0.02499 0.12042 -0.01622 0.00162 19 1PY 0.03008 -0.01051 -0.05939 0.01088 0.01027 20 1PZ 0.11479 -0.05774 -0.19202 -0.01253 0.01139 21 6 C 1S 0.00533 -0.01156 0.00675 -0.02481 0.01501 22 1PX 0.00261 0.00899 0.01597 -0.00836 -0.03237 23 1PY -0.01679 0.01548 -0.02039 0.00871 0.00223 24 1PZ 0.02548 -0.00283 -0.00857 -0.01633 0.06242 25 7 H 1S -0.01214 -0.01788 -0.00423 -0.00419 -0.01309 26 8 H 1S 0.01547 -0.00810 0.01021 0.05088 -0.04609 27 9 H 1S 0.15534 -0.72469 0.29280 -0.01473 0.01849 28 10 C 1S -0.01701 0.00059 -0.00793 0.31184 0.44222 29 1PX 0.00707 0.03172 0.02751 -0.44485 -0.23677 30 1PY 0.00282 0.00104 -0.00146 0.11092 0.11834 31 1PZ 0.02838 0.00697 -0.02900 -0.22922 -0.55287 32 11 C 1S 0.02218 0.02576 0.00317 -0.01057 0.00786 33 1PX -0.00261 -0.03998 -0.04037 0.00710 0.03248 34 1PY -0.03422 -0.01724 0.01380 0.01736 -0.03775 35 1PZ -0.01845 0.01481 0.03558 -0.01637 -0.02198 36 12 H 1S 0.00032 0.00251 -0.00104 0.04045 -0.01134 37 13 H 1S -0.04440 0.01103 -0.03067 0.00656 -0.00518 38 14 H 1S 0.00321 0.00465 0.00016 -0.01533 0.01564 39 15 O 1S -0.00298 0.00373 0.00730 -0.00271 -0.00565 40 1PX 0.00077 -0.00516 -0.00550 0.01790 0.08627 41 1PY -0.00257 0.00038 0.00302 0.00630 -0.01751 42 1PZ 0.00248 -0.00072 -0.00450 -0.00547 -0.03938 43 16 O 1S -0.00031 0.00072 0.00109 -0.00056 0.00425 44 1PX -0.00795 0.00398 0.01409 0.01433 0.06218 45 1PY -0.00422 0.00401 0.00947 -0.00251 0.02505 46 1PZ 0.00903 -0.00710 -0.01843 -0.00247 -0.00632 47 17 S 1S -0.00296 0.00472 0.00833 -0.00047 -0.04779 48 1PX 0.01494 -0.01165 -0.03043 -0.02078 -0.09392 49 1PY 0.00639 -0.00578 -0.01355 0.00126 0.00277 50 1PZ -0.01593 0.01642 0.03704 0.00103 0.00796 51 1D 0 -0.00341 0.00371 0.00857 -0.00275 0.00062 52 1D+1 0.00257 -0.00042 -0.00331 -0.00497 -0.02547 53 1D-1 0.00100 -0.00018 -0.00088 0.00070 0.00376 54 1D+2 -0.00159 0.00055 0.00201 0.00259 -0.01613 55 1D-2 0.00127 -0.00124 -0.00285 0.00139 0.00705 56 18 H 1S 0.05380 0.04204 0.00456 -0.00541 -0.02431 57 19 H 1S -0.00830 -0.01248 -0.00224 0.05131 -0.01674 11 12 13 14 15 11 1PY 0.93290 12 1PZ -0.00699 0.88477 13 4 C 1S 0.44073 -0.15307 1.08719 14 1PX 0.07970 -0.17174 -0.01350 1.00777 15 1PY -0.51104 0.28226 -0.00780 -0.02294 0.98698 16 1PZ 0.32982 0.20805 0.01074 -0.05141 0.03020 17 5 C 1S -0.00984 -0.00033 0.27506 -0.37022 0.05034 18 1PX -0.01961 0.00788 0.38415 -0.32449 0.03552 19 1PY 0.01416 0.00122 -0.07096 0.05206 0.09248 20 1PZ -0.01975 -0.01241 0.29039 -0.44950 0.09291 21 6 C 1S 0.00190 0.01032 -0.00216 0.00255 -0.00008 22 1PX 0.01493 0.06271 -0.01594 0.00251 -0.00433 23 1PY -0.03096 -0.02713 -0.00784 0.01745 0.00132 24 1PZ -0.02396 -0.08140 -0.00955 0.02465 -0.01952 25 7 H 1S -0.01384 0.01175 0.05008 0.01476 -0.06258 26 8 H 1S -0.05286 -0.01945 0.00595 -0.00519 -0.00195 27 9 H 1S 0.00692 0.01223 0.04017 0.01044 -0.05310 28 10 C 1S -0.10586 0.19339 -0.01392 -0.00564 0.01654 29 1PX 0.07412 -0.62997 0.01554 -0.00672 -0.02209 30 1PY 0.09394 0.10225 -0.02424 0.00786 0.02548 31 1PZ 0.14885 0.40479 0.00943 0.02088 -0.02839 32 11 C 1S -0.01493 -0.00963 0.31625 0.33576 0.36202 33 1PX 0.00929 -0.05058 -0.33843 0.04204 -0.49208 34 1PY 0.02065 0.02070 -0.37898 -0.49985 -0.21630 35 1PZ -0.00601 0.04077 -0.05200 -0.30949 0.07376 36 12 H 1S 0.05575 -0.01655 -0.01714 0.02541 0.00449 37 13 H 1S -0.00137 -0.00468 0.05029 -0.05786 0.00698 38 14 H 1S -0.02229 -0.01346 -0.01338 -0.01010 -0.02539 39 15 O 1S -0.00047 0.00528 -0.00005 -0.03330 0.02171 40 1PX -0.02253 -0.12226 0.00986 0.02897 -0.01558 41 1PY 0.00693 0.03875 0.00625 -0.01077 0.01019 42 1PZ 0.00961 0.06156 -0.00127 -0.01317 0.00852 43 16 O 1S -0.00028 -0.00749 0.00077 0.00300 -0.00003 44 1PX -0.01314 -0.08095 -0.00053 -0.02327 0.00750 45 1PY -0.00746 -0.04749 0.00110 -0.01925 0.01404 46 1PZ 0.00254 0.00661 0.00204 0.03888 -0.01773 47 17 S 1S 0.01525 0.08591 -0.00136 -0.00751 0.00315 48 1PX 0.01722 0.12179 0.00252 0.04269 -0.01073 49 1PY 0.00494 0.00025 0.00261 0.05115 -0.02414 50 1PZ -0.00017 -0.01197 -0.00089 -0.06298 0.03549 51 1D 0 -0.00061 -0.00629 -0.00074 -0.01556 0.00869 52 1D+1 0.00518 0.02724 0.00068 0.00402 -0.00186 53 1D-1 -0.00016 -0.00549 0.00028 -0.00340 0.00332 54 1D+2 0.00608 0.03616 -0.00042 -0.01247 0.00535 55 1D-2 -0.00251 -0.00881 0.00342 0.01471 -0.00364 56 18 H 1S 0.01989 0.02993 -0.01460 0.00939 0.01062 57 19 H 1S 0.06762 -0.01334 -0.01229 -0.01618 -0.01126 16 17 18 19 20 16 1PZ 1.06020 17 5 C 1S -0.28002 1.10926 18 1PX -0.46820 -0.00786 0.96205 19 1PY 0.10598 0.06390 -0.00941 1.04597 20 1PZ -0.00944 -0.02559 0.00528 -0.03125 0.96192 21 6 C 1S 0.00479 0.31407 -0.30619 -0.38861 -0.09089 22 1PX 0.03538 0.32167 0.05922 -0.44381 -0.42365 23 1PY 0.00138 0.37787 -0.44161 -0.26531 0.03298 24 1PZ -0.01978 0.10819 -0.42596 0.03523 0.59910 25 7 H 1S 0.02698 -0.00568 -0.00857 0.00327 -0.00521 26 8 H 1S -0.00379 0.03964 -0.03312 -0.04244 -0.00969 27 9 H 1S 0.02595 0.00867 0.00155 -0.00291 0.00281 28 10 C 1S -0.01034 0.01955 0.02974 -0.00888 0.01222 29 1PX 0.03586 -0.03131 -0.01959 -0.00026 -0.06103 30 1PY -0.01292 0.00941 0.00992 -0.00095 0.00926 31 1PZ -0.03291 -0.00658 -0.03779 0.01456 0.04039 32 11 C 1S 0.04655 -0.01868 -0.00595 -0.01408 -0.00810 33 1PX -0.40423 0.01910 0.02650 -0.01322 -0.01496 34 1PY 0.13086 -0.00310 0.00078 0.00062 0.02764 35 1PZ 0.47578 0.01697 -0.00757 0.00397 0.02979 36 12 H 1S 0.01570 0.56957 -0.12618 0.73267 -0.29296 37 13 H 1S -0.04464 -0.01826 0.00485 0.01441 -0.00290 38 14 H 1S -0.00175 0.05164 0.06274 -0.00565 0.02935 39 15 O 1S 0.04981 0.00023 -0.00290 0.00137 0.00619 40 1PX -0.04237 -0.00717 0.01864 -0.01062 -0.04925 41 1PY 0.01886 0.00167 -0.00555 0.00356 0.01350 42 1PZ 0.01835 0.00280 -0.00886 0.00520 0.02146 43 16 O 1S -0.00232 -0.00049 0.00068 -0.00054 -0.00253 44 1PX 0.03323 -0.00037 0.00837 -0.00387 -0.01354 45 1PY 0.03094 -0.00242 0.00188 -0.00183 -0.00934 46 1PZ -0.05311 -0.00036 0.00312 -0.00148 -0.00665 47 17 S 1S 0.01103 0.00353 -0.00848 0.00504 0.02341 48 1PX -0.06016 -0.00063 -0.01315 0.00559 0.01702 49 1PY -0.06676 0.00110 0.00206 -0.00045 -0.00096 50 1PZ 0.09296 -0.00135 -0.00121 -0.00042 -0.00090 51 1D 0 0.02123 0.00000 -0.00088 0.00041 0.00154 52 1D+1 -0.00586 0.00003 -0.00195 0.00085 0.00314 53 1D-1 0.00510 -0.00054 -0.00012 -0.00015 -0.00104 54 1D+2 0.01715 0.00167 -0.00544 0.00315 0.01305 55 1D-2 -0.01751 -0.00087 0.00139 -0.00091 -0.00492 56 18 H 1S -0.02902 0.00427 0.00292 -0.00083 0.00794 57 19 H 1S -0.01385 -0.01833 -0.01910 0.00650 -0.00768 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX -0.05885 1.06237 23 1PY 0.00309 -0.01549 0.98572 24 1PZ -0.03857 0.01084 0.00634 1.05513 25 7 H 1S -0.00127 -0.00122 -0.00166 0.00007 0.82641 26 8 H 1S -0.02011 -0.00524 0.02365 -0.01076 -0.00416 27 9 H 1S 0.04769 0.01565 -0.06610 0.02793 0.01874 28 10 C 1S 0.00412 0.00127 0.00080 0.00105 0.54997 29 1PX -0.00660 0.00650 -0.00076 -0.01273 0.15219 30 1PY 0.00289 -0.00069 -0.00004 0.00399 -0.76341 31 1PZ -0.00436 -0.01494 0.00559 0.01702 0.22514 32 11 C 1S 0.02349 0.01519 0.02793 0.01808 0.00981 33 1PX -0.02141 -0.08540 0.00479 0.09840 0.01175 34 1PY -0.01729 0.02705 -0.03840 -0.07276 -0.00683 35 1PZ -0.00605 0.07195 -0.03706 -0.11616 -0.00248 36 12 H 1S -0.01807 -0.01342 -0.01271 -0.00626 0.00896 37 13 H 1S 0.57179 -0.64663 0.09637 -0.45530 -0.00011 38 14 H 1S -0.00788 -0.00967 -0.00844 -0.00327 0.00081 39 15 O 1S 0.00024 0.01157 -0.00435 -0.01729 0.00535 40 1PX 0.00082 -0.01106 0.00572 0.01869 0.00527 41 1PY 0.00016 0.00424 -0.00194 -0.00682 -0.01566 42 1PZ -0.00014 0.00275 -0.00168 -0.00513 0.00176 43 16 O 1S 0.00006 -0.00030 0.00037 0.00072 -0.00052 44 1PX 0.00019 0.01118 -0.00466 -0.01669 0.00117 45 1PY 0.00041 0.00894 -0.00278 -0.01241 0.00497 46 1PZ -0.00004 -0.01608 0.00659 0.02446 -0.00636 47 17 S 1S -0.00031 0.00373 -0.00202 -0.00670 0.00026 48 1PX 0.00014 -0.02047 0.00857 0.03133 -0.00515 49 1PY -0.00007 -0.01655 0.00651 0.02496 -0.01604 50 1PZ 0.00029 0.02698 -0.00989 -0.04000 0.01192 51 1D 0 -0.00001 0.00586 -0.00229 -0.00887 -0.00096 52 1D+1 -0.00013 -0.00194 0.00081 0.00272 -0.00014 53 1D-1 0.00017 0.00110 -0.00027 -0.00138 -0.00661 54 1D+2 -0.00007 0.00384 -0.00196 -0.00632 -0.00793 55 1D-2 0.00021 -0.00448 0.00219 0.00727 0.00133 56 18 H 1S -0.00196 -0.00738 0.00484 0.00836 0.01238 57 19 H 1S 0.00411 0.00372 0.00252 0.00328 0.00391 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S -0.01463 0.83822 28 10 C 1S -0.00756 -0.01037 1.12811 29 1PX 0.01169 0.01190 0.06624 1.09159 30 1PY -0.00004 -0.00639 -0.01407 0.02408 1.17041 31 1PZ 0.00517 -0.00033 0.00518 -0.04988 0.00384 32 11 C 1S 0.00552 -0.00669 -0.02317 -0.01403 -0.01743 33 1PX -0.00640 0.00793 -0.03349 -0.11949 -0.00633 34 1PY -0.00395 0.00629 0.02346 0.06556 -0.00392 35 1PZ 0.00063 -0.00305 0.01486 0.10357 -0.01558 36 12 H 1S -0.01421 0.01118 -0.00787 0.01118 -0.00524 37 13 H 1S -0.01123 -0.01189 0.00514 -0.00781 0.00104 38 14 H 1S 0.00040 -0.00252 0.00270 -0.00413 0.01366 39 15 O 1S 0.00042 -0.00042 0.00554 0.02035 -0.00704 40 1PX -0.00070 0.00201 0.02731 0.02065 0.00234 41 1PY -0.00024 -0.00047 0.00675 0.02517 0.00716 42 1PZ -0.00014 -0.00118 -0.03295 -0.03611 -0.01367 43 16 O 1S 0.00012 0.00030 0.00455 0.00623 0.00836 44 1PX 0.00017 0.00008 0.04217 0.06761 0.01194 45 1PY 0.00063 0.00017 0.02125 0.02705 0.00969 46 1PZ -0.00057 0.00064 -0.03166 -0.06540 0.00865 47 17 S 1S 0.00024 -0.00079 0.00722 0.04955 -0.00149 48 1PX -0.00076 -0.00231 -0.08627 -0.13811 -0.01882 49 1PY -0.00052 0.00004 -0.02485 -0.05866 0.02596 50 1PZ 0.00165 0.00006 0.09004 0.18394 0.02044 51 1D 0 0.00043 0.00012 0.01899 0.04274 0.00926 52 1D+1 0.00017 -0.00027 -0.02115 -0.03082 -0.00585 53 1D-1 0.00010 0.00013 -0.00266 -0.00747 0.01322 54 1D+2 -0.00016 -0.00053 0.00147 0.01089 0.00192 55 1D-2 -0.00015 0.00017 0.00124 -0.00360 -0.00195 56 18 H 1S 0.01035 0.00396 0.55226 0.42014 0.57979 57 19 H 1S -0.00076 0.00937 0.00817 0.00532 0.00574 31 32 33 34 35 31 1PZ 1.13964 32 11 C 1S 0.01248 1.13726 33 1PX 0.15300 0.02248 0.94279 34 1PY -0.10870 0.05719 0.01835 1.02682 35 1PZ -0.18458 0.02817 0.13033 -0.08686 0.99434 36 12 H 1S 0.00349 -0.01191 0.00790 0.00937 -0.00448 37 13 H 1S -0.00091 -0.00661 0.00681 0.00662 0.00304 38 14 H 1S 0.00089 0.55878 0.56174 -0.02343 0.57759 39 15 O 1S -0.02774 -0.01138 0.02879 -0.02307 -0.03822 40 1PX -0.02775 -0.03900 -0.17779 0.11855 0.17003 41 1PY -0.05285 0.02453 0.10695 -0.04951 -0.09132 42 1PZ 0.02105 0.00840 0.09393 -0.06184 -0.09001 43 16 O 1S 0.00178 0.00034 -0.00596 0.00288 0.00386 44 1PX -0.09578 -0.00481 -0.03755 0.02494 0.03676 45 1PY -0.00596 -0.01182 -0.03247 0.01530 0.01785 46 1PZ 0.09653 0.00886 -0.00547 0.00598 0.01611 47 17 S 1S -0.09195 0.01171 0.07368 -0.04450 -0.07140 48 1PX 0.22377 0.01065 0.06076 -0.04117 -0.06095 49 1PY 0.08476 0.02518 0.02413 -0.00827 -0.00671 50 1PZ -0.21991 -0.02260 -0.02357 0.00310 -0.01214 51 1D 0 -0.04031 -0.00350 0.00221 -0.00272 -0.00447 52 1D+1 0.05030 0.00166 0.01008 -0.00698 -0.01090 53 1D-1 0.01586 -0.00497 -0.00402 -0.00030 -0.00741 54 1D+2 -0.03633 0.00038 0.03891 -0.02666 -0.03676 55 1D-2 0.00393 0.00199 -0.00604 0.00385 0.00666 56 18 H 1S 0.36543 0.00277 0.01475 -0.01761 -0.00337 57 19 H 1S 0.00089 0.55509 -0.08487 0.68758 -0.42372 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S -0.01430 0.84639 38 14 H 1S 0.00440 0.01092 0.84889 39 15 O 1S -0.00056 0.00004 -0.00466 1.88458 40 1PX 0.00040 -0.00170 0.00146 -0.02667 1.62488 41 1PY -0.00031 0.00041 0.02002 0.23186 0.03955 42 1PZ -0.00065 0.00058 0.01915 -0.02724 0.05824 43 16 O 1S 0.00001 -0.00015 0.00089 0.04428 0.05041 44 1PX 0.00014 -0.00011 -0.00679 0.06045 -0.21582 45 1PY -0.00018 -0.00068 -0.01135 -0.02134 0.05480 46 1PZ 0.00044 -0.00016 0.01287 0.09446 0.13750 47 17 S 1S -0.00044 0.00096 0.00875 0.05173 -0.00126 48 1PX -0.00037 -0.00041 0.01090 -0.09429 0.51488 49 1PY 0.00068 0.00010 0.02905 0.32841 0.23694 50 1PZ -0.00110 -0.00030 -0.02569 -0.05453 -0.08876 51 1D 0 -0.00022 -0.00001 -0.00408 -0.05772 -0.06228 52 1D+1 0.00001 0.00004 0.00028 -0.00186 0.01624 53 1D-1 -0.00018 -0.00017 -0.00515 0.01022 0.03665 54 1D+2 -0.00023 0.00046 -0.00270 -0.10844 -0.17051 55 1D-2 0.00003 -0.00026 0.00490 -0.02682 0.23770 56 18 H 1S -0.00295 0.00075 0.04371 -0.00151 0.02364 57 19 H 1S 0.01966 -0.00377 -0.00754 0.00259 -0.00583 41 42 43 44 45 41 1PY 1.42179 42 1PZ -0.02563 1.71422 43 16 O 1S -0.02955 0.09243 1.87481 44 1PX -0.14272 0.08233 -0.03767 1.64455 45 1PY 0.16831 0.22625 -0.20944 -0.00410 1.47327 46 1PZ -0.10603 -0.01898 -0.15369 0.01979 -0.12122 47 17 S 1S -0.19465 -0.05909 0.06761 -0.03180 0.19261 48 1PX 0.33451 -0.07634 -0.07452 0.55263 -0.23780 49 1PY -0.58832 0.11962 -0.26658 -0.14475 -0.13884 50 1PZ 0.23544 0.47521 -0.23421 -0.17620 -0.64951 51 1D 0 0.17564 -0.04770 -0.01474 -0.01607 0.13003 52 1D+1 0.01297 -0.02524 0.01270 -0.13614 0.04445 53 1D-1 0.01637 0.33406 0.09045 0.11464 0.25599 54 1D+2 0.26619 -0.14768 -0.08099 -0.15202 -0.01848 55 1D-2 0.14673 -0.01227 0.01682 -0.23994 0.07574 56 18 H 1S -0.00631 -0.02035 0.01078 0.01889 0.02369 57 19 H 1S 0.00640 0.00620 0.00158 0.00316 0.00016 46 47 48 49 50 46 1PZ 1.62926 47 17 S 1S 0.06886 1.87477 48 1PX -0.21493 0.17430 0.83051 49 1PY -0.52489 -0.04297 -0.00243 0.77146 50 1PZ 0.02947 0.20064 0.05598 -0.03138 0.85471 51 1D 0 -0.23885 0.06411 0.04166 -0.03860 -0.00517 52 1D+1 0.01989 0.01019 -0.04242 -0.00054 -0.03351 53 1D-1 0.10097 -0.08741 -0.04805 -0.06819 -0.07525 54 1D+2 -0.32519 0.14921 0.06199 -0.04506 0.11816 55 1D-2 0.06065 0.01046 0.01126 -0.04446 -0.00014 56 18 H 1S 0.00460 -0.00990 -0.02302 0.01307 0.04235 57 19 H 1S 0.00099 0.00406 -0.00705 0.01114 0.00283 51 52 53 54 55 51 1D 0 0.07084 52 1D+1 0.00069 0.01597 53 1D-1 -0.01265 -0.00263 0.12730 54 1D+2 0.09553 0.00714 -0.08201 0.18479 55 1D-2 0.00806 0.02263 0.00372 0.01157 0.07810 56 18 H 1S 0.01325 -0.00722 0.00990 -0.01099 0.00106 57 19 H 1S -0.00212 -0.00049 0.00260 -0.00555 -0.00050 56 57 56 18 H 1S 0.82667 57 19 H 1S -0.00054 0.85257 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10847 2 1PX 0.00000 0.99536 3 1PY 0.00000 0.00000 1.00992 4 1PZ 0.00000 0.00000 0.00000 0.94449 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11259 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01258 7 1PY 0.00000 1.06607 8 1PZ 0.00000 0.00000 1.05184 9 3 C 1S 0.00000 0.00000 0.00000 1.09040 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90026 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93290 12 1PZ 0.00000 0.88477 13 4 C 1S 0.00000 0.00000 1.08719 14 1PX 0.00000 0.00000 0.00000 1.00777 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98698 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06020 17 5 C 1S 0.00000 1.10926 18 1PX 0.00000 0.00000 0.96205 19 1PY 0.00000 0.00000 0.00000 1.04597 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96192 21 6 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 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10590 22 1PX 0.00000 1.06237 23 1PY 0.00000 0.00000 0.98572 24 1PZ 0.00000 0.00000 0.00000 1.05513 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82641 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85746 27 9 H 1S 0.00000 0.83822 28 10 C 1S 0.00000 0.00000 1.12811 29 1PX 0.00000 0.00000 0.00000 1.09159 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17041 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.13964 32 11 C 1S 0.00000 1.13726 33 1PX 0.00000 0.00000 0.94279 34 1PY 0.00000 0.00000 0.00000 1.02682 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.99434 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85650 37 13 H 1S 0.00000 0.84639 38 14 H 1S 0.00000 0.00000 0.84889 39 15 O 1S 0.00000 0.00000 0.00000 1.88458 40 1PX 0.00000 0.00000 0.00000 0.00000 1.62488 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.42179 42 1PZ 0.00000 1.71422 43 16 O 1S 0.00000 0.00000 1.87481 44 1PX 0.00000 0.00000 0.00000 1.64455 45 1PY 0.00000 0.00000 0.00000 0.00000 1.47327 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.62926 47 17 S 1S 0.00000 1.87477 48 1PX 0.00000 0.00000 0.83051 49 1PY 0.00000 0.00000 0.00000 0.77146 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.85471 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.07084 52 1D+1 0.00000 0.01597 53 1D-1 0.00000 0.00000 0.12730 54 1D+2 0.00000 0.00000 0.00000 0.18479 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.07810 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82667 57 19 H 1S 0.00000 0.85257 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99536 3 1PY 1.00992 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01258 7 1PY 1.06607 8 1PZ 1.05184 9 3 C 1S 1.09040 10 1PX 0.90026 11 1PY 0.93290 12 1PZ 0.88477 13 4 C 1S 1.08719 14 1PX 1.00777 15 1PY 0.98698 16 1PZ 1.06020 17 5 C 1S 1.10926 18 1PX 0.96205 19 1PY 1.04597 20 1PZ 0.96192 21 6 C 1S 1.10590 22 1PX 1.06237 23 1PY 0.98572 24 1PZ 1.05513 25 7 H 1S 0.82641 26 8 H 1S 0.85746 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09159 30 1PY 1.17041 31 1PZ 1.13964 32 11 C 1S 1.13726 33 1PX 0.94279 34 1PY 1.02682 35 1PZ 0.99434 36 12 H 1S 0.85650 37 13 H 1S 0.84639 38 14 H 1S 0.84889 39 15 O 1S 1.88458 40 1PX 1.62488 41 1PY 1.42179 42 1PZ 1.71422 43 16 O 1S 1.87481 44 1PX 1.64455 45 1PY 1.47327 46 1PZ 1.62926 47 17 S 1S 1.87477 48 1PX 0.83051 49 1PY 0.77146 50 1PZ 0.85471 51 1D 0 0.07084 52 1D+1 0.01597 53 1D-1 0.12730 54 1D+2 0.18479 55 1D-2 0.07810 56 18 H 1S 0.82667 57 19 H 1S 0.85257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058249 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808336 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142140 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079199 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529751 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101216 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856497 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848887 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645461 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621899 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808435 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826672 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.852571 Mulliken charges: 1 1 C -0.058249 2 C -0.243074 3 C 0.191664 4 C -0.142140 5 C -0.079199 6 C -0.209122 7 H 0.173587 8 H 0.142539 9 H 0.161779 10 C -0.529751 11 C -0.101216 12 H 0.143503 13 H 0.153605 14 H 0.151113 15 O -0.645461 16 O -0.621899 17 S 1.191565 18 H 0.173328 19 H 0.147429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084290 2 C -0.081295 3 C 0.191664 4 C -0.142140 5 C 0.064304 6 C -0.055517 10 C -0.182837 11 C 0.197326 15 O -0.645461 16 O -0.621899 17 S 1.191565 APT charges: 1 1 C 0.092354 2 C -0.377399 3 C 0.422080 4 C -0.389771 5 C 0.002484 6 C -0.389059 7 H 0.226132 8 H 0.172849 9 H 0.181021 10 C -0.820467 11 C 0.036006 12 H 0.161239 13 H 0.194634 14 H 0.133635 15 O -0.519088 16 O -0.584918 17 S 1.084231 18 H 0.186405 19 H 0.187621 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265203 2 C -0.196378 3 C 0.422080 4 C -0.389771 5 C 0.163724 6 C -0.194426 10 C -0.407929 11 C 0.357262 15 O -0.519088 16 O -0.584918 17 S 1.084231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4319 Y= 1.3991 Z= 2.4952 Tot= 2.8931 N-N= 3.410670469224D+02 E-N=-6.107144641845D+02 KE=-3.438858744848D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910239 2 O -1.097426 -1.073326 3 O -1.081528 -0.901483 4 O -1.015878 -1.014790 5 O -0.989755 -1.004420 6 O -0.902925 -0.910536 7 O -0.846315 -0.860952 8 O -0.773030 -0.778210 9 O -0.746420 -0.663240 10 O -0.713342 -0.678538 11 O -0.632994 -0.623528 12 O -0.610590 -0.581165 13 O -0.591262 -0.608777 14 O -0.564110 -0.457076 15 O -0.542243 -0.411877 16 O -0.534577 -0.438504 17 O -0.527133 -0.524052 18 O -0.517152 -0.439613 19 O -0.510302 -0.510749 20 O -0.496220 -0.483930 21 O -0.478640 -0.444134 22 O -0.454129 -0.442637 23 O -0.439616 -0.332774 24 O -0.433490 -0.429713 25 O -0.424436 -0.287655 26 O -0.399839 -0.381496 27 O -0.378245 -0.372100 28 O -0.341866 -0.293125 29 O -0.310604 -0.335654 30 V -0.035453 -0.293163 31 V -0.008150 -0.172490 32 V 0.022672 -0.138728 33 V 0.031834 -0.272308 34 V 0.045131 -0.197315 35 V 0.093216 -0.224206 36 V 0.104182 -0.046767 37 V 0.140942 -0.216689 38 V 0.143122 -0.210910 39 V 0.158681 -0.229714 40 V 0.169297 -0.198195 41 V 0.181692 -0.213910 42 V 0.187309 -0.207639 43 V 0.193707 -0.211948 44 V 0.206819 -0.223411 45 V 0.208174 -0.236808 46 V 0.212825 -0.253440 47 V 0.214350 -0.248308 48 V 0.214706 -0.242192 49 V 0.223199 -0.221076 50 V 0.224988 -0.220809 51 V 0.226767 -0.233540 52 V 0.233142 -0.242250 53 V 0.284540 -0.064583 54 V 0.293976 -0.120916 55 V 0.300018 -0.096033 56 V 0.305169 -0.103158 57 V 0.335945 -0.038822 Total kinetic energy from orbitals=-3.438858744848D+01 Exact polarizability: 132.276 0.513 127.141 18.879 -2.742 60.028 Approx polarizability: 99.498 5.270 124.255 19.010 1.592 50.945 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 --- -334.3938 -0.7566 -0.3329 -0.0098 1.4979 1.6933 Low frequencies --- 2.5689 63.5013 84.1598 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2576213 16.0769419 44.6954453 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 -- -334.3938 63.5012 84.1598 Red. masses -- 7.0744 7.4419 5.2911 Frc consts -- 0.4661 0.0177 0.0221 IR Inten -- 32.7775 1.6158 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 16 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 19 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 4 5 6 A A A Frequencies -- 115.2498 176.8436 224.1037 Red. masses -- 6.5558 8.9183 4.8706 Frc consts -- 0.0513 0.1643 0.1441 IR Inten -- 2.6429 1.3501 19.3159 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 16 8 0.21 -0.10 0.04 0.30 0.05 -0.38 0.01 0.11 -0.06 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 7 8 9 A A A Frequencies -- 242.7529 295.2178 304.8054 Red. masses -- 3.9090 14.1752 9.0929 Frc consts -- 0.1357 0.7279 0.4977 IR Inten -- 0.1954 60.4564 70.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 15 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 16 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 17 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 19 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 10 11 12 A A A Frequencies -- 348.7949 420.3313 434.7929 Red. masses -- 2.7528 2.6372 2.5789 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3294 2.7144 9.3436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 16 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 17 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.07 13 14 15 A A A Frequencies -- 448.1042 490.1329 558.0385 Red. masses -- 2.8207 4.8939 6.7867 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1217 0.6739 1.6896 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 17 18 A A A Frequencies -- 703.0305 711.1245 747.8733 Red. masses -- 1.1947 2.2543 1.1282 Frc consts -- 0.3479 0.6717 0.3718 IR Inten -- 23.6660 0.2103 5.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.04 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 16 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 19 20 21 A A A Frequencies -- 812.5902 821.9332 853.9784 Red. masses -- 1.2640 5.8100 2.9224 Frc consts -- 0.4917 2.3126 1.2557 IR Inten -- 41.4011 3.1891 32.9790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 16 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 22 23 24 A A A Frequencies -- 893.9899 898.2071 948.7417 Red. masses -- 2.9293 1.9501 1.5128 Frc consts -- 1.3794 0.9270 0.8023 IR Inten -- 60.6984 42.3894 4.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.09 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.06 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.31 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.41 -0.35 0.06 0.46 -0.10 -0.03 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.03 0.09 0.02 11 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.17 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.26 0.04 -0.12 -0.16 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 19 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 25 26 27 A A A Frequencies -- 959.0123 962.0413 985.2753 Red. masses -- 1.5532 1.5214 1.6856 Frc consts -- 0.8417 0.8296 0.9641 IR Inten -- 3.9313 2.9262 2.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.04 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 16 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 28 29 30 A A A Frequencies -- 1037.4451 1054.7855 1106.2148 Red. masses -- 1.3557 1.2914 1.7956 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2684 6.1962 5.2045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 16 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1167.2202 1185.6812 1194.5076 Red. masses -- 1.3589 13.4791 1.0617 Frc consts -- 1.0908 11.1647 0.8926 IR Inten -- 6.2829 185.5433 2.8444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 -0.01 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 -0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 0.03 -0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 0.01 -0.03 -0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 0.06 -0.08 0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 -0.05 -0.03 -0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 0.07 0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 0.22 0.11 0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 -0.07 -0.31 0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 0.21 -0.15 -0.18 0.01 0.04 0.00 15 8 0.00 0.01 0.00 -0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 0.10 0.44 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 -0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.05 0.04 -0.02 -0.01 -0.01 0.04 0.03 -0.03 0.02 19 1 -0.16 -0.09 -0.07 0.17 -0.01 -0.11 -0.03 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7889 1307.3519 1322.7305 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1703 1.2248 IR Inten -- 1.4730 20.3988 25.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 19 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 37 38 39 A A A Frequencies -- 1359.2641 1382.5754 1446.7356 Red. masses -- 1.8934 1.9373 6.5319 Frc consts -- 2.0611 2.1818 8.0550 IR Inten -- 5.6980 11.0270 22.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 40 41 42 A A A Frequencies -- 1575.0067 1649.9439 1661.7207 Red. masses -- 8.4085 9.6648 9.8387 Frc consts -- 12.2895 15.5017 16.0068 IR Inten -- 116.2693 76.3598 9.7909 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 43 44 45 A A A Frequencies -- 1735.5114 2708.0779 2717.0805 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0514 4.7361 4.7625 IR Inten -- 37.2189 39.7857 50.7952 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.55 0.06 0.56 0.01 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 19 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2754 2747.3621 2756.1492 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8428 53.1848 80.4977 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.11 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.04 49 50 51 A A A Frequencies -- 2761.7709 2765.5176 2775.8736 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7548 4.8366 4.7821 IR Inten -- 212.2433 203.4383 125.1977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 0.38 0.01 0.40 -0.14 0.00 -0.15 -0.09 0.00 -0.10 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 19 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.841282225.915792619.49579 X 0.99948 0.01444 0.02898 Y -0.01348 0.99935 -0.03336 Z -0.02944 0.03295 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03307 Rotational constants (GHZ): 1.65749 0.81079 0.68897 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.5 (Joules/Mol) 82.82970 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.36 121.09 165.82 254.44 322.43 (Kelvin) 349.27 424.75 438.55 501.84 604.76 625.57 644.72 705.19 802.89 1011.50 1023.15 1076.02 1169.13 1182.58 1228.68 1286.25 1292.32 1365.03 1379.80 1384.16 1417.59 1492.65 1517.60 1591.59 1679.37 1705.93 1718.63 1831.26 1880.99 1903.11 1955.68 1989.22 2081.53 2266.08 2373.90 2390.84 2497.01 3896.32 3909.27 3948.40 3952.84 3965.48 3973.57 3978.96 3993.86 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136782 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.345 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719407D-44 -44.143025 -101.643072 Total V=0 0.372815D+17 16.571493 38.157273 Vib (Bot) 0.931684D-58 -58.030731 -133.620697 Vib (Bot) 1 0.325059D+01 0.511962 1.178836 Vib (Bot) 2 0.244544D+01 0.388356 0.894224 Vib (Bot) 3 0.177508D+01 0.249219 0.573847 Vib (Bot) 4 0.113698D+01 0.055753 0.128376 Vib (Bot) 5 0.881114D+00 -0.054968 -0.126569 Vib (Bot) 6 0.806720D+00 -0.093277 -0.214778 Vib (Bot) 7 0.645915D+00 -0.189825 -0.437088 Vib (Bot) 8 0.622231D+00 -0.206048 -0.474444 Vib (Bot) 9 0.529376D+00 -0.276236 -0.636056 Vib (Bot) 10 0.417635D+00 -0.379203 -0.873148 Vib (Bot) 11 0.399237D+00 -0.398769 -0.918200 Vib (Bot) 12 0.383283D+00 -0.416480 -0.958981 Vib (Bot) 13 0.338249D+00 -0.470764 -1.083974 Vib (Bot) 14 0.279047D+00 -0.554322 -1.276374 Vib (V=0) 0.482822D+03 2.683787 6.179649 Vib (V=0) 1 0.378882D+01 0.578504 1.332054 Vib (V=0) 2 0.299603D+01 0.476546 1.097288 Vib (V=0) 3 0.234416D+01 0.369987 0.851926 Vib (V=0) 4 0.174206D+01 0.241064 0.555071 Vib (V=0) 5 0.151309D+01 0.179866 0.414157 Vib (V=0) 6 0.144910D+01 0.161099 0.370945 Vib (V=0) 7 0.131683D+01 0.119529 0.275225 Vib (V=0) 8 0.129823D+01 0.113352 0.261002 Vib (V=0) 9 0.122818D+01 0.089260 0.205529 Vib (V=0) 10 0.115147D+01 0.061254 0.141043 Vib (V=0) 11 0.113984D+01 0.056842 0.130884 Vib (V=0) 12 0.113000D+01 0.053080 0.122222 Vib (V=0) 13 0.110367D+01 0.042837 0.098637 Vib (V=0) 14 0.107260D+01 0.030437 0.070083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901970D+06 5.955192 13.712336 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003764 0.000005176 -0.000000589 2 6 0.000003760 0.000000565 0.000002469 3 6 -0.000003505 0.000006358 0.000004782 4 6 -0.000021709 -0.000018256 -0.000010842 5 6 0.000006688 0.000003177 0.000009281 6 6 -0.000001949 -0.000007705 -0.000000246 7 1 0.000000187 0.000006858 0.000000463 8 1 0.000000486 -0.000000237 -0.000000355 9 1 0.000001963 -0.000000598 -0.000003974 10 6 0.000016366 0.000009934 -0.000022824 11 6 0.000071041 -0.000025052 -0.000048186 12 1 -0.000000070 -0.000000459 -0.000000736 13 1 0.000000218 0.000000285 0.000000366 14 1 -0.000007056 -0.000003338 0.000008973 15 8 -0.000019072 0.000041341 0.000003574 16 8 -0.000001141 0.000003795 0.000006720 17 16 -0.000024084 -0.000032014 0.000035766 18 1 0.000001313 -0.000005602 -0.000006514 19 1 -0.000019673 0.000015771 0.000021870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071041 RMS 0.000017054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086304 RMS 0.000022264 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03936 0.00559 0.00704 0.00854 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02311 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06441 0.07431 0.08135 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13956 0.14789 0.14970 0.16478 Eigenvalues --- 0.19692 0.24023 0.26147 0.26251 0.26428 Eigenvalues --- 0.26927 0.27280 0.27436 0.28033 0.28416 Eigenvalues --- 0.31177 0.40349 0.41840 0.44149 0.46898 Eigenvalues --- 0.49347 0.60774 0.64169 0.67688 0.70870 Eigenvalues --- 0.89971 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70865 0.30528 -0.29608 -0.25690 0.23911 R18 R19 A29 R7 D17 1 -0.17505 0.14880 -0.13252 0.12625 -0.11702 Angle between quadratic step and forces= 86.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052554 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55876 0.00000 0.00000 -0.00002 -0.00002 2.55873 R2 2.73749 0.00000 0.00000 0.00003 0.00003 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 0.00000 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75954 -0.00003 0.00000 0.00009 0.00009 2.75963 R7 2.59711 0.00000 0.00000 -0.00010 -0.00010 2.59701 R8 2.75833 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58608 0.00000 0.00000 -0.00010 -0.00010 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R14 2.04795 -0.00001 0.00000 -0.00001 -0.00001 2.04794 R15 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R16 3.97278 -0.00005 0.00000 0.00134 0.00134 3.97413 R17 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R18 4.08153 -0.00001 0.00000 -0.00001 -0.00001 4.08153 R19 2.74363 0.00003 0.00000 -0.00008 -0.00008 2.74355 R20 2.69454 -0.00001 0.00000 -0.00003 -0.00003 2.69451 A1 2.10861 0.00000 0.00000 0.00001 0.00001 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05361 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00001 0.00000 -0.00001 -0.00001 2.05205 A8 2.10222 0.00002 0.00000 0.00003 0.00003 2.10224 A9 2.12208 -0.00003 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00001 0.00000 0.00000 0.00000 2.06087 A11 2.11249 -0.00005 0.00000 -0.00005 -0.00005 2.11244 A12 2.10310 0.00004 0.00000 0.00008 0.00008 2.10318 A13 2.12377 -0.00001 0.00000 -0.00001 -0.00001 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11794 0.00000 0.00000 0.00001 0.00001 2.11796 A16 2.09826 0.00000 0.00000 0.00002 0.00002 2.09827 A17 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11780 0.00000 0.00000 0.00006 0.00006 2.11786 A20 2.14312 0.00000 0.00000 0.00007 0.00007 2.14319 A21 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A22 2.16419 0.00000 0.00000 -0.00003 -0.00003 2.16416 A23 1.70439 -0.00009 0.00000 -0.00011 -0.00011 1.70428 A24 2.13287 0.00001 0.00000 0.00006 0.00006 2.13293 A25 1.97865 -0.00001 0.00000 -0.00006 -0.00006 1.97860 A26 1.74723 0.00008 0.00000 0.00096 0.00096 1.74819 A27 2.11852 -0.00008 0.00000 -0.00035 -0.00035 2.11817 A28 1.98746 -0.00006 0.00000 -0.00048 -0.00048 1.98698 A29 2.27706 0.00000 0.00000 0.00009 0.00009 2.27715 D1 0.01464 0.00000 0.00000 0.00008 0.00008 0.01472 D2 -3.12855 0.00001 0.00000 0.00015 0.00015 -3.12840 D3 -3.13229 0.00000 0.00000 0.00002 0.00002 -3.13227 D4 0.00770 0.00000 0.00000 0.00010 0.00010 0.00780 D5 -0.00170 0.00000 0.00000 0.00016 0.00016 -0.00155 D6 3.13254 0.00000 0.00000 0.00012 0.00012 3.13267 D7 -3.13815 0.00000 0.00000 0.00021 0.00021 -3.13795 D8 -0.00391 0.00000 0.00000 0.00018 0.00018 -0.00373 D9 -0.00263 0.00000 0.00000 -0.00043 -0.00043 -0.00306 D10 -3.02090 0.00002 0.00000 -0.00055 -0.00055 -3.02145 D11 3.14049 0.00000 0.00000 -0.00049 -0.00049 3.14000 D12 0.12223 0.00001 0.00000 -0.00062 -0.00062 0.12161 D13 -0.02095 -0.00001 0.00000 0.00054 0.00054 -0.02041 D14 -3.03869 0.00000 0.00000 0.00025 0.00025 -3.03844 D15 2.99582 -0.00002 0.00000 0.00067 0.00067 2.99649 D16 -0.02192 -0.00002 0.00000 0.00038 0.00038 -0.02154 D17 -0.04699 -0.00001 0.00000 -0.00016 -0.00016 -0.04716 D18 -2.79814 -0.00001 0.00000 -0.00048 -0.00048 -2.79862 D19 -3.06023 0.00001 0.00000 -0.00029 -0.00029 -3.06052 D20 0.47181 0.00000 0.00000 -0.00061 -0.00061 0.47120 D21 0.03446 0.00001 0.00000 -0.00033 -0.00033 0.03413 D22 -3.11791 0.00001 0.00000 -0.00027 -0.00027 -3.11818 D23 3.05289 0.00000 0.00000 -0.00005 -0.00005 3.05284 D24 -0.09947 0.00000 0.00000 0.00001 0.00001 -0.09946 D25 -0.37668 -0.00002 0.00000 0.00078 0.00078 -0.37590 D26 1.03564 -0.00005 0.00000 -0.00003 -0.00003 1.03562 D27 2.90479 -0.00001 0.00000 0.00109 0.00109 2.90588 D28 2.89175 -0.00001 0.00000 0.00049 0.00049 2.89224 D29 -1.97911 -0.00005 0.00000 -0.00032 -0.00032 -1.97943 D30 -0.10997 0.00000 0.00000 0.00080 0.00080 -0.10917 D31 -0.02333 0.00000 0.00000 -0.00002 -0.00002 -0.02336 D32 3.12591 0.00000 0.00000 0.00001 0.00001 3.12592 D33 3.12951 0.00000 0.00000 -0.00009 -0.00009 3.12942 D34 -0.00444 0.00000 0.00000 -0.00006 -0.00006 -0.00449 D35 -0.69684 0.00000 0.00000 -0.00044 -0.00044 -0.69728 D36 -2.87435 -0.00001 0.00000 -0.00074 -0.00074 -2.87509 D37 1.78112 0.00000 0.00000 0.00043 0.00043 1.78155 D38 2.34434 -0.00001 0.00000 0.00018 0.00018 2.34451 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001660 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.851361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,15) 2.1023 -DE/DX = -0.0001 ! ! R17 R(11,19) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,15) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4519 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8144 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.663 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3605 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5744 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4481 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5863 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.079 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0366 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4986 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6833 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3492 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2212 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8909 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3409 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.7916 -DE/DX = 0.0 ! ! A21 A(7,10,18) 112.4734 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9987 -DE/DX = 0.0 ! ! A23 A(4,11,15) 97.6546 -DE/DX = -0.0001 ! ! A24 A(4,11,19) 122.2044 -DE/DX = 0.0 ! ! A25 A(14,11,19) 113.3685 -DE/DX = 0.0 ! ! A26 A(15,11,19) 100.1086 -DE/DX = 0.0001 ! ! A27 A(11,15,17) 121.3824 -DE/DX = -0.0001 ! ! A28 A(14,15,17) 113.8731 -DE/DX = -0.0001 ! ! A29 A(15,17,16) 130.4658 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8389 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2527 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4672 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4411 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0976 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4814 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.803 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.224 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1509 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0847 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.937 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.0032 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.2004 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1043 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.648 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2558 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.6926 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -160.3218 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3382 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 27.0326 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9744 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6431 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.918 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6995 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5821 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) 59.338 -DE/DX = -0.0001 ! ! D27 D(3,4,11,19) 166.4321 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6851 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) -113.3948 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -6.3007 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3369 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1014 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3075 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2542 -DE/DX = 0.0 ! ! D35 D(4,11,15,17) -39.926 -DE/DX = 0.0 ! ! D36 D(19,11,15,17) -164.6883 -DE/DX = 0.0 ! ! D37 D(11,15,17,16) 102.0508 -DE/DX = 0.0 ! ! D38 D(14,15,17,16) 134.3205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1962794277,0.4161241261,-0.0137360757|C,1. 2672727342,0.1341519952,0.76528606|C,2.232844254,1.1637102948,1.140717 1258|C,2.0059407113,2.5173161772,0.6420163569|C,0.8490170237,2.7478648 309,-0.2175956547|C,-0.0206319933,1.7557923934,-0.520429198|H,3.581752 1418,-0.1932446471,2.1144087916|H,-0.5282503829,-0.3514754534,-0.28611 87204|H,1.4455678945,-0.87285789,1.1412761916|C,3.3840579045,0.8273467 641,1.8117987746|C,2.925928248,3.5090296213,0.8491493805|H,0.709683079 3,3.7601434951,-0.5981083145|H,-0.8917513094,1.927262776,-1.1489940046 |H,3.673778657,3.4881244251,1.6343259953|O,4.5478377893,2.5947634076,- 0.1271794656|O,4.5313593605,0.0982438449,-0.8987179029|S,4.8022311269, 1.1710841717,0.000614061|H,3.9662653964,1.5467809282,2.3756412487|H,2. 8893331566,4.4510903289,0.3155883504||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0054082|RMSD=5.905e-010|RMSF=1.705e-005|ZeroPoint=0.1319975|T hermal=0.1421907|Dipole=-0.1652219,0.5315895,0.9928295|DipoleDeriv=-0. 0610408,-0.1912821,0.0005521,-0.1392687,0.3090157,-0.1078907,0.0303117 ,-0.2324817,0.029086,-0.501219,0.2719619,-0.107229,-0.1405758,-0.23973 76,-0.0293745,-0.1689842,0.2467988,-0.3912403,0.7792594,-0.3770281,0.0 824199,0.2498452,0.2788143,0.1640999,0.1937818,-0.1844831,0.2081672,-0 .3212812,-0.3433682,0.0552573,-0.1936059,-0.6672724,-0.0322794,0.00466 59,-0.0968931,-0.1807597,0.1649549,0.2972347,0.0530197,0.0320818,-0.11 72165,0.0570999,0.1252168,0.1885674,-0.0402857,-0.391477,-0.1748053,-0 .0149719,-0.0733087,-0.5148137,-0.0080454,-0.0632295,-0.0069672,-0.260 8873,0.1777031,-0.0522876,0.0098092,-0.0837745,0.2836175,-0.1300044,-0 .0186433,-0.0257269,0.2170762,0.2282619,0.0651133,0.0208891,0.1595411, 0.1563085,0.067391,0.0222458,0.0331921,0.1339778,0.0932584,-0.0155798, -0.0294539,-0.0092553,0.279946,-0.0739307,-0.0294004,-0.0570427,0.1698 59,-1.1599318,0.408724,0.1038985,0.022709,-0.4737646,0.0234323,0.18851 13,-0.0485196,-0.8277043,0.2628446,0.4076389,-0.1033754,0.033511,-0.06 58864,0.0854904,-0.224521,-0.0901446,-0.0889412,0.0935306,-0.0527831,- 0.0170826,-0.0596636,0.2516609,-0.0460717,-0.0089153,-0.0671678,0.1385 27,0.2888519,0.00627,0.0537147,-0.0625088,0.08713,-0.0101532,0.1030353 ,0.0212521,0.2079194,0.1349518,0.0760121,0.0447636,0.0213437,0.1066507 ,0.0306736,0.0518474,0.1709993,0.1593035,-0.4418524,-0.23853,-0.056645 3,-0.3205383,-0.4906995,0.0203511,0.2590717,0.1959635,-0.6247131,-0.15 06089,-0.1997884,-0.1594352,0.5318,-0.779436,-0.2499841,0.3824809,-0.5 00936,-0.8247088,0.4630189,0.1662633,0.017743,-0.0513547,1.2233167,0.1 551395,-0.8065107,0.5283436,1.5663583,0.2420646,-0.0568699,0.0597308,0 .065754,0.0528086,0.1017784,-0.0331811,0.0448448,0.2643431,0.0987351,0 .0030785,-0.0136026,0.0173149,0.3194936,-0.0177119,-0.007773,-0.119607 8,0.1446341|Polar=131.8469378,-0.0705067,127.2342787,19.6446613,-1.694 4002,60.3640581|HyperPolar=-58.638236,170.0963908,-4.7421262,119.55710 41,-295.8110715,74.808037,81.2314668,205.0382714,-28.130875,-110.94774 98|PG=C01 [X(C8H8O2S1)]|NImag=1||0.58567381,-0.00196928,0.54394334,0.2 9354625,-0.10997901,0.36299282,-0.34264771,0.04399152,-0.19715584,0.60 144748,0.09023670,-0.09557389,0.06894967,0.00020476,0.51876825,-0.2094 7157,0.03725482,-0.20672950,0.30198559,-0.09887788,0.35886852,-0.05418 449,0.00307512,-0.04036323,-0.12682330,-0.09402590,-0.01080052,0.62455 653,-0.02150317,0.01699679,-0.01821955,-0.08734866,-0.17602740,-0.0314 9165,0.01145754,0.59091271,-0.03194593,-0.00192191,-0.01555279,-0.0184 2673,-0.03775023,-0.07026329,0.25782788,-0.09084568,0.33116346,-0.0146 1931,0.01511737,-0.01107743,0.01897210,-0.01175192,0.01077310,-0.08614 943,0.04384771,-0.02516698,0.57943101,-0.00687765,0.00318645,-0.005934 51,-0.00818279,-0.03799592,0.00803915,-0.00197944,-0.21753259,0.038572 80,0.14348370,0.65565504,-0.00531320,0.00734639,-0.00903428,0.01058738 ,0.00309615,0.01221742,-0.01366654,0.06371880,-0.09392459,0.21681352,- 0.07235615,0.30581434,0.02096632,-0.04215717,0.02137035,-0.02241466,-0 .00590643,-0.01360145,0.00712911,0.02899931,-0.00675540,-0.17403642,0. 04362204,-0.08955988,0.54369004,-0.01066587,-0.06706970,0.01266305,-0. 00889589,-0.00884484,-0.00375123,0.02834481,-0.01084809,0.02354188,0.0 4705348,-0.06148896,0.03219857,0.18647027,0.65549640,0.01300284,-0.007 62014,0.01646117,-0.01192125,-0.00170906,-0.00816285,-0.00665249,0.021 17803,-0.00615920,-0.08556749,0.03381137,-0.13539954,0.21796723,-0.022 48478,0.29246086,-0.07449233,0.05338067,-0.01955948,-0.00101885,0.0297 7596,-0.01269427,-0.01001037,-0.00423308,-0.00284324,-0.04575493,-0.02 210181,-0.02811136,-0.25140382,-0.22788357,-0.06439267,0.52756811,0.00 264757,-0.23866621,0.04828727,0.05776233,-0.01085002,0.04350216,-0.021 74250,-0.01261460,-0.01047561,-0.04295167,-0.00672968,-0.02427705,-0.1 8364651,-0.30567290,-0.05357172,0.16801590,0.67359538,-0.00546970,0.08 122210,-0.09307857,-0.02129793,0.02431070,-0.01371530,0.00250409,-0.00 011507,-0.00245719,-0.02350480,-0.01073753,-0.00582526,-0.07648025,-0. 08313885,-0.08751434,0.21454199,-0.03554263,0.28711218,-0.00006854,0.0 0051374,-0.00018636,-0.00167954,0.00079967,0.00105796,-0.01190032,0.02 796257,-0.01461644,-0.00121057,-0.00177504,-0.00408502,0.00026673,0.00 061736,0.00010963,-0.00021585,-0.00035441,0.00012100,0.05092135,0.0000 2199,-0.00067844,0.00022601,-0.00028757,-0.00029747,-0.00058730,0.0158 8958,-0.01289319,0.01127056,0.00108813,0.00096947,0.00066620,-0.000328 73,-0.00015750,-0.00016559,0.00008322,0.00030774,-0.00005051,-0.043284 25,0.24120496,0.00006591,0.00003955,-0.00001575,0.00053654,-0.00019589 ,-0.00255345,-0.01083496,0.01635585,-0.00372446,-0.00273634,0.00257090 ,0.00353932,-0.00003296,-0.00005639,-0.00021402,0.00013965,0.00000490, -0.00010646,0.02320497,-0.06430067,0.05161992,-0.11826101,-0.08533877, -0.02672764,-0.02779635,-0.01575221,-0.01807946,0.00018739,-0.00116041 ,-0.00504280,0.00013984,0.00059011,0.00009358,0.00043989,0.00037117,-0 .00121836,0.00392308,-0.00501373,-0.00075227,0.00005788,0.00005902,-0. 00015739,0.14235454,-0.08549212,-0.12597320,-0.03421727,-0.00390824,0. 00463950,-0.00196169,-0.00110569,-0.00057584,0.00166075,0.00022088,0.0 0048224,0.00005148,0.00053042,-0.00229875,0.00154890,-0.01666271,-0.03 504679,0.00036302,-0.00012157,0.00016742,0.00001036,0.10530895,0.15879 246,-0.02652026,-0.03401705,-0.05162775,-0.02141714,-0.00999249,-0.005 12915,-0.00526723,0.00184521,0.00460571,0.00013931,-0.00007699,-0.0000 1670,-0.00117836,0.00151993,0.00084518,0.00234229,0.00799759,0.0066108 6,-0.00015158,0.00003207,0.00021153,0.05022130,0.03303003,0.04763690,- 0.00952175,0.02383502,-0.01644807,-0.04087805,0.02818755,-0.00707036,0 .00238329,-0.02042958,0.00224083,-0.00090138,-0.00118029,-0.00158723,- 0.00001071,-0.00014237,0.00001701,0.00038282,-0.00059985,-0.00478893,- 0.00066411,-0.00034149,-0.00055606,-0.00108159,0.00076290,0.00062689,0 .05230287,0.01295047,-0.01281338,0.01354184,0.02832794,-0.19257672,0.0 5773351,-0.01023290,-0.03280976,0.00360221,-0.00116737,-0.00090181,-0. 00027625,-0.00065474,0.00031128,-0.00043188,-0.00016813,0.00116259,0.0 0155195,-0.00048581,0.00038937,-0.00019527,0.00063470,0.00078622,-0.00 042287,-0.02933040,0.23858876,-0.01363324,0.02047100,-0.00824879,-0.00 669093,0.05776279,-0.06040766,-0.00126909,-0.00292527,0.00691049,-0.00 123931,-0.00063729,0.00113542,-0.00003444,-0.00013087,0.00000089,-0.00 484831,0.00165372,0.00422932,-0.00050019,-0.00019935,0.00020995,0.0006 3520,-0.00035475,-0.00181537,0.02716153,-0.07531005,0.05954570,0.01104 587,-0.01713602,0.01110434,-0.05972421,-0.02311539,-0.03861523,-0.2968 1918,0.06111247,-0.13895717,0.01270866,0.06924227,-0.01284534,-0.01165 081,-0.00418686,-0.00933754,0.00398126,0.01715901,-0.00265097,-0.03949 268,0.03207398,-0.01081651,0.00006819,0.00088958,0.00023510,-0.0016942 4,-0.00006299,0.00003526,0.46694681,-0.00274696,-0.00193270,-0.0007026 1,-0.01791719,0.00651947,-0.00866640,0.08420620,-0.09194056,0.04683270 ,0.02640298,-0.02163845,0.02188304,-0.00083829,-0.00257899,0.00122662, 0.00074425,0.00007201,0.00050976,0.02988342,-0.20550899,0.04909202,-0. 00004587,0.00019505,-0.00041019,-0.00063018,-0.00113440,-0.00042819,-0 .05278759,0.45757655,-0.00128860,0.00028814,0.00049026,-0.02343958,-0. 00468574,-0.00346266,-0.19526869,0.05711912,-0.16893912,-0.01922442,0. 01060297,-0.00564175,0.00085289,0.00169541,0.00241532,-0.00067697,-0.0 0150974,0.00028879,-0.00834079,0.04930840,-0.04964381,0.00014655,-0.00 005044,-0.00057581,-0.00002225,-0.00021045,-0.00087835,0.29713223,-0.0 5118326,0.31549568,0.00790780,-0.01160486,0.00810696,-0.00966093,-0.00 485172,-0.00820905,0.03594958,-0.04570760,0.03192458,-0.21417564,-0.15 357931,-0.04310486,-0.05827660,-0.02553418,-0.03572246,0.00439659,0.01 927642,-0.00339336,0.00132082,-0.00081377,-0.00131070,-0.00034230,-0.0 0017768,0.00016237,-0.00003965,-0.00010560,0.00023660,-0.04504036,0.00 383973,0.00996398,0.38771759,0.00270489,-0.00373719,0.00261643,-0.0027 1199,-0.00426292,-0.00083328,-0.01151462,-0.05182047,0.01040986,-0.209 57455,-0.28518864,-0.04236409,-0.02134827,-0.00152909,-0.01497479,0.00 279400,0.00697125,0.00040279,-0.00014919,-0.00001926,-0.00003826,-0.00 004336,-0.00000548,-0.00001937,-0.00044843,-0.00038271,-0.00013806,-0. 00562014,-0.00621861,-0.00018780,0.22380928,0.56801664,-0.00167873,0.0 0318382,-0.00195119,0.00163076,0.00304500,0.00348891,-0.00338676,0.014 66802,-0.00022257,-0.05950483,-0.06204490,-0.07224243,-0.01931907,-0.0 1209477,-0.00374694,-0.00396030,-0.00255518,-0.00002836,-0.00017173,0. 00031383,0.00027721,0.00016926,-0.00007148,-0.00025347,0.00029520,0.00 034136,-0.00016249,0.01149435,0.00295711,-0.00541868,0.18292562,-0.035 10113,0.29399060,0.00092464,-0.00208323,-0.00430486,0.00036153,0.00017 345,0.00027925,-0.00161755,-0.00083029,-0.00229895,-0.00887806,0.02118 657,-0.01649663,-0.03906286,0.02349266,-0.00451064,0.00171000,-0.02151 778,0.00278324,-0.00004040,0.00002766,-0.00011552,-0.00004856,-0.00022 257,0.00038844,-0.00027048,0.00017233,0.00038723,-0.00001278,0.0006315 0,-0.00004052,-0.00141761,0.00058064,-0.00101048,0.04958843,-0.0022152 8,-0.00172097,0.00133668,-0.00071903,0.00016937,-0.00065372,0.00059245 ,0.00120842,0.00066563,0.00959653,-0.00944870,0.01107406,0.02298069,-0 .19315843,0.05820350,-0.00926652,-0.03706505,0.00595979,0.00003267,-0. 00005420,0.00007275,0.00008330,-0.00037074,0.00001466,0.00010174,-0.00 024393,-0.00010851,-0.00044853,-0.00016928,-0.00006937,0.00070436,0.00 047976,-0.00027969,-0.02070043,0.24014394,-0.00400502,0.00106853,0.005 09128,0.00025606,-0.00014182,0.00021704,-0.00257527,0.00027240,0.00015 098,-0.01353818,0.01796691,-0.00782012,-0.00415722,0.05850770,-0.06152 842,-0.00069254,-0.00177196,0.00666358,-0.00018716,0.00003009,0.000128 39,0.00029836,-0.00018982,-0.00028980,0.00039987,-0.00005834,-0.000644 21,0.00042672,0.00038344,-0.00023643,-0.00089887,0.00052724,-0.0009221 6,0.02395881,-0.07542329,0.06024514,-0.00539420,0.01038121,-0.01067519 ,0.00080538,-0.00011100,-0.00060981,-0.00006886,-0.00000819,-0.0000534 6,0.00176770,-0.00185004,-0.00352877,-0.02753195,-0.00931359,-0.019230 64,-0.15515435,0.02447312,-0.08299425,0.00000730,0.00004764,-0.0000590 7,0.00049959,0.00004735,0.00039514,-0.00010172,0.00013448,0.00009318,0 .00012597,-0.00012167,0.00026142,-0.00056289,-0.00013822,0.00011148,-0 .00068263,-0.00040440,0.00117897,0.18623700,0.02151024,-0.01422591,0.0 2004105,-0.00018284,-0.00286968,0.00106509,0.00006715,-0.00001401,0.00 005851,-0.00239003,-0.00131718,0.00103912,-0.02051758,0.00066006,-0.01 245433,0.02434317,-0.03893319,0.01567446,-0.00000674,-0.00003072,0.000 01609,0.00054065,-0.00051441,0.00047501,0.00041467,-0.00007311,0.00020 236,-0.00007649,0.00006075,-0.00007630,-0.00027593,0.00009010,-0.00038 325,-0.00048899,-0.00014955,-0.00091448,-0.02291463,0.05728291,-0.0137 5299,0.01251103,-0.00610505,-0.00056668,0.00118973,0.00106820,-0.00024 168,0.00026617,0.00001058,-0.00342499,0.00089710,0.00515012,-0.0163200 7,-0.00502617,-0.00405669,-0.08279270,0.01591891,-0.10066958,-0.000027 41,0.00004327,0.00001175,0.00025980,0.00013724,0.00001625,0.00002298,0 .00002464,-0.00029977,0.00053621,-0.00021749,-0.00019613,-0.00024069,0 .00011535,0.00010748,0.00121596,-0.00083989,-0.00123905,0.11524796,-0. 02471919,0.10641281,-0.00012787,0.00011229,-0.00029088,0.00015826,0.00 035297,0.00004346,-0.00195560,0.00068970,0.00035419,-0.02381380,-0.013 67353,-0.01946863,0.00177561,-0.00233411,-0.00349516,-0.00031212,-0.00 030758,0.00014893,0.00009086,-0.00018338,-0.00006189,0.00000877,-0.000 01109,-0.00000838,0.00000454,-0.00002225,0.00006741,0.00095117,-0.0003 6704,-0.00042561,-0.11648209,0.00344299,-0.09280688,0.00002908,-0.0000 7470,0.00007501,-0.00032448,0.00007344,0.00027606,0.14369219,0.0001313 3,-0.00000262,0.00018128,-0.00005918,0.00004652,0.00017602,0.00000199, -0.00221746,-0.00072284,-0.01865674,0.00137408,-0.01461937,-0.00300102 ,-0.00106395,0.00152167,-0.00026172,0.00048732,-0.00035833,0.00000168, 0.00005691,0.00010745,-0.00003001,-0.00004912,-0.00002028,0.00003880,0 .00001025,-0.00003073,-0.00144375,-0.00203706,0.00027815,-0.00025545,- 0.03403427,0.00407767,0.00006613,-0.00002293,0.00002330,0.00011156,-0. 00011683,-0.00020306,0.00569707,0.04393910,0.00072004,-0.00142486,0.00 110276,-0.00119900,-0.00053418,-0.00092190,0.00436309,-0.00366186,0.00 164560,-0.00744237,0.00295637,-0.00258753,-0.00477047,0.00039142,0.002 04416,0.00094190,0.00193394,-0.00023951,0.00012008,-0.00031675,-0.0000 3879,-0.00004110,-0.00003429,0.00001951,0.00001126,-0.00009940,0.00001 833,-0.00439008,0.00030896,0.00090433,-0.10526942,0.00145179,-0.132633 93,0.00005592,0.00011587,-0.00003623,0.00009034,-0.00005970,-0.0004248 5,0.11764127,-0.00009331,0.15263660,-0.00439931,0.00715547,-0.00484083 ,0.00686980,0.00310922,0.00484167,-0.02271766,0.01376386,-0.01375579,- 0.03577701,-0.03359184,0.00197710,0.00953941,0.00284996,0.00760900,-0. 00335344,-0.00971061,0.00051435,-0.00146504,0.00080710,0.00160510,0.00 008438,0.00002179,-0.00007372,0.00000802,0.00023186,-0.00013261,0.0322 9641,-0.00473929,-0.00777782,0.03472143,0.00257419,-0.00983580,0.00001 712,-0.00024250,-0.00019017,0.00043246,-0.00010688,0.00010452,-0.00437 596,0.00414873,0.01016657,0.02628837,0.00522890,-0.00925843,0.00604193 ,-0.00955371,-0.00399295,-0.00630145,0.02704000,-0.01953638,0.02073044 ,0.02787483,0.03849682,0.00319117,-0.01178205,-0.00269280,-0.00835594, 0.00394196,0.01165852,-0.00081472,0.00074808,-0.00026345,-0.00143406,0 .00020769,0.00028274,0.00012727,0.00011108,-0.00013528,-0.00002276,-0. 04238077,-0.00273725,0.02155181,-0.05131021,-0.00299081,0.01584559,-0. 00001972,-0.00026551,0.00023026,-0.00024166,0.00001426,-0.00008058,0.0 0359566,-0.00395919,-0.01053530,-0.03096329,0.40163040,0.00186419,-0.0 0248209,0.00179926,-0.00210049,-0.00105329,-0.00134828,0.00870380,-0.0 0686312,0.00498242,0.01408211,0.01597315,0.00179754,-0.00463871,-0.001 14236,-0.00304396,0.00136597,0.00398723,-0.00003581,0.00074617,-0.0003 0412,-0.00070166,-0.00014383,-0.00020548,-0.00005442,0.00005126,-0.000 16223,-0.00001356,-0.00818349,0.00717975,0.00030249,-0.01365369,-0.004 47517,-0.00286010,0.00017754,0.00028507,-0.00019993,-0.00016334,0.0000 7486,-0.00023447,0.00446842,-0.00513833,-0.01126587,-0.00172297,-0.033 55717,0.03579899,-0.00024389,0.00073942,-0.00054573,0.00029729,0.00081 769,0.00164856,-0.00343635,0.00037487,-0.00163002,-0.00120644,-0.00090 112,-0.00000295,0.00031778,0.00031178,0.00017326,-0.00016607,-0.000404 92,0.00034970,-0.00030387,-0.00007381,0.00003716,0.00002348,-0.0001904 8,-0.00016728,0.00039517,-0.00025213,-0.00033359,0.00814285,0.00242605 ,-0.00022667,0.00136597,-0.00072276,-0.00021061,0.00004558,0.00000005, -0.00008715,0.00000650,0.00001381,-0.00015724,0.00016723,0.00008238,0. 00035627,0.00111345,0.01088995,-0.00079959,0.02331694,-0.00042786,0.00 058330,-0.00042664,0.00086159,0.00142024,0.00122821,-0.00492574,0.0009 5696,-0.00475331,-0.00022498,-0.00231636,-0.00011158,-0.00011956,0.000 34094,-0.00000073,0.00058834,-0.00039439,0.00049782,0.00035525,-0.0015 5514,-0.00004902,-0.00010852,-0.00033927,-0.00012533,0.00040752,-0.000 70127,-0.00012439,0.00935258,0.00139411,-0.00597920,0.00280880,-0.0003 7938,-0.00093377,-0.00005246,0.00012422,-0.00000962,-0.00031575,0.0000 8843,-0.00029225,0.00018840,0.00020416,0.00043225,-0.00956666,-0.02063 319,-0.01937434,0.06279847,0.31137511,-0.00034029,0.00079107,-0.000457 86,0.00157678,0.00094362,0.00129808,-0.00462003,0.00020836,-0.00442520 ,0.00031085,-0.00130180,0.00009561,-0.00021681,0.00008999,-0.00006178, 0.00030033,-0.00035668,0.00059193,-0.00014447,-0.00060090,0.00074665,- 0.00017217,-0.00037758,-0.00017838,-0.00001353,-0.00029715,-0.00008015 ,0.00907027,-0.00285626,-0.01008107,0.00043090,-0.00023506,-0.00036750 ,0.00002320,0.00021488,-0.00017316,-0.00023862,0.00008171,-0.00035459, 0.00033887,0.00017006,0.00018544,-0.00528555,0.00798928,-0.00238926,0. 04894915,0.23346849,0.19950700,-0.00160150,0.00142502,-0.00132975,0.00 276903,0.00132860,0.00116514,-0.02548552,0.00727618,-0.00213422,-0.004 68733,-0.00643537,0.00060427,0.00147127,0.00010203,0.00125086,-0.00002 918,-0.00228487,0.00025678,-0.00002839,-0.00294095,0.00257727,0.000020 25,0.00011674,0.00015413,-0.00042242,0.00007684,0.00024014,-0.00193005 ,-0.00217078,0.00031897,0.00699958,0.00622171,-0.00159837,-0.00002139, 0.00005503,0.00019899,-0.00011758,0.00001183,0.00006644,-0.00112330,0. 00172720,0.00092969,-0.03545275,0.06313551,-0.00014281,-0.02915453,-0. 06154391,-0.04995790,0.08910035,-0.00357987,0.00644451,-0.00419867,0.0 0698709,0.00191212,0.00395714,-0.01898979,0.01362210,-0.01157460,-0.01 605552,-0.02266299,-0.00125857,0.00789163,0.00152679,0.00551766,-0.003 34188,-0.00799741,0.00012456,-0.00397394,0.00048782,0.00634827,-0.0001 5440,-0.00002369,-0.00000964,-0.00067246,0.00066436,0.00019992,0.02631 805,-0.01185167,-0.01221000,0.03435438,-0.00661625,-0.01136091,0.00004 595,0.00017714,-0.00030414,0.00040557,-0.00007520,0.00026370,0.0009228 2,-0.00103699,0.00162976,0.05370063,-0.38248331,0.04698410,-0.07588290 ,-0.29099913,-0.23867737,-0.00849113,0.69755181,0.00376568,-0.00614119 ,0.00437583,-0.00850203,-0.00488311,-0.00688815,0.03868698,-0.01131722 ,0.01874203,0.00990062,0.01837054,-0.00007159,-0.00415844,-0.00145706, -0.00309247,0.00110392,0.00621524,-0.00169127,0.00340580,0.00425397,-0 .00575095,0.00028370,0.00072785,0.00035555,-0.00027175,0.00062355,0.00 033649,-0.04110416,0.00056750,0.00869960,-0.01896951,-0.00090859,0.007 20951,-0.00014581,-0.00041215,0.00043821,0.00026770,-0.00013509,0.0005 9367,0.00115633,-0.00243368,-0.00232789,0.01546260,-0.01163683,-0.0226 7091,-0.04827062,-0.20500093,-0.18454592,0.03959145,0.21792100,0.20492 526,-0.00116543,0.00090930,-0.00096552,0.00143485,0.00110243,-0.002945 49,-0.03010300,-0.01221237,-0.02464945,-0.00338566,-0.00310204,0.00063 642,0.00102218,0.00017444,0.00081245,-0.00025431,-0.00137144,0.0001182 7,0.00453709,-0.00187912,-0.00171526,-0.00029983,-0.00000789,0.0001597 4,0.00010008,0.00006699,-0.00001999,-0.07944208,-0.06616218,-0.0522675 1,0.00334134,0.00113062,-0.00174516,-0.00000706,0.00007302,0.00002025, -0.00002533,0.00002016,-0.00005690,0.00035959,0.00046361,0.00045967,-0 .00288098,0.00228292,0.00054636,-0.00075742,0.00003335,0.00001802,0.00 019383,-0.00067068,0.00789322,0.10722547,-0.00018926,0.00098719,-0.000 45649,0.00163826,0.00017472,0.00065916,-0.00413683,0.00657271,-0.00199 923,-0.00096416,-0.00166038,0.00003447,0.00081312,0.00008298,0.0003553 5,-0.00038696,-0.00073640,-0.00003743,-0.01093396,-0.02188003,-0.00817 577,-0.00008665,-0.00010446,0.00002208,0.00001544,-0.00005381,0.000016 06,-0.06778069,-0.11832694,-0.06460053,0.00256191,-0.00081677,0.000939 84,-0.00004151,0.00007546,-0.00002530,0.00001012,0.00000518,0.00001992 ,-0.00027978,0.00048994,-0.00034071,-0.00095583,-0.00016304,-0.0001497 6,-0.00023749,0.00045922,0.00029314,0.00215990,0.00136235,-0.00320527, 0.07898019,0.13330208,0.00075855,-0.00121156,0.00096236,-0.00450638,0. 00039206,0.00255310,-0.01332835,-0.01206694,-0.00553121,0.00243005,0.0 0377996,-0.00190185,-0.00114604,-0.00044267,-0.00063491,0.00033133,0.0 0142797,-0.00002707,-0.00043380,0.00017838,0.00618870,0.00023976,-0.00 010420,-0.00039732,0.00000390,-0.00001742,0.00003731,-0.06485098,-0.06 635614,-0.08293824,-0.00453839,0.00054940,0.00046385,0.00005332,0.0000 0932,-0.00000602,-0.00004134,0.00001333,-0.00000922,0.00031225,0.00037 639,0.00002184,0.00277902,-0.00390836,-0.00069727,0.00128801,0.0015104 2,0.00091162,0.00675465,-0.00105766,-0.01975680,0.07400766,0.07683345, 0.10056266,0.00020779,-0.00034599,0.00034234,-0.00047079,-0.00057435,0 .00030072,0.00106301,-0.00204705,-0.00407250,0.00157418,-0.02289858,0. 00705760,-0.00223035,-0.00083163,0.00110818,0.00020542,0.00057029,-0.0 0000651,-0.00013284,0.00003442,0.00022986,0.00002238,0.00000204,-0.000 04029,0.00000869,-0.00011356,-0.00015453,-0.00045603,0.00039263,0.0003 2157,-0.03771827,0.00901353,-0.00139802,-0.00061732,-0.00014851,-0.000 48084,0.00008168,-0.00003491,-0.00014840,0.00127727,0.01123808,-0.0127 4354,-0.00095152,0.00119909,-0.00045570,0.00007463,-0.00011160,-0.0000 3216,-0.00049973,0.00118580,-0.00009034,0.00010619,-0.00018645,-0.0001 1216,0.03845602,0.00023491,-0.00048789,0.00024852,-0.00000492,-0.00035 774,-0.00048890,-0.00202052,-0.00144175,0.00269697,-0.01094871,-0.0312 8095,0.01096181,-0.00100558,-0.00101470,-0.00159334,0.00063760,0.00044 976,0.00017763,0.00017006,-0.00024515,-0.00017251,-0.00006164,-0.00004 395,0.00003091,-0.00010011,-0.00008614,0.00010432,-0.00110960,0.000256 92,-0.00008080,0.00686087,-0.17755547,0.07945351,-0.00042023,0.0002915 0,-0.00017126,-0.00019223,0.00011848,-0.00000792,0.00217845,-0.0020682 6,0.00787965,0.00151522,-0.00297512,0.00042388,0.00021143,0.00037343,0 .00045442,0.00022903,-0.00000047,-0.00115126,0.00016927,0.00022977,0.0 0009407,0.00365652,0.21583809,-0.00030516,0.00062311,-0.00047416,0.000 65179,0.00013456,-0.00012738,-0.00381074,0.00187014,0.00299060,-0.0020 2265,-0.00044763,0.00471472,0.00217928,-0.00088275,-0.00061215,-0.0004 9577,-0.00086932,-0.00010754,0.00007923,0.00020249,-0.00018456,-0.0000 1284,0.00003739,0.00003693,-0.00007222,0.00006225,0.00012599,0.0017146 9,-0.00011978,-0.00058348,0.00155825,0.08320210,-0.08472778,-0.0003992 9,-0.00016554,0.00016079,-0.00005193,0.00000098,0.00021913,-0.00832384 ,0.01670696,-0.00810288,-0.00144371,0.00094160,0.00083379,-0.00037216, 0.00003976,-0.00022661,0.00105762,-0.00229317,0.00112318,-0.00030617,- 0.00018340,0.00019779,0.01037494,-0.09885956,0.08474370||0.00000376,-0 .00000518,0.00000059,-0.00000376,-0.00000057,-0.00000247,0.00000351,-0 .00000636,-0.00000478,0.00002171,0.00001826,0.00001084,-0.00000669,-0. 00000318,-0.00000928,0.00000195,0.00000770,0.00000025,-0.00000019,-0.0 0000686,-0.00000046,-0.00000049,0.00000024,0.00000035,-0.00000196,0.00 000060,0.00000397,-0.00001637,-0.00000993,0.00002282,-0.00007104,0.000 02505,0.00004819,0.00000007,0.00000046,0.00000074,-0.00000022,-0.00000 029,-0.00000037,0.00000706,0.00000334,-0.00000897,0.00001907,-0.000041 34,-0.00000357,0.00000114,-0.00000379,-0.00000672,0.00002408,0.0000320 1,-0.00003577,-0.00000131,0.00000560,0.00000651,0.00001967,-0.00001577 ,-0.00002187|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 11:03:08 2018.