Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS _berny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.706 -1.15046 -0.46303 C -1.56291 -1.55812 0.13423 C -0.589 -0.60232 0.6641 C -0.89264 0.82292 0.51472 C -2.13231 1.19282 -0.16497 C -2.99994 0.26083 -0.62119 H 1.24123 -0.43878 1.80208 H -3.43806 -1.86356 -0.84226 H -1.33325 -2.61559 0.25923 C 0.61134 -1.03487 1.15151 C 0.01756 1.77828 0.86412 H -2.33201 2.25882 -0.28012 H -3.93036 0.53353 -1.11424 H -0.09831 2.81835 0.58371 S 1.98954 -0.1587 -0.60715 O 1.48322 1.19418 -0.5381 O 3.24861 -0.68571 -0.19846 H 0.8522 1.60806 1.53382 H 0.87465 -2.08386 1.18752 Add virtual bond connecting atoms O16 and C11 Dist= 3.99D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4502 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4638 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4649 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3658 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4614 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.365 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3526 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0821 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1108 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0836 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4462 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4248 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2051 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8464 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6014 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.5522 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6886 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.427 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8754 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4167 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4701 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.7824 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0047 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.1068 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5007 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7768 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8617 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3591 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2475 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8262 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9263 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.4097 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.1891 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.8183 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2976 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.6983 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.1861 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.6699 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.1511 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 129.9202 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.2547 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 108.7014 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.0434 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9137 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.9651 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0947 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.315 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6239 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6931 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.368 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4658 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.978 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3852 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.1026 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7753 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.66 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.6461 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2386 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -161.8235 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -1.5502 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 24.9529 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -174.7738 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.516 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -179.0437 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.4457 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.114 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 167.4832 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 62.2482 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -19.9351 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -5.2249 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.4598 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 167.3568 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.9909 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0728 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.5938 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3425 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -54.6816 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -178.8559 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -106.3812 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -77.8436 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 -2.706004 -1.150462 -0.463026 2 6 0 -1.562907 -1.558119 0.134234 3 6 0 -0.588997 -0.602318 0.664102 4 6 0 -0.892643 0.822920 0.514722 5 6 0 -2.132307 1.192820 -0.164967 6 6 0 -2.999944 0.260827 -0.621190 7 1 0 1.241225 -0.438776 1.802078 8 1 0 -3.438062 -1.863560 -0.842258 9 1 0 -1.333248 -2.615586 0.259229 10 6 0 0.611341 -1.034874 1.151511 11 6 0 0.017562 1.778279 0.864123 12 1 0 -2.332013 2.258818 -0.280115 13 1 0 -3.930361 0.533534 -1.114239 14 1 0 -0.098313 2.818345 0.583713 15 16 0 1.989544 -0.158701 -0.607147 16 8 0 1.483216 1.194184 -0.538101 17 8 0 3.248612 -0.685708 -0.198456 18 1 0 0.852200 1.608058 1.533822 19 1 0 0.874648 -2.083861 1.187516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352618 0.000000 3 C 2.460203 1.463836 0.000000 4 C 2.852807 2.502673 1.464861 0.000000 5 C 2.430831 2.825138 2.508322 1.461359 0.000000 6 C 1.450225 2.438095 2.865250 2.459057 1.352606 7 H 4.606279 3.449317 2.161353 2.793305 4.232268 8 H 1.090062 2.136127 3.460784 3.941792 3.391928 9 H 2.133706 1.089313 2.184280 3.476023 3.914383 10 C 3.691188 2.456826 1.365827 2.473634 3.771384 11 C 4.213865 3.763266 2.464785 1.365015 2.454328 12 H 3.434606 3.915638 3.480769 2.182969 1.090639 13 H 2.181507 3.396842 3.951882 3.459044 2.137469 14 H 4.862833 4.636864 3.456612 2.148823 2.709241 15 S 4.801305 3.889463 2.908908 3.244869 4.360251 16 O 4.801309 4.160057 2.994458 2.625067 3.634727 17 O 5.978582 4.901275 3.934235 4.464815 5.699498 18 H 4.925206 4.220932 2.778349 2.167829 3.459131 19 H 4.051739 2.706932 2.147368 3.467758 4.648400 6 7 8 9 10 6 C 0.000000 7 H 4.934490 0.000000 8 H 2.180330 5.560418 0.000000 9 H 3.439006 3.707667 2.491798 0.000000 10 C 4.226427 1.084124 4.589063 2.660121 0.000000 11 C 3.689737 2.700452 5.302458 4.636446 2.889463 12 H 2.134112 4.937669 4.305038 5.004821 4.643414 13 H 1.087723 6.016277 2.462192 4.306782 5.312305 14 H 4.051191 3.726609 5.925163 5.581932 3.958952 15 S 5.007114 2.538265 5.693920 4.222302 2.400000 16 O 4.580042 2.863836 5.801835 4.804430 2.929787 17 O 6.333963 2.844770 6.820075 4.992729 2.983207 18 H 4.614989 2.100674 6.008680 4.923407 2.681280 19 H 4.876622 1.793982 4.771581 2.453417 1.082128 11 12 13 14 15 11 C 0.000000 12 H 2.657198 0.000000 13 H 4.587963 2.495413 0.000000 14 H 1.083418 2.459407 4.773677 0.000000 15 S 3.131332 4.962580 5.981773 3.826238 0.000000 16 O 2.110815 3.969380 5.484087 2.529348 1.446179 17 O 4.199999 6.310331 7.339132 4.908369 1.424787 18 H 1.083556 3.721971 5.571330 1.808584 2.999789 19 H 3.969295 5.594236 5.936071 5.034169 2.858330 16 17 18 19 16 O 0.000000 17 O 2.601149 0.000000 18 H 2.205071 3.742317 0.000000 19 H 3.754156 3.084065 3.708193 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 -2.706004 -1.150462 -0.463026 2 6 0 -1.562907 -1.558119 0.134234 3 6 0 -0.588997 -0.602318 0.664102 4 6 0 -0.892643 0.822920 0.514722 5 6 0 -2.132307 1.192820 -0.164967 6 6 0 -2.999944 0.260827 -0.621190 7 1 0 1.241225 -0.438776 1.802078 8 1 0 -3.438062 -1.863560 -0.842258 9 1 0 -1.333248 -2.615586 0.259229 10 6 0 0.611341 -1.034874 1.151511 11 6 0 0.017562 1.778279 0.864123 12 1 0 -2.332013 2.258818 -0.280115 13 1 0 -3.930361 0.533534 -1.114239 14 1 0 -0.098313 2.818345 0.583713 15 16 0 1.989544 -0.158701 -0.607147 16 8 0 1.483216 1.194184 -0.538101 17 8 0 3.248612 -0.685708 -0.198456 18 1 0 0.852200 1.608058 1.533822 19 1 0 0.874648 -2.083861 1.187516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9765217 0.6889639 0.5914366 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.113606855214 -2.174057758841 -0.874992160612 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 -2.953466640704 -2.944418009911 0.253665669515 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.113043324730 -1.138216022880 1.254971076095 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 -1.686850900455 1.555093515109 0.972683786364 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 -4.029476303887 2.254103390512 -0.311742279170 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 -5.669072751105 0.492891987920 -1.173878804694 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 2.345575041246 -0.829166695705 3.405434061892 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 -6.496996091481 -3.521617579134 -1.591636781439 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 -2.519474179314 -4.942741067608 0.489871987495 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 1.155266699760 -1.955628573191 2.176040600799 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 0.033187412159 3.360460252380 1.632955986921 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 -4.406865797188 4.268547697527 -0.529340463920 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 -7.427306031142 1.008233666674 -2.105606384787 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 -0.185784453437 5.325900169223 1.103057881998 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.759693051688 -0.299901756998 -1.147341380610 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.802871993459 2.256680455340 -1.016863350039 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.138986678336 -1.295800838759 -0.375027317635 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.610424627701 3.038789059899 2.898503688388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.652844667293 -3.937926758136 2.244080190213 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 336.8185486683 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) = -0.393776346368E-02 A.U. after 22 cycles NFock= 21 Conv=0.66D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=2.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.60D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.19D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.64D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.73D-09 Max=3.91D-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 -- -1.17198 -1.10103 -1.08521 -1.01808 -0.99217 Alpha occ. eigenvalues -- -0.90541 -0.84705 -0.77440 -0.74604 -0.71699 Alpha occ. eigenvalues -- -0.63609 -0.61295 -0.59376 -0.56003 -0.54451 Alpha occ. eigenvalues -- -0.54101 -0.53100 -0.52006 -0.51169 -0.49633 Alpha occ. eigenvalues -- -0.48242 -0.45658 -0.44343 -0.43491 -0.42904 Alpha occ. eigenvalues -- -0.40157 -0.38193 -0.34441 -0.31402 Alpha virt. eigenvalues -- -0.03727 -0.01326 0.02241 0.03161 0.04016 Alpha virt. eigenvalues -- 0.08960 0.10216 0.13876 0.14053 0.15556 Alpha virt. eigenvalues -- 0.16574 0.18135 0.18770 0.19141 0.20441 Alpha virt. eigenvalues -- 0.20742 0.21113 0.21325 0.21368 0.22082 Alpha virt. eigenvalues -- 0.22164 0.22317 0.23460 0.28280 0.29215 Alpha virt. eigenvalues -- 0.29759 0.30364 0.33449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17198 -1.10103 -1.08521 -1.01808 -0.99217 1 1 C 1S 0.00650 0.27047 -0.19604 0.37581 -0.15470 2 1PX 0.00448 0.07693 -0.04660 0.01538 -0.09508 3 1PY 0.00190 0.05977 -0.04026 0.06298 0.09980 4 1PZ 0.00197 0.03966 -0.02468 0.00816 -0.04943 5 2 C 1S 0.01741 0.29417 -0.18769 0.15085 -0.36992 6 1PX 0.00908 -0.00759 0.02367 -0.16264 -0.04273 7 1PY 0.00753 0.10492 -0.05908 0.01424 -0.01297 8 1PZ 0.00299 -0.00508 0.01090 -0.08339 -0.02121 9 3 C 1S 0.05992 0.36858 -0.16023 -0.27695 -0.31468 10 1PX 0.02732 -0.03497 0.05006 -0.15306 -0.04373 11 1PY 0.00688 0.04175 -0.00100 -0.06900 0.19250 12 1PZ -0.00125 -0.03202 0.02106 -0.06752 -0.00878 13 4 C 1S 0.04089 0.36766 -0.14834 -0.29266 0.28520 14 1PX 0.01894 -0.00818 0.04906 -0.17061 -0.04756 15 1PY -0.01027 -0.05417 0.03403 -0.02773 0.20456 16 1PZ 0.00207 -0.02068 0.01742 -0.07685 -0.03574 17 5 C 1S 0.01002 0.29310 -0.18163 0.13218 0.38989 18 1PX 0.00618 0.03405 0.00088 -0.13876 0.02733 19 1PY -0.00402 -0.09459 0.06378 -0.09254 0.00600 20 1PZ 0.00231 0.01728 -0.00186 -0.07139 0.01453 21 6 C 1S 0.00542 0.26489 -0.19105 0.35981 0.18944 22 1PX 0.00391 0.09318 -0.05764 0.03865 0.05125 23 1PY -0.00063 -0.01722 0.01518 -0.05831 0.13400 24 1PZ 0.00173 0.04890 -0.03102 0.02099 0.02691 25 7 H 1S 0.05108 0.06359 -0.01655 -0.13943 -0.09286 26 8 H 1S 0.00111 0.07794 -0.06011 0.14496 -0.06313 27 9 H 1S 0.00674 0.09012 -0.05799 0.03869 -0.17017 28 10 C 1S 0.08283 0.17394 -0.05926 -0.30814 -0.30543 29 1PX 0.01402 -0.08884 0.03307 0.07420 0.10244 30 1PY 0.02495 0.04493 0.00079 -0.06505 0.01560 31 1PZ -0.02507 -0.03703 0.01136 0.02275 0.04242 32 11 C 1S 0.03390 0.19752 -0.03205 -0.34692 0.30285 33 1PX 0.00674 -0.05116 0.04274 0.04601 -0.09097 34 1PY -0.02131 -0.07939 0.01427 0.09012 -0.02046 35 1PZ -0.00339 -0.02865 -0.00019 0.00620 -0.03893 36 12 H 1S 0.00280 0.09141 -0.05530 0.02970 0.17987 37 13 H 1S 0.00083 0.07527 -0.05775 0.13681 0.07605 38 14 H 1S 0.00776 0.06575 -0.01127 -0.12069 0.14152 39 15 S 1S 0.62572 -0.02439 0.03970 0.03141 -0.00729 40 1PX 0.15459 -0.18676 -0.26360 0.01234 0.03545 41 1PY 0.12397 0.14241 0.31385 0.07999 0.01628 42 1PZ 0.11220 -0.01364 -0.05134 -0.04386 -0.01401 43 1D 0 -0.05722 0.00188 -0.01047 -0.01039 -0.00302 44 1D+1 0.02720 -0.01829 -0.02405 0.00312 0.00414 45 1D-1 -0.00999 0.00892 0.01435 0.00026 0.00183 46 1D+2 0.00107 -0.03353 -0.06902 -0.01597 0.00281 47 1D-2 -0.07839 0.00616 -0.00516 -0.00928 -0.00586 48 16 O 1S 0.41035 0.24903 0.56021 0.13134 0.02915 49 1PX 0.10541 -0.01056 0.04950 0.05989 -0.01659 50 1PY -0.21871 -0.07013 -0.16784 -0.04505 0.01369 51 1PZ 0.01090 0.01228 -0.01360 -0.04458 0.01442 52 17 O 1S 0.47330 -0.30208 -0.47008 -0.02707 0.04553 53 1PX -0.23146 0.08847 0.12874 0.00904 -0.00314 54 1PY 0.12524 -0.03130 -0.02834 0.01124 0.00920 55 1PZ -0.06321 0.03607 0.04480 -0.00969 -0.00824 56 18 H 1S 0.02770 0.07833 0.00238 -0.15346 0.09163 57 19 H 1S 0.03031 0.05268 -0.02738 -0.10367 -0.13736 6 7 8 9 10 O O O O O Eigenvalues -- -0.90541 -0.84705 -0.77440 -0.74604 -0.71699 1 1 C 1S 0.30454 0.26962 0.10333 0.13853 -0.19495 2 1PX 0.08774 -0.18369 -0.14490 -0.00159 0.04950 3 1PY -0.16177 0.08441 0.17022 -0.11130 0.12996 4 1PZ 0.04649 -0.09837 -0.07494 -0.00303 0.02415 5 2 C 1S 0.27053 -0.21006 -0.29372 -0.04756 0.12890 6 1PX -0.17537 -0.12126 -0.02353 -0.15520 0.19736 7 1PY -0.03394 -0.05241 0.20278 -0.04538 0.03827 8 1PZ -0.08957 -0.06811 -0.00911 -0.08871 0.09992 9 3 C 1S -0.15132 -0.16824 0.20434 -0.15531 0.13538 10 1PX -0.15075 0.23548 -0.02625 0.05159 -0.10446 11 1PY 0.04424 -0.02603 0.31629 0.09201 -0.11440 12 1PZ -0.06556 0.10988 -0.00336 0.00109 -0.07502 13 4 C 1S 0.11290 -0.19720 0.22694 0.13191 -0.16078 14 1PX 0.14118 0.18414 0.10089 -0.08644 0.12893 15 1PY 0.13573 0.11495 -0.28335 0.07751 -0.05712 16 1PZ 0.06400 0.08702 0.06310 -0.03858 0.07187 17 5 C 1S -0.29509 -0.17793 -0.28083 0.07929 -0.11210 18 1PX 0.14582 -0.15318 0.06914 0.14610 -0.19713 19 1PY 0.05230 -0.02468 -0.18828 0.05808 -0.06668 20 1PZ 0.07478 -0.08550 0.04039 0.08042 -0.10637 21 6 C 1S -0.26035 0.30598 0.09684 -0.15948 0.19412 22 1PX -0.03283 -0.12712 -0.05932 0.05557 -0.07855 23 1PY -0.20758 -0.14213 -0.22820 -0.06428 0.10556 24 1PZ -0.01750 -0.06849 -0.02953 0.02984 -0.04324 25 7 H 1S -0.12979 0.20952 -0.07708 0.10768 -0.17918 26 8 H 1S 0.15320 0.18071 0.05442 0.10773 -0.16743 27 9 H 1S 0.11253 -0.08198 -0.25442 -0.02096 0.06823 28 10 C 1S -0.32988 0.32127 -0.16935 0.09956 -0.24025 29 1PX 0.03876 0.09346 -0.08089 0.15767 -0.12406 30 1PY 0.00037 0.01267 0.15560 0.00820 0.02582 31 1PZ 0.01270 0.05379 -0.03535 0.01921 -0.11517 32 11 C 1S 0.37433 0.26623 -0.15613 -0.11285 0.21501 33 1PX -0.01929 0.09801 -0.02927 -0.13667 0.11815 34 1PY -0.00290 0.03999 -0.18349 -0.06142 0.09632 35 1PZ -0.00281 0.05395 0.00335 -0.02183 0.09500 36 12 H 1S -0.12198 -0.07036 -0.24878 0.04877 -0.06234 37 13 H 1S -0.12545 0.19752 0.04867 -0.11853 0.15794 38 14 H 1S 0.17070 0.12990 -0.17680 -0.07978 0.13550 39 15 S 1S -0.03314 0.01134 0.01082 0.42254 0.30506 40 1PX 0.03970 -0.04095 0.00359 -0.07018 -0.00607 41 1PY 0.01676 -0.04240 0.01433 -0.03664 -0.00771 42 1PZ -0.01755 0.06325 -0.02118 -0.00242 -0.04221 43 1D 0 -0.00334 0.01048 -0.00338 0.00893 0.00047 44 1D+1 0.00440 -0.00607 0.00073 -0.00585 -0.00157 45 1D-1 0.00352 0.00230 0.00031 -0.00286 0.00560 46 1D+2 0.00473 0.00507 0.00154 -0.00696 0.00326 47 1D-2 -0.00592 0.00785 -0.00380 0.00863 0.00260 48 16 O 1S 0.04689 -0.03982 -0.03707 -0.42253 -0.29115 49 1PX -0.02915 -0.04508 0.00896 0.08541 0.04894 50 1PY 0.03252 0.01899 -0.03484 -0.25056 -0.15441 51 1PZ 0.02883 0.06437 -0.02003 -0.03995 0.01411 52 17 O 1S 0.06176 -0.03856 0.00606 -0.42139 -0.28672 53 1PX 0.00657 -0.01461 0.00378 -0.19906 -0.15230 54 1PY 0.00776 -0.01127 0.00696 0.06269 0.07190 55 1PZ -0.00910 0.02407 -0.01157 -0.04751 -0.07292 56 18 H 1S 0.15759 0.19032 -0.07574 -0.11420 0.17325 57 19 H 1S -0.14575 0.15501 -0.17916 0.06711 -0.15011 11 12 13 14 15 O O O O O Eigenvalues -- -0.63609 -0.61295 -0.59376 -0.56003 -0.54451 1 1 C 1S -0.03508 -0.03195 -0.18284 -0.00335 -0.02481 2 1PX 0.27635 0.12194 0.10468 0.02662 -0.14625 3 1PY 0.19003 -0.27884 0.12596 -0.01187 -0.09388 4 1PZ 0.14601 0.06606 0.05545 0.10279 -0.02613 5 2 C 1S -0.00311 0.08012 0.17676 0.00356 -0.00065 6 1PX -0.12541 -0.19836 0.06897 -0.11495 0.05045 7 1PY 0.24638 -0.18821 -0.20835 -0.02173 -0.07289 8 1PZ -0.06278 -0.09996 0.03873 0.06575 0.09583 9 3 C 1S -0.10342 -0.02447 -0.20884 -0.00345 0.03029 10 1PX -0.14814 0.07809 -0.15006 -0.04880 -0.14711 11 1PY 0.07537 0.27097 0.03549 0.03293 0.08267 12 1PZ -0.06892 0.05253 -0.06364 0.23109 0.05070 13 4 C 1S -0.09581 -0.01402 0.21384 0.01211 0.06297 14 1PX -0.10927 0.19020 0.11324 -0.05825 -0.11653 15 1PY -0.14311 -0.19979 0.12924 -0.00179 -0.13441 16 1PZ -0.05435 0.10934 0.05214 0.23211 0.02049 17 5 C 1S -0.00235 0.07458 -0.17489 -0.00674 0.01350 18 1PX -0.00844 -0.24783 0.03356 -0.10075 0.04449 19 1PY -0.27947 0.06429 -0.22011 -0.05089 -0.00052 20 1PZ -0.00198 -0.12937 0.01883 0.06861 0.07278 21 6 C 1S -0.03936 -0.02252 0.19201 0.01145 -0.01471 22 1PX 0.32132 -0.00539 -0.14259 0.01269 -0.11515 23 1PY -0.03457 0.31706 0.03528 0.04609 0.03041 24 1PZ 0.17092 -0.00228 -0.07541 0.09440 -0.01800 25 7 H 1S 0.19122 0.13699 0.10588 0.10360 0.07056 26 8 H 1S -0.25626 0.03445 -0.21208 -0.03524 0.11052 27 9 H 1S -0.17520 0.11642 0.24487 0.00472 0.06683 28 10 C 1S 0.06952 -0.06357 0.02686 0.06619 -0.00638 29 1PX 0.26096 0.06714 0.28137 -0.07185 0.07165 30 1PY -0.00201 0.31083 -0.17596 0.01712 -0.03921 31 1PZ 0.12706 0.05988 0.12561 0.24559 0.13841 32 11 C 1S 0.06072 -0.05863 -0.02534 0.05354 -0.03220 33 1PX 0.23344 0.17816 -0.20637 -0.08424 0.11660 34 1PY 0.11622 -0.26514 -0.28000 0.01368 0.02091 35 1PZ 0.10225 0.12724 -0.07918 0.22478 0.05309 36 12 H 1S -0.17751 0.10983 -0.24801 -0.03149 -0.00473 37 13 H 1S -0.25402 0.04336 0.20995 -0.02385 0.07490 38 14 H 1S 0.06696 -0.22695 -0.17465 -0.00044 -0.01583 39 15 S 1S -0.00219 -0.02819 -0.02030 -0.07082 -0.01100 40 1PX -0.01661 -0.05194 -0.02703 0.22189 0.32198 41 1PY -0.03467 -0.00263 -0.01225 0.29801 -0.14320 42 1PZ 0.10698 0.12691 0.02233 -0.29812 0.00345 43 1D 0 0.01263 0.00992 0.00163 -0.01943 0.00717 44 1D+1 -0.00061 -0.00321 0.00278 -0.01182 0.01921 45 1D-1 0.00641 0.01306 -0.00538 -0.00304 -0.00526 46 1D+2 0.00210 0.00416 -0.00668 -0.02658 0.05248 47 1D-2 0.00673 -0.00082 -0.00667 0.04141 0.02534 48 16 O 1S 0.01406 -0.02619 0.01533 -0.11722 0.24006 49 1PX -0.02754 -0.05450 -0.03093 0.40933 0.07092 50 1PY 0.04360 -0.03377 -0.02539 -0.06468 0.49507 51 1PZ 0.11684 0.14765 -0.01779 -0.29929 0.05444 52 17 O 1S -0.03405 0.02941 0.02208 0.05465 -0.32391 53 1PX -0.04546 0.00645 0.00579 0.28288 -0.39570 54 1PY -0.00462 -0.01097 -0.03414 0.20290 0.19737 55 1PZ 0.06076 0.09080 0.03898 -0.20874 -0.20754 56 18 H 1S 0.19095 0.15249 -0.12319 0.07205 0.07648 57 19 H 1S 0.07614 -0.20583 0.18023 0.01329 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54101 -0.53100 -0.52006 -0.51169 -0.49633 1 1 C 1S -0.02233 0.02724 0.03918 -0.05950 0.01139 2 1PX -0.19916 0.22966 0.14785 0.10443 -0.12086 3 1PY 0.00851 0.07498 0.16341 -0.01282 0.31035 4 1PZ -0.06736 0.13529 0.05969 0.03908 0.11243 5 2 C 1S 0.02095 0.06585 -0.00369 0.05649 0.06016 6 1PX 0.17350 -0.11607 -0.08170 -0.07555 0.07463 7 1PY -0.00621 0.43512 0.00109 -0.11519 -0.09360 8 1PZ 0.13472 -0.03633 -0.06165 -0.04644 0.22432 9 3 C 1S 0.02767 0.05084 -0.03571 0.02667 -0.03941 10 1PX -0.20162 -0.19381 0.23586 0.10020 -0.01769 11 1PY -0.02556 -0.01096 -0.15640 0.10524 -0.16672 12 1PZ -0.04191 -0.05856 0.09740 0.05315 0.18378 13 4 C 1S 0.02842 -0.03884 -0.03269 -0.00816 -0.05783 14 1PX -0.20516 0.13827 0.16188 -0.08823 -0.13530 15 1PY -0.06574 0.03789 0.26375 -0.04140 0.18122 16 1PZ -0.02384 0.09042 0.04851 -0.11780 0.12944 17 5 C 1S 0.02004 -0.06511 -0.00955 -0.07133 0.04370 18 1PX 0.14406 -0.06144 -0.06297 0.08788 0.04643 19 1PY 0.09103 0.44797 -0.02162 -0.09910 0.13823 20 1PZ 0.12510 -0.02744 -0.05646 0.00243 0.20118 21 6 C 1S -0.02203 -0.03216 0.03967 0.05409 0.02122 22 1PX -0.17183 -0.28630 0.17466 -0.09791 -0.01702 23 1PY -0.09995 -0.03497 -0.08077 0.04053 -0.30982 24 1PZ -0.05204 -0.14297 0.07340 -0.08370 0.16740 25 7 H 1S 0.08746 0.11722 -0.11577 0.22668 0.16158 26 8 H 1S 0.10122 -0.16917 -0.15099 -0.09167 -0.11855 27 9 H 1S 0.05374 -0.28906 -0.02383 0.08695 0.12719 28 10 C 1S -0.04434 0.01882 0.00960 0.03629 -0.03521 29 1PX 0.12843 0.14788 -0.24044 0.02328 -0.05409 30 1PY 0.00277 0.00429 0.06432 0.44508 0.33402 31 1PZ 0.08954 0.11532 -0.11165 0.10701 0.14369 32 11 C 1S -0.02706 -0.02137 -0.00773 -0.03196 -0.03187 33 1PX 0.10436 -0.11569 -0.17888 -0.17637 0.02000 34 1PY 0.07733 -0.04344 -0.19022 0.42253 -0.13906 35 1PZ 0.11276 -0.05707 -0.11326 -0.25746 0.15295 36 12 H 1S 0.04835 0.29797 -0.01189 -0.11272 0.10392 37 13 H 1S 0.09441 0.19924 -0.12905 0.12888 -0.09309 38 14 H 1S 0.00964 -0.01270 -0.10727 0.34667 -0.15005 39 15 S 1S -0.09392 -0.01140 -0.09211 -0.00747 0.03208 40 1PX 0.00538 0.02884 0.20934 0.00790 -0.09375 41 1PY 0.23968 -0.01242 0.12363 0.01478 -0.14124 42 1PZ 0.35153 0.00605 0.25048 0.04248 -0.02612 43 1D 0 0.02703 0.00251 0.01956 0.01175 -0.00785 44 1D+1 0.01168 0.00540 0.02303 0.00886 -0.00145 45 1D-1 0.03656 -0.00680 0.02500 -0.01089 -0.01166 46 1D+2 -0.03357 0.00136 0.02663 0.00685 -0.01058 47 1D-2 0.05206 0.00082 0.05995 0.01247 -0.05276 48 16 O 1S -0.15615 0.02871 0.01965 0.00775 0.05303 49 1PX 0.25249 0.00873 0.20074 0.01384 -0.15054 50 1PY -0.16091 0.04349 0.16623 0.04475 -0.02395 51 1PZ 0.33370 -0.03283 0.25887 -0.06081 -0.03576 52 17 O 1S 0.05693 -0.02612 -0.13267 -0.00845 0.00649 53 1PX 0.12716 -0.03991 -0.11387 -0.01488 -0.11240 54 1PY 0.18510 0.01135 0.34826 0.04717 -0.23820 55 1PZ 0.39015 0.00108 0.15840 0.06502 -0.03577 56 18 H 1S 0.10476 -0.09364 -0.13079 -0.26496 0.09602 57 19 H 1S -0.00077 0.02687 -0.08887 -0.27726 -0.25556 21 22 23 24 25 O O O O O Eigenvalues -- -0.48242 -0.45658 -0.44343 -0.43491 -0.42904 1 1 C 1S 0.00523 0.02979 0.00465 0.01624 0.00881 2 1PX -0.10062 -0.26721 0.09869 -0.02305 -0.02696 3 1PY -0.17110 -0.04223 0.02859 0.29116 0.08156 4 1PZ 0.28901 -0.12780 -0.25151 0.06500 -0.01203 5 2 C 1S -0.04404 0.01108 0.00348 -0.02449 -0.00547 6 1PX -0.22638 0.26899 0.14463 -0.06928 0.01244 7 1PY 0.06609 0.09928 -0.02159 -0.30851 -0.08248 8 1PZ 0.20586 0.18583 -0.20634 0.01999 0.01914 9 3 C 1S 0.03923 0.05615 0.00951 0.00525 0.01709 10 1PX -0.07836 -0.26525 0.03235 0.03854 -0.02777 11 1PY 0.02389 -0.07459 0.02272 0.35232 0.11526 12 1PZ 0.21425 -0.06622 -0.09146 0.01883 0.00902 13 4 C 1S 0.02228 -0.06486 0.00637 0.01601 0.00848 14 1PX -0.06768 0.29201 -0.00687 0.13342 0.11078 15 1PY -0.00946 0.02685 -0.00127 -0.32121 -0.09140 16 1PZ 0.28033 0.06758 0.14046 0.06936 0.04554 17 5 C 1S -0.03465 -0.00544 -0.00276 -0.01367 -0.02078 18 1PX -0.23848 -0.26308 -0.00415 -0.12285 -0.08962 19 1PY -0.11988 -0.02014 0.02237 0.25905 0.07495 20 1PZ 0.20736 -0.21553 -0.09631 -0.01553 -0.06743 21 6 C 1S -0.00129 -0.02879 0.00155 0.01626 0.00634 22 1PX -0.12214 0.29125 0.13052 0.04781 0.07403 23 1PY 0.18956 0.05214 -0.02387 -0.27437 -0.06698 24 1PZ 0.28639 0.10476 -0.14921 0.10431 0.02475 25 7 H 1S -0.14255 0.18745 0.00862 -0.11443 -0.00855 26 8 H 1S 0.06558 0.23128 0.00516 -0.16441 -0.02226 27 9 H 1S -0.09087 -0.00885 0.02423 0.23528 0.07138 28 10 C 1S -0.01914 -0.04934 -0.01234 -0.01971 -0.01079 29 1PX -0.11362 0.19562 0.05483 0.04776 0.04124 30 1PY -0.17201 0.08319 0.04003 -0.19173 -0.04312 31 1PZ -0.01684 0.21795 -0.07080 -0.06539 0.01949 32 11 C 1S 0.01645 0.04177 0.02824 -0.02294 -0.01363 33 1PX -0.19987 -0.18615 -0.11329 0.03806 -0.08179 34 1PY 0.12588 -0.04034 0.01761 0.15157 0.07803 35 1PZ 0.01724 -0.19217 0.22371 -0.04657 -0.11769 36 12 H 1S -0.09290 0.04018 0.02598 0.24025 0.07609 37 13 H 1S 0.01558 -0.25038 -0.04110 -0.12427 -0.07531 38 14 H 1S 0.11294 0.05178 -0.00805 0.12967 0.09140 39 15 S 1S 0.00241 -0.01237 -0.01492 0.00725 -0.00257 40 1PX -0.09263 0.01065 0.00361 -0.01281 0.04437 41 1PY -0.09294 0.03413 -0.06863 0.03000 -0.04458 42 1PZ 0.16061 0.00407 0.04200 0.00456 0.01293 43 1D 0 0.00530 0.00504 0.02573 0.01440 -0.03442 44 1D+1 0.03556 0.02029 0.05634 0.03589 -0.10557 45 1D-1 -0.02290 -0.01456 -0.08569 -0.02801 0.09047 46 1D+2 -0.04081 0.02531 -0.11835 0.03726 -0.11373 47 1D-2 -0.03454 -0.00585 0.01939 0.01758 -0.01572 48 16 O 1S 0.03723 -0.00833 0.04625 -0.00811 -0.00435 49 1PX -0.01909 -0.10683 0.42458 -0.11515 0.41262 50 1PY -0.04195 -0.02523 0.15986 0.00961 -0.01509 51 1PZ 0.02063 -0.09218 -0.36312 -0.15742 0.51171 52 17 O 1S -0.00429 -0.00660 -0.00519 0.00080 0.00270 53 1PX -0.19943 -0.01085 -0.23482 0.00065 0.06464 54 1PY -0.20077 0.11343 -0.35201 0.18986 -0.47471 55 1PZ 0.28167 0.05742 0.39005 0.15254 -0.38278 56 18 H 1S -0.13201 -0.17658 0.04375 -0.05439 -0.11976 57 19 H 1S 0.09152 -0.04889 -0.02425 0.15488 0.04080 26 27 28 29 30 O O O O V Eigenvalues -- -0.40157 -0.38193 -0.34441 -0.31402 -0.03727 1 1 C 1S 0.00437 0.00099 0.00123 0.00315 -0.00098 2 1PX 0.08977 0.19432 0.04802 0.11229 -0.17103 3 1PY 0.00847 0.00313 -0.00131 -0.00072 0.00203 4 1PZ -0.08517 -0.38886 -0.08995 -0.19458 0.32509 5 2 C 1S -0.02390 0.00042 -0.00258 -0.00869 -0.00605 6 1PX -0.12017 0.21726 -0.03246 0.13853 0.12765 7 1PY -0.03511 -0.00556 0.00072 -0.00503 -0.00873 8 1PZ 0.09112 -0.40049 0.05923 -0.30007 -0.26449 9 3 C 1S 0.01755 0.01257 0.00185 0.00132 0.00822 10 1PX -0.13250 -0.02590 -0.11272 -0.04388 0.14723 11 1PY 0.01447 0.02673 -0.00261 -0.02091 0.03074 12 1PZ 0.40792 0.03001 0.21355 0.14410 -0.30016 13 4 C 1S 0.01091 0.00683 0.00993 0.00194 0.00304 14 1PX -0.01993 -0.18580 -0.11922 0.11702 0.03879 15 1PY -0.03869 -0.00899 0.01512 -0.01979 -0.02034 16 1PZ -0.01319 0.40269 0.25240 -0.23486 -0.07718 17 5 C 1S 0.00471 -0.01392 -0.00576 0.00886 -0.01012 18 1PX 0.20744 -0.16711 0.04142 -0.12484 0.14251 19 1PY 0.00446 0.00635 -0.00191 0.00288 0.00130 20 1PZ -0.32632 0.23896 -0.10093 0.26736 -0.29894 21 6 C 1S 0.00214 0.00236 0.00208 -0.00205 0.00056 22 1PX 0.18536 0.00369 0.12006 -0.15596 -0.09017 23 1PY -0.01361 0.00152 0.00333 -0.00245 0.00003 24 1PZ -0.39521 0.02966 -0.21482 0.27999 0.17243 25 7 H 1S -0.04298 0.00205 -0.03506 0.01332 0.04196 26 8 H 1S -0.03172 0.00328 0.00074 -0.00631 -0.00157 27 9 H 1S 0.00484 0.00588 -0.00146 -0.00580 0.00479 28 10 C 1S -0.03545 -0.00266 -0.02524 -0.04750 -0.03117 29 1PX -0.27776 -0.00707 -0.02432 -0.24670 -0.17953 30 1PY -0.15118 -0.01375 -0.01769 -0.10005 -0.06097 31 1PZ 0.37401 0.03937 0.01144 0.41425 0.32226 32 11 C 1S -0.00416 -0.02640 -0.02657 0.01764 -0.02726 33 1PX 0.03951 -0.18867 -0.08986 0.22883 -0.27520 34 1PY 0.01862 0.10337 0.02534 -0.09053 0.09656 35 1PZ -0.01274 0.17921 0.07344 -0.32447 0.39261 36 12 H 1S 0.00530 0.00521 -0.00197 0.00218 0.00468 37 13 H 1S 0.01721 -0.01422 -0.00324 0.00504 -0.00229 38 14 H 1S 0.01246 0.05008 0.00160 -0.01351 -0.00265 39 15 S 1S -0.11167 -0.12224 0.43729 0.17543 0.03772 40 1PX 0.04383 0.00078 -0.20714 0.01136 0.01391 41 1PY 0.05404 -0.00053 -0.21139 0.02024 -0.08394 42 1PZ 0.03900 0.09156 -0.10010 -0.16212 -0.21455 43 1D 0 -0.04961 -0.05222 0.14375 0.05969 0.02114 44 1D+1 0.04147 -0.00893 -0.05186 0.02102 0.01879 45 1D-1 -0.00810 0.02819 0.06319 0.00599 0.04933 46 1D+2 -0.01085 0.06095 0.03306 -0.03760 0.01034 47 1D-2 -0.12398 -0.08875 0.23958 0.06257 0.00147 48 16 O 1S -0.01921 0.04124 0.02955 -0.05536 0.05282 49 1PX -0.14262 -0.26890 -0.06825 0.04856 -0.07473 50 1PY -0.23755 -0.17802 0.37838 0.09804 -0.01451 51 1PZ 0.04643 0.16351 0.18070 0.02559 0.20731 52 17 O 1S -0.01727 -0.01169 0.01793 0.00013 0.00117 53 1PX -0.23493 -0.05800 0.41325 0.03478 -0.02624 54 1PY -0.08492 0.13450 0.08435 -0.11275 0.03834 55 1PZ 0.05305 -0.19246 0.14888 0.22265 0.12619 56 18 H 1S 0.00965 -0.06797 -0.04243 0.01226 -0.01075 57 19 H 1S 0.05501 0.00931 -0.00290 0.01676 0.00735 31 32 33 34 35 V V V V V Eigenvalues -- -0.01326 0.02241 0.03161 0.04016 0.08960 1 1 C 1S -0.00029 0.00026 0.00029 -0.00014 0.00039 2 1PX 0.00504 -0.13585 -0.03534 -0.20028 -0.15137 3 1PY -0.00046 0.00030 -0.00099 0.00204 -0.00001 4 1PZ -0.00917 0.26238 0.07244 0.38329 0.29406 5 2 C 1S -0.00655 0.00406 0.01297 0.00520 0.00039 6 1PX 0.05696 0.12539 0.15910 0.13330 0.15196 7 1PY -0.00691 0.00295 0.01222 0.00486 -0.00092 8 1PZ -0.12772 -0.23074 -0.26880 -0.24305 -0.28768 9 3 C 1S 0.00159 -0.00457 0.00351 -0.02965 0.03583 10 1PX -0.10654 0.02951 -0.18706 0.06658 -0.16177 11 1PY 0.00123 -0.01108 -0.01535 -0.01410 0.01102 12 1PZ 0.18290 -0.03481 0.41257 -0.13971 0.35692 13 4 C 1S -0.00611 0.01027 -0.00151 0.02619 -0.03563 14 1PX 0.10516 -0.12588 -0.07055 -0.13106 0.16396 15 1PY -0.00814 0.00275 0.02238 0.00751 -0.00376 16 1PZ -0.20343 0.25215 0.15479 0.28677 -0.35252 17 5 C 1S -0.00077 0.00290 0.00930 0.00148 0.00394 18 1PX 0.08641 0.07008 0.23075 -0.05897 -0.16187 19 1PY -0.00094 -0.00213 -0.00657 0.00135 0.00173 20 1PZ -0.16507 -0.11960 -0.39796 0.11650 0.30963 21 6 C 1S 0.00014 0.00013 0.00056 0.00011 -0.00090 22 1PX -0.11655 0.01786 -0.17098 0.15652 0.15736 23 1PY -0.00059 0.00028 0.00278 0.00062 -0.00294 24 1PZ 0.21974 -0.03289 0.32602 -0.29445 -0.29994 25 7 H 1S -0.04910 -0.00207 -0.02638 0.00834 -0.03096 26 8 H 1S -0.00194 0.00119 0.00404 0.00221 0.00057 27 9 H 1S 0.00046 -0.00395 -0.00525 -0.00448 0.00121 28 10 C 1S -0.04827 -0.00355 0.04679 -0.02553 0.01861 29 1PX -0.08887 -0.01171 0.20876 -0.09459 0.12435 30 1PY -0.04778 -0.01254 0.07938 -0.03328 0.04415 31 1PZ 0.11591 -0.00689 -0.32120 0.15253 -0.17308 32 11 C 1S 0.00332 -0.00532 0.00584 0.01383 0.01079 33 1PX -0.09062 0.10560 0.12349 0.22806 -0.13418 34 1PY 0.02603 -0.03222 -0.03693 -0.06834 0.03403 35 1PZ 0.14315 -0.14749 -0.16947 -0.31356 0.17055 36 12 H 1S 0.00094 0.00065 -0.00348 0.00055 -0.00447 37 13 H 1S -0.00022 0.00156 0.00368 0.00070 0.00094 38 14 H 1S -0.00896 0.00618 0.00706 0.02046 -0.02148 39 15 S 1S 0.03215 0.14882 -0.08674 -0.07452 -0.00468 40 1PX -0.26560 0.35608 -0.03505 -0.33693 0.23873 41 1PY -0.16416 0.42130 -0.06263 -0.20633 -0.16318 42 1PZ 0.62735 0.28807 -0.23709 0.03615 -0.01687 43 1D 0 -0.04901 0.11085 -0.02909 -0.09420 0.01349 44 1D+1 -0.03611 -0.08423 0.02814 0.06051 -0.05441 45 1D-1 -0.02133 -0.03387 -0.00628 -0.01096 0.02729 46 1D+2 0.01093 0.00606 -0.01217 0.00625 -0.09757 47 1D-2 0.03506 0.07319 -0.03929 -0.04359 0.01144 48 16 O 1S 0.01311 -0.10597 0.01579 0.00974 0.07159 49 1PX 0.11157 -0.28117 0.08571 0.23819 -0.04732 50 1PY 0.07628 0.14898 -0.08309 -0.03666 -0.12350 51 1PZ -0.28748 -0.13770 0.06482 -0.06867 0.00893 52 17 O 1S -0.00577 -0.08887 0.03254 0.06864 -0.07038 53 1PX 0.15834 0.13371 -0.08647 -0.06615 0.10955 54 1PY 0.06606 -0.33466 0.08621 0.18961 -0.00575 55 1PZ -0.31576 -0.04609 0.07136 -0.08579 0.07468 56 18 H 1S 0.02392 -0.01459 -0.00208 -0.00201 0.01650 57 19 H 1S -0.00623 0.00667 -0.00239 -0.01058 0.00364 36 37 38 39 40 V V V V V Eigenvalues -- 0.10216 0.13876 0.14053 0.15556 0.16574 1 1 C 1S -0.00067 0.08280 0.01119 -0.17695 0.15598 2 1PX -0.04491 -0.07087 0.13484 0.05532 -0.18104 3 1PY 0.00429 0.28606 0.02532 -0.35476 0.33300 4 1PZ 0.08106 -0.04299 0.06371 0.02764 -0.09290 5 2 C 1S 0.00370 0.07833 0.17017 -0.09929 -0.14473 6 1PX 0.05053 0.04586 0.32266 -0.08596 -0.29284 7 1PY 0.00641 0.20712 0.23929 -0.13191 -0.11124 8 1PZ -0.08943 0.03060 0.18430 -0.04209 -0.15814 9 3 C 1S 0.00720 0.08160 -0.18718 0.40326 0.23274 10 1PX -0.08160 0.00545 0.35808 -0.13388 -0.15351 11 1PY 0.02482 0.50213 0.17462 0.25569 -0.19326 12 1PZ 0.14714 -0.00198 0.16660 -0.09360 -0.08649 13 4 C 1S -0.02229 -0.05740 -0.08486 -0.35414 -0.18541 14 1PX 0.06445 -0.18744 0.36790 0.10757 0.25312 15 1PY 0.01439 0.45380 -0.03538 0.35622 -0.04427 16 1PZ -0.16210 -0.09077 0.17149 0.08093 0.13726 17 5 C 1S -0.00320 -0.09176 0.14998 0.12140 0.15336 18 1PX -0.05833 -0.12179 0.33604 0.16960 0.32587 19 1PY 0.00410 0.17880 -0.04384 -0.06798 0.08395 20 1PZ 0.09515 -0.07499 0.19079 0.08579 0.17518 21 6 C 1S -0.00119 -0.07344 -0.00802 0.18447 -0.13012 22 1PX 0.04317 -0.03762 0.10019 0.10966 0.03667 23 1PY 0.00292 0.29788 0.06281 -0.33231 0.40271 24 1PZ -0.08397 -0.01422 0.04903 0.06220 0.01654 25 7 H 1S -0.01960 -0.08476 -0.13658 -0.00705 0.09328 26 8 H 1S 0.00264 0.08441 0.17192 -0.05966 -0.07728 27 9 H 1S 0.00567 0.19726 0.00290 -0.03383 0.11996 28 10 C 1S 0.01344 0.02321 -0.05670 -0.08850 -0.06129 29 1PX 0.05029 -0.06777 0.12849 0.06723 0.04993 30 1PY 0.01702 0.08524 0.00592 0.01150 -0.06304 31 1PZ -0.06599 0.01799 0.09642 0.04889 -0.00678 32 11 C 1S -0.01279 -0.04697 -0.08670 0.03832 0.02899 33 1PX -0.11182 0.04511 0.14052 0.02897 0.04556 34 1PY 0.03419 0.12806 0.07593 0.06166 -0.01888 35 1PZ 0.13315 -0.04774 0.10797 -0.02652 0.04495 36 12 H 1S -0.00533 -0.19536 0.00085 0.01318 -0.15819 37 13 H 1S -0.00207 -0.08440 0.15203 0.08122 0.06237 38 14 H 1S -0.02242 -0.14102 0.06750 -0.12666 0.02562 39 15 S 1S 0.00353 0.00109 0.00151 0.00103 0.00004 40 1PX -0.44844 0.01493 -0.00045 -0.00156 -0.00594 41 1PY 0.52552 -0.01491 0.00015 -0.00413 0.00357 42 1PZ -0.11330 0.00599 0.00655 0.00277 -0.00124 43 1D 0 0.03704 -0.00394 -0.00006 -0.00281 0.00091 44 1D+1 0.10547 -0.00441 -0.00121 0.00100 0.00281 45 1D-1 -0.06287 0.00212 0.00044 0.00010 -0.00076 46 1D+2 0.28162 -0.00888 0.00189 -0.00318 0.00140 47 1D-2 -0.00627 -0.00223 0.00176 -0.00160 0.00052 48 16 O 1S -0.15751 0.00293 -0.00017 -0.00082 -0.00127 49 1PX -0.00775 -0.00133 0.00111 0.00394 0.00225 50 1PY 0.32384 -0.01046 0.00397 -0.00162 0.00268 51 1PZ 0.10573 -0.00638 -0.00022 -0.00313 0.00142 52 17 O 1S 0.16476 -0.00553 -0.00039 -0.00071 0.00157 53 1PX -0.29783 0.00960 0.00143 0.00281 -0.00187 54 1PY -0.04683 0.00075 -0.00046 0.00189 0.00044 55 1PZ -0.11865 0.00452 -0.00117 -0.00074 -0.00238 56 18 H 1S -0.00101 0.09740 -0.12836 -0.02447 -0.11521 57 19 H 1S 0.02069 0.14112 0.04010 0.10819 -0.04189 41 42 43 44 45 V V V V V Eigenvalues -- 0.18135 0.18770 0.19141 0.20441 0.20742 1 1 C 1S 0.23907 0.24598 -0.00663 0.42498 0.01297 2 1PX 0.26047 0.02495 0.31588 0.08063 -0.08133 3 1PY -0.05189 0.01147 0.11268 -0.14818 0.02201 4 1PZ 0.13661 0.00909 0.16421 0.04541 -0.04226 5 2 C 1S -0.22745 -0.07204 -0.26231 -0.19791 -0.00582 6 1PX 0.18541 0.11703 0.11987 0.28935 -0.02873 7 1PY -0.24696 0.00984 -0.02093 -0.12154 0.18567 8 1PZ 0.09845 0.07142 0.05970 0.14438 -0.01638 9 3 C 1S 0.26182 0.23441 -0.05161 -0.18186 -0.03543 10 1PX 0.17230 0.30934 -0.13849 -0.26504 0.07435 11 1PY -0.17562 0.01392 0.06980 0.09630 0.04211 12 1PZ 0.06881 0.11203 -0.06509 -0.10543 0.05190 13 4 C 1S 0.26515 -0.26181 -0.26127 0.05684 -0.02360 14 1PX -0.01212 -0.23797 -0.20824 0.11563 0.15637 15 1PY 0.14418 -0.13536 -0.17617 0.07694 0.00417 16 1PZ -0.02381 -0.07500 -0.07180 0.03808 0.09379 17 5 C 1S -0.21293 0.23965 -0.19611 0.19018 0.10488 18 1PX -0.02563 -0.14544 0.12476 -0.10923 -0.01294 19 1PY 0.23951 -0.12499 0.04001 -0.02964 -0.28758 20 1PZ -0.01370 -0.08926 0.05902 -0.05341 -0.00459 21 6 C 1S 0.12793 -0.25848 -0.05579 -0.25624 -0.22008 22 1PX 0.15141 -0.21006 0.25441 -0.00038 -0.05385 23 1PY 0.15240 -0.05898 0.07912 -0.05160 -0.08303 24 1PZ 0.07965 -0.10549 0.13733 -0.00193 -0.02857 25 7 H 1S 0.09266 -0.13584 0.07053 0.10234 0.32018 26 8 H 1S 0.00008 -0.17482 0.33399 -0.33657 -0.06296 27 9 H 1S -0.11518 0.04511 0.16013 -0.03086 0.18083 28 10 C 1S -0.18966 -0.16026 0.03578 0.09225 -0.10675 29 1PX 0.24723 0.32115 -0.14175 -0.27225 -0.08741 30 1PY -0.19687 -0.05334 0.03767 0.11022 -0.25687 31 1PZ 0.06185 0.16838 -0.07099 -0.12869 -0.13384 32 11 C 1S -0.18224 0.24542 0.18031 -0.01693 -0.15596 33 1PX 0.05002 -0.17623 -0.23722 0.13875 -0.24123 34 1PY 0.21047 -0.22946 -0.21815 0.05520 0.26531 35 1PZ -0.02528 -0.07108 -0.11578 0.08828 -0.23116 36 12 H 1S -0.07559 -0.10939 0.14074 -0.14031 0.17079 37 13 H 1S 0.03074 0.00451 0.31176 0.22000 0.13101 38 14 H 1S -0.07160 -0.00701 -0.00377 0.01332 -0.21724 39 15 S 1S 0.00226 0.00081 -0.00246 -0.00148 -0.00093 40 1PX -0.00932 -0.00952 0.00117 0.00583 -0.00265 41 1PY 0.00271 -0.00155 -0.00235 -0.00003 -0.00191 42 1PZ 0.00118 0.00571 -0.00150 -0.00186 -0.00296 43 1D 0 0.00278 -0.00158 -0.00147 -0.00072 0.00158 44 1D+1 0.00640 0.00430 -0.00026 -0.00394 0.00626 45 1D-1 -0.00022 -0.00297 0.00110 0.00235 0.00585 46 1D+2 0.00260 -0.00226 -0.00207 0.00054 0.00143 47 1D-2 -0.00461 0.00149 0.00318 0.00073 -0.00245 48 16 O 1S -0.00159 -0.00048 0.00040 0.00090 -0.00068 49 1PX -0.00741 0.00819 0.00614 -0.00046 -0.00500 50 1PY 0.00164 0.00352 -0.00032 -0.00190 0.00020 51 1PZ 0.00283 -0.00267 -0.00331 -0.00027 -0.00029 52 17 O 1S 0.00107 0.00142 0.00018 -0.00082 -0.00011 53 1PX 0.00179 0.00064 -0.00150 -0.00085 0.00136 54 1PY 0.00077 0.00301 0.00053 -0.00117 -0.00025 55 1PZ -0.00442 -0.00439 0.00012 0.00229 -0.00238 56 18 H 1S 0.17020 -0.04435 0.06590 -0.13873 0.43615 57 19 H 1S -0.12500 0.00266 0.03570 0.09230 -0.15811 46 47 48 49 50 V V V V V Eigenvalues -- 0.21113 0.21325 0.21368 0.22082 0.22164 1 1 C 1S 0.07262 -0.09334 0.15273 0.18744 -0.06724 2 1PX -0.00935 0.13614 -0.17876 -0.11029 -0.15301 3 1PY 0.01603 -0.00205 -0.13940 -0.21109 -0.26289 4 1PZ -0.00383 0.07281 -0.09299 -0.05671 -0.07902 5 2 C 1S -0.22370 -0.16921 0.03179 0.03056 -0.12467 6 1PX -0.07830 -0.02474 0.01526 0.13867 -0.10184 7 1PY 0.14817 0.16726 0.03229 0.10511 0.36820 8 1PZ -0.04302 -0.01875 0.00973 0.07127 -0.05413 9 3 C 1S 0.10858 0.08714 0.01079 -0.07299 -0.07248 10 1PX 0.00849 0.01881 0.02373 0.04467 0.06048 11 1PY -0.11821 0.05871 0.01432 0.19081 -0.10718 12 1PZ -0.00737 0.03304 0.00362 0.04174 0.02418 13 4 C 1S 0.16858 0.01759 -0.06464 -0.15671 0.09571 14 1PX -0.00088 0.00267 -0.01255 -0.11190 -0.04280 15 1PY 0.16855 0.17496 0.02586 -0.06436 -0.12131 16 1PZ -0.02047 -0.03211 -0.00451 -0.05055 -0.01902 17 5 C 1S -0.27259 0.09782 -0.17207 -0.23094 0.02691 18 1PX -0.05518 -0.11094 0.12028 0.21285 -0.04137 19 1PY -0.37067 -0.01011 -0.03351 0.01829 0.35168 20 1PZ -0.02393 -0.05237 0.06652 0.11157 -0.02611 21 6 C 1S -0.13415 0.00361 0.07814 0.31360 0.07435 22 1PX 0.01755 -0.11668 0.10959 -0.02761 0.27822 23 1PY 0.03947 -0.12378 0.12782 0.21528 -0.13578 24 1PZ 0.00795 -0.06353 0.05647 -0.01486 0.14800 25 7 H 1S -0.18802 0.31696 -0.11653 0.23377 -0.13778 26 8 H 1S -0.05448 0.15937 -0.30952 -0.30457 -0.20522 27 9 H 1S 0.31851 0.27545 -0.00248 0.04038 0.41766 28 10 C 1S 0.02345 -0.11259 -0.09712 0.03104 0.10946 29 1PX 0.14227 -0.05122 0.01323 -0.09274 0.08201 30 1PY 0.10188 -0.25651 0.20793 -0.25812 -0.01776 31 1PZ 0.10973 -0.11712 0.04562 -0.10900 0.06272 32 11 C 1S 0.04235 -0.23253 -0.36426 0.23288 0.05230 33 1PX 0.24044 0.15949 -0.17090 0.00524 -0.01710 34 1PY 0.09375 -0.31037 -0.27058 -0.06533 0.04134 35 1PZ 0.13871 0.17846 -0.06882 0.02488 -0.01639 36 12 H 1S 0.50349 -0.09456 0.15498 0.18987 -0.30649 37 13 H 1S 0.10155 -0.09068 0.02414 -0.28835 0.23951 38 14 H 1S -0.06055 0.49548 0.43539 -0.10350 -0.06596 39 15 S 1S 0.00183 -0.00042 -0.00234 -0.00014 0.00093 40 1PX 0.00009 -0.00400 0.00329 -0.00297 0.00127 41 1PY 0.00229 0.00154 -0.00303 0.00056 0.00200 42 1PZ 0.00262 -0.00024 -0.00314 0.00177 -0.00010 43 1D 0 -0.00100 0.00259 0.00518 -0.00431 -0.00025 44 1D+1 -0.00200 0.00636 -0.00430 0.00580 -0.00160 45 1D-1 -0.00447 0.00201 0.00359 0.00003 -0.00356 46 1D+2 -0.00124 0.00213 0.00435 -0.00332 -0.00016 47 1D-2 -0.00219 0.00222 -0.00014 0.00420 0.00058 48 16 O 1S 0.00033 -0.00241 -0.00188 0.00029 0.00055 49 1PX -0.00087 -0.00009 -0.00107 0.00461 -0.00158 50 1PY -0.00096 0.00279 0.00069 0.00088 -0.00069 51 1PZ 0.00236 -0.00135 -0.00369 -0.00081 0.00216 52 17 O 1S -0.00006 0.00057 -0.00055 0.00061 0.00024 53 1PX 0.00064 0.00000 0.00009 -0.00076 -0.00093 54 1PY 0.00027 -0.00080 0.00033 -0.00035 -0.00079 55 1PZ 0.00084 -0.00383 0.00123 -0.00244 0.00147 56 18 H 1S -0.23752 -0.12275 0.35788 -0.19395 0.00388 57 19 H 1S 0.03805 -0.16013 0.27300 -0.24162 -0.12641 51 52 53 54 55 V V V V V Eigenvalues -- 0.22317 0.23460 0.28280 0.29215 0.29759 1 1 C 1S -0.05706 0.06708 -0.00017 0.00029 -0.00016 2 1PX -0.22810 0.08821 -0.00006 0.00022 -0.00027 3 1PY 0.08724 0.01373 0.00028 -0.00031 0.00001 4 1PZ -0.12035 0.04675 0.00017 0.00001 -0.00013 5 2 C 1S 0.32876 -0.08866 -0.00018 -0.00007 0.00063 6 1PX -0.05744 0.05732 -0.00069 0.00055 -0.00041 7 1PY -0.13134 -0.07719 -0.00067 0.00021 0.00042 8 1PZ -0.02756 0.02908 0.00000 0.00104 0.00077 9 3 C 1S 0.06277 -0.01139 0.00163 -0.00182 0.00075 10 1PX 0.07989 -0.19242 0.00086 -0.00209 0.00520 11 1PY 0.15733 0.09751 -0.00018 0.00252 0.00178 12 1PZ 0.04808 -0.10771 -0.00226 -0.00201 -0.00541 13 4 C 1S -0.00200 -0.07736 0.00208 -0.00176 -0.00010 14 1PX -0.12900 0.08127 -0.00154 -0.00090 -0.00176 15 1PY 0.12653 0.06678 0.00280 -0.00016 0.00076 16 1PZ -0.07895 0.04698 0.00431 0.00198 0.00192 17 5 C 1S -0.12609 0.05940 -0.00029 0.00036 -0.00039 18 1PX -0.09316 0.04206 -0.00047 0.00090 0.00016 19 1PY -0.01823 -0.07270 -0.00026 -0.00007 -0.00008 20 1PZ -0.04834 0.02349 -0.00116 0.00035 -0.00031 21 6 C 1S -0.24969 0.00432 -0.00039 0.00029 0.00007 22 1PX 0.30197 -0.10057 -0.00008 0.00003 0.00015 23 1PY -0.02496 0.02139 -0.00023 0.00016 0.00007 24 1PZ 0.15966 -0.05360 0.00022 -0.00042 0.00006 25 7 H 1S 0.07120 -0.41709 -0.00487 -0.01226 0.00308 26 8 H 1S -0.07529 0.02165 0.00019 -0.00013 -0.00004 27 9 H 1S -0.31188 0.00727 -0.00021 0.00032 -0.00035 28 10 C 1S 0.06615 0.53931 0.00335 0.01438 -0.01586 29 1PX 0.04438 0.11534 0.00347 0.00813 -0.02257 30 1PY -0.24272 -0.14302 0.00264 0.00308 -0.01467 31 1PZ -0.01276 0.14028 0.00239 -0.01576 0.02308 32 11 C 1S 0.00916 -0.14993 0.00342 0.00409 0.00597 33 1PX 0.08688 -0.07301 0.01340 0.00524 0.00838 34 1PY -0.12161 -0.04314 0.00232 -0.00332 0.00049 35 1PZ 0.08320 -0.05026 -0.01206 -0.00472 -0.01039 36 12 H 1S 0.07354 0.01873 0.00020 0.00006 0.00035 37 13 H 1S 0.45207 -0.09187 0.00024 -0.00025 0.00003 38 14 H 1S 0.11834 0.10545 0.00031 -0.00008 -0.00082 39 15 S 1S 0.00188 0.00330 -0.11515 0.00520 -0.07855 40 1PX -0.00224 0.00894 -0.01120 -0.01441 -0.04483 41 1PY 0.00163 0.00590 -0.00840 -0.00629 -0.05458 42 1PZ 0.00110 -0.00560 0.00420 0.03752 -0.01909 43 1D 0 -0.00169 -0.00165 0.22935 0.65042 0.67258 44 1D+1 0.00416 -0.00949 0.21311 0.38339 -0.51799 45 1D-1 -0.00275 -0.01243 0.33517 0.43927 -0.45813 46 1D+2 -0.00155 0.00098 0.00173 -0.12689 0.08011 47 1D-2 0.00122 0.00279 0.81407 -0.45553 0.05119 48 16 O 1S -0.00086 -0.00124 0.06305 -0.00448 0.05320 49 1PX 0.00013 -0.00547 -0.02624 0.03005 0.06284 50 1PY 0.00087 -0.00303 -0.21663 0.02796 -0.13649 51 1PZ 0.00101 0.00573 -0.05765 -0.05031 0.02038 52 17 O 1S 0.00039 0.00031 0.06478 -0.00361 0.05005 53 1PX 0.00001 -0.00424 -0.19905 0.04356 -0.10916 54 1PY -0.00078 -0.00420 -0.04237 0.02555 0.06617 55 1PZ -0.00097 0.00837 -0.11163 -0.06406 -0.04949 56 18 H 1S -0.12346 0.19071 0.00370 -0.00237 -0.00055 57 19 H 1S -0.26118 -0.50737 -0.00059 -0.00389 0.00009 56 57 V V Eigenvalues -- 0.30364 0.33449 1 1 C 1S -0.00017 0.00001 2 1PX -0.00006 0.00001 3 1PY 0.00023 0.00003 4 1PZ -0.00002 -0.00005 5 2 C 1S -0.00038 0.00008 6 1PX -0.00045 0.00008 7 1PY -0.00033 -0.00006 8 1PZ -0.00119 -0.00006 9 3 C 1S 0.00250 0.00049 10 1PX -0.00007 -0.00033 11 1PY -0.00157 0.00058 12 1PZ 0.00363 -0.00013 13 4 C 1S 0.00030 0.00062 14 1PX -0.00219 0.00007 15 1PY 0.00064 0.00024 16 1PZ 0.00133 0.00102 17 5 C 1S -0.00052 -0.00003 18 1PX -0.00032 0.00033 19 1PY 0.00008 -0.00012 20 1PZ -0.00013 0.00008 21 6 C 1S -0.00006 0.00004 22 1PX 0.00009 0.00010 23 1PY 0.00005 0.00009 24 1PZ 0.00021 -0.00008 25 7 H 1S 0.00017 -0.00085 26 8 H 1S 0.00011 0.00001 27 9 H 1S 0.00011 -0.00004 28 10 C 1S -0.00174 0.00096 29 1PX 0.00329 -0.00011 30 1PY -0.01088 0.00101 31 1PZ 0.00498 -0.00018 32 11 C 1S 0.00844 0.00903 33 1PX 0.01490 0.01396 34 1PY -0.00490 -0.00384 35 1PZ -0.01407 -0.01820 36 12 H 1S 0.00031 0.00029 37 13 H 1S 0.00012 0.00001 38 14 H 1S -0.00080 0.00119 39 15 S 1S -0.01651 0.01011 40 1PX -0.01197 0.15065 41 1PY -0.00095 -0.14887 42 1PZ -0.00649 0.03045 43 1D 0 -0.07357 0.05313 44 1D+1 -0.61010 0.33782 45 1D-1 0.65098 -0.16420 46 1D+2 0.38061 0.83332 47 1D-2 -0.10488 -0.03048 48 16 O 1S 0.00772 0.08477 49 1PX 0.05856 0.13286 50 1PY 0.00069 -0.15609 51 1PZ -0.12783 0.01819 52 17 O 1S 0.01275 -0.10103 53 1PX -0.08337 0.17335 54 1PY -0.01807 -0.15055 55 1PZ 0.11946 0.04212 56 18 H 1S 0.00011 0.00122 57 19 H 1S -0.00489 -0.00058 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10833 2 1PX -0.05024 0.99922 3 1PY -0.03955 0.03959 1.00325 4 1PZ -0.02704 0.03502 0.02025 0.95045 5 2 C 1S 0.31469 0.43257 -0.14096 0.22575 1.11352 6 1PX -0.42142 -0.24035 0.18693 -0.59196 0.02441 7 1PY 0.16512 0.18965 0.05246 0.10134 -0.06187 8 1PZ -0.22001 -0.59059 0.09923 0.58383 0.00830 9 3 C 1S -0.00142 -0.01427 -0.00464 -0.00986 0.27254 10 1PX 0.00025 0.01945 -0.00606 -0.01830 -0.30812 11 1PY 0.00161 0.02094 0.00821 0.00555 -0.30356 12 1PZ 0.00269 -0.01085 -0.00259 0.03854 -0.17899 13 4 C 1S -0.02492 -0.00201 -0.01702 -0.00999 -0.01172 14 1PX 0.01487 -0.02975 0.02180 0.04258 -0.00052 15 1PY 0.00888 0.00764 -0.00760 0.01078 0.01720 16 1PZ 0.00863 0.04641 0.01275 -0.09568 -0.00381 17 5 C 1S 0.00212 -0.00658 -0.00450 -0.00081 -0.02093 18 1PX -0.00123 0.01055 0.01544 -0.00669 -0.00485 19 1PY 0.01159 -0.00988 0.01862 -0.00666 0.01325 20 1PZ -0.00047 -0.01022 0.00847 0.02694 -0.00144 21 6 C 1S 0.26663 -0.08712 0.46654 -0.04701 0.00144 22 1PX 0.10514 0.11412 0.14841 -0.12808 -0.00884 23 1PY -0.46332 0.14707 -0.63278 0.07917 0.00422 24 1PZ 0.05708 -0.12693 0.08167 0.28761 -0.00286 25 7 H 1S -0.00628 -0.00248 0.00134 -0.01708 0.05096 26 8 H 1S 0.57055 -0.53590 -0.52394 -0.27799 -0.02001 27 9 H 1S -0.01519 -0.01217 -0.00206 -0.00488 0.56825 28 10 C 1S 0.02298 0.01865 -0.00822 0.03405 -0.02090 29 1PX -0.02731 -0.07801 0.01312 0.06944 0.02503 30 1PY 0.00279 -0.01013 -0.00066 0.03518 0.01984 31 1PZ -0.00794 0.07401 0.00249 -0.16491 0.00971 32 11 C 1S 0.00400 -0.00174 0.00046 0.00695 0.02057 33 1PX -0.00480 -0.01392 -0.00169 0.02593 -0.02319 34 1PY -0.00634 0.00519 -0.00343 -0.01360 -0.02207 35 1PZ -0.00156 0.01683 -0.00118 -0.03436 0.00021 36 12 H 1S 0.04837 -0.01150 0.07264 -0.00771 0.00782 37 13 H 1S -0.01815 0.00090 -0.02008 0.00109 0.03934 38 14 H 1S -0.00147 0.00067 0.00098 -0.00492 -0.00817 39 15 S 1S 0.00021 0.01579 -0.00036 -0.03014 0.00191 40 1PX -0.00002 0.00159 0.00024 -0.00351 -0.00354 41 1PY 0.00006 -0.00347 0.00022 0.00742 -0.00208 42 1PZ -0.00100 -0.02000 0.00030 0.03448 0.00620 43 1D 0 -0.00010 0.00522 0.00000 -0.01049 0.00088 44 1D+1 0.00011 0.00256 -0.00012 -0.00452 -0.00101 45 1D-1 0.00008 0.00589 -0.00013 -0.01118 0.00013 46 1D+2 0.00006 0.00121 -0.00011 -0.00175 0.00026 47 1D-2 0.00010 0.00286 0.00007 -0.00567 0.00047 48 16 O 1S -0.00008 0.00221 -0.00014 -0.00453 0.00097 49 1PX 0.00037 -0.01670 0.00056 0.03234 -0.00185 50 1PY 0.00023 0.00427 0.00001 -0.00788 0.00018 51 1PZ 0.00049 0.02547 -0.00059 -0.04716 -0.00036 52 17 O 1S 0.00013 -0.00104 -0.00004 0.00269 -0.00029 53 1PX -0.00058 0.00012 0.00019 -0.00254 0.00287 54 1PY 0.00000 -0.00251 -0.00008 0.00501 0.00067 55 1PZ 0.00064 0.01781 -0.00038 -0.03217 -0.00348 56 18 H 1S -0.00225 -0.00390 -0.00291 0.00787 0.00363 57 19 H 1S 0.00473 0.00712 0.00021 0.00003 -0.01901 6 7 8 9 10 6 1PX 1.01302 7 1PY -0.01913 1.07630 8 1PZ -0.03214 -0.01121 1.05070 9 3 C 1S 0.31159 0.32724 0.17515 1.08910 10 1PX -0.19090 -0.32930 -0.26959 -0.01664 0.90739 11 1PY -0.32247 -0.23295 -0.17378 0.00525 -0.00235 12 1PZ -0.28749 -0.19083 0.17742 0.01052 0.03928 13 4 C 1S -0.01333 -0.02427 -0.00873 0.28114 -0.10798 14 1PX 0.00799 -0.01448 -0.00878 0.08673 0.11747 15 1PY 0.02298 0.03170 0.01538 -0.46422 0.15543 16 1PZ -0.01259 -0.01398 0.01816 0.06927 -0.13409 17 5 C 1S 0.00153 -0.01488 0.00088 -0.00945 0.00537 18 1PX -0.07677 -0.00736 0.11095 -0.01716 0.00459 19 1PY -0.00278 0.00635 -0.00351 0.01349 0.00711 20 1PZ 0.10766 -0.00430 -0.22515 -0.00922 0.01000 21 6 C 1S 0.00526 -0.01274 0.00342 -0.02469 0.01581 22 1PX 0.00475 0.00478 0.01912 -0.00951 -0.02011 23 1PY -0.02269 0.01932 -0.01196 0.01262 -0.01502 24 1PZ 0.02048 0.00454 -0.02015 -0.01272 0.05114 25 7 H 1S 0.05489 0.04140 0.01331 -0.00626 -0.02250 26 8 H 1S 0.01612 -0.00983 0.00857 0.05072 -0.04832 27 9 H 1S 0.16892 -0.77408 0.09108 -0.01424 0.01816 28 10 C 1S -0.01716 0.00186 -0.00675 0.31737 0.45489 29 1PX 0.01220 0.02538 0.02800 -0.45857 -0.30385 30 1PY -0.00266 -0.00128 0.00488 0.16247 0.25331 31 1PZ 0.02458 0.01338 -0.02504 -0.16568 -0.47049 32 11 C 1S 0.02250 0.02407 0.00777 -0.01069 0.00666 33 1PX -0.00744 -0.02784 -0.04552 0.00491 0.02337 34 1PY -0.02821 -0.02145 0.00028 0.02195 -0.02878 35 1PZ -0.02375 0.00252 0.04774 -0.01074 -0.02804 36 12 H 1S -0.00007 0.00262 -0.00010 0.04031 -0.01228 37 13 H 1S -0.04619 0.01786 -0.02335 0.00646 -0.00543 38 14 H 1S -0.00872 -0.01163 -0.00479 0.05178 -0.01708 39 15 S 1S -0.00242 0.00310 0.01183 -0.00551 -0.03791 40 1PX 0.00764 -0.00325 -0.02331 -0.01289 -0.03065 41 1PY 0.00865 -0.00317 -0.02394 0.00100 0.00380 42 1PZ -0.01140 0.00462 0.03680 0.00597 0.05109 43 1D 0 0.00059 0.00084 0.00115 -0.00453 -0.01744 44 1D+1 0.00216 -0.00080 -0.00634 0.00006 -0.00997 45 1D-1 -0.00023 0.00051 0.00122 -0.00154 -0.01541 46 1D+2 -0.00152 0.00011 0.00311 0.00331 0.00618 47 1D-2 -0.00219 0.00077 0.00608 -0.00144 -0.00618 48 16 O 1S -0.00267 0.00148 0.00806 -0.00202 -0.00431 49 1PX 0.00095 -0.00307 -0.00786 0.01211 0.04414 50 1PY -0.00226 -0.00009 0.00475 0.00471 -0.00740 51 1PZ 0.00058 0.00136 -0.00079 -0.00771 -0.05944 52 17 O 1S 0.00008 -0.00049 -0.00140 0.00452 0.00911 53 1PX -0.00512 0.00324 0.01815 -0.00902 -0.00587 54 1PY -0.00424 0.00067 0.00959 0.00388 0.01648 55 1PZ 0.00455 -0.00240 -0.01631 -0.00495 -0.04914 56 18 H 1S 0.00335 0.00463 0.00124 -0.01564 0.01301 57 19 H 1S -0.01341 -0.01607 -0.00687 -0.00533 -0.01346 11 12 13 14 15 11 1PY 0.93132 12 1PZ 0.00454 0.87937 13 4 C 1S 0.46298 -0.02862 1.08717 14 1PX 0.13859 -0.12052 -0.01317 0.99306 15 1PY -0.61293 0.05320 -0.01171 -0.00596 0.97517 16 1PZ 0.10087 0.31255 0.01094 -0.04656 0.00749 17 5 C 1S -0.01051 -0.00285 0.27449 -0.39247 0.11460 18 1PX -0.02406 -0.00110 0.40569 -0.40009 0.15558 19 1PY 0.01721 0.00829 -0.13735 0.16895 0.04108 20 1PZ -0.01068 -0.00995 0.22990 -0.38335 0.08633 21 6 C 1S -0.00059 0.00951 -0.00218 0.00314 -0.00116 22 1PX -0.00172 0.05305 -0.01662 0.00764 -0.01424 23 1PY -0.02178 -0.00920 -0.00545 0.01148 0.00446 24 1PZ -0.00779 -0.08931 -0.01014 0.02629 -0.01094 25 7 H 1S 0.01277 0.03771 -0.01510 0.00559 0.01865 26 8 H 1S -0.04662 -0.02917 0.00582 -0.00541 -0.00076 27 9 H 1S 0.00408 0.01302 0.03989 0.01199 -0.05779 28 10 C 1S -0.14912 0.13506 -0.01345 -0.00578 0.01747 29 1PX 0.23091 -0.54342 0.01570 -0.00274 -0.03105 30 1PY 0.06005 -0.01602 -0.02604 0.00286 0.03134 31 1PZ 0.03502 0.55511 0.00093 0.01813 -0.00630 32 11 C 1S -0.01162 -0.01226 0.31813 0.34165 0.34341 33 1PX 0.02004 -0.04089 -0.34606 -0.02185 -0.37650 34 1PY 0.01844 0.01461 -0.35867 -0.40246 -0.23122 35 1PZ -0.01481 0.04849 -0.11653 -0.39086 -0.08236 36 12 H 1S 0.05824 -0.00125 -0.01690 0.02603 0.00069 37 13 H 1S -0.00062 -0.00440 0.05029 -0.06158 0.01717 38 14 H 1S 0.06932 0.00429 -0.01193 -0.01735 -0.00681 39 15 S 1S -0.00488 0.07231 -0.00037 -0.00456 0.00315 40 1PX -0.00553 0.03268 0.00258 0.03240 0.00283 41 1PY 0.00396 -0.00532 0.00510 0.06176 -0.00565 42 1PZ 0.00925 -0.09205 -0.00235 -0.04420 0.00708 43 1D 0 -0.00153 0.02601 0.00023 -0.00145 0.00238 44 1D+1 -0.00200 0.01597 0.00028 0.00809 -0.00216 45 1D-1 -0.00254 0.02775 -0.00039 -0.01079 0.00182 46 1D+2 0.00037 -0.00170 -0.00255 -0.01277 -0.00125 47 1D-2 -0.00140 0.01048 0.00282 -0.00626 0.00433 48 16 O 1S -0.00157 0.00555 -0.00131 -0.02953 0.00620 49 1PX 0.00390 -0.07340 0.00765 0.00945 -0.00071 50 1PY -0.00137 0.01888 0.00704 -0.00610 0.00662 51 1PZ -0.01034 0.11126 -0.00076 -0.02191 0.00484 52 17 O 1S 0.00101 -0.00900 0.00029 0.00238 -0.00198 53 1PX 0.00130 -0.00525 -0.00164 -0.02315 0.00484 54 1PY 0.00040 -0.02505 -0.00180 -0.02889 -0.00105 55 1PZ -0.00903 0.08913 0.00007 0.02331 -0.00109 56 18 H 1S -0.01883 -0.01635 -0.01333 -0.00997 -0.02385 57 19 H 1S -0.01621 0.00610 0.05097 0.01591 -0.06854 16 17 18 19 20 16 1PZ 1.06969 17 5 C 1S -0.22592 1.11047 18 1PX -0.40450 -0.00783 0.96303 19 1PY 0.09782 0.06801 -0.01336 1.05590 20 1PZ 0.10759 -0.00651 0.00538 -0.00633 0.94774 21 6 C 1S 0.00435 0.31458 -0.31456 -0.35708 -0.16472 22 1PX 0.03025 0.33169 -0.01003 -0.32917 -0.47714 23 1PY 0.00779 0.34186 -0.32686 -0.23353 -0.16874 24 1PZ -0.02782 0.17623 -0.47889 -0.16750 0.64215 25 7 H 1S -0.02343 0.00432 0.00375 -0.00285 0.00693 26 8 H 1S -0.00378 0.03946 -0.03358 -0.03886 -0.01801 27 9 H 1S 0.01062 0.00850 0.00215 -0.00339 0.00045 28 10 C 1S -0.00524 0.01982 0.03031 -0.01123 0.00838 29 1PX 0.02398 -0.03058 -0.02571 0.01487 -0.05160 30 1PY 0.00331 0.01079 0.01903 -0.00364 -0.00393 31 1PZ -0.04054 -0.00253 -0.03014 0.00105 0.04961 32 11 C 1S 0.10964 -0.01890 -0.00667 -0.01128 -0.01086 33 1PX -0.47436 0.02173 0.02603 -0.00927 -0.01620 34 1PY -0.02855 -0.00726 0.00421 -0.00578 0.01771 35 1PZ 0.57985 0.01323 -0.00903 -0.00501 0.04042 36 12 H 1S 0.01436 0.56920 -0.14532 0.78157 -0.08252 37 13 H 1S -0.03640 -0.01777 0.00433 0.01428 0.00162 38 14 H 1S -0.01499 -0.01867 -0.01961 0.00796 -0.00492 39 15 S 1S 0.01229 0.00179 -0.00676 -0.00077 0.01918 40 1PX -0.05697 -0.00197 -0.00211 0.00116 -0.00365 41 1PY -0.10169 0.00025 0.00303 0.00024 -0.00660 42 1PZ 0.08179 -0.00186 0.00671 -0.00010 -0.01756 43 1D 0 0.00350 0.00030 -0.00311 0.00001 0.00673 44 1D+1 -0.01625 0.00038 0.00031 -0.00012 0.00065 45 1D-1 0.01829 0.00039 -0.00280 -0.00018 0.00705 46 1D+2 0.01964 0.00097 -0.00097 -0.00037 0.00514 47 1D-2 0.01610 -0.00056 -0.00273 0.00027 0.00330 48 16 O 1S 0.05586 0.00064 -0.00219 -0.00051 0.00762 49 1PX -0.02220 -0.00521 0.00850 0.00231 -0.03406 50 1PY 0.01850 -0.00039 -0.00352 0.00040 0.00574 51 1PZ 0.04326 0.00397 -0.01302 -0.00103 0.03763 52 17 O 1S -0.00424 0.00039 0.00119 -0.00014 -0.00103 53 1PX 0.04157 -0.00061 -0.00341 0.00007 0.00506 54 1PY 0.04799 0.00025 -0.00006 -0.00027 0.00175 55 1PZ -0.04336 0.00116 -0.00576 -0.00010 0.01408 56 18 H 1S -0.00578 0.05244 0.06498 -0.01237 0.02383 57 19 H 1S 0.01033 -0.00609 -0.00954 0.00455 -0.00385 21 22 23 24 25 21 6 C 1S 1.10569 22 1PX -0.06096 1.06543 23 1PY 0.01254 -0.01718 0.98619 24 1PZ -0.03311 0.00380 -0.00945 1.05844 25 7 H 1S -0.00205 -0.00596 0.00259 0.00859 0.82375 26 8 H 1S -0.01991 -0.00614 0.02558 -0.00296 0.01067 27 9 H 1S 0.04779 0.01783 -0.07122 0.00818 0.00391 28 10 C 1S 0.00413 0.00124 0.00031 0.00121 0.55127 29 1PX -0.00677 0.00396 0.00255 -0.01097 0.46221 30 1PY 0.00376 0.00276 -0.00130 -0.00073 0.47574 31 1PZ -0.00309 -0.01280 0.00095 0.01956 0.45192 32 11 C 1S 0.02342 0.01662 0.02242 0.02336 0.00238 33 1PX -0.02244 -0.07175 -0.02271 0.09073 0.01426 34 1PY -0.01514 0.00325 -0.01619 -0.04471 -0.01582 35 1PZ -0.00757 0.07564 -0.00682 -0.15778 -0.01026 36 12 H 1S -0.01837 -0.01433 -0.01067 -0.00812 -0.00306 37 13 H 1S 0.57188 -0.68128 0.20027 -0.36103 0.00080 38 14 H 1S 0.00419 0.00400 0.00173 0.00364 -0.00062 39 15 S 1S -0.00014 0.00353 0.00035 -0.00698 0.00150 40 1PX 0.00009 -0.01451 -0.00001 0.02793 -0.00890 41 1PY -0.00004 -0.02018 -0.00041 0.03826 0.00473 42 1PZ 0.00049 0.01995 0.00078 -0.03611 0.06496 43 1D 0 -0.00005 0.00010 0.00012 -0.00025 0.00786 44 1D+1 -0.00013 -0.00367 -0.00018 0.00650 -0.01100 45 1D-1 0.00001 0.00331 0.00007 -0.00645 -0.00857 46 1D+2 -0.00007 0.00387 -0.00017 -0.00771 0.00081 47 1D-2 0.00022 0.00343 0.00033 -0.00587 -0.00053 48 16 O 1S 0.00022 0.01011 0.00031 -0.01890 -0.00299 49 1PX 0.00055 -0.00631 0.00021 0.01329 0.01172 50 1PY 0.00038 0.00342 0.00034 -0.00580 0.00428 51 1PZ -0.00024 0.00656 -0.00009 -0.01387 -0.03428 52 17 O 1S 0.00000 -0.00052 -0.00015 0.00086 0.00023 53 1PX -0.00005 0.00992 0.00051 -0.01847 0.00867 54 1PY -0.00004 0.01046 -0.00007 -0.02008 -0.00118 55 1PZ -0.00017 -0.01102 -0.00031 0.02009 -0.02570 56 18 H 1S -0.00791 -0.00968 -0.00754 -0.00513 0.04322 57 19 H 1S -0.00134 -0.00088 -0.00158 -0.00091 0.01674 26 27 28 29 30 26 8 H 1S 0.85845 27 9 H 1S -0.01480 0.84021 28 10 C 1S -0.00757 -0.01006 1.12764 29 1PX 0.01199 0.01156 0.06488 1.08150 30 1PY -0.00100 -0.00610 -0.01484 0.03750 1.17113 31 1PZ 0.00422 -0.00328 -0.00516 -0.03668 0.00930 32 11 C 1S 0.00546 -0.00661 -0.02262 -0.01328 -0.01991 33 1PX -0.00633 0.00735 -0.02799 -0.09463 -0.04063 34 1PY -0.00404 0.00702 0.01657 0.02911 0.01351 35 1PZ 0.00029 -0.00195 0.01815 0.10835 0.04010 36 12 H 1S -0.01424 0.01128 -0.00772 0.01099 -0.00582 37 13 H 1S -0.01120 -0.01199 0.00518 -0.00745 0.00126 38 14 H 1S -0.00079 0.00941 0.00817 0.00547 0.00532 39 15 S 1S 0.00051 -0.00041 0.00599 0.03766 0.02139 40 1PX -0.00065 -0.00107 -0.05404 -0.08529 -0.05329 41 1PY -0.00075 0.00001 -0.03872 -0.08230 -0.01625 42 1PZ 0.00157 0.00131 0.08307 0.15472 0.08465 43 1D 0 0.00020 -0.00017 -0.00060 0.00647 0.00809 44 1D+1 -0.00023 -0.00023 -0.01807 -0.02928 -0.01926 45 1D-1 0.00008 -0.00041 -0.00987 -0.01131 -0.00330 46 1D+2 -0.00002 0.00001 0.00679 0.00985 0.01420 47 1D-2 0.00017 -0.00012 0.00909 0.02156 0.00806 48 16 O 1S 0.00034 -0.00037 0.00450 0.01640 0.00045 49 1PX -0.00060 0.00097 0.01679 0.01085 0.00082 50 1PY 0.00000 -0.00004 0.01313 0.02737 0.02219 51 1PZ -0.00013 -0.00187 -0.03409 -0.03379 -0.02203 52 17 O 1S -0.00017 0.00013 -0.00016 -0.00310 0.00198 53 1PX 0.00097 0.00024 0.02547 0.04409 0.01850 54 1PY 0.00014 0.00010 0.01774 0.02465 0.00376 55 1PZ -0.00089 -0.00130 -0.04676 -0.06184 -0.04040 56 18 H 1S 0.00045 -0.00265 0.00271 -0.00289 0.01351 57 19 H 1S -0.00416 0.01842 0.55078 0.17078 -0.79103 31 32 33 34 35 31 1PZ 1.14774 32 11 C 1S 0.00849 1.13563 33 1PX 0.13382 0.02691 0.97763 34 1PY -0.05445 0.04756 -0.02716 1.07058 35 1PZ -0.22742 0.03669 0.12324 -0.05986 0.93161 36 12 H 1S 0.00099 -0.01172 0.00746 0.01020 -0.00302 37 13 H 1S -0.00033 -0.00654 0.00760 0.00550 0.00342 38 14 H 1S 0.00133 0.55461 -0.11955 0.77357 -0.21656 39 15 S 1S -0.06262 0.00859 0.05157 -0.01818 -0.07616 40 1PX 0.16338 0.00414 0.00655 -0.00304 -0.00974 41 1PY 0.13455 0.02819 0.02016 -0.00458 -0.00931 42 1PZ -0.18887 -0.02050 -0.05932 0.02210 0.05005 43 1D 0 0.00851 0.00082 0.01927 -0.00898 -0.02754 44 1D+1 0.03624 0.00385 0.00426 -0.00099 0.00163 45 1D-1 0.00817 -0.00398 0.01222 -0.00541 -0.02673 46 1D+2 -0.02633 -0.00250 0.00935 -0.00386 -0.01078 47 1D-2 -0.03540 -0.00243 0.01035 -0.00621 -0.02174 48 16 O 1S -0.03000 -0.01041 0.02385 -0.01165 -0.04122 49 1PX -0.01888 -0.03403 -0.10911 0.04686 0.14677 50 1PY -0.04044 0.01819 0.06345 -0.01065 -0.07763 51 1PZ 0.00780 0.01909 0.13408 -0.05197 -0.17988 52 17 O 1S -0.00643 0.00180 -0.00232 0.00093 0.00742 53 1PX -0.04689 -0.00611 0.00274 -0.00053 -0.01587 54 1PY -0.05780 -0.00976 -0.01045 0.00275 0.01030 55 1PZ 0.07087 0.00728 0.03678 -0.01458 -0.04419 56 18 H 1S 0.00362 0.55875 0.62093 -0.16498 0.48830 57 19 H 1S 0.00761 0.00943 0.01036 -0.00528 -0.00467 36 37 38 39 40 36 12 H 1S 0.85600 37 13 H 1S -0.01438 0.84617 38 14 H 1S 0.01974 -0.00382 0.85163 39 15 S 1S -0.00048 0.00044 0.00501 1.88482 40 1PX 0.00009 -0.00059 -0.00439 -0.15377 0.80769 41 1PY 0.00087 -0.00012 0.01177 -0.16288 0.06091 42 1PZ -0.00080 -0.00059 0.00763 -0.14831 0.03847 43 1D 0 -0.00021 0.00003 -0.00297 0.09760 -0.07775 44 1D+1 0.00016 0.00015 -0.00067 -0.02463 0.05735 45 1D-1 -0.00030 0.00012 -0.00010 0.03132 -0.02160 46 1D+2 -0.00001 0.00027 -0.00204 0.00270 0.06556 47 1D-2 -0.00034 -0.00019 -0.00359 0.16012 -0.06040 48 16 O 1S -0.00045 0.00014 0.00189 0.05416 -0.10627 49 1PX -0.00020 -0.00123 -0.00828 0.13497 0.41122 50 1PY -0.00031 -0.00017 0.00505 -0.13989 0.28502 51 1PZ -0.00078 0.00085 0.00557 0.02996 -0.02092 52 17 O 1S 0.00015 0.00011 0.00069 0.06607 0.32693 53 1PX -0.00043 -0.00015 0.00053 -0.13945 -0.44782 54 1PY 0.00002 0.00018 -0.00310 0.13880 0.41770 55 1PZ -0.00002 0.00031 -0.00341 -0.00412 -0.35249 56 18 H 1S 0.00431 0.01106 -0.00614 0.00574 0.00592 57 19 H 1S 0.00917 -0.00021 0.00427 0.00110 -0.00371 41 42 43 44 45 41 1PY 0.82729 42 1PZ 0.03377 0.80764 43 1D 0 -0.08196 -0.02057 0.07450 44 1D+1 0.01336 0.05398 -0.00438 0.05059 45 1D-1 0.01328 0.01706 0.00904 -0.04047 0.04984 46 1D+2 -0.07086 0.00848 0.00528 0.01225 0.00240 47 1D-2 -0.05833 -0.07220 0.11497 -0.02714 0.03148 48 16 O 1S 0.32954 0.03751 -0.06744 0.00395 -0.00695 49 1PX 0.40930 0.00285 0.01120 -0.03884 0.01710 50 1PY -0.57410 -0.15127 0.20584 -0.00596 0.00380 51 1PZ -0.06656 0.59136 0.02005 -0.15239 0.24424 52 17 O 1S -0.11429 0.11238 -0.05618 0.04273 -0.02403 53 1PX 0.28268 -0.40459 0.13944 -0.15797 0.13289 54 1PY 0.40857 0.15254 0.03395 0.07500 0.01661 55 1PZ 0.08372 0.49553 0.18299 0.16740 -0.10476 56 18 H 1S 0.03048 -0.01742 0.00053 0.00455 -0.00600 57 19 H 1S -0.01665 0.00587 -0.00499 0.00073 -0.00366 46 47 48 49 50 46 1D+2 0.09752 47 1D-2 0.00769 0.20987 48 16 O 1S -0.05408 -0.09248 1.88286 49 1PX -0.27145 0.14593 -0.08419 1.61930 50 1PY 0.07788 0.35276 0.22278 0.13501 1.50504 51 1PZ -0.00069 0.06017 -0.00865 0.04956 0.01953 52 17 O 1S 0.04400 -0.09178 0.04425 -0.06825 -0.07603 53 1PX -0.01273 0.31874 -0.06958 0.05239 0.07191 54 1PY 0.28754 0.13965 -0.07273 -0.27364 0.09917 55 1PZ -0.07994 0.17950 -0.05375 0.07643 0.12138 56 18 H 1S -0.00375 -0.00325 -0.00418 -0.00003 0.01073 57 19 H 1S -0.00601 0.00003 0.00454 0.00603 -0.01243 51 52 53 54 55 51 1PZ 1.62433 52 17 O 1S -0.04473 1.87415 53 1PX 0.16033 0.22822 1.50647 54 1PY -0.04928 -0.10674 0.12841 1.61341 55 1PZ -0.23218 0.06912 -0.01144 0.02862 1.62981 56 18 H 1S 0.01623 0.00220 -0.00993 -0.00927 0.01030 57 19 H 1S -0.00064 0.00004 0.00234 0.00514 0.00005 56 57 56 18 H 1S 0.85079 57 19 H 1S 0.00022 0.82447 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10833 2 1PX 0.00000 0.99922 3 1PY 0.00000 0.00000 1.00325 4 1PZ 0.00000 0.00000 0.00000 0.95045 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11352 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01302 7 1PY 0.00000 1.07630 8 1PZ 0.00000 0.00000 1.05070 9 3 C 1S 0.00000 0.00000 0.00000 1.08910 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90739 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.93132 12 1PZ 0.00000 0.87937 13 4 C 1S 0.00000 0.00000 1.08717 14 1PX 0.00000 0.00000 0.00000 0.99306 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97517 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06969 17 5 C 1S 0.00000 1.11047 18 1PX 0.00000 0.00000 0.96303 19 1PY 0.00000 0.00000 0.00000 1.05590 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94774 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10569 22 1PX 0.00000 1.06543 23 1PY 0.00000 0.00000 0.98619 24 1PZ 0.00000 0.00000 0.00000 1.05844 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82375 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85845 27 9 H 1S 0.00000 0.84021 28 10 C 1S 0.00000 0.00000 1.12764 29 1PX 0.00000 0.00000 0.00000 1.08150 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17113 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.14774 32 11 C 1S 0.00000 1.13563 33 1PX 0.00000 0.00000 0.97763 34 1PY 0.00000 0.00000 0.00000 1.07058 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.93161 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85600 37 13 H 1S 0.00000 0.84617 38 14 H 1S 0.00000 0.00000 0.85163 39 15 S 1S 0.00000 0.00000 0.00000 1.88482 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80769 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82729 42 1PZ 0.00000 0.80764 43 1D 0 0.00000 0.00000 0.07450 44 1D+1 0.00000 0.00000 0.00000 0.05059 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04984 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09752 47 1D-2 0.00000 0.20987 48 16 O 1S 0.00000 0.00000 1.88286 49 1PX 0.00000 0.00000 0.00000 1.61930 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50504 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62433 52 17 O 1S 0.00000 1.87415 53 1PX 0.00000 0.00000 1.50647 54 1PY 0.00000 0.00000 0.00000 1.61341 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62981 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 0.85079 57 19 H 1S 0.00000 0.82447 Gross orbital populations: 1 1 1 C 1S 1.10833 2 1PX 0.99922 3 1PY 1.00325 4 1PZ 0.95045 5 2 C 1S 1.11352 6 1PX 1.01302 7 1PY 1.07630 8 1PZ 1.05070 9 3 C 1S 1.08910 10 1PX 0.90739 11 1PY 0.93132 12 1PZ 0.87937 13 4 C 1S 1.08717 14 1PX 0.99306 15 1PY 0.97517 16 1PZ 1.06969 17 5 C 1S 1.11047 18 1PX 0.96303 19 1PY 1.05590 20 1PZ 0.94774 21 6 C 1S 1.10569 22 1PX 1.06543 23 1PY 0.98619 24 1PZ 1.05844 25 7 H 1S 0.82375 26 8 H 1S 0.85845 27 9 H 1S 0.84021 28 10 C 1S 1.12764 29 1PX 1.08150 30 1PY 1.17113 31 1PZ 1.14774 32 11 C 1S 1.13563 33 1PX 0.97763 34 1PY 1.07058 35 1PZ 0.93161 36 12 H 1S 0.85600 37 13 H 1S 0.84617 38 14 H 1S 0.85163 39 15 S 1S 1.88482 40 1PX 0.80769 41 1PY 0.82729 42 1PZ 0.80764 43 1D 0 0.07450 44 1D+1 0.05059 45 1D-1 0.04984 46 1D+2 0.09752 47 1D-2 0.20987 48 16 O 1S 1.88286 49 1PX 1.61930 50 1PY 1.50504 51 1PZ 1.62433 52 17 O 1S 1.87415 53 1PX 1.50647 54 1PY 1.61341 55 1PZ 1.62981 56 18 H 1S 0.85079 57 19 H 1S 0.82447 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061252 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807171 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215753 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823753 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840213 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.528009 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.115449 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855995 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.846174 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.851631 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.809761 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.631525 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.623835 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824473 Mulliken charges: 1 1 C -0.061252 2 C -0.253539 3 C 0.192829 4 C -0.125091 5 C -0.077137 6 C -0.215753 7 H 0.176247 8 H 0.141554 9 H 0.159787 10 C -0.528009 11 C -0.115449 12 H 0.144005 13 H 0.153826 14 H 0.148369 15 S 1.190239 16 O -0.631525 17 O -0.623835 18 H 0.149207 19 H 0.175527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080302 2 C -0.093752 3 C 0.192829 4 C -0.125091 5 C 0.066867 6 C -0.061928 10 C -0.176234 11 C 0.182127 15 S 1.190239 16 O -0.631525 17 O -0.623835 APT charges: 1 1 C -0.061252 2 C -0.253539 3 C 0.192829 4 C -0.125091 5 C -0.077137 6 C -0.215753 7 H 0.176247 8 H 0.141554 9 H 0.159787 10 C -0.528009 11 C -0.115449 12 H 0.144005 13 H 0.153826 14 H 0.148369 15 S 1.190239 16 O -0.631525 17 O -0.623835 18 H 0.149207 19 H 0.175527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080302 2 C -0.093752 3 C 0.192829 4 C -0.125091 5 C 0.066867 6 C -0.061928 10 C -0.176234 11 C 0.182127 15 S 1.190239 16 O -0.631525 17 O -0.623835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6184 Y= 0.5525 Z= -0.4678 Tot= 2.7166 N-N= 3.368185486683D+02 E-N=-6.021516492023D+02 KE=-3.430510389363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.171979 -0.903170 2 O -1.101029 -1.058357 3 O -1.085209 -0.915671 4 O -1.018083 -1.016696 5 O -0.992171 -1.003862 6 O -0.905407 -0.909426 7 O -0.847052 -0.859043 8 O -0.774404 -0.776837 9 O -0.746040 -0.654665 10 O -0.716994 -0.683145 11 O -0.636089 -0.621158 12 O -0.612955 -0.579362 13 O -0.593755 -0.610271 14 O -0.560028 -0.446667 15 O -0.544514 -0.409374 16 O -0.541009 -0.425115 17 O -0.530999 -0.525347 18 O -0.520055 -0.434334 19 O -0.511695 -0.531137 20 O -0.496327 -0.473465 21 O -0.482418 -0.447493 22 O -0.456577 -0.441826 23 O -0.443428 -0.330178 24 O -0.434910 -0.424751 25 O -0.429043 -0.290890 26 O -0.401570 -0.390032 27 O -0.381931 -0.368158 28 O -0.344415 -0.281374 29 O -0.314022 -0.340748 30 V -0.037271 -0.291307 31 V -0.013257 -0.169217 32 V 0.022413 -0.139913 33 V 0.031606 -0.253586 34 V 0.040159 -0.210697 35 V 0.089601 -0.211923 36 V 0.102164 -0.058749 37 V 0.138756 -0.215431 38 V 0.140534 -0.211688 39 V 0.155564 -0.226646 40 V 0.165740 -0.197496 41 V 0.181347 -0.212497 42 V 0.187704 -0.208975 43 V 0.191412 -0.215974 44 V 0.204414 -0.216623 45 V 0.207424 -0.237471 46 V 0.211125 -0.242648 47 V 0.213251 -0.242524 48 V 0.213683 -0.251075 49 V 0.220818 -0.224590 50 V 0.221638 -0.212048 51 V 0.223174 -0.223575 52 V 0.234599 -0.254619 53 V 0.282804 -0.061468 54 V 0.292146 -0.119729 55 V 0.297593 -0.094623 56 V 0.303644 -0.102338 57 V 0.334489 -0.036636 Total kinetic energy from orbitals=-3.430510389363D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.745 -15.080 106.279 21.529 -1.718 37.342 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 0.000005695 -0.000019454 0.000005672 2 6 0.000002724 0.000014121 0.000000010 3 6 0.000038716 -0.000030734 0.000023314 4 6 -0.000000309 0.000032167 -0.000005354 5 6 0.000007752 -0.000019425 0.000004828 6 6 -0.000003160 0.000019958 -0.000005297 7 1 0.000005104 -0.000004333 0.000008708 8 1 0.000001323 0.000004308 -0.000005969 9 1 0.000001189 -0.000000556 0.000006295 10 6 -0.000968498 -0.000568701 0.001124528 11 6 -0.002578191 0.000998265 0.002437451 12 1 -0.000001024 0.000005246 0.000005997 13 1 -0.000001059 -0.000005087 0.000001669 14 1 0.000006390 0.000000517 0.000003321 15 16 0.000914291 0.000554156 -0.001168138 16 8 0.002557725 -0.000993467 -0.002451674 17 8 0.000000645 0.000002174 0.000004841 18 1 0.000005315 0.000002869 0.000003106 19 1 0.000005371 0.000007976 0.000006694 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578191 RMS 0.000751188 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 0.004277457 RMS 0.000930922 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 --- -0.02648 0.00441 0.00612 0.00842 0.01061 Eigenvalues --- 0.01414 0.01758 0.01884 0.02223 0.02269 Eigenvalues --- 0.02340 0.02630 0.02812 0.03047 0.03165 Eigenvalues --- 0.03386 0.05925 0.07338 0.08006 0.08737 Eigenvalues --- 0.09346 0.10349 0.10702 0.10941 0.11149 Eigenvalues --- 0.11201 0.13307 0.14757 0.14908 0.16334 Eigenvalues --- 0.18032 0.21315 0.25415 0.26232 0.26411 Eigenvalues --- 0.26591 0.27262 0.27447 0.27677 0.28033 Eigenvalues --- 0.31919 0.39890 0.40546 0.43778 0.44714 Eigenvalues --- 0.49322 0.61134 0.64544 0.68548 0.71100 Eigenvalues --- 0.85056 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.70096 0.32761 -0.30057 0.26132 -0.24571 R20 A27 D35 R18 A29 1 -0.16966 -0.13433 -0.12800 0.12525 -0.09322 RFO step: Lambda0=6.839988575D-04 Lambda=-1.89043707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02990861 RMS(Int)= 0.00064726 Iteration 2 RMS(Cart)= 0.00088931 RMS(Int)= 0.00013596 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55608 -0.00011 0.00000 0.00334 0.00333 2.55941 R2 2.74053 -0.00017 0.00000 -0.00458 -0.00459 2.73594 R3 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R4 2.76625 0.00005 0.00000 -0.00555 -0.00554 2.76071 R5 2.05850 0.00000 0.00000 -0.00015 -0.00015 2.05835 R6 2.76819 0.00068 0.00000 -0.01174 -0.01174 2.75645 R7 2.58104 -0.00026 0.00000 0.01230 0.01230 2.59334 R8 2.76157 0.00009 0.00000 -0.00555 -0.00555 2.75602 R9 2.57950 0.00070 0.00000 0.01171 0.01171 2.59121 R10 2.55606 -0.00008 0.00000 0.00323 0.00322 2.55928 R11 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05550 0.00000 0.00000 -0.00015 -0.00015 2.05535 R13 2.04870 0.00001 0.00000 0.00196 0.00196 2.05066 R14 2.04493 -0.00001 0.00000 0.00088 0.00088 2.04581 R15 2.04736 0.00000 0.00000 0.00088 0.00088 2.04825 R16 3.98886 0.00420 0.00000 -0.08473 -0.08470 3.90417 R17 2.04762 0.00003 0.00000 0.00066 0.00080 2.04842 R18 2.73288 -0.00014 0.00000 0.01629 0.01629 2.74917 R19 2.69246 0.00000 0.00000 0.00657 0.00657 2.69903 R20 4.16698 0.00069 0.00000 0.00164 0.00155 4.16853 A1 2.10917 -0.00004 0.00000 -0.00037 -0.00038 2.10879 A2 2.12234 0.00002 0.00000 -0.00140 -0.00139 2.12095 A3 2.05167 0.00001 0.00000 0.00177 0.00177 2.05345 A4 2.12387 0.00021 0.00000 -0.00153 -0.00153 2.12234 A5 2.11930 -0.00011 0.00000 -0.00089 -0.00089 2.11841 A6 2.03986 -0.00010 0.00000 0.00241 0.00241 2.04227 A7 2.04931 -0.00010 0.00000 0.00174 0.00174 2.05105 A8 2.10260 -0.00074 0.00000 0.00054 0.00052 2.10312 A9 2.12550 0.00089 0.00000 -0.00343 -0.00345 2.12205 A10 2.05957 -0.00035 0.00000 0.00313 0.00312 2.06269 A11 2.11371 0.00192 0.00000 -0.00420 -0.00423 2.10948 A12 2.10313 -0.00152 0.00000 -0.00034 -0.00037 2.10276 A13 2.12541 0.00029 0.00000 -0.00173 -0.00172 2.12369 A14 2.03962 -0.00015 0.00000 0.00267 0.00267 2.04229 A15 2.11812 -0.00014 0.00000 -0.00096 -0.00096 2.11715 A16 2.09871 0.00000 0.00000 -0.00133 -0.00133 2.09738 A17 2.05646 0.00000 0.00000 0.00221 0.00221 2.05866 A18 2.12801 0.00001 0.00000 -0.00088 -0.00088 2.12714 A19 2.15391 0.00000 0.00000 -0.00745 -0.00804 2.14586 A20 2.13260 0.00001 0.00000 -0.00664 -0.00723 2.12537 A21 1.95160 -0.00001 0.00000 -0.00375 -0.00439 1.94721 A22 2.13450 -0.00046 0.00000 -0.00396 -0.00408 2.13042 A23 1.67025 0.00428 0.00000 0.00282 0.00277 1.67302 A24 2.16746 -0.00018 0.00000 -0.00286 -0.00304 2.16441 A25 1.73957 -0.00271 0.00000 -0.01370 -0.01371 1.72585 A26 1.97486 0.00059 0.00000 0.00350 0.00335 1.97821 A27 2.26754 -0.00001 0.00000 -0.02355 -0.02355 2.24399 A28 2.13375 0.00260 0.00000 -0.00536 -0.00560 2.12815 A29 1.89720 0.00194 0.00000 -0.02785 -0.02753 1.86967 D1 0.01821 -0.00017 0.00000 0.00243 0.00244 0.02065 D2 3.14009 -0.00033 0.00000 0.00132 0.00133 3.14142 D3 -3.12353 0.00003 0.00000 0.00164 0.00164 -3.12189 D4 -0.00165 -0.00013 0.00000 0.00053 0.00053 -0.00112 D5 -0.00550 0.00014 0.00000 0.00092 0.00092 -0.00458 D6 3.13503 0.00017 0.00000 -0.00010 -0.00011 3.13492 D7 3.13624 -0.00006 0.00000 0.00168 0.00168 3.13792 D8 -0.00642 -0.00003 0.00000 0.00066 0.00066 -0.00576 D9 -0.00813 -0.00011 0.00000 -0.00281 -0.00282 -0.01095 D10 -3.03649 -0.00068 0.00000 0.00852 0.00853 -3.02796 D11 -3.13086 0.00005 0.00000 -0.00172 -0.00172 -3.13259 D12 0.12396 -0.00053 0.00000 0.00961 0.00962 0.13359 D13 -0.01353 0.00041 0.00000 -0.00001 -0.00001 -0.01354 D14 -3.03094 0.00008 0.00000 0.01286 0.01286 -3.01808 D15 3.01324 0.00088 0.00000 -0.01121 -0.01121 3.00204 D16 -0.00416 0.00055 0.00000 0.00166 0.00166 -0.00250 D17 -2.82435 0.00027 0.00000 0.05998 0.05989 -2.76446 D18 -0.02706 0.00026 0.00000 -0.00689 -0.00678 -0.03384 D19 0.43551 -0.00026 0.00000 0.07146 0.07135 0.50686 D20 -3.05038 -0.00027 0.00000 0.00459 0.00468 -3.04570 D21 0.02646 -0.00045 0.00000 0.00328 0.00329 0.02975 D22 -3.12490 -0.00030 0.00000 0.00163 0.00164 -3.12327 D23 3.04465 0.00013 0.00000 -0.00980 -0.00982 3.03483 D24 -0.10671 0.00028 0.00000 -0.01145 -0.01147 -0.11818 D25 2.92313 0.00131 0.00000 -0.02405 -0.02404 2.89909 D26 1.08644 0.00181 0.00000 -0.00824 -0.00819 1.07824 D27 -0.34793 0.00081 0.00000 -0.05738 -0.05740 -0.40533 D28 -0.09119 0.00089 0.00000 -0.01110 -0.01112 -0.10231 D29 -1.92789 0.00138 0.00000 0.00471 0.00473 -1.92315 D30 2.92093 0.00038 0.00000 -0.04442 -0.04447 2.87646 D31 -0.01729 0.00018 0.00000 -0.00375 -0.00375 -0.02105 D32 3.12541 0.00015 0.00000 -0.00269 -0.00269 3.12272 D33 3.13450 0.00001 0.00000 -0.00205 -0.00205 3.13245 D34 -0.00598 -0.00002 0.00000 -0.00099 -0.00099 -0.00697 D35 -0.95437 -0.00039 0.00000 -0.04924 -0.04930 -1.00367 D36 -3.12162 -0.00045 0.00000 -0.04265 -0.04261 3.11895 D37 -1.85670 0.00006 0.00000 0.04913 0.04945 -1.80726 D38 -1.35863 -0.00005 0.00000 0.03672 0.03640 -1.32223 Item Value Threshold Converged? Maximum Force 0.004277 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.155832 0.001800 NO RMS Displacement 0.030057 0.001200 NO Predicted change in Energy= 2.553125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.715253 -1.146788 -0.456502 2 6 0 -1.565048 -1.557140 0.129151 3 6 0 -0.589252 -0.603479 0.651252 4 6 0 -0.890872 0.816357 0.507189 5 6 0 -2.131750 1.192659 -0.160356 6 6 0 -3.008159 0.262822 -0.609214 7 1 0 1.232954 -0.458221 1.808524 8 1 0 -3.450889 -1.859732 -0.829381 9 1 0 -1.335674 -2.615203 0.248799 10 6 0 0.626092 -1.036242 1.119188 11 6 0 0.036620 1.769842 0.840125 12 1 0 -2.329765 2.259197 -0.273349 13 1 0 -3.942533 0.540000 -1.092005 14 1 0 -0.071054 2.806261 0.541715 15 16 0 1.988554 -0.167842 -0.573985 16 8 0 1.449701 1.183237 -0.548196 17 8 0 3.260706 -0.628071 -0.115993 18 1 0 0.853559 1.605110 1.533291 19 1 0 0.885612 -2.086946 1.145298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354382 0.000000 3 C 2.458085 1.460903 0.000000 4 C 2.847982 2.496180 1.458651 0.000000 5 C 2.429236 2.822474 2.502821 1.458423 0.000000 6 C 1.447797 2.437215 2.861881 2.456758 1.354312 7 H 4.603564 3.443360 2.163519 2.797974 4.233571 8 H 1.090178 2.136994 3.458238 3.937202 3.391874 9 H 2.134698 1.089231 2.183151 3.469902 3.911644 10 C 3.695890 2.460203 1.372337 2.471405 3.769737 11 C 4.214353 3.760270 2.461715 1.371211 2.456812 12 H 3.432620 3.912957 3.475513 2.182073 1.090634 13 H 2.180672 3.397301 3.948542 3.456361 2.138427 14 H 4.859508 4.630497 3.450631 2.152443 2.709813 15 S 4.806031 3.879772 2.887225 3.229346 4.358779 16 O 4.773286 4.130033 2.964516 2.593592 3.602402 17 O 6.008087 4.920484 3.925742 4.439632 5.691714 18 H 4.926320 4.221504 2.781647 2.172108 3.456967 19 H 4.051653 2.705362 2.149414 3.462982 4.643814 6 7 8 9 10 6 C 0.000000 7 H 4.934815 0.000000 8 H 2.179385 5.555282 0.000000 9 H 3.437503 3.699076 2.491454 0.000000 10 C 4.228796 1.085161 4.593128 2.664436 0.000000 11 C 3.693557 2.708002 5.303185 4.632653 2.880878 12 H 2.135073 4.940802 4.304843 5.002063 4.640708 13 H 1.087644 6.016243 2.463615 4.306829 5.314719 14 H 4.052198 3.736588 5.922388 5.574706 3.947697 15 S 5.015361 2.516266 5.702214 4.209161 2.340353 16 O 4.552296 2.880190 5.775336 4.777202 2.895615 17 O 6.351034 2.800784 6.860861 5.020804 2.938276 18 H 4.615726 2.115899 6.009627 4.924805 2.683274 19 H 4.874544 1.792557 4.770348 2.452932 1.082595 11 12 13 14 15 11 C 0.000000 12 H 2.660652 0.000000 13 H 4.591219 2.495367 0.000000 14 H 1.083885 2.462801 4.774236 0.000000 15 S 3.092632 4.962739 5.995596 3.785771 0.000000 16 O 2.065996 3.939238 5.457625 2.476855 1.454800 17 O 4.130240 6.294001 7.362313 4.829891 1.428265 18 H 1.083977 3.718243 5.570380 1.811324 2.978621 19 H 3.960900 5.589291 5.934421 5.022250 2.802743 16 17 18 19 16 O 0.000000 17 O 2.597571 0.000000 18 H 2.205890 3.674451 0.000000 19 H 3.725616 3.059451 3.712525 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 -2.722510 -1.134541 -0.450190 2 6 0 -1.568243 -1.554550 0.120434 3 6 0 -0.584282 -0.609403 0.642693 4 6 0 -0.882359 0.812798 0.515585 5 6 0 -2.128184 1.199876 -0.136402 6 6 0 -3.011991 0.277492 -0.586131 7 1 0 1.249264 -0.481770 1.784022 8 1 0 -3.464085 -1.841272 -0.823131 9 1 0 -1.341393 -2.614513 0.227403 10 6 0 0.633931 -1.050868 1.094771 11 6 0 0.051513 1.759811 0.849152 12 1 0 -2.323585 2.268143 -0.236930 13 1 0 -3.949924 0.562587 -1.057270 14 1 0 -0.055405 2.799503 0.562070 15 16 0 1.983319 -0.170232 -0.602545 16 8 0 1.449389 1.182320 -0.558252 17 8 0 3.258150 -0.639253 -0.161221 18 1 0 0.874392 1.585456 1.532875 19 1 0 0.890068 -2.102643 1.107998 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206152 0.6912588 0.5922047 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4610008500 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003204 -0.002008 0.000580 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.373998111212E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213372 0.000247449 -0.000102500 2 6 0.000268842 0.000088284 0.000240812 3 6 -0.000973062 0.000480702 -0.000468853 4 6 -0.000690898 -0.000865799 -0.000277609 5 6 0.000265010 0.000061494 0.000214828 6 6 -0.000078458 -0.000328394 -0.000031344 7 1 -0.000073430 -0.000012263 0.000197462 8 1 0.000005131 0.000002184 -0.000007353 9 1 0.000003658 -0.000001085 -0.000008207 10 6 0.001194961 -0.000022757 -0.000191811 11 6 0.001154931 0.000306480 -0.000474661 12 1 0.000000671 -0.000001399 -0.000003217 13 1 0.000001432 -0.000000040 -0.000006163 14 1 -0.000041219 0.000055912 0.000023045 15 16 -0.000143192 -0.000859110 0.000019232 16 8 -0.000678170 0.000995996 0.000565926 17 8 0.000083902 -0.000060046 0.000108735 18 1 -0.000062056 -0.000009856 0.000127157 19 1 -0.000024679 -0.000077753 0.000074520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194961 RMS 0.000396179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091998 RMS 0.000300949 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 --- -0.03690 0.00525 0.00665 0.00842 0.01062 Eigenvalues --- 0.01428 0.01759 0.01892 0.02224 0.02270 Eigenvalues --- 0.02347 0.02655 0.02812 0.03046 0.03173 Eigenvalues --- 0.03390 0.05924 0.07338 0.08014 0.08735 Eigenvalues --- 0.09347 0.10348 0.10702 0.10941 0.11149 Eigenvalues --- 0.11201 0.13311 0.14757 0.14908 0.16332 Eigenvalues --- 0.18025 0.21316 0.25412 0.26232 0.26411 Eigenvalues --- 0.26591 0.27260 0.27446 0.27675 0.28033 Eigenvalues --- 0.31821 0.39889 0.40543 0.43748 0.44714 Eigenvalues --- 0.49322 0.61113 0.64544 0.68543 0.71095 Eigenvalues --- 0.85053 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69268 0.32714 -0.29671 0.26485 -0.24570 R20 A27 R18 D35 R7 1 -0.15673 -0.14267 0.13925 -0.12013 0.10568 RFO step: Lambda0=5.404589730D-05 Lambda=-2.52982934D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802449 RMS(Int)= 0.00005363 Iteration 2 RMS(Cart)= 0.00008100 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55941 0.00022 0.00000 -0.00032 -0.00032 2.55909 R2 2.73594 -0.00017 0.00000 0.00050 0.00050 2.73644 R3 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R4 2.76071 -0.00022 0.00000 0.00053 0.00053 2.76124 R5 2.05835 0.00000 0.00000 0.00005 0.00005 2.05840 R6 2.75645 -0.00050 0.00000 0.00170 0.00170 2.75815 R7 2.59334 0.00103 0.00000 -0.00127 -0.00127 2.59207 R8 2.75602 -0.00024 0.00000 0.00066 0.00066 2.75668 R9 2.59121 0.00060 0.00000 -0.00156 -0.00156 2.58965 R10 2.55928 0.00020 0.00000 -0.00034 -0.00034 2.55894 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05535 0.00000 0.00000 0.00005 0.00005 2.05540 R13 2.05066 0.00008 0.00000 -0.00023 -0.00023 2.05043 R14 2.04581 0.00007 0.00000 -0.00004 -0.00004 2.04577 R15 2.04825 0.00005 0.00000 -0.00022 -0.00022 2.04802 R16 3.90417 -0.00094 0.00000 0.02548 0.02548 3.92965 R17 2.04842 -0.00004 0.00000 -0.00016 -0.00015 2.04827 R18 2.74917 0.00083 0.00000 -0.00204 -0.00204 2.74713 R19 2.69903 0.00013 0.00000 -0.00091 -0.00091 2.69812 R20 4.16853 -0.00001 0.00000 0.00322 0.00321 4.17174 A1 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A2 2.12095 0.00002 0.00000 0.00018 0.00018 2.12113 A3 2.05345 0.00001 0.00000 -0.00017 -0.00017 2.05327 A4 2.12234 -0.00006 0.00000 0.00019 0.00019 2.12253 A5 2.11841 0.00003 0.00000 0.00007 0.00007 2.11847 A6 2.04227 0.00003 0.00000 -0.00025 -0.00025 2.04201 A7 2.05105 0.00005 0.00000 -0.00013 -0.00013 2.05092 A8 2.10312 0.00023 0.00000 -0.00012 -0.00013 2.10299 A9 2.12205 -0.00029 0.00000 0.00060 0.00060 2.12265 A10 2.06269 0.00019 0.00000 -0.00052 -0.00052 2.06217 A11 2.10948 -0.00075 0.00000 0.00075 0.00075 2.11023 A12 2.10276 0.00055 0.00000 0.00029 0.00028 2.10304 A13 2.12369 -0.00011 0.00000 0.00023 0.00023 2.12391 A14 2.04229 0.00006 0.00000 -0.00034 -0.00034 2.04195 A15 2.11715 0.00005 0.00000 0.00011 0.00011 2.11726 A16 2.09738 -0.00004 0.00000 0.00024 0.00024 2.09763 A17 2.05866 0.00002 0.00000 -0.00029 -0.00029 2.05838 A18 2.12714 0.00002 0.00000 0.00005 0.00005 2.12718 A19 2.14586 -0.00008 0.00000 0.00095 0.00094 2.14680 A20 2.12537 -0.00001 0.00000 0.00124 0.00123 2.12660 A21 1.94721 0.00001 0.00000 0.00094 0.00093 1.94814 A22 2.13042 0.00026 0.00000 0.00097 0.00097 2.13139 A23 1.67302 -0.00109 0.00000 0.00035 0.00034 1.67336 A24 2.16441 -0.00010 0.00000 -0.00008 -0.00008 2.16433 A25 1.72585 0.00066 0.00000 0.00354 0.00354 1.72940 A26 1.97821 -0.00015 0.00000 -0.00002 -0.00002 1.97819 A27 2.24399 0.00002 0.00000 0.00346 0.00346 2.24745 A28 2.12815 -0.00072 0.00000 0.00012 0.00010 2.12825 A29 1.86967 -0.00047 0.00000 0.00795 0.00798 1.87764 D1 0.02065 0.00003 0.00000 -0.00060 -0.00060 0.02005 D2 3.14142 0.00006 0.00000 -0.00016 -0.00015 3.14126 D3 -3.12189 -0.00001 0.00000 -0.00049 -0.00049 -3.12238 D4 -0.00112 0.00002 0.00000 -0.00004 -0.00004 -0.00117 D5 -0.00458 -0.00002 0.00000 -0.00027 -0.00027 -0.00485 D6 3.13492 -0.00004 0.00000 -0.00007 -0.00007 3.13485 D7 3.13792 0.00002 0.00000 -0.00038 -0.00038 3.13754 D8 -0.00576 0.00000 0.00000 -0.00018 -0.00018 -0.00594 D9 -0.01095 0.00002 0.00000 0.00099 0.00099 -0.00996 D10 -3.02796 0.00011 0.00000 -0.00219 -0.00219 -3.03015 D11 -3.13259 -0.00001 0.00000 0.00056 0.00056 -3.13203 D12 0.13359 0.00007 0.00000 -0.00262 -0.00262 0.13097 D13 -0.01354 -0.00008 0.00000 -0.00053 -0.00053 -0.01408 D14 -3.01808 -0.00004 0.00000 -0.00484 -0.00484 -3.02292 D15 3.00204 -0.00013 0.00000 0.00263 0.00263 3.00466 D16 -0.00250 -0.00008 0.00000 -0.00167 -0.00167 -0.00418 D17 -2.76446 0.00014 0.00000 -0.00913 -0.00913 -2.77359 D18 -0.03384 -0.00010 0.00000 0.00062 0.00063 -0.03321 D19 0.50686 0.00020 0.00000 -0.01239 -0.01239 0.49447 D20 -3.04570 -0.00004 0.00000 -0.00263 -0.00263 -3.04833 D21 0.02975 0.00009 0.00000 -0.00030 -0.00030 0.02945 D22 -3.12327 0.00007 0.00000 -0.00004 -0.00004 -3.12330 D23 3.03483 -0.00006 0.00000 0.00403 0.00402 3.03886 D24 -0.11818 -0.00008 0.00000 0.00428 0.00428 -0.11389 D25 2.89909 -0.00025 0.00000 0.00532 0.00533 2.90441 D26 1.07824 -0.00038 0.00000 0.00054 0.00055 1.07879 D27 -0.40533 -0.00017 0.00000 0.01235 0.01235 -0.39298 D28 -0.10231 -0.00017 0.00000 0.00099 0.00099 -0.10132 D29 -1.92315 -0.00031 0.00000 -0.00379 -0.00379 -1.92694 D30 2.87646 -0.00010 0.00000 0.00801 0.00801 2.88447 D31 -0.02105 -0.00003 0.00000 0.00071 0.00071 -0.02034 D32 3.12272 -0.00002 0.00000 0.00050 0.00050 3.12322 D33 3.13245 -0.00001 0.00000 0.00044 0.00044 3.13289 D34 -0.00697 0.00000 0.00000 0.00023 0.00023 -0.00674 D35 -1.00367 0.00044 0.00000 0.01854 0.01854 -0.98514 D36 3.11895 0.00030 0.00000 0.01663 0.01663 3.13558 D37 -1.80726 0.00005 0.00000 -0.01457 -0.01453 -1.82179 D38 -1.32223 0.00011 0.00000 -0.01020 -0.01023 -1.33246 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.038477 0.001800 NO RMS Displacement 0.008019 0.001200 NO Predicted change in Energy= 1.440303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713058 -1.147756 -0.457811 2 6 0 -1.563612 -1.556853 0.129814 3 6 0 -0.588759 -0.602178 0.652607 4 6 0 -0.891674 0.818236 0.507856 5 6 0 -2.132479 1.192669 -0.161636 6 6 0 -3.006930 0.261802 -0.611635 7 1 0 1.234046 -0.452163 1.808004 8 1 0 -3.447642 -1.861310 -0.831536 9 1 0 -1.333556 -2.614683 0.250457 10 6 0 0.624426 -1.034275 1.124763 11 6 0 0.031476 1.772867 0.846128 12 1 0 -2.331507 2.258974 -0.275105 13 1 0 -3.940810 0.537706 -1.096172 14 1 0 -0.078219 2.810250 0.552269 15 16 0 1.987922 -0.167694 -0.583052 16 8 0 1.462605 1.187235 -0.544248 17 8 0 3.255262 -0.648432 -0.134387 18 1 0 0.851314 1.606107 1.535253 19 1 0 0.884742 -2.084682 1.153982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354212 0.000000 3 C 2.458319 1.461183 0.000000 4 C 2.848698 2.497092 1.459550 0.000000 5 C 2.429481 2.822840 2.503505 1.458772 0.000000 6 C 1.448059 2.437298 2.862223 2.457069 1.354134 7 H 4.604064 3.444351 2.163346 2.796959 4.233018 8 H 1.090157 2.136927 3.458512 3.937882 3.391933 9 H 2.134607 1.089258 2.183260 3.470799 3.912036 10 C 3.695433 2.459782 1.371663 2.472030 3.770229 11 C 4.214589 3.760911 2.462312 1.370384 2.456607 12 H 3.432895 3.913331 3.476206 2.182172 1.090639 13 H 2.180748 3.397247 3.948900 3.456709 2.138317 14 H 4.860910 4.632111 3.451866 2.152161 2.710389 15 S 4.803688 3.879606 2.890486 3.233297 4.359573 16 O 4.784958 4.140335 2.973643 2.604940 3.615391 17 O 5.997898 4.910864 3.924028 4.445298 5.693694 18 H 4.925527 4.220361 2.780179 2.171242 3.457366 19 H 4.052145 2.705913 2.149511 3.464111 4.644943 6 7 8 9 10 6 C 0.000000 7 H 4.934600 0.000000 8 H 2.179493 5.556174 0.000000 9 H 3.437666 3.700679 2.491513 0.000000 10 C 4.228670 1.085039 4.592694 2.663793 0.000000 11 C 3.693278 2.705945 5.303401 4.633436 2.882582 12 H 2.134981 4.939917 4.304894 5.002465 4.641408 13 H 1.087672 6.016080 2.463438 4.306825 5.314609 14 H 4.052975 3.733932 5.923799 5.576455 3.949916 15 S 5.013365 2.523173 5.698722 4.208884 2.350897 16 O 4.564835 2.876275 5.786768 4.785880 2.902284 17 O 6.345971 2.810111 6.847336 5.007144 2.942046 18 H 4.615445 2.111244 6.008801 4.923355 2.681716 19 H 4.875295 1.793007 4.770926 2.453183 1.082576 11 12 13 14 15 11 C 0.000000 12 H 2.660292 0.000000 13 H 4.590992 2.495350 0.000000 14 H 1.083766 2.462876 4.775083 0.000000 15 S 3.104193 4.963972 5.992558 3.798163 0.000000 16 O 2.079482 3.951753 5.470229 2.492121 1.453718 17 O 4.149325 6.299588 7.356318 4.852430 1.427782 18 H 1.083899 3.719406 5.570488 1.811146 2.987552 19 H 3.962766 5.590518 5.935155 5.024909 2.812318 16 17 18 19 16 O 0.000000 17 O 2.598322 0.000000 18 H 2.207591 3.694538 0.000000 19 H 3.731401 3.056480 3.710580 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 -2.717817 -1.140547 -0.451313 2 6 0 -1.564895 -1.555435 0.125340 3 6 0 -0.584529 -0.605856 0.647105 4 6 0 -0.885880 0.815991 0.513594 5 6 0 -2.130816 1.196901 -0.144478 6 6 0 -3.010211 0.270486 -0.594031 7 1 0 1.246872 -0.466466 1.790172 8 1 0 -3.456397 -1.850390 -0.824227 9 1 0 -1.335910 -2.614422 0.237578 10 6 0 0.631251 -1.043122 1.107686 11 6 0 0.041445 1.766795 0.851222 12 1 0 -2.328706 2.264262 -0.249716 13 1 0 -3.947070 0.551141 -1.070012 14 1 0 -0.068474 2.806224 0.564771 15 16 0 1.983922 -0.168111 -0.604435 16 8 0 1.461385 1.187480 -0.553202 17 8 0 3.253596 -0.653964 -0.168047 18 1 0 0.865949 1.594181 1.533304 19 1 0 0.889845 -2.094156 1.128332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094211 0.6908837 0.5919639 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2946078338 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001404 0.000463 -0.000296 Ang= 0.17 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) = -0.372804743000E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023515 -0.000028974 0.000011612 2 6 -0.000030041 -0.000010305 -0.000028542 3 6 0.000078575 -0.000058574 0.000045584 4 6 0.000109829 0.000117213 0.000020017 5 6 -0.000036526 -0.000005342 -0.000029964 6 6 0.000008879 0.000040893 0.000004061 7 1 0.000026661 0.000007240 -0.000038304 8 1 -0.000001528 -0.000000570 0.000000258 9 1 0.000000478 -0.000000322 0.000000330 10 6 -0.000161895 -0.000015047 0.000041638 11 6 -0.000200256 -0.000020875 0.000117505 12 1 0.000000602 0.000001131 -0.000000255 13 1 -0.000000406 -0.000000277 -0.000000046 14 1 0.000005756 -0.000010293 -0.000005997 15 16 0.000027140 0.000106133 0.000040865 16 8 0.000091537 -0.000126502 -0.000111878 17 8 0.000025706 0.000006597 -0.000037782 18 1 0.000026590 -0.000003072 -0.000029777 19 1 0.000005384 0.000000946 0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200256 RMS 0.000056897 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 0.000221236 RMS 0.000056606 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 --- -0.04344 0.00554 0.00746 0.00845 0.01062 Eigenvalues --- 0.01428 0.01757 0.01890 0.02225 0.02270 Eigenvalues --- 0.02350 0.02651 0.02811 0.03049 0.03220 Eigenvalues --- 0.03387 0.05961 0.07339 0.08029 0.08736 Eigenvalues --- 0.09348 0.10350 0.10702 0.10941 0.11149 Eigenvalues --- 0.11201 0.13336 0.14757 0.14908 0.16335 Eigenvalues --- 0.18042 0.21317 0.25415 0.26232 0.26412 Eigenvalues --- 0.26591 0.27261 0.27447 0.27680 0.28033 Eigenvalues --- 0.31944 0.39889 0.40545 0.43769 0.44714 Eigenvalues --- 0.49323 0.61120 0.64544 0.68544 0.71096 Eigenvalues --- 0.85038 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69273 0.32295 -0.29499 0.26144 -0.24161 R20 R18 A27 D35 R7 1 -0.14847 0.14345 -0.14335 -0.12231 0.10917 RFO step: Lambda0=1.336808282D-06 Lambda=-8.31730258D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125669 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55909 -0.00003 0.00000 0.00008 0.00008 2.55917 R2 2.73644 0.00001 0.00000 -0.00011 -0.00011 2.73633 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76124 0.00003 0.00000 -0.00014 -0.00014 2.76110 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75815 0.00008 0.00000 -0.00031 -0.00031 2.75784 R7 2.59207 -0.00011 0.00000 0.00033 0.00033 2.59240 R8 2.75668 0.00004 0.00000 -0.00011 -0.00011 2.75657 R9 2.58965 -0.00006 0.00000 0.00028 0.00028 2.58993 R10 2.55894 -0.00003 0.00000 0.00007 0.00007 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05043 -0.00001 0.00000 0.00006 0.00006 2.05048 R14 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 R15 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R16 3.92965 0.00018 0.00000 -0.00366 -0.00366 3.92599 R17 2.04827 0.00003 0.00000 0.00003 0.00003 2.04831 R18 2.74713 -0.00009 0.00000 0.00040 0.00040 2.74753 R19 2.69812 0.00001 0.00000 0.00016 0.00016 2.69827 R20 4.17174 -0.00002 0.00000 -0.00063 -0.00063 4.17111 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12113 0.00000 0.00000 -0.00003 -0.00003 2.12109 A3 2.05327 0.00000 0.00000 0.00004 0.00004 2.05331 A4 2.12253 0.00001 0.00000 -0.00004 -0.00004 2.12249 A5 2.11847 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A6 2.04201 -0.00001 0.00000 0.00006 0.00006 2.04207 A7 2.05092 0.00000 0.00000 0.00005 0.00005 2.05097 A8 2.10299 -0.00005 0.00000 0.00003 0.00003 2.10302 A9 2.12265 0.00005 0.00000 -0.00013 -0.00013 2.12253 A10 2.06217 -0.00004 0.00000 0.00008 0.00008 2.06225 A11 2.11023 0.00018 0.00000 -0.00007 -0.00007 2.11016 A12 2.10304 -0.00013 0.00000 -0.00006 -0.00006 2.10299 A13 2.12391 0.00003 0.00000 -0.00005 -0.00005 2.12387 A14 2.04195 -0.00001 0.00000 0.00006 0.00006 2.04202 A15 2.11726 -0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A17 2.05838 0.00000 0.00000 0.00005 0.00005 2.05843 A18 2.12718 0.00000 0.00000 -0.00002 -0.00002 2.12717 A19 2.14680 0.00002 0.00000 -0.00016 -0.00016 2.14665 A20 2.12660 0.00000 0.00000 -0.00022 -0.00022 2.12637 A21 1.94814 -0.00001 0.00000 -0.00016 -0.00016 1.94798 A22 2.13139 -0.00008 0.00000 -0.00017 -0.00017 2.13121 A23 1.67336 0.00022 0.00000 -0.00031 -0.00031 1.67305 A24 2.16433 0.00004 0.00000 0.00004 0.00004 2.16437 A25 1.72940 -0.00012 0.00000 -0.00036 -0.00036 1.72904 A26 1.97819 0.00004 0.00000 0.00004 0.00004 1.97823 A27 2.24745 0.00000 0.00000 -0.00047 -0.00047 2.24698 A28 2.12825 0.00016 0.00000 -0.00002 -0.00002 2.12823 A29 1.87764 0.00009 0.00000 -0.00142 -0.00142 1.87622 D1 0.02005 -0.00001 0.00000 0.00008 0.00008 0.02013 D2 3.14126 -0.00001 0.00000 0.00008 0.00008 3.14134 D3 -3.12238 0.00000 0.00000 0.00004 0.00004 -3.12234 D4 -0.00117 0.00000 0.00000 0.00004 0.00004 -0.00113 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13485 0.00001 0.00000 -0.00006 -0.00006 3.13480 D7 3.13754 0.00000 0.00000 0.00004 0.00004 3.13759 D8 -0.00594 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.00996 0.00000 0.00000 -0.00007 -0.00007 -0.01003 D10 -3.03015 -0.00002 0.00000 0.00033 0.00033 -3.02983 D11 -3.13203 0.00000 0.00000 -0.00007 -0.00007 -3.13210 D12 0.13097 -0.00001 0.00000 0.00033 0.00033 0.13130 D13 -0.01408 0.00001 0.00000 -0.00002 -0.00002 -0.01410 D14 -3.02292 0.00000 0.00000 0.00039 0.00039 -3.02253 D15 3.00466 0.00002 0.00000 -0.00041 -0.00041 3.00425 D16 -0.00418 0.00001 0.00000 -0.00001 -0.00001 -0.00418 D17 -2.77359 -0.00003 0.00000 0.00136 0.00136 -2.77223 D18 -0.03321 0.00001 0.00000 -0.00037 -0.00037 -0.03358 D19 0.49447 -0.00005 0.00000 0.00177 0.00177 0.49624 D20 -3.04833 0.00000 0.00000 0.00003 0.00003 -3.04830 D21 0.02945 -0.00002 0.00000 0.00010 0.00010 0.02956 D22 -3.12330 -0.00001 0.00000 0.00011 0.00011 -3.12320 D23 3.03886 0.00002 0.00000 -0.00030 -0.00030 3.03856 D24 -0.11389 0.00002 0.00000 -0.00030 -0.00030 -0.11419 D25 2.90441 0.00005 0.00000 -0.00059 -0.00059 2.90383 D26 1.07879 0.00007 0.00000 0.00010 0.00010 1.07889 D27 -0.39298 0.00003 0.00000 -0.00131 -0.00131 -0.39429 D28 -0.10132 0.00003 0.00000 -0.00018 -0.00018 -0.10150 D29 -1.92694 0.00005 0.00000 0.00051 0.00051 -1.92644 D30 2.88447 0.00002 0.00000 -0.00090 -0.00090 2.88356 D31 -0.02034 0.00001 0.00000 -0.00010 -0.00010 -0.02044 D32 3.12322 0.00000 0.00000 -0.00004 -0.00004 3.12318 D33 3.13289 0.00001 0.00000 -0.00010 -0.00010 3.13279 D34 -0.00674 0.00000 0.00000 -0.00004 -0.00004 -0.00677 D35 -0.98514 -0.00014 0.00000 -0.00336 -0.00336 -0.98850 D36 3.13558 -0.00009 0.00000 -0.00302 -0.00302 3.13256 D37 -1.82179 -0.00004 0.00000 0.00111 0.00111 -1.82068 D38 -1.33246 -0.00005 0.00000 0.00033 0.00033 -1.33213 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006786 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy= 2.525596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713522 -1.147586 -0.457563 2 6 0 -1.563962 -1.556905 0.129783 3 6 0 -0.588917 -0.602406 0.652336 4 6 0 -0.891557 0.817908 0.507660 5 6 0 -2.132334 1.192668 -0.161571 6 6 0 -3.007145 0.261971 -0.611338 7 1 0 1.233896 -0.453061 1.807986 8 1 0 -3.448309 -1.861037 -0.831097 9 1 0 -1.334061 -2.614777 0.250315 10 6 0 0.624649 -1.034634 1.123905 11 6 0 0.032164 1.772393 0.845389 12 1 0 -2.331121 2.259013 -0.275086 13 1 0 -3.941061 0.538100 -1.095672 14 1 0 -0.077288 2.809662 0.550987 15 16 0 1.988244 -0.167810 -0.581262 16 8 0 1.460528 1.186479 -0.544815 17 8 0 3.256989 -0.644841 -0.132345 18 1 0 0.851691 1.605818 1.534957 19 1 0 0.884664 -2.085135 1.152983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459388 0.000000 5 C 2.429440 2.822779 2.503372 1.458713 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 4.604041 3.444248 2.163441 2.797099 4.233094 8 H 1.090162 2.136949 3.458446 3.937766 3.391928 9 H 2.134632 1.089255 2.183231 3.470643 3.911972 10 C 3.695563 2.459891 1.371839 2.471953 3.770183 11 C 4.214588 3.760842 2.462251 1.370534 2.456644 12 H 3.432848 3.913270 3.476076 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.860732 4.631902 3.451701 2.152207 2.710280 15 S 4.804359 3.879863 2.890051 3.232746 4.359610 16 O 4.783112 4.138692 2.972121 2.603046 3.613249 17 O 6.000460 4.913465 3.925369 4.445186 5.694040 18 H 4.925659 4.220511 2.780400 2.171418 3.457355 19 H 4.052136 2.705871 2.149552 3.463966 4.644817 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556096 0.000000 9 H 3.437636 3.700508 2.491510 0.000000 10 C 4.228733 1.085070 4.592817 2.663936 0.000000 11 C 3.693349 2.706177 5.303406 4.633351 2.882362 12 H 2.135006 4.940029 4.304889 5.002400 4.641321 13 H 1.087670 6.016130 2.463466 4.306828 5.314671 14 H 4.052874 3.734249 5.923628 5.576236 3.949628 15 S 5.013934 2.521689 5.699609 4.209142 2.349120 16 O 4.562811 2.876652 5.784980 4.784506 2.901148 17 O 6.347529 2.809728 6.850432 5.010470 2.942671 18 H 4.615531 2.111779 6.008935 4.923539 2.681884 19 H 4.875235 1.792947 4.770896 2.453175 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660335 0.000000 13 H 4.591047 2.495357 0.000000 14 H 1.083780 2.462798 4.774957 0.000000 15 S 3.102574 4.963882 5.993295 3.796544 0.000000 16 O 2.077543 3.949644 5.468181 2.490057 1.453929 17 O 4.147105 6.299184 7.357940 4.849530 1.427865 18 H 1.083917 3.719303 5.570521 1.811199 2.985949 19 H 3.962561 5.590374 5.935102 5.024618 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.207256 3.691994 0.000000 19 H 3.730629 3.058503 3.710812 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 -2.718743 -1.139582 -0.451143 2 6 0 -1.565636 -1.555288 0.124650 3 6 0 -0.584673 -0.606410 0.646362 4 6 0 -0.885423 0.815483 0.513761 5 6 0 -2.130436 1.197383 -0.143460 6 6 0 -3.010568 0.271600 -0.592985 7 1 0 1.247132 -0.468762 1.789175 8 1 0 -3.457824 -1.848938 -0.824004 9 1 0 -1.337045 -2.614434 0.236154 10 6 0 0.631516 -1.044357 1.105740 11 6 0 0.042821 1.765728 0.851047 12 1 0 -2.327842 2.264890 -0.248124 13 1 0 -3.947538 0.552969 -1.068320 14 1 0 -0.066682 2.805224 0.564628 15 16 0 1.983995 -0.168576 -0.603697 16 8 0 1.459406 1.186503 -0.553934 17 8 0 3.255095 -0.651282 -0.167695 18 1 0 0.867186 1.592727 1.533226 19 1 0 0.889543 -2.095563 1.125618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113194 0.6908271 0.5919210 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3134658933 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_berny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000212 -0.000059 0.000041 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777875901E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000387 0.000000118 -0.000000223 2 6 0.000000595 -0.000000017 -0.000000080 3 6 -0.000003345 0.000000456 -0.000001867 4 6 0.000000542 0.000000364 0.000000680 5 6 0.000000032 0.000000634 -0.000000042 6 6 0.000000124 -0.000000232 -0.000000186 7 1 -0.000000577 0.000000347 0.000001802 8 1 0.000000013 0.000000032 0.000000025 9 1 -0.000000026 -0.000000019 -0.000000024 10 6 0.000007715 -0.000000472 0.000002298 11 6 -0.000000178 -0.000000473 0.000000284 12 1 -0.000000053 -0.000000005 0.000000134 13 1 -0.000000032 -0.000000008 -0.000000010 14 1 0.000000709 -0.000000554 -0.000000370 15 16 0.000001791 0.000001271 -0.000009564 16 8 -0.000001203 -0.000000500 0.000003034 17 8 -0.000005636 -0.000001214 0.000005040 18 1 -0.000000361 0.000000490 -0.000000654 19 1 0.000000276 -0.000000217 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009564 RMS 0.000002110 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 0.000011909 RMS 0.000003278 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 --- -0.04333 0.00556 0.00738 0.00846 0.01061 Eigenvalues --- 0.01420 0.01748 0.01910 0.02243 0.02271 Eigenvalues --- 0.02356 0.02640 0.02812 0.03051 0.03247 Eigenvalues --- 0.03392 0.06004 0.07349 0.08034 0.08737 Eigenvalues --- 0.09348 0.10351 0.10702 0.10941 0.11150 Eigenvalues --- 0.11201 0.13372 0.14757 0.14908 0.16339 Eigenvalues --- 0.18085 0.21318 0.25414 0.26232 0.26414 Eigenvalues --- 0.26592 0.27262 0.27448 0.27687 0.28033 Eigenvalues --- 0.32090 0.39890 0.40547 0.43801 0.44713 Eigenvalues --- 0.49323 0.61151 0.64544 0.68549 0.71101 Eigenvalues --- 0.85056 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69774 0.31702 -0.29141 0.25473 -0.23538 R20 R18 A27 D35 R7 1 -0.15081 0.14174 -0.13965 -0.12965 0.10874 RFO step: Lambda0=1.665815610D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008208 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92599 0.00000 0.00000 0.00007 0.00007 3.92605 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74752 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R20 4.17111 0.00000 0.00000 0.00002 0.00002 4.17113 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12639 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A22 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A23 1.67305 -0.00001 0.00000 -0.00001 -0.00001 1.67304 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A29 1.87622 0.00000 0.00000 0.00003 0.00003 1.87625 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D9 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01005 D10 -3.02983 0.00000 0.00000 -0.00001 -0.00001 -3.02983 D11 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13130 0.00000 0.00000 -0.00001 -0.00001 0.13129 D13 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01406 D14 -3.02253 0.00000 0.00000 0.00005 0.00005 -3.02248 D15 3.00425 0.00000 0.00000 0.00003 0.00003 3.00428 D16 -0.00418 0.00000 0.00000 0.00004 0.00004 -0.00414 D17 -2.77223 0.00000 0.00000 -0.00005 -0.00005 -2.77228 D18 -0.03358 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D19 0.49624 0.00000 0.00000 -0.00004 -0.00004 0.49619 D20 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D21 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02952 D22 -3.12320 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D23 3.03856 0.00000 0.00000 -0.00005 -0.00005 3.03851 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11424 D25 2.90383 0.00000 0.00000 -0.00001 -0.00001 2.90381 D26 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D27 -0.39429 0.00000 0.00000 0.00003 0.00003 -0.39426 D28 -0.10150 0.00000 0.00000 0.00000 0.00000 -0.10150 D29 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92642 D30 2.88356 0.00000 0.00000 0.00005 0.00005 2.88361 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98850 0.00001 0.00000 0.00006 0.00006 -0.98844 D36 3.13256 0.00001 0.00000 0.00005 0.00005 3.13261 D37 -1.82068 0.00001 0.00000 0.00034 0.00034 -1.82034 D38 -1.33213 0.00001 0.00000 0.00035 0.00035 -1.33178 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000423 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.204200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4942 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6119 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9032 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9937 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8322 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6108 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8588 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0665 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7425 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9388 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8967 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6107 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5962 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4559 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1782 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2397 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8371 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -1.9239 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 28.4323 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -174.6545 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6934 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9459 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0966 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5428 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.377 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8161 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -22.5913 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -5.8158 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3767 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 165.2159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6367 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 179.4826 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -104.3173 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -76.3254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.713522 -1.147586 -0.457563 2 6 0 -1.563962 -1.556905 0.129783 3 6 0 -0.588917 -0.602406 0.652336 4 6 0 -0.891557 0.817908 0.507660 5 6 0 -2.132334 1.192668 -0.161571 6 6 0 -3.007145 0.261971 -0.611338 7 1 0 1.233896 -0.453061 1.807986 8 1 0 -3.448309 -1.861037 -0.831097 9 1 0 -1.334061 -2.614777 0.250315 10 6 0 0.624649 -1.034634 1.123905 11 6 0 0.032164 1.772393 0.845389 12 1 0 -2.331121 2.259013 -0.275086 13 1 0 -3.941061 0.538100 -1.095672 14 1 0 -0.077288 2.809662 0.550987 15 16 0 1.988244 -0.167810 -0.581262 16 8 0 1.460528 1.186479 -0.544815 17 8 0 3.256989 -0.644841 -0.132345 18 1 0 0.851691 1.605818 1.534957 19 1 0 0.884664 -2.085135 1.152983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459388 0.000000 5 C 2.429440 2.822779 2.503372 1.458713 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 4.604041 3.444248 2.163441 2.797099 4.233094 8 H 1.090162 2.136949 3.458446 3.937766 3.391928 9 H 2.134632 1.089255 2.183231 3.470643 3.911972 10 C 3.695563 2.459891 1.371839 2.471953 3.770183 11 C 4.214588 3.760842 2.462251 1.370534 2.456644 12 H 3.432848 3.913270 3.476076 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.860732 4.631902 3.451701 2.152207 2.710280 15 S 4.804359 3.879863 2.890051 3.232746 4.359610 16 O 4.783112 4.138692 2.972121 2.603046 3.613249 17 O 6.000460 4.913465 3.925369 4.445186 5.694040 18 H 4.925659 4.220511 2.780400 2.171418 3.457355 19 H 4.052136 2.705871 2.149552 3.463966 4.644817 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556096 0.000000 9 H 3.437636 3.700508 2.491510 0.000000 10 C 4.228733 1.085070 4.592817 2.663936 0.000000 11 C 3.693349 2.706177 5.303406 4.633351 2.882362 12 H 2.135006 4.940029 4.304889 5.002400 4.641321 13 H 1.087670 6.016130 2.463466 4.306828 5.314671 14 H 4.052874 3.734249 5.923628 5.576236 3.949628 15 S 5.013934 2.521689 5.699609 4.209142 2.349120 16 O 4.562811 2.876652 5.784980 4.784506 2.901148 17 O 6.347529 2.809728 6.850432 5.010470 2.942671 18 H 4.615531 2.111779 6.008935 4.923539 2.681884 19 H 4.875235 1.792947 4.770896 2.453175 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660335 0.000000 13 H 4.591047 2.495357 0.000000 14 H 1.083780 2.462798 4.774957 0.000000 15 S 3.102574 4.963882 5.993295 3.796544 0.000000 16 O 2.077543 3.949644 5.468181 2.490057 1.453929 17 O 4.147105 6.299184 7.357940 4.849530 1.427865 18 H 1.083917 3.719303 5.570521 1.811199 2.985949 19 H 3.962561 5.590374 5.935102 5.024618 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.207256 3.691994 0.000000 19 H 3.730629 3.058503 3.710812 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 -2.718743 -1.139582 -0.451143 2 6 0 -1.565636 -1.555288 0.124650 3 6 0 -0.584673 -0.606410 0.646362 4 6 0 -0.885423 0.815483 0.513761 5 6 0 -2.130436 1.197383 -0.143460 6 6 0 -3.010568 0.271600 -0.592985 7 1 0 1.247132 -0.468762 1.789175 8 1 0 -3.457824 -1.848938 -0.824004 9 1 0 -1.337045 -2.614434 0.236154 10 6 0 0.631516 -1.044357 1.105740 11 6 0 0.042821 1.765728 0.851047 12 1 0 -2.327842 2.264890 -0.248124 13 1 0 -3.947538 0.552969 -1.068320 14 1 0 -0.066682 2.805224 0.564628 15 16 0 1.983995 -0.168576 -0.603697 16 8 0 1.459406 1.186503 -0.553934 17 8 0 3.255095 -0.651282 -0.167695 18 1 0 0.867186 1.592727 1.533226 19 1 0 0.889543 -2.095563 1.125618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113194 0.6908271 0.5919210 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29038 -0.16794 0.37551 -0.14892 2 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 3 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 6 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 7 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 10 1PX 0.02934 -0.04237 0.05035 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 12 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 13 4 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 14 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 15 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 16 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31330 -0.14641 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28446 -0.16343 0.35599 0.19452 22 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 25 7 H 1S 0.05519 0.06383 -0.00561 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 27 9 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 28 10 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 29 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 30 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 31 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00417 -0.35195 0.29784 33 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 34 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 35 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 37 13 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 38 14 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 39 15 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 40 1PX 0.15326 -0.15562 -0.28713 0.00746 0.03909 41 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 42 1PZ 0.11725 -0.01003 -0.05767 -0.04703 -0.01499 43 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 44 1D+1 0.02964 -0.01633 -0.02715 0.00320 0.00484 45 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 46 1D+2 0.00546 -0.02480 -0.07262 -0.01774 0.00298 47 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 48 16 O 1S 0.40301 0.17238 0.59204 0.15132 0.03338 49 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 50 1PY -0.21446 -0.04581 -0.17578 -0.05215 0.01445 51 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01549 52 17 O 1S 0.47654 -0.24410 -0.49696 -0.03440 0.04952 53 1PX -0.23623 0.07415 0.13656 0.01029 -0.00386 54 1PY 0.11710 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06827 0.03242 0.05100 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09022 57 19 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 2 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 3 1PY -0.16065 0.08741 0.17028 -0.11660 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 6 1PX -0.17805 -0.11897 -0.02562 -0.16421 0.19339 7 1PY -0.03351 -0.05228 0.20079 -0.04617 0.03842 8 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 9 3 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13987 -0.15583 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 15 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 16 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 18 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 19 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 20 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25340 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 26 8 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 27 9 H 1S 0.11189 -0.08051 -0.25494 -0.02145 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 29 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11444 30 1PY 0.00042 0.01058 0.15468 0.00906 0.03072 31 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 32 11 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 34 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08341 0.13065 39 15 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 40 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 41 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 42 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 48 16 O 1S 0.05049 -0.04618 -0.03666 -0.41146 -0.30344 49 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 50 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 51 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01664 52 17 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 53 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15648 54 1PY 0.00846 -0.01254 0.00731 0.05161 0.06851 55 1PZ -0.00957 0.02528 -0.01153 -0.04633 -0.07746 56 18 H 1S 0.16103 0.18875 -0.07484 -0.11663 0.17107 57 19 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 2 1PX 0.27514 0.12695 0.10996 0.00961 -0.16906 3 1PY 0.18980 -0.27660 0.12773 -0.00344 -0.10030 4 1PZ 0.14157 0.06505 0.05645 0.09733 -0.02892 5 2 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 6 1PX -0.12527 -0.20475 0.06595 -0.09702 0.06561 7 1PY 0.25009 -0.18301 -0.20866 -0.02375 -0.07551 8 1PZ -0.05740 -0.09876 0.03373 0.08254 0.11039 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17247 11 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 12 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 13 4 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 14 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14035 15 1PY -0.14140 -0.20249 0.13187 0.00399 -0.14856 16 1PZ -0.05575 0.10835 0.04903 0.23939 0.02316 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 18 1PX -0.00479 -0.25131 0.03362 -0.08452 0.05737 19 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 20 1PZ -0.00071 -0.12404 0.01628 0.08626 0.08612 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 22 1PX 0.32491 0.00224 -0.13981 0.00303 -0.14042 23 1PY -0.04231 0.31659 0.03663 0.02910 0.02780 24 1PZ 0.16630 0.00449 -0.07113 0.09384 -0.02215 25 7 H 1S 0.18726 0.13681 0.10474 0.11333 0.08602 26 8 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12422 27 9 H 1S -0.17874 0.11332 0.24418 0.01020 0.07231 28 10 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 29 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 30 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 31 1PZ 0.12400 0.06829 0.11835 0.26246 0.15587 32 11 C 1S 0.05904 -0.05715 -0.02329 0.05253 -0.03550 33 1PX 0.23428 0.18033 -0.20857 -0.08216 0.13001 34 1PY 0.11899 -0.26778 -0.27719 0.01641 0.03433 35 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 36 12 H 1S -0.17838 0.10808 -0.25044 -0.03103 0.00010 37 13 H 1S -0.25656 0.03840 0.20746 -0.01933 0.09041 38 14 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 39 15 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 40 1PX -0.01563 -0.05018 -0.02915 0.20605 0.31407 41 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12387 42 1PZ 0.10653 0.12519 0.02459 -0.27362 0.02471 43 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 44 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 45 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00240 46 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 47 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 48 16 O 1S 0.01704 -0.02839 0.01984 -0.12515 0.22132 49 1PX -0.02629 -0.04997 -0.03852 0.42058 0.07966 50 1PY 0.04988 -0.03385 -0.02351 -0.08984 0.47030 51 1PZ 0.11510 0.14721 -0.01703 -0.27909 0.06446 52 17 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31547 53 1PX -0.04657 0.01052 0.00254 0.27861 -0.38458 54 1PY -0.00607 -0.00708 -0.03693 0.20125 0.17812 55 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19006 56 18 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08499 57 19 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 2 1PX -0.20297 0.22864 0.12255 0.10158 -0.11273 3 1PY 0.01518 0.07472 0.17680 -0.02854 0.30333 4 1PZ -0.07565 0.13371 0.05224 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX 0.19068 -0.11511 -0.05735 -0.08158 0.08318 7 1PY -0.00742 0.43538 -0.00569 -0.11336 -0.10031 8 1PZ 0.12515 -0.02584 -0.03867 -0.04606 0.21008 9 3 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19947 -0.19945 0.21622 0.09595 -0.00942 11 1PY -0.03161 -0.01130 -0.16548 0.11223 -0.15913 12 1PZ -0.06471 -0.05142 0.09517 0.05435 0.16815 13 4 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 14 1PX -0.20673 0.13896 0.14176 -0.08177 -0.13449 15 1PY -0.06149 0.03759 0.26099 -0.05180 0.17110 16 1PZ -0.04431 0.09127 0.04453 -0.11530 0.11269 17 5 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 18 1PX 0.15981 -0.05983 -0.04457 0.07654 0.06094 19 1PY 0.09068 0.44764 -0.00646 -0.10644 0.13167 20 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19123 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 22 1PX -0.17133 -0.28856 0.16329 -0.09456 -0.01679 23 1PY -0.10717 -0.03476 -0.10608 0.05676 -0.30626 24 1PZ -0.05838 -0.13635 0.06926 -0.07941 0.14963 25 7 H 1S 0.08132 0.12169 -0.09433 0.22143 0.17229 26 8 H 1S 0.10237 -0.16876 -0.14376 -0.08175 -0.11741 27 9 H 1S 0.05577 -0.28768 -0.01042 0.08342 0.13059 28 10 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 29 1PX 0.14350 0.15049 -0.23129 0.02179 -0.04190 30 1PY 0.00275 0.00558 0.08241 0.42867 0.35496 31 1PZ 0.06614 0.12164 -0.08427 0.12040 0.14598 32 11 C 1S -0.02898 -0.02076 -0.01275 -0.02966 -0.03302 33 1PX 0.12096 -0.11885 -0.16012 -0.17490 0.02599 34 1PY 0.07115 -0.04013 -0.19326 0.42928 -0.11922 35 1PZ 0.10512 -0.05702 -0.09982 -0.26520 0.13861 36 12 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 37 13 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 38 14 H 1S 0.00426 -0.01014 -0.11654 0.35519 -0.13454 39 15 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 40 1PX -0.06160 0.02729 0.21435 0.00940 -0.10208 41 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 42 1PZ 0.34476 0.01218 0.26330 0.04897 -0.03995 43 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 44 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 45 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 46 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 47 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05732 48 16 O 1S -0.16460 0.02513 0.01463 -0.00379 0.05782 49 1PX 0.19835 0.01107 0.20882 0.02430 -0.17636 50 1PY -0.20190 0.03693 0.17314 0.03484 -0.02626 51 1PZ 0.33168 -0.03087 0.28030 -0.05413 -0.05885 52 17 O 1S 0.08896 -0.02425 -0.14029 -0.00534 0.01099 53 1PX 0.13387 -0.03733 -0.13286 -0.00414 -0.10335 54 1PY 0.13588 0.01141 0.36538 0.06507 -0.26202 55 1PZ 0.40531 0.00889 0.15482 0.07315 -0.04533 56 18 H 1S 0.11010 -0.09510 -0.11410 -0.27053 0.09135 57 19 H 1S -0.00236 0.02402 -0.09943 -0.26708 -0.26889 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27343 0.08999 -0.02539 0.01671 3 1PY -0.15890 -0.04003 0.02182 0.30215 -0.04344 4 1PZ 0.29496 -0.12311 -0.25727 0.06161 0.02579 5 2 C 1S -0.04255 0.00915 0.00406 -0.02363 0.00199 6 1PX -0.21459 0.27124 0.14792 -0.06146 -0.02132 7 1PY 0.06246 0.09368 -0.01143 -0.31830 0.04193 8 1PZ 0.22204 0.18788 -0.20586 0.01903 -0.00896 9 3 C 1S 0.03790 0.05386 0.01220 0.00549 -0.01499 10 1PX -0.07127 -0.27059 0.02493 0.03324 0.02916 11 1PY 0.00985 -0.07301 0.01604 0.36165 -0.06487 12 1PZ 0.21221 -0.05705 -0.09281 0.02028 -0.01197 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00821 14 1PX -0.05925 0.29425 0.00135 0.14400 -0.08593 15 1PY 0.00131 0.02057 0.00608 -0.33078 0.04517 16 1PZ 0.28381 0.05596 0.14445 0.07578 -0.03826 17 5 C 1S -0.03160 -0.00257 -0.00446 -0.01520 0.01768 18 1PX -0.24010 -0.26188 -0.01334 -0.13259 0.06614 19 1PY -0.11453 -0.01797 0.01552 0.26987 -0.04048 20 1PZ 0.21769 -0.21428 -0.10057 -0.01810 0.06281 21 6 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 22 1PX -0.11175 0.29577 0.13531 0.05913 -0.06691 23 1PY 0.17379 0.04823 -0.01373 -0.28567 0.03161 24 1PZ 0.30564 0.09931 -0.15155 0.10406 -0.00096 25 7 H 1S -0.14480 0.18614 0.01170 -0.11212 -0.00504 26 8 H 1S 0.06463 0.23266 0.01421 -0.16633 0.00339 27 9 H 1S -0.08621 -0.00694 0.01874 0.24478 -0.03939 28 10 C 1S -0.02392 -0.05174 -0.01365 -0.02078 0.00823 29 1PX -0.10969 0.19439 0.05714 0.05883 -0.03010 30 1PY -0.16206 0.06820 0.04880 -0.19294 0.01685 31 1PZ -0.03709 0.22955 -0.06881 -0.07025 -0.02705 32 11 C 1S 0.01492 0.04254 0.02820 -0.02434 0.01001 33 1PX -0.19530 -0.17646 -0.12804 0.02841 0.08276 34 1PY 0.11367 -0.04570 0.02183 0.15769 -0.05382 35 1PZ 0.01102 -0.19486 0.22475 -0.05623 0.10286 36 12 H 1S -0.08706 0.04106 0.02035 0.25063 -0.04259 37 13 H 1S 0.00459 -0.25185 -0.04456 -0.13508 0.05479 38 14 H 1S 0.10337 0.04802 -0.00537 0.13765 -0.06912 39 15 S 1S 0.00298 -0.01126 -0.01793 0.00771 0.00309 40 1PX -0.09534 0.01158 -0.00025 -0.00712 -0.04668 41 1PY -0.09190 0.04026 -0.07109 0.02439 0.05022 42 1PZ 0.17106 -0.00184 0.05476 0.00541 -0.01194 43 1D 0 0.00790 0.00360 0.03117 0.01096 0.03933 44 1D+1 0.03647 0.01697 0.06055 0.02049 0.10762 45 1D-1 -0.02117 -0.00885 -0.08740 -0.01405 -0.08253 46 1D+2 -0.03761 0.02600 -0.10878 0.01880 0.12375 47 1D-2 -0.03406 -0.00730 0.01664 0.01915 0.02586 48 16 O 1S 0.03709 -0.01443 0.05357 -0.00929 0.00347 49 1PX -0.02642 -0.11544 0.39756 -0.04721 -0.44617 50 1PY -0.04236 -0.04139 0.16354 0.00990 0.00289 51 1PZ 0.03238 -0.07099 -0.37984 -0.08763 -0.51535 52 17 O 1S -0.00411 -0.00582 -0.00709 0.00193 -0.00334 53 1PX -0.19605 -0.00452 -0.23681 0.00842 -0.07389 54 1PY -0.19333 0.11359 -0.32175 0.12430 0.52250 55 1PZ 0.29188 0.03271 0.41175 0.09788 0.36508 56 18 H 1S -0.13105 -0.17145 0.03877 -0.06603 0.10741 57 19 H 1S 0.08271 -0.04249 -0.03077 0.15778 -0.01825 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09096 -0.18648 0.05141 0.10496 -0.16609 3 1PY 0.00962 -0.00527 -0.00101 0.00051 -0.00017 4 1PZ -0.08261 0.38883 -0.10027 -0.18554 0.32848 5 2 C 1S -0.02632 -0.00078 -0.00239 -0.01017 -0.00685 6 1PX -0.12438 -0.21396 -0.03657 0.12678 0.11758 7 1PY -0.03920 0.00102 0.00085 -0.00392 -0.00758 8 1PZ 0.08911 0.40934 0.07079 -0.29411 -0.25706 9 3 C 1S 0.01902 -0.01213 0.00282 0.00183 0.00880 10 1PX -0.11300 0.02281 -0.11888 -0.03551 0.14355 11 1PY 0.01324 -0.02470 -0.00612 -0.02300 0.03551 12 1PZ 0.40007 -0.02489 0.23581 0.13854 -0.30680 13 4 C 1S 0.01113 -0.00682 0.01090 0.00229 0.00392 14 1PX -0.02530 0.17653 -0.12865 0.10683 0.02711 15 1PY -0.04146 0.01010 0.01662 -0.01942 -0.02027 16 1PZ -0.01052 -0.39718 0.28091 -0.22577 -0.05696 17 5 C 1S 0.00515 0.01402 -0.00592 0.00964 -0.01173 18 1PX 0.19807 0.17164 0.04407 -0.11285 0.13350 19 1PY 0.00621 -0.00507 -0.00206 0.00155 0.00331 20 1PZ -0.31463 -0.25936 -0.10964 0.25774 -0.29816 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17084 0.00438 0.12930 -0.14581 -0.07867 23 1PY -0.01223 -0.00173 0.00523 -0.00443 -0.00062 24 1PZ -0.38764 -0.04530 -0.24146 0.27035 0.15783 25 7 H 1S -0.04655 -0.00324 -0.03994 0.01595 0.04669 26 8 H 1S -0.03488 -0.00371 0.00097 -0.00703 -0.00169 27 9 H 1S 0.00523 -0.00497 -0.00195 -0.00607 0.00532 28 10 C 1S -0.04122 0.00247 -0.02513 -0.05608 -0.03588 29 1PX -0.27825 0.00617 -0.01743 -0.24852 -0.17349 30 1PY -0.16771 0.01401 -0.01426 -0.11398 -0.06723 31 1PZ 0.36032 -0.03876 -0.00499 0.41452 0.31065 32 11 C 1S -0.00427 0.02736 -0.02841 0.01962 -0.03275 33 1PX 0.04167 0.17336 -0.09126 0.22344 -0.28210 34 1PY 0.02155 -0.10239 0.02784 -0.09543 0.10655 35 1PZ -0.01109 -0.15683 0.07535 -0.31413 0.40010 36 12 H 1S 0.00536 -0.00472 -0.00276 0.00241 0.00490 37 13 H 1S 0.01907 0.01376 -0.00313 0.00550 -0.00275 38 14 H 1S 0.01434 -0.05071 0.00157 -0.01564 -0.00238 39 15 S 1S -0.11960 0.12783 0.41756 0.20182 0.04551 40 1PX 0.04678 -0.00492 -0.20055 0.00773 0.01604 41 1PY 0.05962 -0.00535 -0.21281 0.01228 -0.09677 42 1PZ 0.04132 -0.09588 -0.09167 -0.18765 -0.21248 43 1D 0 -0.05164 0.05512 0.13298 0.06884 0.02307 44 1D+1 0.04958 0.00688 -0.05778 0.02148 0.01750 45 1D-1 -0.01076 -0.02675 0.06739 0.01061 0.05556 46 1D+2 -0.00719 -0.06189 0.02530 -0.04245 0.00993 47 1D-2 -0.13333 0.08909 0.22564 0.06906 0.00364 48 16 O 1S -0.02036 -0.03966 0.03157 -0.05813 0.05843 49 1PX -0.15547 0.26535 -0.08110 0.04405 -0.08512 50 1PY -0.25778 0.18531 0.35938 0.11419 -0.01047 51 1PZ 0.04791 -0.16892 0.18341 0.03099 0.22174 52 17 O 1S -0.01976 0.01283 0.01948 0.00116 0.00009 53 1PX -0.25623 0.06508 0.39802 0.04492 -0.02338 54 1PY -0.10148 -0.12033 0.11007 -0.10975 0.04281 55 1PZ 0.05981 0.20117 0.13823 0.25322 0.12616 56 18 H 1S 0.01040 0.06909 -0.04553 0.01155 -0.01237 57 19 H 1S 0.06073 -0.00921 -0.00497 0.01850 0.00755 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03063 0.04074 0.08867 1 1 C 1S -0.00019 0.00039 0.00017 0.00002 0.00103 2 1PX 0.01074 -0.15000 -0.02340 0.18125 -0.14605 3 1PY -0.00060 -0.00182 -0.00158 0.00035 -0.00202 4 1PZ -0.02028 0.30207 0.05170 -0.36061 0.29642 5 2 C 1S -0.00768 0.00599 0.01374 -0.00430 0.00007 6 1PX 0.05795 0.14715 0.14458 -0.11476 0.14690 7 1PY -0.00703 0.00713 0.01506 -0.00578 0.00097 8 1PZ -0.13777 -0.27774 -0.24843 0.21833 -0.28896 9 3 C 1S 0.00429 -0.00744 0.00388 0.03136 0.03887 10 1PX -0.11701 0.01708 -0.17354 -0.06110 -0.14919 11 1PY -0.00096 -0.01472 -0.01772 0.01297 0.00716 12 1PZ 0.21338 -0.00643 0.40299 0.14119 0.35362 13 4 C 1S -0.00715 0.01281 -0.00241 -0.02677 -0.03665 14 1PX 0.10930 -0.13854 -0.05637 0.10723 0.15065 15 1PY -0.00810 0.00474 0.02268 -0.00516 -0.00249 16 1PZ -0.22024 0.29343 0.13405 -0.25190 -0.34162 17 5 C 1S -0.00099 0.00461 0.01004 -0.00159 0.00417 18 1PX 0.08950 0.09107 0.21589 0.06390 -0.15461 19 1PY -0.00019 -0.00223 -0.00489 -0.00078 0.00010 20 1PZ -0.17806 -0.15942 -0.38273 -0.13015 0.30789 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00115 22 1PX -0.12302 0.01070 -0.16227 -0.15006 0.15118 23 1PY -0.00205 0.00081 0.00094 -0.00233 -0.00103 24 1PZ 0.24177 -0.01992 0.32239 0.29439 -0.30046 25 7 H 1S -0.05478 -0.00587 -0.02607 -0.00941 -0.03340 26 8 H 1S -0.00223 0.00185 0.00443 -0.00181 0.00029 27 9 H 1S 0.00045 -0.00494 -0.00497 0.00418 0.00120 28 10 C 1S -0.05245 -0.00050 0.05347 0.03136 0.02046 29 1PX -0.09113 0.00140 0.20604 0.10190 0.12241 30 1PY -0.05307 -0.00753 0.08918 0.04012 0.04769 31 1PZ 0.11994 -0.02667 -0.30900 -0.16339 -0.16525 32 11 C 1S 0.00109 -0.00183 0.00826 -0.01672 0.01081 33 1PX -0.09754 0.13742 0.11791 -0.21412 -0.12486 34 1PY 0.02978 -0.04474 -0.03750 0.06885 0.03303 35 1PZ 0.14875 -0.18811 -0.15954 0.29115 0.15311 36 12 H 1S 0.00101 0.00029 -0.00376 -0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00389 -0.00067 0.00105 38 14 H 1S -0.00948 0.00858 0.00752 -0.02118 -0.02144 39 15 S 1S 0.03731 0.13287 -0.11152 0.08313 -0.00630 40 1PX -0.26070 0.30487 -0.06361 0.37483 0.26834 41 1PY -0.16079 0.40350 -0.10784 0.24430 -0.17860 42 1PZ 0.60933 0.26507 -0.28720 -0.03762 -0.01175 43 1D 0 -0.04804 0.09860 -0.04139 0.10544 0.01190 44 1D+1 -0.03580 -0.08007 0.04170 -0.07349 -0.06397 45 1D-1 -0.01844 -0.03597 -0.00563 0.01083 0.02779 46 1D+2 0.00998 0.00281 -0.01056 -0.01118 -0.11267 47 1D-2 0.03543 0.06340 -0.04908 0.04725 0.00775 48 16 O 1S 0.01518 -0.10477 0.02612 -0.01478 0.07770 49 1PX 0.10318 -0.24208 0.11808 -0.26213 -0.04732 50 1PY 0.07330 0.13678 -0.10446 0.04230 -0.13894 51 1PZ -0.26765 -0.14303 0.08224 0.07061 0.00819 52 17 O 1S -0.00707 -0.07933 0.04482 -0.07740 -0.07738 53 1PX 0.15992 0.13101 -0.11672 0.08118 0.12028 54 1PY 0.06130 -0.30114 0.12138 -0.20909 0.00142 55 1PZ -0.30040 -0.03928 0.07796 0.09978 0.08421 56 18 H 1S 0.02640 -0.01576 -0.00223 0.00198 0.01952 57 19 H 1S -0.00691 0.00674 -0.00338 0.01269 0.00262 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08265 0.01536 -0.17467 0.15482 2 1PX -0.04998 -0.07377 0.13680 0.05337 -0.18532 3 1PY 0.00417 0.28745 0.02811 -0.35425 0.33238 4 1PZ 0.09360 -0.04122 0.06210 0.02315 -0.08914 5 2 C 1S 0.00368 0.07664 0.16533 -0.10141 -0.14435 6 1PX 0.05528 0.04076 0.32317 -0.08952 -0.30064 7 1PY 0.00742 0.20310 0.23414 -0.13348 -0.11262 8 1PZ -0.10311 0.02872 0.18018 -0.04271 -0.15680 9 3 C 1S 0.00922 0.07801 -0.17456 0.41201 0.24058 10 1PX -0.08855 -0.00227 0.35918 -0.13169 -0.15351 11 1PY 0.02649 0.49381 0.17894 0.25573 -0.19540 12 1PZ 0.16511 -0.00159 0.15998 -0.09034 -0.08580 13 4 C 1S -0.02536 -0.04189 -0.08063 -0.34414 -0.18136 14 1PX 0.06723 -0.18999 0.37533 0.10407 0.24880 15 1PY 0.01565 0.45521 -0.01748 0.36474 -0.04215 16 1PZ -0.18093 -0.08627 0.16462 0.07960 0.12965 17 5 C 1S -0.00383 -0.09972 0.14706 0.11644 0.14997 18 1PX -0.06498 -0.13267 0.33903 0.16006 0.32435 19 1PY 0.00415 0.18521 -0.03927 -0.06384 0.08781 20 1PZ 0.10860 -0.07796 0.18682 0.07701 0.16829 21 6 C 1S -0.00150 -0.07141 -0.00479 0.18584 -0.12491 22 1PX 0.04750 -0.03793 0.10428 0.10791 0.03813 23 1PY 0.00364 0.29914 0.07027 -0.33082 0.40283 24 1PZ -0.09673 -0.01124 0.04870 0.05693 0.01897 25 7 H 1S -0.02228 -0.07787 -0.13362 -0.00516 0.09199 26 8 H 1S 0.00264 0.08203 0.17111 -0.06274 -0.08012 27 9 H 1S 0.00650 0.19648 0.00633 -0.03326 0.11717 28 10 C 1S 0.01721 0.02594 -0.06191 -0.09167 -0.06277 29 1PX 0.05557 -0.07655 0.13126 0.07255 0.05675 30 1PY 0.02170 0.08276 0.00106 0.00727 -0.06388 31 1PZ -0.07179 0.01784 0.09886 0.04930 -0.00878 32 11 C 1S -0.01269 -0.05245 -0.09635 0.03610 0.03013 33 1PX -0.12173 0.05037 0.14991 0.03462 0.04717 34 1PY 0.03924 0.13330 0.08746 0.07192 -0.01669 35 1PZ 0.14483 -0.05300 0.11257 -0.02829 0.04757 36 12 H 1S -0.00584 -0.19546 -0.00582 0.00868 -0.16222 37 13 H 1S -0.00248 -0.08974 0.14992 0.07673 0.05601 38 14 H 1S -0.02662 -0.14080 0.06385 -0.13384 0.02252 39 15 S 1S 0.00344 0.00130 0.00213 0.00133 0.00011 40 1PX -0.43951 0.01563 -0.00179 -0.00248 -0.00638 41 1PY 0.50932 -0.01620 0.00053 -0.00465 0.00399 42 1PZ -0.12931 0.00695 0.00721 0.00346 -0.00123 43 1D 0 0.04283 -0.00458 0.00036 -0.00319 0.00104 44 1D+1 0.10764 -0.00470 -0.00079 0.00158 0.00317 45 1D-1 -0.05578 0.00240 0.00067 -0.00018 -0.00124 46 1D+2 0.28123 -0.00975 0.00250 -0.00360 0.00151 47 1D-2 0.00622 -0.00322 0.00143 -0.00235 0.00064 48 16 O 1S -0.14987 0.00298 -0.00036 -0.00105 -0.00139 49 1PX -0.01757 -0.00107 0.00015 0.00416 0.00195 50 1PY 0.31756 -0.01135 0.00484 -0.00169 0.00285 51 1PZ 0.10770 -0.00695 -0.00005 -0.00373 0.00134 52 17 O 1S 0.15827 -0.00579 -0.00027 -0.00068 0.00162 53 1PX -0.28694 0.01015 0.00170 0.00321 -0.00179 54 1PY -0.06268 0.00153 -0.00043 0.00239 0.00030 55 1PZ -0.11588 0.00492 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.00021 0.10196 -0.12543 -0.02207 -0.11596 57 19 H 1S 0.02314 0.13699 0.04183 0.10562 -0.04335 41 42 43 44 45 V V V V V Eigenvalues -- 0.17959 0.18551 0.18986 0.20315 0.20569 1 1 C 1S 0.23082 0.23811 -0.02630 0.42724 0.06618 2 1PX 0.23754 0.07437 0.32300 0.10349 -0.08311 3 1PY -0.05798 0.03043 0.10139 -0.14518 0.00555 4 1PZ 0.11947 0.03243 0.16252 0.05407 -0.04144 5 2 C 1S -0.21030 -0.10097 -0.25435 -0.21369 -0.00381 6 1PX 0.16765 0.13574 0.11616 0.29622 0.00973 7 1PY -0.24494 0.00499 -0.04270 -0.14088 0.14692 8 1PZ 0.08396 0.08003 0.05402 0.14043 0.00457 9 3 C 1S 0.25449 0.23538 -0.06410 -0.16271 -0.06825 10 1PX 0.17398 0.30993 -0.16932 -0.26798 0.03795 11 1PY -0.19454 0.02585 0.06490 0.08957 0.05169 12 1PZ 0.06433 0.10123 -0.07190 -0.10050 0.03436 13 4 C 1S 0.29868 -0.29056 -0.21849 0.05367 -0.04979 14 1PX 0.00065 -0.27622 -0.17551 0.09323 0.16937 15 1PY 0.15223 -0.15089 -0.14856 0.07429 -0.02379 16 1PZ -0.01997 -0.08167 -0.05693 0.02230 0.10296 17 5 C 1S -0.21175 0.19593 -0.24001 0.18123 0.14843 18 1PX -0.04244 -0.12145 0.15997 -0.11385 -0.00445 19 1PY 0.23006 -0.09401 0.08364 -0.00567 -0.25950 20 1PZ -0.02003 -0.07722 0.07587 -0.05360 -0.00218 21 6 C 1S 0.13041 -0.24365 0.00374 -0.24053 -0.23806 22 1PX 0.13593 -0.16734 0.29604 -0.00266 -0.04984 23 1PY 0.14395 -0.03209 0.10245 -0.04356 -0.07834 24 1PZ 0.06922 -0.07827 0.15309 -0.00314 -0.02552 25 7 H 1S 0.09269 -0.12611 0.08944 0.07542 0.29422 26 8 H 1S -0.01805 -0.11582 0.35038 -0.31999 -0.11194 27 9 H 1S -0.12270 0.06086 0.13449 -0.03558 0.13614 28 10 C 1S -0.18584 -0.16205 0.04647 0.09828 -0.08917 29 1PX 0.25074 0.31484 -0.16757 -0.25192 -0.11636 30 1PY -0.19748 -0.05861 0.03559 0.12146 -0.19974 31 1PZ 0.05116 0.16014 -0.08556 -0.10777 -0.14382 32 11 C 1S -0.20778 0.27132 0.14006 0.01938 -0.16862 33 1PX 0.06354 -0.20785 -0.21402 0.16743 -0.27462 34 1PY 0.22619 -0.24740 -0.16974 0.02699 0.25469 35 1PZ -0.02691 -0.08384 -0.10866 0.11654 -0.25940 36 12 H 1S -0.07106 -0.09835 0.14120 -0.15455 0.11569 37 13 H 1S 0.00909 0.03674 0.30077 0.20543 0.15236 38 14 H 1S -0.06505 -0.01869 -0.01429 0.02317 -0.20659 39 15 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00103 40 1PX -0.01106 -0.01171 0.00241 0.00699 -0.00191 41 1PY 0.00428 -0.00234 -0.00248 -0.00010 -0.00169 42 1PZ 0.00067 0.00613 -0.00186 -0.00093 -0.00312 43 1D 0 0.00353 -0.00169 -0.00181 -0.00160 0.00076 44 1D+1 0.00753 0.00578 -0.00081 -0.00511 0.00556 45 1D-1 -0.00036 -0.00371 0.00188 0.00170 0.00813 46 1D+2 0.00369 -0.00326 -0.00206 0.00010 0.00223 47 1D-2 -0.00478 0.00139 0.00309 0.00099 -0.00117 48 16 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 49 1PX -0.00908 0.01033 0.00552 0.00008 -0.00513 50 1PY 0.00228 0.00408 -0.00089 -0.00235 0.00040 51 1PZ 0.00457 -0.00389 -0.00317 -0.00095 0.00100 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00163 0.00061 -0.00153 -0.00075 0.00100 54 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00509 -0.00540 0.00059 0.00281 -0.00203 56 18 H 1S 0.18394 -0.03746 0.08110 -0.20130 0.47949 57 19 H 1S -0.12973 0.00354 0.02882 0.09219 -0.11216 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21088 0.21236 0.21970 0.22123 1 1 C 1S 0.03770 0.05347 -0.18744 -0.18336 -0.07088 2 1PX 0.01412 -0.01811 0.20955 0.14599 -0.14691 3 1PY 0.06206 -0.06195 0.09934 0.22085 -0.26054 4 1PZ 0.00798 -0.00788 0.10676 0.07384 -0.07459 5 2 C 1S -0.19071 -0.16171 -0.10221 -0.05771 -0.13872 6 1PX -0.07670 -0.03463 -0.02553 -0.13057 -0.10551 7 1PY 0.12759 0.16266 0.09199 -0.11504 0.37737 8 1PZ -0.03904 -0.01969 -0.01775 -0.06503 -0.05101 9 3 C 1S 0.08233 0.10770 0.04206 0.06759 -0.07103 10 1PX 0.01376 0.02028 0.01118 -0.06373 0.06162 11 1PY -0.11341 0.01822 0.05111 -0.19880 -0.11777 12 1PZ -0.00466 0.01700 0.03396 -0.05482 0.02197 13 4 C 1S 0.16093 0.01120 0.03136 0.14931 0.10697 14 1PX 0.00531 -0.00135 0.01427 0.11347 -0.03901 15 1PY 0.11819 0.19630 0.08335 0.04747 -0.11552 16 1PZ -0.01022 -0.02764 -0.01598 0.05207 -0.01817 17 5 C 1S -0.22641 -0.10944 0.21102 0.24091 0.02705 18 1PX -0.06653 -0.02985 -0.15328 -0.20997 -0.04696 19 1PY -0.36953 -0.16649 0.03668 -0.02105 0.34313 20 1PZ -0.03240 -0.00763 -0.07536 -0.10646 -0.02616 21 6 C 1S -0.16376 -0.03118 -0.05034 -0.30302 0.07037 22 1PX -0.00246 -0.00380 -0.15516 -0.00275 0.27479 23 1PY 0.02065 -0.00311 -0.17939 -0.21046 -0.14400 24 1PZ -0.00160 -0.00468 -0.08007 -0.00209 0.13949 25 7 H 1S -0.13454 0.07503 0.37110 -0.26075 -0.13492 26 8 H 1S 0.01284 -0.08825 0.33328 0.33220 -0.19673 27 9 H 1S 0.27764 0.27088 0.16415 -0.03290 0.43546 28 10 C 1S 0.04355 -0.12450 -0.03352 -0.00800 0.09888 29 1PX 0.12163 0.01914 -0.06672 0.09222 0.08041 30 1PY 0.03333 -0.00684 -0.36834 0.27128 -0.01105 31 1PZ 0.08618 -0.01696 -0.15561 0.12468 0.06372 32 11 C 1S 0.17809 -0.39893 0.07445 -0.19115 0.03952 33 1PX 0.22338 0.05574 0.17546 0.00099 -0.01010 34 1PY 0.22561 -0.36631 -0.02683 0.08259 0.03928 35 1PZ 0.09977 0.11164 0.13777 -0.02722 -0.01148 36 12 H 1S 0.47537 0.19330 -0.20533 -0.19039 -0.29983 37 13 H 1S 0.10814 0.01868 -0.07540 0.25421 0.23886 38 14 H 1S -0.27807 0.61575 0.03692 0.06140 -0.05320 39 15 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 40 1PX -0.00072 -0.00082 -0.00555 0.00312 0.00134 41 1PY 0.00202 0.00047 0.00330 -0.00052 0.00201 42 1PZ 0.00314 -0.00187 0.00284 -0.00279 -0.00075 43 1D 0 -0.00272 0.00610 -0.00303 0.00560 0.00051 44 1D+1 -0.00045 0.00087 0.00982 -0.00727 -0.00201 45 1D-1 -0.00661 0.00379 -0.00089 0.00007 -0.00424 46 1D+2 -0.00356 0.00543 -0.00174 0.00372 -0.00005 47 1D-2 -0.00345 0.00138 0.00283 -0.00503 0.00040 48 16 O 1S 0.00110 -0.00294 -0.00076 0.00016 0.00059 49 1PX -0.00038 -0.00218 -0.00011 -0.00441 -0.00163 50 1PY -0.00192 0.00274 0.00186 -0.00120 -0.00089 51 1PZ 0.00216 -0.00155 0.00054 0.00194 0.00225 52 17 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 53 1PX 0.00106 -0.00002 0.00072 0.00008 -0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 55 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 56 18 H 1S -0.27293 0.10111 -0.26786 0.16635 0.00420 57 19 H 1S -0.03709 0.07680 -0.32732 0.24074 -0.11216 51 52 53 54 55 V V V V V Eigenvalues -- 0.22269 0.23445 0.27922 0.28862 0.29452 1 1 C 1S -0.06597 0.06537 -0.00019 0.00036 -0.00022 2 1PX -0.23151 0.08304 -0.00006 0.00026 -0.00040 3 1PY 0.09715 0.01101 0.00031 -0.00036 -0.00001 4 1PZ -0.11676 0.04230 0.00020 0.00002 -0.00022 5 2 C 1S 0.33378 -0.08283 -0.00020 -0.00010 0.00103 6 1PX -0.06568 0.05639 -0.00080 0.00074 -0.00036 7 1PY -0.13558 -0.07495 -0.00075 0.00016 0.00070 8 1PZ -0.03145 0.02732 0.00008 0.00106 0.00105 9 3 C 1S 0.05846 -0.00867 0.00185 -0.00228 0.00055 10 1PX 0.08173 -0.18766 0.00114 -0.00323 0.00632 11 1PY 0.14047 0.10391 -0.00015 0.00303 0.00240 12 1PZ 0.04724 -0.10257 -0.00287 -0.00156 -0.00604 13 4 C 1S 0.00868 -0.08022 0.00222 -0.00203 -0.00025 14 1PX -0.12104 0.07239 -0.00175 -0.00092 -0.00183 15 1PY 0.11804 0.06424 0.00301 -0.00012 0.00067 16 1PZ -0.07138 0.04252 0.00464 0.00199 0.00197 17 5 C 1S -0.10992 0.05281 -0.00039 0.00039 -0.00040 18 1PX -0.10474 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00932 -0.06873 -0.00024 -0.00008 -0.00009 20 1PZ -0.05263 0.02221 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27187 0.00652 -0.00042 0.00034 0.00010 22 1PX 0.31717 -0.09461 -0.00005 0.00001 0.00018 23 1PY -0.04129 0.02374 -0.00024 0.00020 0.00008 24 1PZ 0.16102 -0.04825 0.00025 -0.00047 0.00007 25 7 H 1S 0.05732 -0.41640 -0.00569 -0.01263 0.00621 26 8 H 1S -0.06638 0.01778 0.00022 -0.00016 -0.00007 27 9 H 1S -0.31918 0.00630 -0.00024 0.00034 -0.00049 28 10 C 1S 0.05759 0.54526 0.00342 0.01735 -0.02033 29 1PX 0.04603 0.11425 0.00341 0.00929 -0.02671 30 1PY -0.21520 -0.16247 0.00309 0.00270 -0.01686 31 1PZ -0.01186 0.14770 0.00341 -0.01917 0.02450 32 11 C 1S 0.00413 -0.12362 0.00462 0.00459 0.00629 33 1PX 0.07204 -0.06161 0.01473 0.00534 0.00793 34 1PY -0.09854 -0.03992 0.00268 -0.00345 0.00085 35 1PZ 0.06959 -0.04409 -0.01291 -0.00483 -0.01078 36 12 H 1S 0.05413 0.02043 0.00025 0.00008 0.00037 37 13 H 1S 0.48292 -0.08791 0.00028 -0.00030 0.00004 38 14 H 1S 0.09742 0.08821 -0.00019 -0.00037 -0.00107 39 15 S 1S 0.00193 0.00282 -0.11293 0.00561 -0.07603 40 1PX -0.00204 0.00961 -0.01148 -0.01430 -0.04414 41 1PY 0.00180 0.00689 -0.00954 -0.00535 -0.05970 42 1PZ 0.00113 -0.00811 0.00561 0.03863 -0.01702 43 1D 0 -0.00183 -0.00036 0.23678 0.64287 0.67895 44 1D+1 0.00425 -0.01194 0.20058 0.37940 -0.48658 45 1D-1 -0.00350 -0.01589 0.33967 0.44467 -0.48288 46 1D+2 -0.00154 0.00145 -0.03708 -0.12867 0.08234 47 1D-2 0.00130 0.00416 0.81397 -0.46262 0.04773 48 16 O 1S -0.00088 -0.00092 0.06121 -0.00508 0.05251 49 1PX -0.00046 -0.00547 -0.02397 0.02908 0.06413 50 1PY 0.00085 -0.00382 -0.21590 0.02949 -0.13564 51 1PZ 0.00090 0.00724 -0.05353 -0.04855 0.02841 52 17 O 1S 0.00029 0.00079 0.06246 -0.00405 0.04776 53 1PX 0.00026 -0.00576 -0.19146 0.04696 -0.10276 54 1PY -0.00083 -0.00426 -0.05411 0.02714 0.06269 55 1PZ -0.00097 0.00922 -0.11644 -0.06754 -0.05688 56 18 H 1S -0.09796 0.16198 0.00250 -0.00300 -0.00073 57 19 H 1S -0.23133 -0.52596 -0.00038 -0.00586 0.00167 56 57 V V Eigenvalues -- 0.29986 0.33107 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00061 12 1PZ 0.00375 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S 0.00064 -0.00133 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00292 0.00139 29 1PX 0.00340 0.00028 30 1PY -0.01379 0.00131 31 1PZ 0.00655 -0.00044 32 11 C 1S 0.01044 0.00993 33 1PX 0.01693 0.01438 34 1PY -0.00527 -0.00403 35 1PZ -0.01610 -0.01950 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00146 0.00099 39 15 S 1S -0.02176 0.01278 40 1PX -0.01510 0.15754 41 1PY -0.00404 -0.14634 42 1PZ -0.00787 0.03561 43 1D 0 -0.05265 0.05490 44 1D+1 -0.62897 0.35394 45 1D-1 0.63331 -0.13999 46 1D+2 0.38427 0.82886 47 1D-2 -0.09789 0.00131 48 16 O 1S 0.01084 0.08303 49 1PX 0.06214 0.13171 50 1PY -0.00963 -0.15489 51 1PZ -0.12554 0.01930 52 17 O 1S 0.01616 -0.10329 53 1PX -0.09201 0.18482 54 1PY -0.01573 -0.14392 55 1PZ 0.11263 0.05084 56 18 H 1S -0.00114 0.00091 57 19 H 1S -0.00592 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05070 0.99900 3 1PY -0.03948 0.03976 1.00228 4 1PZ -0.02647 0.03619 0.02006 0.94546 5 2 C 1S 0.31378 0.43527 -0.14378 0.21743 1.11340 6 1PX -0.42429 -0.26114 0.19420 -0.57345 0.02415 7 1PY 0.16753 0.19667 0.04928 0.09481 -0.06220 8 1PZ -0.21145 -0.57211 0.09305 0.59768 0.00726 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00013 0.01926 -0.00604 -0.01978 -0.31101 11 1PY 0.00147 0.02117 0.00802 0.00462 -0.30237 12 1PZ 0.00280 -0.01189 -0.00269 0.04191 -0.17757 13 4 C 1S -0.02494 -0.00198 -0.01672 -0.01083 -0.01164 14 1PX 0.01486 -0.03113 0.02138 0.04748 -0.00045 15 1PY 0.00873 0.00781 -0.00797 0.01089 0.01700 16 1PZ 0.00858 0.05159 0.01307 -0.10889 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01576 -0.00691 -0.00478 19 1PY 0.01137 -0.00984 0.01811 -0.00654 0.01341 20 1PZ -0.00038 -0.01117 0.00797 0.02951 -0.00128 21 6 C 1S 0.26756 -0.08674 0.46769 -0.04191 0.00140 22 1PX 0.10454 0.11431 0.14794 -0.12913 -0.00897 23 1PY -0.46472 0.14733 -0.63391 0.06953 0.00441 24 1PZ 0.05173 -0.12796 0.07215 0.30399 -0.00269 25 7 H 1S -0.00611 -0.00173 0.00145 -0.01837 0.04981 26 8 H 1S 0.57050 -0.54109 -0.52120 -0.27331 -0.02009 27 9 H 1S -0.01507 -0.01200 -0.00209 -0.00473 0.56826 28 10 C 1S 0.02298 0.01817 -0.00852 0.03591 -0.02084 29 1PX -0.02794 -0.07583 0.01304 0.06657 0.02582 30 1PY 0.00286 -0.01101 -0.00093 0.03841 0.01990 31 1PZ -0.00743 0.06904 0.00329 -0.15989 0.00926 32 11 C 1S 0.00401 -0.00215 0.00040 0.00805 0.02066 33 1PX -0.00488 -0.01448 -0.00185 0.02811 -0.02437 34 1PY -0.00632 0.00584 -0.00328 -0.01558 -0.02180 35 1PZ -0.00155 0.01731 -0.00088 -0.03701 0.00127 36 12 H 1S 0.04822 -0.01134 0.07230 -0.00687 0.00789 37 13 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 38 14 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 39 15 S 1S 0.00022 0.01711 -0.00018 -0.03407 0.00229 40 1PX 0.00004 0.00157 0.00027 -0.00336 -0.00417 41 1PY 0.00011 -0.00445 0.00017 0.00994 -0.00259 42 1PZ -0.00124 -0.02136 0.00013 0.03765 0.00742 43 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 44 1D+1 0.00015 0.00251 -0.00011 -0.00443 -0.00131 45 1D-1 0.00011 0.00668 -0.00008 -0.01313 0.00013 46 1D+2 0.00008 0.00110 -0.00011 -0.00149 0.00031 47 1D-2 0.00009 0.00303 0.00011 -0.00631 0.00067 48 16 O 1S -0.00009 0.00257 -0.00012 -0.00552 0.00119 49 1PX 0.00037 -0.01819 0.00037 0.03658 -0.00201 50 1PY 0.00026 0.00494 0.00005 -0.00948 0.00037 51 1PZ 0.00057 0.02759 -0.00035 -0.05299 -0.00026 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00289 -0.00035 53 1PX -0.00071 0.00036 0.00026 -0.00365 0.00348 54 1PY -0.00003 -0.00191 -0.00010 0.00387 0.00086 55 1PZ 0.00075 0.01868 -0.00021 -0.03484 -0.00402 56 18 H 1S -0.00227 -0.00462 -0.00289 0.00943 0.00351 57 19 H 1S 0.00472 0.00719 0.00016 -0.00020 -0.01888 6 7 8 9 10 6 1PX 1.01335 7 1PY -0.01872 1.07768 8 1PZ -0.03326 -0.01062 1.05535 9 3 C 1S 0.31510 0.32555 0.17395 1.08877 10 1PX -0.19605 -0.32888 -0.27162 -0.01596 0.90551 11 1PY -0.32296 -0.22867 -0.17249 0.00353 -0.00242 12 1PZ -0.29118 -0.18931 0.19619 0.01260 0.04193 13 4 C 1S -0.01339 -0.02417 -0.00885 0.28288 -0.10790 14 1PX 0.00787 -0.01458 -0.00882 0.08591 0.12075 15 1PY 0.02286 0.03140 0.01560 -0.46571 0.15466 16 1PZ -0.01263 -0.01388 0.01900 0.06593 -0.14065 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07418 -0.00829 0.10980 -0.01651 0.00432 19 1PY -0.00324 0.00655 -0.00250 0.01340 0.00731 20 1PZ 0.10635 -0.00240 -0.23134 -0.00838 0.01058 21 6 C 1S 0.00531 -0.01281 0.00327 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02150 23 1PY -0.02326 0.01954 -0.01122 0.01253 -0.01529 24 1PZ 0.02074 0.00473 -0.02229 -0.01309 0.05548 25 7 H 1S 0.05528 0.04034 0.00934 -0.00588 -0.02336 26 8 H 1S 0.01659 -0.00986 0.00834 0.05056 -0.04830 27 9 H 1S 0.16806 -0.77526 0.08118 -0.01412 0.01811 28 10 C 1S -0.01760 0.00192 -0.00611 0.31393 0.45805 29 1PX 0.01282 0.02553 0.02983 -0.46212 -0.32973 30 1PY -0.00320 -0.00151 0.00606 0.16252 0.25832 31 1PZ 0.02528 0.01293 -0.02869 -0.15332 -0.43622 32 11 C 1S 0.02295 0.02401 0.00721 -0.01042 0.00722 33 1PX -0.00967 -0.02884 -0.04584 0.00585 0.02441 34 1PY -0.02819 -0.02098 0.00136 0.02078 -0.02997 35 1PZ -0.02125 0.00349 0.04758 -0.01173 -0.02955 36 12 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01217 37 13 H 1S -0.04685 0.01824 -0.02255 0.00660 -0.00547 38 14 H 1S -0.00885 -0.01159 -0.00471 0.05114 -0.01685 39 15 S 1S -0.00203 0.00337 0.01259 -0.00580 -0.04062 40 1PX 0.00794 -0.00357 -0.02631 -0.01288 -0.03053 41 1PY 0.00870 -0.00361 -0.02654 0.00187 0.00689 42 1PZ -0.01210 0.00526 0.04277 0.00515 0.05126 43 1D 0 0.00094 0.00087 0.00064 -0.00471 -0.01821 44 1D+1 0.00231 -0.00101 -0.00761 0.00050 -0.00944 45 1D-1 -0.00011 0.00057 0.00110 -0.00155 -0.01667 46 1D+2 -0.00153 0.00008 0.00323 0.00374 0.00756 47 1D-2 -0.00222 0.00091 0.00688 -0.00161 -0.00641 48 16 O 1S -0.00261 0.00173 0.00891 -0.00249 -0.00522 49 1PX 0.00062 -0.00323 -0.00797 0.01264 0.04642 50 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 51 1PZ 0.00100 0.00172 -0.00126 -0.00824 -0.06190 52 17 O 1S -0.00004 -0.00055 -0.00142 0.00483 0.00963 53 1PX -0.00511 0.00368 0.02050 -0.01055 -0.00842 54 1PY -0.00448 0.00091 0.01110 0.00288 0.01429 55 1PZ 0.00503 -0.00268 -0.01918 -0.00465 -0.04997 56 18 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01395 57 19 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00572 0.87189 13 4 C 1S 0.46475 -0.02165 1.08698 14 1PX 0.13881 -0.12733 -0.01383 0.99504 15 1PY -0.61288 0.04381 -0.01132 -0.00746 0.97831 16 1PZ 0.09141 0.34322 0.01260 -0.04875 0.00803 17 5 C 1S -0.00963 -0.00363 0.27547 -0.39482 0.11904 18 1PX -0.02284 -0.00172 0.40866 -0.40591 0.16320 19 1PY 0.01664 0.00877 -0.14108 0.17547 0.03806 20 1PZ -0.00921 -0.01207 0.22376 -0.37796 0.08627 21 6 C 1S -0.00077 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00266 0.05821 -0.01680 0.00760 -0.01448 23 1PY -0.02150 -0.00840 -0.00538 0.01116 0.00448 24 1PZ -0.00701 -0.10301 -0.01016 0.02695 -0.01133 25 7 H 1S 0.01160 0.04286 -0.01459 0.00768 0.01758 26 8 H 1S -0.04609 -0.02876 0.00585 -0.00546 -0.00079 27 9 H 1S 0.00345 0.01276 0.04010 0.01193 -0.05780 28 10 C 1S -0.14871 0.11805 -0.01347 -0.00571 0.01774 29 1PX 0.23877 -0.51905 0.01635 -0.00249 -0.03189 30 1PY 0.05936 -0.02928 -0.02584 0.00265 0.03148 31 1PZ 0.02541 0.54204 -0.00013 0.01906 -0.00559 32 11 C 1S -0.01085 -0.01442 0.31522 0.34709 0.33930 33 1PX 0.02209 -0.04412 -0.35067 -0.04609 -0.37978 34 1PY 0.01626 0.01851 -0.35372 -0.40482 -0.22688 35 1PZ -0.01711 0.05236 -0.11065 -0.36944 -0.07643 36 12 H 1S 0.05804 -0.00043 -0.01692 0.02679 0.00002 37 13 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01786 38 14 H 1S 0.06802 0.00625 -0.01222 -0.01810 -0.00818 39 15 S 1S -0.00690 0.08096 -0.00045 -0.00495 0.00349 40 1PX -0.00567 0.03290 0.00314 0.03335 0.00256 41 1PY 0.00482 -0.01014 0.00534 0.06315 -0.00590 42 1PZ 0.01121 -0.09946 -0.00280 -0.04864 0.00815 43 1D 0 -0.00205 0.02831 0.00031 -0.00072 0.00236 44 1D+1 -0.00228 0.01621 0.00027 0.00907 -0.00258 45 1D-1 -0.00355 0.03201 -0.00044 -0.01135 0.00197 46 1D+2 0.00022 -0.00272 -0.00299 -0.01282 -0.00141 47 1D-2 -0.00177 0.01131 0.00293 -0.00678 0.00463 48 16 O 1S -0.00200 0.00705 -0.00130 -0.03018 0.00658 49 1PX 0.00576 -0.08111 0.00839 0.01025 -0.00013 50 1PY -0.00239 0.02262 0.00747 -0.00632 0.00745 51 1PZ -0.01371 0.12227 -0.00100 -0.02387 0.00517 52 17 O 1S 0.00105 -0.00947 0.00018 0.00233 -0.00203 53 1PX 0.00160 -0.00373 -0.00153 -0.02390 0.00525 54 1PY 0.00033 -0.02322 -0.00202 -0.02954 -0.00093 55 1PZ -0.01088 0.09541 0.00028 0.02536 -0.00129 56 18 H 1S -0.01750 -0.02007 -0.01392 -0.01194 -0.02411 57 19 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 16 17 18 19 20 16 1PZ 1.08218 17 5 C 1S -0.22019 1.10996 18 1PX -0.40139 -0.00840 0.96136 19 1PY 0.09701 0.06828 -0.01266 1.05514 20 1PZ 0.13233 -0.00672 0.00563 -0.00504 0.94334 21 6 C 1S 0.00454 0.31372 -0.31872 -0.35390 -0.16197 22 1PX 0.03158 0.33561 -0.03065 -0.32931 -0.46637 23 1PY 0.00796 0.33894 -0.32724 -0.22901 -0.16837 24 1PZ -0.03188 0.17326 -0.46866 -0.16640 0.64890 25 7 H 1S -0.02795 0.00436 0.00361 -0.00290 0.00742 26 8 H 1S -0.00375 0.03964 -0.03434 -0.03880 -0.01774 27 9 H 1S 0.01000 0.00865 0.00228 -0.00356 0.00045 28 10 C 1S -0.00493 0.01972 0.03068 -0.01139 0.00673 29 1PX 0.02560 -0.03155 -0.02784 0.01580 -0.05164 30 1PY 0.00480 0.01060 0.01933 -0.00364 -0.00581 31 1PZ -0.04578 -0.00118 -0.02719 0.00031 0.05053 32 11 C 1S 0.10119 -0.01892 -0.00664 -0.01133 -0.01187 33 1PX -0.46165 0.02094 0.02552 -0.00896 -0.01918 34 1PY -0.01859 -0.00712 0.00384 -0.00565 0.01953 35 1PZ 0.56400 0.01320 -0.00920 -0.00501 0.04313 36 12 H 1S 0.01404 0.56937 -0.14346 0.78273 -0.07467 37 13 H 1S -0.03537 -0.01779 0.00424 0.01425 0.00138 38 14 H 1S -0.01444 -0.01832 -0.01957 0.00815 -0.00378 39 15 S 1S 0.01327 0.00225 -0.00701 -0.00106 0.02187 40 1PX -0.05996 -0.00210 -0.00214 0.00129 -0.00410 41 1PY -0.10716 -0.00003 0.00342 0.00033 -0.00862 42 1PZ 0.09292 -0.00213 0.00706 0.00002 -0.01968 43 1D 0 0.00235 0.00044 -0.00316 -0.00005 0.00749 44 1D+1 -0.01888 0.00038 0.00043 -0.00013 0.00042 45 1D-1 0.01967 0.00065 -0.00301 -0.00029 0.00861 46 1D+2 0.01959 0.00112 -0.00079 -0.00046 0.00542 47 1D-2 0.01793 -0.00042 -0.00277 0.00022 0.00397 48 16 O 1S 0.05917 0.00088 -0.00226 -0.00061 0.00890 49 1PX -0.02291 -0.00588 0.00891 0.00275 -0.03818 50 1PY 0.02027 -0.00018 -0.00364 0.00030 0.00696 51 1PZ 0.04776 0.00503 -0.01359 -0.00153 0.04360 52 17 O 1S -0.00448 0.00037 0.00119 -0.00015 -0.00110 53 1PX 0.04479 -0.00054 -0.00365 0.00003 0.00594 54 1PY 0.05039 0.00028 -0.00055 -0.00028 0.00290 55 1PZ -0.04869 0.00137 -0.00592 -0.00022 0.01558 56 18 H 1S -0.00599 0.05164 0.06511 -0.01257 0.02043 57 19 H 1S 0.00889 -0.00591 -0.00926 0.00446 -0.00346 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06684 23 1PY 0.01327 -0.01783 0.98727 24 1PZ -0.03206 0.00196 -0.01007 1.06148 25 7 H 1S -0.00204 -0.00702 0.00241 0.01098 0.82143 26 8 H 1S -0.01998 -0.00604 0.02576 -0.00274 0.01036 27 9 H 1S 0.04762 0.01754 -0.07091 0.00733 0.00380 28 10 C 1S 0.00416 0.00139 0.00036 0.00105 0.55013 29 1PX -0.00683 0.00450 0.00266 -0.01218 0.45201 30 1PY 0.00385 0.00327 -0.00125 -0.00159 0.46116 31 1PZ -0.00304 -0.01423 0.00056 0.02278 0.47586 32 11 C 1S 0.02354 0.01660 0.02233 0.02478 0.00272 33 1PX -0.02281 -0.06895 -0.02364 0.08819 0.01559 34 1PY -0.01521 0.00301 -0.01585 -0.04645 -0.01664 35 1PZ -0.00741 0.07023 -0.00561 -0.15376 -0.01261 36 12 H 1S -0.01842 -0.01466 -0.01098 -0.00789 -0.00294 37 13 H 1S 0.57190 -0.68602 0.20659 -0.34803 0.00082 38 14 H 1S 0.00406 0.00404 0.00159 0.00334 -0.00043 39 15 S 1S -0.00020 0.00348 0.00037 -0.00738 0.00038 40 1PX 0.00012 -0.01493 -0.00020 0.03000 -0.00780 41 1PY 0.00004 -0.02064 -0.00066 0.04099 0.00676 42 1PZ 0.00052 0.02221 0.00115 -0.04183 0.06631 43 1D 0 -0.00007 -0.00025 0.00009 0.00036 0.00875 44 1D+1 -0.00014 -0.00416 -0.00026 0.00770 -0.01164 45 1D-1 -0.00002 0.00333 0.00008 -0.00692 -0.00953 46 1D+2 -0.00009 0.00373 -0.00015 -0.00787 0.00067 47 1D-2 0.00021 0.00368 0.00037 -0.00663 -0.00096 48 16 O 1S 0.00019 0.01034 0.00044 -0.02028 -0.00353 49 1PX 0.00069 -0.00620 0.00024 0.01407 0.01256 50 1PY 0.00040 0.00354 0.00040 -0.00629 0.00382 51 1PZ -0.00038 0.00665 -0.00011 -0.01520 -0.03785 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00003 53 1PX -0.00010 0.01045 0.00068 -0.02032 0.00953 54 1PY -0.00008 0.01071 0.00008 -0.02150 -0.00263 55 1PZ -0.00018 -0.01219 -0.00050 0.02310 -0.02634 56 18 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.04286 57 19 H 1S -0.00131 -0.00104 -0.00156 -0.00063 0.01839 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S -0.01474 0.83942 28 10 C 1S -0.00759 -0.01000 1.12853 29 1PX 0.01229 0.01205 0.06683 1.08292 30 1PY -0.00105 -0.00586 -0.01290 0.03998 1.17445 31 1PZ 0.00396 -0.00368 -0.00977 -0.03890 0.00713 32 11 C 1S 0.00550 -0.00654 -0.02337 -0.01417 -0.02088 33 1PX -0.00661 0.00778 -0.03055 -0.09526 -0.04448 34 1PY -0.00398 0.00674 0.01840 0.03108 0.01605 35 1PZ 0.00052 -0.00233 0.02293 0.10864 0.04718 36 12 H 1S -0.01430 0.01116 -0.00775 0.01133 -0.00586 37 13 H 1S -0.01126 -0.01187 0.00514 -0.00773 0.00118 38 14 H 1S -0.00081 0.00930 0.00842 0.00564 0.00552 39 15 S 1S 0.00057 -0.00061 0.00962 0.04400 0.02681 40 1PX -0.00078 -0.00107 -0.06331 -0.09442 -0.06355 41 1PY -0.00089 0.00017 -0.04584 -0.09155 -0.02125 42 1PZ 0.00190 0.00151 0.09605 0.17309 0.09988 43 1D 0 0.00021 -0.00021 -0.00085 0.00667 0.00883 44 1D+1 -0.00030 -0.00025 -0.02118 -0.03376 -0.02328 45 1D-1 0.00008 -0.00053 -0.01117 -0.01285 -0.00346 46 1D+2 -0.00004 0.00000 0.00798 0.01002 0.01664 47 1D-2 0.00021 -0.00017 0.01162 0.02495 0.01051 48 16 O 1S 0.00041 -0.00046 0.00576 0.01833 0.00155 49 1PX -0.00061 0.00116 0.01794 0.01105 0.00045 50 1PY 0.00003 -0.00015 0.01488 0.02992 0.02561 51 1PZ -0.00014 -0.00226 -0.03517 -0.03473 -0.02295 52 17 O 1S -0.00019 0.00014 -0.00024 -0.00368 0.00190 53 1PX 0.00114 0.00025 0.02977 0.05041 0.02361 54 1PY 0.00021 0.00007 0.02017 0.02668 0.00497 55 1PZ -0.00103 -0.00146 -0.05176 -0.06766 -0.04616 56 18 H 1S 0.00041 -0.00247 0.00305 -0.00265 0.01361 57 19 H 1S -0.00414 0.01838 0.54951 0.16712 -0.79244 31 32 33 34 35 31 1PZ 1.15754 32 11 C 1S 0.01117 1.13749 33 1PX 0.13513 0.02482 0.96651 34 1PY -0.05909 0.04821 -0.02250 1.06762 35 1PZ -0.22856 0.03906 0.13258 -0.06526 0.91758 36 12 H 1S 0.00075 -0.01189 0.00805 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 0.00744 0.00555 0.00347 38 14 H 1S 0.00087 0.55478 -0.11457 0.77334 -0.22025 39 15 S 1S -0.07133 0.01087 0.05903 -0.02218 -0.08670 40 1PX 0.18033 0.00327 0.00486 -0.00301 -0.00868 41 1PY 0.14917 0.02827 0.01468 -0.00230 -0.00492 42 1PZ -0.21181 -0.02221 -0.06381 0.02528 0.05774 43 1D 0 0.01041 0.00168 0.02178 -0.01061 -0.03033 44 1D+1 0.04190 0.00390 0.00341 -0.00065 0.00277 45 1D-1 0.00934 -0.00314 0.01664 -0.00768 -0.03187 46 1D+2 -0.02839 -0.00206 0.00993 -0.00413 -0.01049 47 1D-2 -0.04110 -0.00208 0.01254 -0.00754 -0.02401 48 16 O 1S -0.03310 -0.00929 0.02941 -0.01447 -0.04739 49 1PX -0.01858 -0.03924 -0.11969 0.05405 0.16398 50 1PY -0.04545 0.02072 0.07001 -0.01283 -0.08651 51 1PZ 0.00747 0.02595 0.15464 -0.06282 -0.20571 52 17 O 1S -0.00690 0.00165 -0.00293 0.00132 0.00813 53 1PX -0.05406 -0.00516 0.00614 -0.00188 -0.01965 54 1PY -0.06215 -0.00991 -0.00809 0.00192 0.00763 55 1PZ 0.08037 0.00805 0.04006 -0.01701 -0.05010 56 18 H 1S 0.00393 0.55932 0.61350 -0.16695 0.49687 57 19 H 1S -0.00503 0.00983 0.01074 -0.00590 -0.00547 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S -0.01429 0.84551 38 14 H 1S 0.01977 -0.00373 0.85224 39 15 S 1S -0.00058 0.00056 0.00534 1.88048 40 1PX 0.00020 -0.00063 -0.00481 -0.14691 0.80206 41 1PY 0.00096 -0.00021 0.01379 -0.16450 0.06078 42 1PZ -0.00094 -0.00068 0.00758 -0.15671 0.03567 43 1D 0 -0.00021 0.00006 -0.00337 0.09422 -0.07394 44 1D+1 0.00020 0.00016 -0.00051 -0.02704 0.06193 45 1D-1 -0.00035 0.00020 -0.00066 0.03318 -0.02103 46 1D+2 -0.00003 0.00031 -0.00228 -0.00508 0.07134 47 1D-2 -0.00038 -0.00016 -0.00414 0.15346 -0.05438 48 16 O 1S -0.00051 0.00020 0.00147 0.05191 -0.10924 49 1PX -0.00018 -0.00140 -0.00822 0.13725 0.39214 50 1PY -0.00042 -0.00012 0.00552 -0.14130 0.29699 51 1PZ -0.00091 0.00113 0.00529 0.03051 -0.02152 52 17 O 1S 0.00015 0.00011 0.00079 0.06716 0.32790 53 1PX -0.00049 -0.00014 0.00047 -0.14882 -0.46150 54 1PY -0.00002 0.00020 -0.00377 0.13384 0.38061 55 1PZ 0.00001 0.00037 -0.00341 -0.00657 -0.37165 56 18 H 1S 0.00435 0.01087 -0.00802 0.00506 0.00539 57 19 H 1S 0.00903 -0.00016 0.00396 0.00029 -0.00339 41 42 43 44 45 41 1PY 0.82767 42 1PZ 0.03405 0.81828 43 1D 0 -0.08245 -0.02218 0.07276 44 1D+1 0.01709 0.05476 -0.00432 0.05373 45 1D-1 0.01221 0.01417 0.00920 -0.03958 0.04770 46 1D+2 -0.06764 0.01418 0.00036 0.01440 0.00165 47 1D-2 -0.06059 -0.07140 0.11012 -0.02985 0.03320 48 16 O 1S 0.32590 0.03453 -0.06598 0.00550 -0.01075 49 1PX 0.41337 0.00042 0.00843 -0.04430 0.01401 50 1PY -0.57092 -0.13786 0.20344 -0.01432 0.01298 51 1PZ -0.04525 0.57906 0.00848 -0.15397 0.23786 52 17 O 1S -0.10309 0.11867 -0.05295 0.04552 -0.02385 53 1PX 0.24995 -0.42649 0.12550 -0.17343 0.13327 54 1PY 0.42836 0.15145 0.04255 0.07158 0.02735 55 1PZ 0.08184 0.46777 0.19194 0.16061 -0.09075 56 18 H 1S 0.03018 -0.01892 0.00078 0.00524 -0.00656 57 19 H 1S -0.01820 0.00549 -0.00590 0.00117 -0.00449 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00363 0.20284 48 16 O 1S -0.05013 -0.09103 1.88482 49 1PX -0.27387 0.13280 -0.08249 1.62247 50 1PY 0.06460 0.35162 0.21816 0.14141 1.50554 51 1PZ -0.01056 0.05028 -0.01630 0.05334 0.01901 52 17 O 1S 0.04775 -0.08510 0.04256 -0.06757 -0.07506 53 1PX -0.03626 0.30141 -0.06491 0.06188 0.06697 54 1PY 0.27648 0.17056 -0.07695 -0.26400 0.10468 55 1PZ -0.09567 0.17810 -0.05421 0.08064 0.11879 56 18 H 1S -0.00331 -0.00361 -0.00457 0.00091 0.01002 57 19 H 1S -0.00687 -0.00008 0.00502 0.00717 -0.01423 51 52 53 54 55 51 1PZ 1.62596 52 17 O 1S -0.04426 1.87490 53 1PX 0.16091 0.23092 1.49498 54 1PY -0.05427 -0.09832 0.12709 1.62548 55 1PZ -0.22086 0.07406 -0.02044 0.02688 1.63780 56 18 H 1S 0.01232 0.00240 -0.01062 -0.00881 0.01090 57 19 H 1S -0.00059 0.00019 0.00190 0.00630 -0.00007 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00051 0.82331 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99900 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01335 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05535 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00000 0.87189 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99504 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97831 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08218 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96136 19 1PY 0.00000 0.00000 0.00000 1.05514 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94334 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06684 23 1PY 0.00000 0.00000 0.98727 24 1PZ 0.00000 0.00000 0.00000 1.06148 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82143 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S 0.00000 0.83942 28 10 C 1S 0.00000 0.00000 1.12853 29 1PX 0.00000 0.00000 0.00000 1.08292 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17445 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.15754 32 11 C 1S 0.00000 1.13749 33 1PX 0.00000 0.00000 0.96651 34 1PY 0.00000 0.00000 0.00000 1.06762 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91758 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85224 39 15 S 1S 0.00000 0.00000 0.00000 1.88048 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80206 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82767 42 1PZ 0.00000 0.81828 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05373 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62247 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62596 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49498 54 1PY 0.00000 0.00000 0.00000 1.62548 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63780 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 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94546 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08218 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06148 25 7 H 1S 0.82143 26 8 H 1S 0.85873 27 9 H 1S 0.83942 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17445 31 1PZ 1.15754 32 11 C 1S 1.13749 33 1PX 0.96651 34 1PY 1.06762 35 1PZ 0.91758 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85224 39 15 S 1S 1.88048 40 1PX 0.80206 41 1PY 0.82767 42 1PZ 0.81828 43 1D 0 0.07276 44 1D+1 0.05373 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20284 48 16 O 1S 1.88482 49 1PX 1.62247 50 1PY 1.50554 51 1PZ 1.62596 52 17 O 1S 1.87490 53 1PX 1.49498 54 1PY 1.62548 55 1PZ 1.63780 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821426 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543432 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801862 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638793 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852405 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055115 2 C -0.259782 3 C 0.204490 4 C -0.142517 5 C -0.069793 6 C -0.221128 7 H 0.178574 8 H 0.141274 9 H 0.160585 10 C -0.543432 11 C -0.089200 12 H 0.143324 13 H 0.154485 14 H 0.147765 15 S 1.198138 16 O -0.638793 17 O -0.633157 18 H 0.147595 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142517 5 C 0.073531 6 C -0.066643 10 C -0.188170 11 C 0.206159 15 S 1.198138 16 O -0.638793 17 O -0.633157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3798 Tot= 2.9000 N-N= 3.373134658933D+02 E-N=-6.031437224805D+02 KE=-3.430468286646D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903624 2 O -1.101676 -1.079821 3 O -1.080570 -0.893094 4 O -1.018450 -1.014053 5 O -0.992433 -1.003334 6 O -0.905683 -0.908852 7 O -0.848905 -0.859792 8 O -0.775894 -0.777237 9 O -0.747675 -0.660441 10 O -0.716777 -0.679377 11 O -0.636858 -0.621373 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420803 16 O -0.540176 -0.425691 17 O -0.531518 -0.525534 18 O -0.518629 -0.427121 19 O -0.513118 -0.530807 20 O -0.496815 -0.469520 21 O -0.481659 -0.445769 22 O -0.457804 -0.442639 23 O -0.443669 -0.332504 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401416 -0.384037 27 O -0.380392 -0.366198 28 O -0.343878 -0.288710 29 O -0.312835 -0.335546 30 V -0.038822 -0.289052 31 V -0.013122 -0.177981 32 V 0.022817 -0.163546 33 V 0.030635 -0.238996 34 V 0.040735 -0.195673 35 V 0.088665 -0.205881 36 V 0.100919 -0.068865 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179587 -0.216206 42 V 0.185506 -0.207824 43 V 0.189864 -0.214368 44 V 0.203150 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244564 47 V 0.210879 -0.255901 48 V 0.212360 -0.238425 49 V 0.219696 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234452 -0.256046 53 V 0.279223 -0.063806 54 V 0.288624 -0.119637 55 V 0.294518 -0.095717 56 V 0.299863 -0.102748 57 V 0.331070 -0.035812 Total kinetic energy from orbitals=-3.430468286646D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.7135220458 ,-1.147586107,-0.4575634384|C,-1.5639617771,-1.5569046447,0.129782736| C,-0.5889169673,-0.6024059147,0.6523361794|C,-0.8915568065,0.817907996 7,0.5076600684|C,-2.1323338736,1.1926680665,-0.161570893|C,-3.00714526 49,0.2619714322,-0.6113382801|H,1.2338961344,-0.4530608287,1.807986274 2|H,-3.4483089978,-1.8610374886,-0.8310973225|H,-1.3340605876,-2.61477 6713,0.2503153945|C,0.6246493691,-1.0346340196,1.1239046424|C,0.032164 3096,1.7723926744,0.8453889603|H,-2.331121003,2.2590129875,-0.27508644 31|H,-3.9410612788,0.5381002114,-1.0956718232|H,-0.077288449,2.8096617 431,0.5509865423|S,1.9882440232,-0.1678101336,-0.5812617824|O,1.460527 7252,1.1864785157,-0.5448150793|O,3.2569891378,-0.6448410335,-0.132344 7967|H,0.8516910341,1.6058182151,1.534957065|H,0.8846643178,-2.0851349 592,1.1529829962||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMS D=3.895e-009|RMSF=2.110e-006|Dipole=-1.1088665,0.2162565,-0.1593235|PG =C01 [X(C8H8O2S1)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:47:29 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_berny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7135220458,-1.147586107,-0.4575634384 C,0,-1.5639617771,-1.5569046447,0.129782736 C,0,-0.5889169673,-0.6024059147,0.6523361794 C,0,-0.8915568065,0.8179079967,0.5076600684 C,0,-2.1323338736,1.1926680665,-0.161570893 C,0,-3.0071452649,0.2619714322,-0.6113382801 H,0,1.2338961344,-0.4530608287,1.8079862742 H,0,-3.4483089978,-1.8610374886,-0.8310973225 H,0,-1.3340605876,-2.614776713,0.2503153945 C,0,0.6246493691,-1.0346340196,1.1239046424 C,0,0.0321643096,1.7723926744,0.8453889603 H,0,-2.331121003,2.2590129875,-0.2750864431 H,0,-3.9410612788,0.5381002114,-1.0956718232 H,0,-0.077288449,2.8096617431,0.5509865423 S,0,1.9882440232,-0.1678101336,-0.5812617824 O,0,1.4605277252,1.1864785157,-0.5448150793 O,0,3.2569891378,-0.6448410335,-0.1323447967 H,0,0.8516910341,1.6058182151,1.534957065 H,0,0.8846643178,-2.0851349592,1.1529829962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.2073 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5121 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4942 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6119 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9032 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9937 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8322 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6108 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1095 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8588 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0094 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0665 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3443 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 128.7425 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.9388 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 107.4996 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1534 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8967 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2778 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6107 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7704 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5748 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5962 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4559 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5228 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8077 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1782 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1308 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2397 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -158.8371 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -1.9239 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 28.4323 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) -174.6545 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6934 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9459 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0966 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5428 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.377 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.8161 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) -22.5913 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -5.8158 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3767 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 165.2159 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9451 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3881 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6367 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 179.4826 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -104.3173 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -76.3254 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 -2.713522 -1.147586 -0.457563 2 6 0 -1.563962 -1.556905 0.129783 3 6 0 -0.588917 -0.602406 0.652336 4 6 0 -0.891557 0.817908 0.507660 5 6 0 -2.132334 1.192668 -0.161571 6 6 0 -3.007145 0.261971 -0.611338 7 1 0 1.233896 -0.453061 1.807986 8 1 0 -3.448309 -1.861037 -0.831097 9 1 0 -1.334061 -2.614777 0.250315 10 6 0 0.624649 -1.034634 1.123905 11 6 0 0.032164 1.772393 0.845389 12 1 0 -2.331121 2.259013 -0.275086 13 1 0 -3.941061 0.538100 -1.095672 14 1 0 -0.077288 2.809662 0.550987 15 16 0 1.988244 -0.167810 -0.581262 16 8 0 1.460528 1.186479 -0.544815 17 8 0 3.256989 -0.644841 -0.132345 18 1 0 0.851691 1.605818 1.534957 19 1 0 0.884664 -2.085135 1.152983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459388 0.000000 5 C 2.429440 2.822779 2.503372 1.458713 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 4.604041 3.444248 2.163441 2.797099 4.233094 8 H 1.090162 2.136949 3.458446 3.937766 3.391928 9 H 2.134632 1.089255 2.183231 3.470643 3.911972 10 C 3.695563 2.459891 1.371839 2.471953 3.770183 11 C 4.214588 3.760842 2.462251 1.370534 2.456644 12 H 3.432848 3.913270 3.476076 2.182160 1.090639 13 H 2.180728 3.397262 3.948817 3.456652 2.138340 14 H 4.860732 4.631902 3.451701 2.152207 2.710280 15 S 4.804359 3.879863 2.890051 3.232746 4.359610 16 O 4.783112 4.138692 2.972121 2.603046 3.613249 17 O 6.000460 4.913465 3.925369 4.445186 5.694040 18 H 4.925659 4.220511 2.780400 2.171418 3.457355 19 H 4.052136 2.705871 2.149552 3.463966 4.644817 6 7 8 9 10 6 C 0.000000 7 H 4.934656 0.000000 8 H 2.179469 5.556096 0.000000 9 H 3.437636 3.700508 2.491510 0.000000 10 C 4.228733 1.085070 4.592817 2.663936 0.000000 11 C 3.693349 2.706177 5.303406 4.633351 2.882362 12 H 2.135006 4.940029 4.304889 5.002400 4.641321 13 H 1.087670 6.016130 2.463466 4.306828 5.314671 14 H 4.052874 3.734249 5.923628 5.576236 3.949628 15 S 5.013934 2.521689 5.699609 4.209142 2.349120 16 O 4.562811 2.876652 5.784980 4.784506 2.901148 17 O 6.347529 2.809728 6.850432 5.010470 2.942671 18 H 4.615531 2.111779 6.008935 4.923539 2.681884 19 H 4.875235 1.792947 4.770896 2.453175 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660335 0.000000 13 H 4.591047 2.495357 0.000000 14 H 1.083780 2.462798 4.774957 0.000000 15 S 3.102574 4.963882 5.993295 3.796544 0.000000 16 O 2.077543 3.949644 5.468181 2.490057 1.453929 17 O 4.147105 6.299184 7.357940 4.849530 1.427865 18 H 1.083917 3.719303 5.570521 1.811199 2.985949 19 H 3.962561 5.590374 5.935102 5.024618 2.810983 16 17 18 19 16 O 0.000000 17 O 2.598295 0.000000 18 H 2.207256 3.691994 0.000000 19 H 3.730629 3.058503 3.710812 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 -2.718743 -1.139582 -0.451143 2 6 0 -1.565636 -1.555288 0.124650 3 6 0 -0.584673 -0.606410 0.646362 4 6 0 -0.885423 0.815483 0.513761 5 6 0 -2.130436 1.197383 -0.143460 6 6 0 -3.010568 0.271600 -0.592985 7 1 0 1.247132 -0.468762 1.789175 8 1 0 -3.457824 -1.848938 -0.824004 9 1 0 -1.337045 -2.614434 0.236154 10 6 0 0.631516 -1.044357 1.105740 11 6 0 0.042821 1.765728 0.851047 12 1 0 -2.327842 2.264890 -0.248124 13 1 0 -3.947538 0.552969 -1.068320 14 1 0 -0.066682 2.805224 0.564628 15 16 0 1.983995 -0.168576 -0.603697 16 8 0 1.459406 1.186503 -0.553934 17 8 0 3.255095 -0.651282 -0.167695 18 1 0 0.867186 1.592727 1.533226 19 1 0 0.889543 -2.095563 1.125618 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113194 0.6908271 0.5919210 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.137679709970 -2.153497293895 -0.852537172604 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 -2.958622499443 -2.939069013033 0.235553421678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.104871190340 -1.145948367298 1.221446304154 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 -1.673207127307 1.541040105155 0.970867150721 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 -4.025940136912 2.262726866111 -0.271099304983 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 -5.689149747185 0.513248936565 -1.120578473633 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 2.356738070194 -0.885832163459 3.381051334965 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 -6.534341216242 -3.493985831330 -1.557141576536 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 -2.526649340040 -4.940564024589 0.446265609597 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 1.193391882143 -1.973549375165 2.089546248953 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 0.080919434003 3.336741651418 1.608244820124 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 -4.398984300858 4.280021321110 -0.468886825737 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 -7.459766478321 1.044960148624 -2.018831952636 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 -0.126011170153 5.301105605877 1.066991954217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 3.749206781120 -0.318563357222 -1.140821593242 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.757876912248 2.242165810674 -1.046783985547 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 6.151238622910 -1.230744766801 -0.316896874128 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.638743305859 3.009818520206 2.897377028995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.680992920440 -3.960039271030 2.127108829960 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 337.3134658933 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: "\\icnas4.cc.ic.ac.uk\ps4615\Desktop\TS comp lab\Exercise 3 - diels alder\TS_berny_pm6.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) = -0.372777876055E-02 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -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 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29038 -0.16794 0.37551 -0.14892 2 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 3 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 5 2 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 6 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 7 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 9 3 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 10 1PX 0.02934 -0.04237 0.05035 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 12 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 13 4 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 14 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 15 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 16 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 17 5 C 1S 0.01234 0.31330 -0.14641 0.12576 0.39193 18 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 19 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 21 6 C 1S 0.00692 0.28446 -0.16343 0.35599 0.19452 22 1PX 0.00475 0.10052 -0.04689 0.03778 0.05233 23 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 24 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02718 25 7 H 1S 0.05519 0.06383 -0.00561 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 27 9 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 28 10 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 29 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 30 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 31 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 32 11 C 1S 0.03902 0.20250 0.00417 -0.35195 0.29784 33 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 34 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 35 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 36 12 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 37 13 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 38 14 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 39 15 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 40 1PX 0.15326 -0.15562 -0.28713 0.00746 0.03909 41 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 42 1PZ 0.11725 -0.01003 -0.05767 -0.04703 -0.01499 43 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 44 1D+1 0.02964 -0.01633 -0.02715 0.00320 0.00484 45 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 46 1D+2 0.00546 -0.02480 -0.07262 -0.01774 0.00298 47 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 48 16 O 1S 0.40301 0.17238 0.59204 0.15132 0.03338 49 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 50 1PY -0.21446 -0.04581 -0.17578 -0.05215 0.01445 51 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01549 52 17 O 1S 0.47654 -0.24410 -0.49696 -0.03440 0.04952 53 1PX -0.23623 0.07415 0.13656 0.01029 -0.00386 54 1PY 0.11710 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06827 0.03242 0.05100 -0.00947 -0.00913 56 18 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09022 57 19 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.30816 0.26575 0.10560 0.14540 -0.19176 2 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 3 1PY -0.16065 0.08741 0.17028 -0.11660 0.12763 4 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 5 2 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 6 1PX -0.17805 -0.11897 -0.02562 -0.16421 0.19339 7 1PY -0.03351 -0.05228 0.20079 -0.04617 0.03842 8 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 9 3 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09737 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00068 -0.07645 13 4 C 1S 0.10520 -0.20154 0.22711 0.13987 -0.15583 14 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 15 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 16 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 17 5 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 18 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 19 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 20 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25340 0.30967 0.09792 -0.16777 0.18873 22 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 23 1PY -0.20857 -0.13698 -0.22855 -0.06904 0.10495 24 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 25 7 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 26 8 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 27 9 H 1S 0.11189 -0.08051 -0.25494 -0.02145 0.06552 28 10 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 29 1PX 0.03948 0.09166 -0.07834 0.16432 -0.11444 30 1PY 0.00042 0.01058 0.15468 0.00906 0.03072 31 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 32 11 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 33 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 34 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06185 37 13 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 38 14 H 1S 0.17366 0.12867 -0.17567 -0.08341 0.13065 39 15 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 40 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 41 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 42 1PZ -0.01789 0.06678 -0.02189 0.00018 -0.04346 43 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 44 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 48 16 O 1S 0.05049 -0.04618 -0.03666 -0.41146 -0.30344 49 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 50 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 51 1PZ 0.03222 0.06666 -0.02039 -0.03959 0.01664 52 17 O 1S 0.06760 -0.04543 0.00983 -0.41214 -0.29641 53 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 54 1PY 0.00846 -0.01254 0.00731 0.05161 0.06851 55 1PZ -0.00957 0.02528 -0.01153 -0.04633 -0.07746 56 18 H 1S 0.16103 0.18875 -0.07484 -0.11663 0.17107 57 19 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S -0.03270 -0.03113 -0.18268 -0.00426 -0.02843 2 1PX 0.27514 0.12695 0.10996 0.00961 -0.16906 3 1PY 0.18980 -0.27660 0.12773 -0.00344 -0.10030 4 1PZ 0.14157 0.06505 0.05645 0.09733 -0.02892 5 2 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 6 1PX -0.12527 -0.20475 0.06595 -0.09702 0.06561 7 1PY 0.25009 -0.18301 -0.20866 -0.02375 -0.07551 8 1PZ -0.05740 -0.09876 0.03373 0.08254 0.11039 9 3 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03514 10 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17247 11 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 12 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 13 4 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 14 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14035 15 1PY -0.14140 -0.20249 0.13187 0.00399 -0.14856 16 1PZ -0.05575 0.10835 0.04903 0.23939 0.02316 17 5 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 18 1PX -0.00479 -0.25131 0.03362 -0.08452 0.05737 19 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 20 1PZ -0.00071 -0.12404 0.01628 0.08626 0.08612 21 6 C 1S -0.04182 -0.02305 0.19246 0.01159 -0.01725 22 1PX 0.32491 0.00224 -0.13981 0.00303 -0.14042 23 1PY -0.04231 0.31659 0.03663 0.02910 0.02780 24 1PZ 0.16630 0.00449 -0.07113 0.09384 -0.02215 25 7 H 1S 0.18726 0.13681 0.10474 0.11333 0.08602 26 8 H 1S -0.25362 0.03098 -0.21560 -0.02956 0.12422 27 9 H 1S -0.17874 0.11332 0.24418 0.01020 0.07231 28 10 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 29 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 30 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 31 1PZ 0.12400 0.06829 0.11835 0.26246 0.15587 32 11 C 1S 0.05904 -0.05715 -0.02329 0.05253 -0.03550 33 1PX 0.23428 0.18033 -0.20857 -0.08216 0.13001 34 1PY 0.11899 -0.26778 -0.27719 0.01641 0.03433 35 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 36 12 H 1S -0.17838 0.10808 -0.25044 -0.03103 0.00010 37 13 H 1S -0.25656 0.03840 0.20746 -0.01933 0.09041 38 14 H 1S 0.06890 -0.22918 -0.17240 -0.00515 -0.01022 39 15 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 40 1PX -0.01563 -0.05018 -0.02915 0.20605 0.31407 41 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12387 42 1PZ 0.10653 0.12519 0.02459 -0.27362 0.02471 43 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 44 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 45 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00240 46 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 47 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 48 16 O 1S 0.01704 -0.02839 0.01984 -0.12515 0.22132 49 1PX -0.02629 -0.04997 -0.03852 0.42058 0.07966 50 1PY 0.04988 -0.03385 -0.02351 -0.08984 0.47030 51 1PZ 0.11510 0.14721 -0.01703 -0.27909 0.06446 52 17 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31547 53 1PX -0.04657 0.01052 0.00254 0.27861 -0.38458 54 1PY -0.00607 -0.00708 -0.03693 0.20125 0.17812 55 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19006 56 18 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08499 57 19 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00802 2 1PX -0.20297 0.22864 0.12255 0.10158 -0.11273 3 1PY 0.01518 0.07472 0.17680 -0.02854 0.30333 4 1PZ -0.07565 0.13371 0.05224 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 6 1PX 0.19068 -0.11511 -0.05735 -0.08158 0.08318 7 1PY -0.00742 0.43538 -0.00569 -0.11336 -0.10031 8 1PZ 0.12515 -0.02584 -0.03867 -0.04606 0.21008 9 3 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19947 -0.19945 0.21622 0.09595 -0.00942 11 1PY -0.03161 -0.01130 -0.16548 0.11223 -0.15913 12 1PZ -0.06471 -0.05142 0.09517 0.05435 0.16815 13 4 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 14 1PX -0.20673 0.13896 0.14176 -0.08177 -0.13449 15 1PY -0.06149 0.03759 0.26099 -0.05180 0.17110 16 1PZ -0.04431 0.09127 0.04453 -0.11530 0.11269 17 5 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 18 1PX 0.15981 -0.05983 -0.04457 0.07654 0.06094 19 1PY 0.09068 0.44764 -0.00646 -0.10644 0.13167 20 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19123 21 6 C 1S -0.02296 -0.03169 0.03747 0.05232 0.02149 22 1PX -0.17133 -0.28856 0.16329 -0.09456 -0.01679 23 1PY -0.10717 -0.03476 -0.10608 0.05676 -0.30626 24 1PZ -0.05838 -0.13635 0.06926 -0.07941 0.14963 25 7 H 1S 0.08132 0.12169 -0.09433 0.22143 0.17229 26 8 H 1S 0.10237 -0.16876 -0.14376 -0.08175 -0.11741 27 9 H 1S 0.05577 -0.28768 -0.01042 0.08342 0.13059 28 10 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 29 1PX 0.14350 0.15049 -0.23129 0.02179 -0.04190 30 1PY 0.00275 0.00558 0.08241 0.42867 0.35496 31 1PZ 0.06614 0.12164 -0.08427 0.12040 0.14598 32 11 C 1S -0.02898 -0.02076 -0.01275 -0.02966 -0.03302 33 1PX 0.12096 -0.11885 -0.16012 -0.17490 0.02599 34 1PY 0.07115 -0.04013 -0.19326 0.42928 -0.11922 35 1PZ 0.10512 -0.05702 -0.09982 -0.26520 0.13861 36 12 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 37 13 H 1S 0.09388 0.19810 -0.12680 0.12679 -0.08608 38 14 H 1S 0.00426 -0.01014 -0.11654 0.35519 -0.13454 39 15 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 40 1PX -0.06160 0.02729 0.21435 0.00940 -0.10208 41 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 42 1PZ 0.34476 0.01218 0.26330 0.04897 -0.03995 43 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 44 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 45 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 46 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 47 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05732 48 16 O 1S -0.16460 0.02513 0.01463 -0.00379 0.05782 49 1PX 0.19835 0.01107 0.20882 0.02430 -0.17636 50 1PY -0.20190 0.03693 0.17314 0.03484 -0.02626 51 1PZ 0.33168 -0.03087 0.28030 -0.05413 -0.05885 52 17 O 1S 0.08896 -0.02425 -0.14029 -0.00534 0.01099 53 1PX 0.13387 -0.03733 -0.13286 -0.00414 -0.10335 54 1PY 0.13588 0.01141 0.36538 0.06507 -0.26202 55 1PZ 0.40531 0.00889 0.15482 0.07315 -0.04533 56 18 H 1S 0.11010 -0.09510 -0.11410 -0.27053 0.09135 57 19 H 1S -0.00236 0.02402 -0.09943 -0.26708 -0.26889 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.00769 0.02965 0.00486 0.01692 -0.00621 2 1PX -0.10787 -0.27343 0.08999 -0.02539 0.01671 3 1PY -0.15890 -0.04003 0.02182 0.30215 -0.04344 4 1PZ 0.29496 -0.12311 -0.25727 0.06161 0.02579 5 2 C 1S -0.04255 0.00915 0.00406 -0.02363 0.00199 6 1PX -0.21459 0.27124 0.14792 -0.06146 -0.02132 7 1PY 0.06246 0.09368 -0.01143 -0.31830 0.04193 8 1PZ 0.22204 0.18788 -0.20586 0.01903 -0.00896 9 3 C 1S 0.03790 0.05386 0.01220 0.00549 -0.01499 10 1PX -0.07127 -0.27059 0.02493 0.03324 0.02916 11 1PY 0.00985 -0.07301 0.01604 0.36165 -0.06487 12 1PZ 0.21221 -0.05705 -0.09281 0.02028 -0.01197 13 4 C 1S 0.01852 -0.06403 0.00564 0.01659 -0.00821 14 1PX -0.05925 0.29425 0.00135 0.14400 -0.08593 15 1PY 0.00131 0.02057 0.00608 -0.33078 0.04517 16 1PZ 0.28381 0.05596 0.14445 0.07578 -0.03826 17 5 C 1S -0.03160 -0.00257 -0.00446 -0.01520 0.01768 18 1PX -0.24010 -0.26188 -0.01334 -0.13259 0.06614 19 1PY -0.11453 -0.01797 0.01552 0.26987 -0.04048 20 1PZ 0.21769 -0.21428 -0.10057 -0.01810 0.06281 21 6 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 22 1PX -0.11175 0.29577 0.13531 0.05913 -0.06691 23 1PY 0.17379 0.04823 -0.01373 -0.28567 0.03161 24 1PZ 0.30564 0.09931 -0.15155 0.10406 -0.00096 25 7 H 1S -0.14480 0.18614 0.01170 -0.11212 -0.00504 26 8 H 1S 0.06463 0.23266 0.01421 -0.16633 0.00339 27 9 H 1S -0.08621 -0.00694 0.01874 0.24478 -0.03939 28 10 C 1S -0.02392 -0.05174 -0.01365 -0.02078 0.00823 29 1PX -0.10969 0.19439 0.05714 0.05883 -0.03010 30 1PY -0.16206 0.06820 0.04880 -0.19294 0.01685 31 1PZ -0.03709 0.22955 -0.06881 -0.07025 -0.02705 32 11 C 1S 0.01492 0.04254 0.02820 -0.02434 0.01001 33 1PX -0.19530 -0.17646 -0.12804 0.02841 0.08276 34 1PY 0.11367 -0.04570 0.02183 0.15769 -0.05382 35 1PZ 0.01102 -0.19486 0.22475 -0.05623 0.10286 36 12 H 1S -0.08706 0.04106 0.02035 0.25063 -0.04259 37 13 H 1S 0.00459 -0.25185 -0.04456 -0.13508 0.05479 38 14 H 1S 0.10337 0.04802 -0.00537 0.13765 -0.06912 39 15 S 1S 0.00298 -0.01126 -0.01793 0.00771 0.00309 40 1PX -0.09534 0.01158 -0.00025 -0.00712 -0.04668 41 1PY -0.09190 0.04026 -0.07109 0.02439 0.05022 42 1PZ 0.17106 -0.00184 0.05476 0.00541 -0.01194 43 1D 0 0.00790 0.00360 0.03117 0.01096 0.03933 44 1D+1 0.03647 0.01697 0.06055 0.02049 0.10762 45 1D-1 -0.02117 -0.00885 -0.08740 -0.01405 -0.08253 46 1D+2 -0.03761 0.02600 -0.10878 0.01880 0.12375 47 1D-2 -0.03406 -0.00730 0.01664 0.01915 0.02586 48 16 O 1S 0.03709 -0.01443 0.05357 -0.00929 0.00347 49 1PX -0.02642 -0.11544 0.39756 -0.04721 -0.44617 50 1PY -0.04236 -0.04139 0.16354 0.00990 0.00289 51 1PZ 0.03238 -0.07099 -0.37984 -0.08763 -0.51535 52 17 O 1S -0.00411 -0.00582 -0.00709 0.00193 -0.00334 53 1PX -0.19605 -0.00452 -0.23681 0.00842 -0.07389 54 1PY -0.19333 0.11359 -0.32175 0.12430 0.52250 55 1PZ 0.29188 0.03271 0.41175 0.09788 0.36508 56 18 H 1S -0.13105 -0.17145 0.03877 -0.06603 0.10741 57 19 H 1S 0.08271 -0.04249 -0.03077 0.15778 -0.01825 26 27 28 29 30 O O O O V Eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31284 -0.03882 1 1 C 1S 0.00472 -0.00096 0.00125 0.00351 -0.00090 2 1PX 0.09096 -0.18648 0.05141 0.10496 -0.16609 3 1PY 0.00962 -0.00527 -0.00101 0.00051 -0.00017 4 1PZ -0.08261 0.38883 -0.10027 -0.18554 0.32848 5 2 C 1S -0.02632 -0.00078 -0.00239 -0.01017 -0.00685 6 1PX -0.12438 -0.21396 -0.03657 0.12678 0.11758 7 1PY -0.03920 0.00102 0.00085 -0.00392 -0.00758 8 1PZ 0.08911 0.40934 0.07079 -0.29411 -0.25706 9 3 C 1S 0.01902 -0.01213 0.00282 0.00183 0.00880 10 1PX -0.11300 0.02281 -0.11888 -0.03551 0.14355 11 1PY 0.01324 -0.02470 -0.00612 -0.02300 0.03551 12 1PZ 0.40007 -0.02489 0.23581 0.13854 -0.30680 13 4 C 1S 0.01113 -0.00682 0.01090 0.00229 0.00392 14 1PX -0.02530 0.17653 -0.12865 0.10683 0.02711 15 1PY -0.04146 0.01010 0.01662 -0.01942 -0.02027 16 1PZ -0.01052 -0.39718 0.28091 -0.22577 -0.05696 17 5 C 1S 0.00515 0.01402 -0.00592 0.00964 -0.01173 18 1PX 0.19807 0.17164 0.04407 -0.11285 0.13350 19 1PY 0.00621 -0.00507 -0.00206 0.00155 0.00331 20 1PZ -0.31463 -0.25936 -0.10964 0.25774 -0.29816 21 6 C 1S 0.00231 -0.00222 0.00225 -0.00211 0.00084 22 1PX 0.17084 0.00438 0.12930 -0.14581 -0.07867 23 1PY -0.01223 -0.00173 0.00523 -0.00443 -0.00062 24 1PZ -0.38764 -0.04530 -0.24146 0.27035 0.15783 25 7 H 1S -0.04655 -0.00324 -0.03994 0.01595 0.04669 26 8 H 1S -0.03488 -0.00371 0.00097 -0.00703 -0.00169 27 9 H 1S 0.00523 -0.00497 -0.00195 -0.00607 0.00532 28 10 C 1S -0.04122 0.00247 -0.02513 -0.05608 -0.03588 29 1PX -0.27825 0.00617 -0.01743 -0.24852 -0.17349 30 1PY -0.16771 0.01401 -0.01426 -0.11398 -0.06723 31 1PZ 0.36032 -0.03876 -0.00499 0.41452 0.31065 32 11 C 1S -0.00427 0.02736 -0.02841 0.01962 -0.03275 33 1PX 0.04167 0.17336 -0.09126 0.22344 -0.28210 34 1PY 0.02155 -0.10239 0.02784 -0.09543 0.10655 35 1PZ -0.01109 -0.15683 0.07535 -0.31413 0.40010 36 12 H 1S 0.00536 -0.00472 -0.00276 0.00241 0.00490 37 13 H 1S 0.01907 0.01376 -0.00313 0.00550 -0.00275 38 14 H 1S 0.01434 -0.05071 0.00157 -0.01564 -0.00238 39 15 S 1S -0.11960 0.12783 0.41756 0.20182 0.04551 40 1PX 0.04678 -0.00492 -0.20055 0.00773 0.01604 41 1PY 0.05962 -0.00535 -0.21281 0.01228 -0.09677 42 1PZ 0.04132 -0.09588 -0.09167 -0.18765 -0.21248 43 1D 0 -0.05164 0.05512 0.13298 0.06884 0.02307 44 1D+1 0.04958 0.00688 -0.05778 0.02148 0.01750 45 1D-1 -0.01076 -0.02675 0.06739 0.01061 0.05556 46 1D+2 -0.00719 -0.06189 0.02530 -0.04245 0.00993 47 1D-2 -0.13333 0.08909 0.22564 0.06906 0.00364 48 16 O 1S -0.02036 -0.03966 0.03157 -0.05813 0.05843 49 1PX -0.15547 0.26535 -0.08110 0.04405 -0.08512 50 1PY -0.25778 0.18531 0.35938 0.11419 -0.01047 51 1PZ 0.04791 -0.16892 0.18341 0.03099 0.22174 52 17 O 1S -0.01976 0.01283 0.01948 0.00116 0.00009 53 1PX -0.25623 0.06508 0.39802 0.04492 -0.02338 54 1PY -0.10148 -0.12033 0.11007 -0.10975 0.04281 55 1PZ 0.05981 0.20117 0.13823 0.25322 0.12616 56 18 H 1S 0.01040 0.06909 -0.04553 0.01155 -0.01237 57 19 H 1S 0.06073 -0.00921 -0.00497 0.01850 0.00755 31 32 33 34 35 V V V V V Eigenvalues -- -0.01312 0.02282 0.03063 0.04074 0.08867 1 1 C 1S -0.00019 0.00039 0.00017 0.00002 0.00103 2 1PX 0.01074 -0.15000 -0.02340 0.18125 -0.14605 3 1PY -0.00060 -0.00182 -0.00158 0.00035 -0.00202 4 1PZ -0.02028 0.30207 0.05170 -0.36061 0.29642 5 2 C 1S -0.00768 0.00599 0.01374 -0.00430 0.00007 6 1PX 0.05795 0.14715 0.14458 -0.11476 0.14690 7 1PY -0.00703 0.00713 0.01506 -0.00578 0.00097 8 1PZ -0.13777 -0.27774 -0.24843 0.21833 -0.28896 9 3 C 1S 0.00429 -0.00744 0.00388 0.03136 0.03887 10 1PX -0.11701 0.01708 -0.17354 -0.06110 -0.14919 11 1PY -0.00096 -0.01472 -0.01772 0.01297 0.00716 12 1PZ 0.21338 -0.00643 0.40299 0.14119 0.35362 13 4 C 1S -0.00715 0.01281 -0.00241 -0.02677 -0.03665 14 1PX 0.10930 -0.13854 -0.05637 0.10723 0.15065 15 1PY -0.00810 0.00474 0.02268 -0.00516 -0.00249 16 1PZ -0.22024 0.29343 0.13405 -0.25190 -0.34162 17 5 C 1S -0.00099 0.00461 0.01004 -0.00159 0.00417 18 1PX 0.08950 0.09107 0.21589 0.06390 -0.15461 19 1PY -0.00019 -0.00223 -0.00489 -0.00078 0.00010 20 1PZ -0.17806 -0.15942 -0.38273 -0.13015 0.30789 21 6 C 1S 0.00034 0.00006 0.00060 0.00019 -0.00115 22 1PX -0.12302 0.01070 -0.16227 -0.15006 0.15118 23 1PY -0.00205 0.00081 0.00094 -0.00233 -0.00103 24 1PZ 0.24177 -0.01992 0.32239 0.29439 -0.30046 25 7 H 1S -0.05478 -0.00587 -0.02607 -0.00941 -0.03340 26 8 H 1S -0.00223 0.00185 0.00443 -0.00181 0.00029 27 9 H 1S 0.00045 -0.00494 -0.00497 0.00418 0.00120 28 10 C 1S -0.05245 -0.00050 0.05347 0.03136 0.02046 29 1PX -0.09113 0.00140 0.20604 0.10190 0.12241 30 1PY -0.05307 -0.00753 0.08918 0.04012 0.04769 31 1PZ 0.11994 -0.02667 -0.30900 -0.16339 -0.16525 32 11 C 1S 0.00109 -0.00183 0.00826 -0.01672 0.01081 33 1PX -0.09754 0.13742 0.11791 -0.21412 -0.12486 34 1PY 0.02978 -0.04474 -0.03750 0.06885 0.03303 35 1PZ 0.14875 -0.18811 -0.15954 0.29115 0.15311 36 12 H 1S 0.00101 0.00029 -0.00376 -0.00062 -0.00474 37 13 H 1S -0.00027 0.00225 0.00389 -0.00067 0.00105 38 14 H 1S -0.00948 0.00858 0.00752 -0.02118 -0.02144 39 15 S 1S 0.03731 0.13287 -0.11152 0.08313 -0.00630 40 1PX -0.26070 0.30487 -0.06361 0.37483 0.26834 41 1PY -0.16079 0.40350 -0.10784 0.24430 -0.17860 42 1PZ 0.60933 0.26507 -0.28720 -0.03762 -0.01175 43 1D 0 -0.04804 0.09860 -0.04139 0.10544 0.01190 44 1D+1 -0.03580 -0.08007 0.04170 -0.07349 -0.06397 45 1D-1 -0.01844 -0.03597 -0.00563 0.01083 0.02779 46 1D+2 0.00998 0.00281 -0.01056 -0.01118 -0.11267 47 1D-2 0.03543 0.06340 -0.04908 0.04725 0.00775 48 16 O 1S 0.01518 -0.10477 0.02612 -0.01478 0.07770 49 1PX 0.10318 -0.24208 0.11808 -0.26213 -0.04732 50 1PY 0.07330 0.13678 -0.10446 0.04230 -0.13894 51 1PZ -0.26765 -0.14303 0.08224 0.07061 0.00819 52 17 O 1S -0.00707 -0.07933 0.04482 -0.07740 -0.07738 53 1PX 0.15992 0.13101 -0.11672 0.08118 0.12028 54 1PY 0.06130 -0.30114 0.12138 -0.20909 0.00142 55 1PZ -0.30040 -0.03928 0.07796 0.09978 0.08421 56 18 H 1S 0.02640 -0.01576 -0.00223 0.00198 0.01952 57 19 H 1S -0.00691 0.00674 -0.00338 0.01269 0.00262 36 37 38 39 40 V V V V V Eigenvalues -- 0.10092 0.13864 0.14011 0.15606 0.16549 1 1 C 1S -0.00070 0.08265 0.01536 -0.17467 0.15482 2 1PX -0.04998 -0.07377 0.13680 0.05337 -0.18532 3 1PY 0.00417 0.28745 0.02811 -0.35425 0.33238 4 1PZ 0.09360 -0.04122 0.06210 0.02315 -0.08914 5 2 C 1S 0.00368 0.07664 0.16533 -0.10141 -0.14435 6 1PX 0.05528 0.04076 0.32317 -0.08952 -0.30064 7 1PY 0.00742 0.20310 0.23414 -0.13348 -0.11262 8 1PZ -0.10311 0.02872 0.18018 -0.04271 -0.15680 9 3 C 1S 0.00922 0.07801 -0.17456 0.41201 0.24058 10 1PX -0.08855 -0.00227 0.35918 -0.13169 -0.15351 11 1PY 0.02649 0.49381 0.17894 0.25573 -0.19540 12 1PZ 0.16511 -0.00159 0.15998 -0.09034 -0.08580 13 4 C 1S -0.02536 -0.04189 -0.08063 -0.34414 -0.18136 14 1PX 0.06723 -0.18999 0.37533 0.10407 0.24880 15 1PY 0.01565 0.45521 -0.01748 0.36474 -0.04215 16 1PZ -0.18093 -0.08627 0.16462 0.07960 0.12965 17 5 C 1S -0.00383 -0.09972 0.14706 0.11644 0.14997 18 1PX -0.06498 -0.13267 0.33903 0.16006 0.32435 19 1PY 0.00415 0.18521 -0.03927 -0.06384 0.08781 20 1PZ 0.10860 -0.07796 0.18682 0.07701 0.16829 21 6 C 1S -0.00150 -0.07141 -0.00479 0.18584 -0.12491 22 1PX 0.04750 -0.03793 0.10428 0.10791 0.03813 23 1PY 0.00364 0.29914 0.07027 -0.33082 0.40283 24 1PZ -0.09673 -0.01124 0.04870 0.05693 0.01897 25 7 H 1S -0.02228 -0.07787 -0.13362 -0.00516 0.09199 26 8 H 1S 0.00264 0.08203 0.17111 -0.06274 -0.08012 27 9 H 1S 0.00650 0.19648 0.00633 -0.03326 0.11717 28 10 C 1S 0.01721 0.02594 -0.06191 -0.09167 -0.06277 29 1PX 0.05557 -0.07655 0.13126 0.07255 0.05675 30 1PY 0.02170 0.08276 0.00106 0.00727 -0.06388 31 1PZ -0.07179 0.01784 0.09886 0.04930 -0.00878 32 11 C 1S -0.01269 -0.05245 -0.09635 0.03610 0.03013 33 1PX -0.12173 0.05037 0.14991 0.03462 0.04717 34 1PY 0.03924 0.13330 0.08746 0.07192 -0.01669 35 1PZ 0.14483 -0.05300 0.11257 -0.02829 0.04757 36 12 H 1S -0.00584 -0.19546 -0.00582 0.00868 -0.16222 37 13 H 1S -0.00248 -0.08974 0.14992 0.07673 0.05601 38 14 H 1S -0.02662 -0.14080 0.06385 -0.13384 0.02252 39 15 S 1S 0.00344 0.00130 0.00213 0.00133 0.00011 40 1PX -0.43951 0.01563 -0.00179 -0.00248 -0.00638 41 1PY 0.50932 -0.01620 0.00053 -0.00465 0.00399 42 1PZ -0.12931 0.00695 0.00721 0.00346 -0.00123 43 1D 0 0.04283 -0.00458 0.00036 -0.00319 0.00104 44 1D+1 0.10764 -0.00470 -0.00079 0.00158 0.00317 45 1D-1 -0.05578 0.00240 0.00067 -0.00018 -0.00124 46 1D+2 0.28123 -0.00975 0.00250 -0.00360 0.00151 47 1D-2 0.00622 -0.00322 0.00143 -0.00235 0.00064 48 16 O 1S -0.14987 0.00298 -0.00036 -0.00105 -0.00139 49 1PX -0.01757 -0.00107 0.00015 0.00416 0.00195 50 1PY 0.31756 -0.01135 0.00484 -0.00169 0.00285 51 1PZ 0.10770 -0.00695 -0.00005 -0.00373 0.00134 52 17 O 1S 0.15827 -0.00579 -0.00027 -0.00068 0.00162 53 1PX -0.28694 0.01015 0.00170 0.00321 -0.00179 54 1PY -0.06268 0.00153 -0.00043 0.00239 0.00030 55 1PZ -0.11588 0.00492 -0.00154 -0.00110 -0.00272 56 18 H 1S -0.00021 0.10196 -0.12543 -0.02207 -0.11596 57 19 H 1S 0.02314 0.13699 0.04183 0.10562 -0.04335 41 42 43 44 45 V V V V V Eigenvalues -- 0.17959 0.18551 0.18986 0.20315 0.20569 1 1 C 1S 0.23082 0.23811 -0.02630 0.42724 0.06618 2 1PX 0.23754 0.07437 0.32300 0.10349 -0.08311 3 1PY -0.05798 0.03043 0.10139 -0.14518 0.00555 4 1PZ 0.11947 0.03243 0.16252 0.05407 -0.04144 5 2 C 1S -0.21030 -0.10097 -0.25435 -0.21369 -0.00381 6 1PX 0.16765 0.13574 0.11616 0.29622 0.00973 7 1PY -0.24494 0.00499 -0.04270 -0.14088 0.14692 8 1PZ 0.08396 0.08003 0.05402 0.14043 0.00457 9 3 C 1S 0.25449 0.23538 -0.06410 -0.16271 -0.06825 10 1PX 0.17398 0.30993 -0.16932 -0.26798 0.03795 11 1PY -0.19454 0.02585 0.06490 0.08957 0.05169 12 1PZ 0.06433 0.10123 -0.07190 -0.10050 0.03436 13 4 C 1S 0.29868 -0.29056 -0.21849 0.05367 -0.04979 14 1PX 0.00065 -0.27622 -0.17551 0.09323 0.16937 15 1PY 0.15223 -0.15089 -0.14856 0.07429 -0.02379 16 1PZ -0.01997 -0.08167 -0.05693 0.02230 0.10296 17 5 C 1S -0.21175 0.19593 -0.24001 0.18123 0.14843 18 1PX -0.04244 -0.12145 0.15997 -0.11385 -0.00445 19 1PY 0.23006 -0.09401 0.08364 -0.00567 -0.25950 20 1PZ -0.02003 -0.07722 0.07587 -0.05360 -0.00218 21 6 C 1S 0.13041 -0.24365 0.00374 -0.24053 -0.23806 22 1PX 0.13593 -0.16734 0.29604 -0.00266 -0.04984 23 1PY 0.14395 -0.03209 0.10245 -0.04356 -0.07834 24 1PZ 0.06922 -0.07827 0.15309 -0.00314 -0.02552 25 7 H 1S 0.09269 -0.12611 0.08944 0.07542 0.29422 26 8 H 1S -0.01805 -0.11582 0.35038 -0.31999 -0.11194 27 9 H 1S -0.12270 0.06086 0.13449 -0.03558 0.13614 28 10 C 1S -0.18584 -0.16205 0.04647 0.09828 -0.08917 29 1PX 0.25074 0.31484 -0.16757 -0.25192 -0.11636 30 1PY -0.19748 -0.05861 0.03559 0.12146 -0.19974 31 1PZ 0.05116 0.16014 -0.08556 -0.10777 -0.14382 32 11 C 1S -0.20778 0.27132 0.14006 0.01938 -0.16862 33 1PX 0.06354 -0.20785 -0.21402 0.16743 -0.27462 34 1PY 0.22619 -0.24740 -0.16974 0.02699 0.25469 35 1PZ -0.02691 -0.08384 -0.10866 0.11654 -0.25940 36 12 H 1S -0.07106 -0.09835 0.14120 -0.15455 0.11569 37 13 H 1S 0.00909 0.03674 0.30077 0.20543 0.15236 38 14 H 1S -0.06505 -0.01869 -0.01429 0.02317 -0.20659 39 15 S 1S 0.00258 0.00054 -0.00254 -0.00129 -0.00103 40 1PX -0.01106 -0.01171 0.00241 0.00699 -0.00191 41 1PY 0.00428 -0.00234 -0.00248 -0.00010 -0.00169 42 1PZ 0.00067 0.00613 -0.00186 -0.00093 -0.00312 43 1D 0 0.00353 -0.00169 -0.00181 -0.00160 0.00076 44 1D+1 0.00753 0.00578 -0.00081 -0.00511 0.00556 45 1D-1 -0.00036 -0.00371 0.00188 0.00170 0.00813 46 1D+2 0.00369 -0.00326 -0.00206 0.00010 0.00223 47 1D-2 -0.00478 0.00139 0.00309 0.00099 -0.00117 48 16 O 1S -0.00194 -0.00067 0.00046 0.00112 -0.00059 49 1PX -0.00908 0.01033 0.00552 0.00008 -0.00513 50 1PY 0.00228 0.00408 -0.00089 -0.00235 0.00040 51 1PZ 0.00457 -0.00389 -0.00317 -0.00095 0.00100 52 17 O 1S 0.00144 0.00179 -0.00005 -0.00106 -0.00018 53 1PX 0.00163 0.00061 -0.00153 -0.00075 0.00100 54 1PY 0.00060 0.00376 0.00010 -0.00129 -0.00072 55 1PZ -0.00509 -0.00540 0.00059 0.00281 -0.00203 56 18 H 1S 0.18394 -0.03746 0.08110 -0.20130 0.47949 57 19 H 1S -0.12973 0.00354 0.02882 0.09219 -0.11216 46 47 48 49 50 V V V V V Eigenvalues -- 0.20984 0.21088 0.21236 0.21970 0.22123 1 1 C 1S 0.03770 0.05347 -0.18744 -0.18336 -0.07088 2 1PX 0.01412 -0.01811 0.20955 0.14599 -0.14691 3 1PY 0.06206 -0.06195 0.09934 0.22085 -0.26054 4 1PZ 0.00798 -0.00788 0.10676 0.07384 -0.07459 5 2 C 1S -0.19071 -0.16171 -0.10221 -0.05771 -0.13872 6 1PX -0.07670 -0.03463 -0.02553 -0.13057 -0.10551 7 1PY 0.12759 0.16266 0.09199 -0.11504 0.37737 8 1PZ -0.03904 -0.01969 -0.01775 -0.06503 -0.05101 9 3 C 1S 0.08233 0.10770 0.04206 0.06759 -0.07103 10 1PX 0.01376 0.02028 0.01118 -0.06373 0.06162 11 1PY -0.11341 0.01822 0.05111 -0.19880 -0.11777 12 1PZ -0.00466 0.01700 0.03396 -0.05482 0.02197 13 4 C 1S 0.16093 0.01120 0.03136 0.14931 0.10697 14 1PX 0.00531 -0.00135 0.01427 0.11347 -0.03901 15 1PY 0.11819 0.19630 0.08335 0.04747 -0.11552 16 1PZ -0.01022 -0.02764 -0.01598 0.05207 -0.01817 17 5 C 1S -0.22641 -0.10944 0.21102 0.24091 0.02705 18 1PX -0.06653 -0.02985 -0.15328 -0.20997 -0.04696 19 1PY -0.36953 -0.16649 0.03668 -0.02105 0.34313 20 1PZ -0.03240 -0.00763 -0.07536 -0.10646 -0.02616 21 6 C 1S -0.16376 -0.03118 -0.05034 -0.30302 0.07037 22 1PX -0.00246 -0.00380 -0.15516 -0.00275 0.27479 23 1PY 0.02065 -0.00311 -0.17939 -0.21046 -0.14400 24 1PZ -0.00160 -0.00468 -0.08007 -0.00209 0.13949 25 7 H 1S -0.13454 0.07503 0.37110 -0.26075 -0.13492 26 8 H 1S 0.01284 -0.08825 0.33328 0.33220 -0.19673 27 9 H 1S 0.27764 0.27088 0.16415 -0.03290 0.43546 28 10 C 1S 0.04355 -0.12450 -0.03352 -0.00800 0.09888 29 1PX 0.12163 0.01914 -0.06672 0.09222 0.08041 30 1PY 0.03333 -0.00684 -0.36834 0.27128 -0.01105 31 1PZ 0.08618 -0.01696 -0.15561 0.12468 0.06372 32 11 C 1S 0.17809 -0.39893 0.07445 -0.19115 0.03952 33 1PX 0.22338 0.05574 0.17546 0.00099 -0.01010 34 1PY 0.22561 -0.36631 -0.02683 0.08259 0.03928 35 1PZ 0.09977 0.11164 0.13777 -0.02722 -0.01148 36 12 H 1S 0.47537 0.19330 -0.20533 -0.19039 -0.29983 37 13 H 1S 0.10814 0.01868 -0.07540 0.25421 0.23886 38 14 H 1S -0.27807 0.61575 0.03692 0.06140 -0.05320 39 15 S 1S 0.00206 -0.00103 0.00141 -0.00001 0.00064 40 1PX -0.00072 -0.00082 -0.00555 0.00312 0.00134 41 1PY 0.00202 0.00047 0.00330 -0.00052 0.00201 42 1PZ 0.00314 -0.00187 0.00284 -0.00279 -0.00075 43 1D 0 -0.00272 0.00610 -0.00303 0.00560 0.00051 44 1D+1 -0.00045 0.00087 0.00982 -0.00727 -0.00201 45 1D-1 -0.00661 0.00379 -0.00089 0.00007 -0.00424 46 1D+2 -0.00356 0.00543 -0.00174 0.00372 -0.00005 47 1D-2 -0.00345 0.00138 0.00283 -0.00503 0.00040 48 16 O 1S 0.00110 -0.00294 -0.00076 0.00016 0.00059 49 1PX -0.00038 -0.00218 -0.00011 -0.00441 -0.00163 50 1PY -0.00192 0.00274 0.00186 -0.00120 -0.00089 51 1PZ 0.00216 -0.00155 0.00054 0.00194 0.00225 52 17 O 1S -0.00004 0.00013 0.00054 -0.00037 0.00031 53 1PX 0.00106 -0.00002 0.00072 0.00008 -0.00111 54 1PY 0.00079 -0.00072 -0.00132 0.00069 -0.00064 55 1PZ 0.00054 -0.00157 -0.00462 0.00313 0.00155 56 18 H 1S -0.27293 0.10111 -0.26786 0.16635 0.00420 57 19 H 1S -0.03709 0.07680 -0.32732 0.24074 -0.11216 51 52 53 54 55 V V V V V Eigenvalues -- 0.22269 0.23445 0.27922 0.28862 0.29452 1 1 C 1S -0.06597 0.06537 -0.00019 0.00036 -0.00022 2 1PX -0.23151 0.08304 -0.00006 0.00026 -0.00040 3 1PY 0.09715 0.01101 0.00031 -0.00036 -0.00001 4 1PZ -0.11676 0.04230 0.00020 0.00002 -0.00022 5 2 C 1S 0.33378 -0.08283 -0.00020 -0.00010 0.00103 6 1PX -0.06568 0.05639 -0.00080 0.00074 -0.00036 7 1PY -0.13558 -0.07495 -0.00075 0.00016 0.00070 8 1PZ -0.03145 0.02732 0.00008 0.00106 0.00105 9 3 C 1S 0.05846 -0.00867 0.00185 -0.00228 0.00055 10 1PX 0.08173 -0.18766 0.00114 -0.00323 0.00632 11 1PY 0.14047 0.10391 -0.00015 0.00303 0.00240 12 1PZ 0.04724 -0.10257 -0.00287 -0.00156 -0.00604 13 4 C 1S 0.00868 -0.08022 0.00222 -0.00203 -0.00025 14 1PX -0.12104 0.07239 -0.00175 -0.00092 -0.00183 15 1PY 0.11804 0.06424 0.00301 -0.00012 0.00067 16 1PZ -0.07138 0.04252 0.00464 0.00199 0.00197 17 5 C 1S -0.10992 0.05281 -0.00039 0.00039 -0.00040 18 1PX -0.10474 0.04255 -0.00055 0.00100 0.00022 19 1PY -0.00932 -0.06873 -0.00024 -0.00008 -0.00009 20 1PZ -0.05263 0.02221 -0.00129 0.00040 -0.00031 21 6 C 1S -0.27187 0.00652 -0.00042 0.00034 0.00010 22 1PX 0.31717 -0.09461 -0.00005 0.00001 0.00018 23 1PY -0.04129 0.02374 -0.00024 0.00020 0.00008 24 1PZ 0.16102 -0.04825 0.00025 -0.00047 0.00007 25 7 H 1S 0.05732 -0.41640 -0.00569 -0.01263 0.00621 26 8 H 1S -0.06638 0.01778 0.00022 -0.00016 -0.00007 27 9 H 1S -0.31918 0.00630 -0.00024 0.00034 -0.00049 28 10 C 1S 0.05759 0.54526 0.00342 0.01735 -0.02033 29 1PX 0.04603 0.11425 0.00341 0.00929 -0.02671 30 1PY -0.21520 -0.16247 0.00309 0.00270 -0.01686 31 1PZ -0.01186 0.14770 0.00341 -0.01917 0.02450 32 11 C 1S 0.00413 -0.12362 0.00462 0.00459 0.00629 33 1PX 0.07204 -0.06161 0.01473 0.00534 0.00793 34 1PY -0.09854 -0.03992 0.00268 -0.00345 0.00085 35 1PZ 0.06959 -0.04409 -0.01291 -0.00483 -0.01078 36 12 H 1S 0.05413 0.02043 0.00025 0.00008 0.00037 37 13 H 1S 0.48292 -0.08791 0.00028 -0.00030 0.00004 38 14 H 1S 0.09742 0.08821 -0.00019 -0.00037 -0.00107 39 15 S 1S 0.00193 0.00282 -0.11293 0.00561 -0.07603 40 1PX -0.00204 0.00961 -0.01148 -0.01430 -0.04414 41 1PY 0.00180 0.00689 -0.00954 -0.00535 -0.05970 42 1PZ 0.00113 -0.00811 0.00561 0.03863 -0.01702 43 1D 0 -0.00183 -0.00036 0.23678 0.64287 0.67895 44 1D+1 0.00425 -0.01194 0.20058 0.37940 -0.48658 45 1D-1 -0.00350 -0.01589 0.33967 0.44467 -0.48288 46 1D+2 -0.00154 0.00145 -0.03708 -0.12867 0.08234 47 1D-2 0.00130 0.00416 0.81397 -0.46262 0.04773 48 16 O 1S -0.00088 -0.00092 0.06121 -0.00508 0.05251 49 1PX -0.00046 -0.00547 -0.02397 0.02908 0.06413 50 1PY 0.00085 -0.00382 -0.21590 0.02949 -0.13564 51 1PZ 0.00090 0.00724 -0.05353 -0.04855 0.02841 52 17 O 1S 0.00029 0.00079 0.06246 -0.00405 0.04776 53 1PX 0.00026 -0.00576 -0.19146 0.04696 -0.10276 54 1PY -0.00083 -0.00426 -0.05411 0.02714 0.06269 55 1PZ -0.00097 0.00922 -0.11644 -0.06754 -0.05688 56 18 H 1S -0.09796 0.16198 0.00250 -0.00300 -0.00073 57 19 H 1S -0.23133 -0.52596 -0.00038 -0.00586 0.00167 56 57 V V Eigenvalues -- 0.29986 0.33107 1 1 C 1S -0.00024 0.00002 2 1PX -0.00013 0.00001 3 1PY 0.00028 0.00003 4 1PZ -0.00004 -0.00005 5 2 C 1S -0.00032 0.00008 6 1PX -0.00061 0.00010 7 1PY -0.00030 -0.00008 8 1PZ -0.00129 -0.00007 9 3 C 1S 0.00331 0.00056 10 1PX 0.00089 -0.00042 11 1PY -0.00166 0.00061 12 1PZ 0.00375 -0.00009 13 4 C 1S 0.00030 0.00057 14 1PX -0.00267 0.00000 15 1PY 0.00078 0.00019 16 1PZ 0.00143 0.00105 17 5 C 1S -0.00068 -0.00004 18 1PX -0.00039 0.00034 19 1PY 0.00011 -0.00012 20 1PZ -0.00017 0.00010 21 6 C 1S -0.00006 0.00005 22 1PX 0.00015 0.00010 23 1PY 0.00007 0.00010 24 1PZ 0.00026 -0.00009 25 7 H 1S 0.00064 -0.00133 26 8 H 1S 0.00013 0.00000 27 9 H 1S 0.00011 -0.00003 28 10 C 1S -0.00292 0.00139 29 1PX 0.00340 0.00028 30 1PY -0.01379 0.00131 31 1PZ 0.00655 -0.00044 32 11 C 1S 0.01044 0.00993 33 1PX 0.01693 0.01438 34 1PY -0.00527 -0.00403 35 1PZ -0.01610 -0.01950 36 12 H 1S 0.00040 0.00031 37 13 H 1S 0.00015 0.00000 38 14 H 1S -0.00146 0.00099 39 15 S 1S -0.02176 0.01278 40 1PX -0.01510 0.15754 41 1PY -0.00404 -0.14634 42 1PZ -0.00787 0.03561 43 1D 0 -0.05265 0.05490 44 1D+1 -0.62897 0.35394 45 1D-1 0.63331 -0.13999 46 1D+2 0.38427 0.82886 47 1D-2 -0.09789 0.00131 48 16 O 1S 0.01084 0.08303 49 1PX 0.06214 0.13171 50 1PY -0.00963 -0.15489 51 1PZ -0.12554 0.01930 52 17 O 1S 0.01616 -0.10329 53 1PX -0.09201 0.18482 54 1PY -0.01573 -0.14392 55 1PZ 0.11263 0.05084 56 18 H 1S -0.00114 0.00091 57 19 H 1S -0.00592 -0.00057 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX -0.05070 0.99900 3 1PY -0.03948 0.03976 1.00228 4 1PZ -0.02647 0.03619 0.02006 0.94546 5 2 C 1S 0.31378 0.43527 -0.14378 0.21743 1.11340 6 1PX -0.42429 -0.26114 0.19420 -0.57345 0.02415 7 1PY 0.16753 0.19667 0.04928 0.09481 -0.06220 8 1PZ -0.21145 -0.57211 0.09305 0.59768 0.00726 9 3 C 1S -0.00141 -0.01417 -0.00458 -0.00983 0.27352 10 1PX 0.00013 0.01926 -0.00604 -0.01978 -0.31101 11 1PY 0.00147 0.02117 0.00802 0.00462 -0.30237 12 1PZ 0.00280 -0.01189 -0.00269 0.04191 -0.17757 13 4 C 1S -0.02494 -0.00198 -0.01672 -0.01083 -0.01164 14 1PX 0.01486 -0.03113 0.02138 0.04748 -0.00045 15 1PY 0.00873 0.00781 -0.00797 0.01089 0.01700 16 1PZ 0.00858 0.05159 0.01307 -0.10889 -0.00377 17 5 C 1S 0.00214 -0.00681 -0.00439 -0.00043 -0.02110 18 1PX -0.00123 0.01051 0.01576 -0.00691 -0.00478 19 1PY 0.01137 -0.00984 0.01811 -0.00654 0.01341 20 1PZ -0.00038 -0.01117 0.00797 0.02951 -0.00128 21 6 C 1S 0.26756 -0.08674 0.46769 -0.04191 0.00140 22 1PX 0.10454 0.11431 0.14794 -0.12913 -0.00897 23 1PY -0.46472 0.14733 -0.63391 0.06953 0.00441 24 1PZ 0.05173 -0.12796 0.07215 0.30399 -0.00269 25 7 H 1S -0.00611 -0.00173 0.00145 -0.01837 0.04981 26 8 H 1S 0.57050 -0.54109 -0.52120 -0.27331 -0.02009 27 9 H 1S -0.01507 -0.01200 -0.00209 -0.00473 0.56826 28 10 C 1S 0.02298 0.01817 -0.00852 0.03591 -0.02084 29 1PX -0.02794 -0.07583 0.01304 0.06657 0.02582 30 1PY 0.00286 -0.01101 -0.00093 0.03841 0.01990 31 1PZ -0.00743 0.06904 0.00329 -0.15989 0.00926 32 11 C 1S 0.00401 -0.00215 0.00040 0.00805 0.02066 33 1PX -0.00488 -0.01448 -0.00185 0.02811 -0.02437 34 1PY -0.00632 0.00584 -0.00328 -0.01558 -0.02180 35 1PZ -0.00155 0.01731 -0.00088 -0.03701 0.00127 36 12 H 1S 0.04822 -0.01134 0.07230 -0.00687 0.00789 37 13 H 1S -0.01802 0.00067 -0.01972 0.00087 0.03949 38 14 H 1S -0.00145 0.00085 0.00102 -0.00538 -0.00819 39 15 S 1S 0.00022 0.01711 -0.00018 -0.03407 0.00229 40 1PX 0.00004 0.00157 0.00027 -0.00336 -0.00417 41 1PY 0.00011 -0.00445 0.00017 0.00994 -0.00259 42 1PZ -0.00124 -0.02136 0.00013 0.03765 0.00742 43 1D 0 -0.00011 0.00555 0.00007 -0.01160 0.00096 44 1D+1 0.00015 0.00251 -0.00011 -0.00443 -0.00131 45 1D-1 0.00011 0.00668 -0.00008 -0.01313 0.00013 46 1D+2 0.00008 0.00110 -0.00011 -0.00149 0.00031 47 1D-2 0.00009 0.00303 0.00011 -0.00631 0.00067 48 16 O 1S -0.00009 0.00257 -0.00012 -0.00552 0.00119 49 1PX 0.00037 -0.01819 0.00037 0.03658 -0.00201 50 1PY 0.00026 0.00494 0.00005 -0.00948 0.00037 51 1PZ 0.00057 0.02759 -0.00035 -0.05299 -0.00026 52 17 O 1S 0.00016 -0.00104 -0.00007 0.00289 -0.00035 53 1PX -0.00071 0.00036 0.00026 -0.00365 0.00348 54 1PY -0.00003 -0.00191 -0.00010 0.00387 0.00086 55 1PZ 0.00075 0.01868 -0.00021 -0.03484 -0.00402 56 18 H 1S -0.00227 -0.00462 -0.00289 0.00943 0.00351 57 19 H 1S 0.00472 0.00719 0.00016 -0.00020 -0.01888 6 7 8 9 10 6 1PX 1.01335 7 1PY -0.01872 1.07768 8 1PZ -0.03326 -0.01062 1.05535 9 3 C 1S 0.31510 0.32555 0.17395 1.08877 10 1PX -0.19605 -0.32888 -0.27162 -0.01596 0.90551 11 1PY -0.32296 -0.22867 -0.17249 0.00353 -0.00242 12 1PZ -0.29118 -0.18931 0.19619 0.01260 0.04193 13 4 C 1S -0.01339 -0.02417 -0.00885 0.28288 -0.10790 14 1PX 0.00787 -0.01458 -0.00882 0.08591 0.12075 15 1PY 0.02286 0.03140 0.01560 -0.46571 0.15466 16 1PZ -0.01263 -0.01388 0.01900 0.06593 -0.14065 17 5 C 1S 0.00155 -0.01509 0.00094 -0.00899 0.00540 18 1PX -0.07418 -0.00829 0.10980 -0.01651 0.00432 19 1PY -0.00324 0.00655 -0.00250 0.01340 0.00731 20 1PZ 0.10635 -0.00240 -0.23134 -0.00838 0.01058 21 6 C 1S 0.00531 -0.01281 0.00327 -0.02467 0.01573 22 1PX 0.00502 0.00469 0.01956 -0.00947 -0.02150 23 1PY -0.02326 0.01954 -0.01122 0.01253 -0.01529 24 1PZ 0.02074 0.00473 -0.02229 -0.01309 0.05548 25 7 H 1S 0.05528 0.04034 0.00934 -0.00588 -0.02336 26 8 H 1S 0.01659 -0.00986 0.00834 0.05056 -0.04830 27 9 H 1S 0.16806 -0.77526 0.08118 -0.01412 0.01811 28 10 C 1S -0.01760 0.00192 -0.00611 0.31393 0.45805 29 1PX 0.01282 0.02553 0.02983 -0.46212 -0.32973 30 1PY -0.00320 -0.00151 0.00606 0.16252 0.25832 31 1PZ 0.02528 0.01293 -0.02869 -0.15332 -0.43622 32 11 C 1S 0.02295 0.02401 0.00721 -0.01042 0.00722 33 1PX -0.00967 -0.02884 -0.04584 0.00585 0.02441 34 1PY -0.02819 -0.02098 0.00136 0.02078 -0.02997 35 1PZ -0.02125 0.00349 0.04758 -0.01173 -0.02955 36 12 H 1S 0.00001 0.00269 -0.00024 0.04041 -0.01217 37 13 H 1S -0.04685 0.01824 -0.02255 0.00660 -0.00547 38 14 H 1S -0.00885 -0.01159 -0.00471 0.05114 -0.01685 39 15 S 1S -0.00203 0.00337 0.01259 -0.00580 -0.04062 40 1PX 0.00794 -0.00357 -0.02631 -0.01288 -0.03053 41 1PY 0.00870 -0.00361 -0.02654 0.00187 0.00689 42 1PZ -0.01210 0.00526 0.04277 0.00515 0.05126 43 1D 0 0.00094 0.00087 0.00064 -0.00471 -0.01821 44 1D+1 0.00231 -0.00101 -0.00761 0.00050 -0.00944 45 1D-1 -0.00011 0.00057 0.00110 -0.00155 -0.01667 46 1D+2 -0.00153 0.00008 0.00323 0.00374 0.00756 47 1D-2 -0.00222 0.00091 0.00688 -0.00161 -0.00641 48 16 O 1S -0.00261 0.00173 0.00891 -0.00249 -0.00522 49 1PX 0.00062 -0.00323 -0.00797 0.01264 0.04642 50 1PY -0.00217 0.00000 0.00523 0.00503 -0.00826 51 1PZ 0.00100 0.00172 -0.00126 -0.00824 -0.06190 52 17 O 1S -0.00004 -0.00055 -0.00142 0.00483 0.00963 53 1PX -0.00511 0.00368 0.02050 -0.01055 -0.00842 54 1PY -0.00448 0.00091 0.01110 0.00288 0.01429 55 1PZ 0.00503 -0.00268 -0.01918 -0.00465 -0.04997 56 18 H 1S 0.00319 0.00443 0.00124 -0.01517 0.01395 57 19 H 1S -0.01330 -0.01601 -0.00694 -0.00500 -0.01296 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00572 0.87189 13 4 C 1S 0.46475 -0.02165 1.08698 14 1PX 0.13881 -0.12733 -0.01383 0.99504 15 1PY -0.61288 0.04381 -0.01132 -0.00746 0.97831 16 1PZ 0.09141 0.34322 0.01260 -0.04875 0.00803 17 5 C 1S -0.00963 -0.00363 0.27547 -0.39482 0.11904 18 1PX -0.02284 -0.00172 0.40866 -0.40591 0.16320 19 1PY 0.01664 0.00877 -0.14108 0.17547 0.03806 20 1PZ -0.00921 -0.01207 0.22376 -0.37796 0.08627 21 6 C 1S -0.00077 0.00936 -0.00228 0.00303 -0.00119 22 1PX -0.00266 0.05821 -0.01680 0.00760 -0.01448 23 1PY -0.02150 -0.00840 -0.00538 0.01116 0.00448 24 1PZ -0.00701 -0.10301 -0.01016 0.02695 -0.01133 25 7 H 1S 0.01160 0.04286 -0.01459 0.00768 0.01758 26 8 H 1S -0.04609 -0.02876 0.00585 -0.00546 -0.00079 27 9 H 1S 0.00345 0.01276 0.04010 0.01193 -0.05780 28 10 C 1S -0.14871 0.11805 -0.01347 -0.00571 0.01774 29 1PX 0.23877 -0.51905 0.01635 -0.00249 -0.03189 30 1PY 0.05936 -0.02928 -0.02584 0.00265 0.03148 31 1PZ 0.02541 0.54204 -0.00013 0.01906 -0.00559 32 11 C 1S -0.01085 -0.01442 0.31522 0.34709 0.33930 33 1PX 0.02209 -0.04412 -0.35067 -0.04609 -0.37978 34 1PY 0.01626 0.01851 -0.35372 -0.40482 -0.22688 35 1PZ -0.01711 0.05236 -0.11065 -0.36944 -0.07643 36 12 H 1S 0.05804 -0.00043 -0.01692 0.02679 0.00002 37 13 H 1S -0.00031 -0.00452 0.05014 -0.06147 0.01786 38 14 H 1S 0.06802 0.00625 -0.01222 -0.01810 -0.00818 39 15 S 1S -0.00690 0.08096 -0.00045 -0.00495 0.00349 40 1PX -0.00567 0.03290 0.00314 0.03335 0.00256 41 1PY 0.00482 -0.01014 0.00534 0.06315 -0.00590 42 1PZ 0.01121 -0.09946 -0.00280 -0.04864 0.00815 43 1D 0 -0.00205 0.02831 0.00031 -0.00072 0.00236 44 1D+1 -0.00228 0.01621 0.00027 0.00907 -0.00258 45 1D-1 -0.00355 0.03201 -0.00044 -0.01135 0.00197 46 1D+2 0.00022 -0.00272 -0.00299 -0.01282 -0.00141 47 1D-2 -0.00177 0.01131 0.00293 -0.00678 0.00463 48 16 O 1S -0.00200 0.00705 -0.00130 -0.03018 0.00658 49 1PX 0.00576 -0.08111 0.00839 0.01025 -0.00013 50 1PY -0.00239 0.02262 0.00747 -0.00632 0.00745 51 1PZ -0.01371 0.12227 -0.00100 -0.02387 0.00517 52 17 O 1S 0.00105 -0.00947 0.00018 0.00233 -0.00203 53 1PX 0.00160 -0.00373 -0.00153 -0.02390 0.00525 54 1PY 0.00033 -0.02322 -0.00202 -0.02954 -0.00093 55 1PZ -0.01088 0.09541 0.00028 0.02536 -0.00129 56 18 H 1S -0.01750 -0.02007 -0.01392 -0.01194 -0.02411 57 19 H 1S -0.01676 0.00697 0.05045 0.01592 -0.06755 16 17 18 19 20 16 1PZ 1.08218 17 5 C 1S -0.22019 1.10996 18 1PX -0.40139 -0.00840 0.96136 19 1PY 0.09701 0.06828 -0.01266 1.05514 20 1PZ 0.13233 -0.00672 0.00563 -0.00504 0.94334 21 6 C 1S 0.00454 0.31372 -0.31872 -0.35390 -0.16197 22 1PX 0.03158 0.33561 -0.03065 -0.32931 -0.46637 23 1PY 0.00796 0.33894 -0.32724 -0.22901 -0.16837 24 1PZ -0.03188 0.17326 -0.46866 -0.16640 0.64890 25 7 H 1S -0.02795 0.00436 0.00361 -0.00290 0.00742 26 8 H 1S -0.00375 0.03964 -0.03434 -0.03880 -0.01774 27 9 H 1S 0.01000 0.00865 0.00228 -0.00356 0.00045 28 10 C 1S -0.00493 0.01972 0.03068 -0.01139 0.00673 29 1PX 0.02560 -0.03155 -0.02784 0.01580 -0.05164 30 1PY 0.00480 0.01060 0.01933 -0.00364 -0.00581 31 1PZ -0.04578 -0.00118 -0.02719 0.00031 0.05053 32 11 C 1S 0.10119 -0.01892 -0.00664 -0.01133 -0.01187 33 1PX -0.46165 0.02094 0.02552 -0.00896 -0.01918 34 1PY -0.01859 -0.00712 0.00384 -0.00565 0.01953 35 1PZ 0.56400 0.01320 -0.00920 -0.00501 0.04313 36 12 H 1S 0.01404 0.56937 -0.14346 0.78273 -0.07467 37 13 H 1S -0.03537 -0.01779 0.00424 0.01425 0.00138 38 14 H 1S -0.01444 -0.01832 -0.01957 0.00815 -0.00378 39 15 S 1S 0.01327 0.00225 -0.00701 -0.00106 0.02187 40 1PX -0.05996 -0.00210 -0.00214 0.00129 -0.00410 41 1PY -0.10716 -0.00003 0.00342 0.00033 -0.00862 42 1PZ 0.09292 -0.00213 0.00706 0.00002 -0.01968 43 1D 0 0.00235 0.00044 -0.00316 -0.00005 0.00749 44 1D+1 -0.01888 0.00038 0.00043 -0.00013 0.00042 45 1D-1 0.01967 0.00065 -0.00301 -0.00029 0.00861 46 1D+2 0.01959 0.00112 -0.00079 -0.00046 0.00542 47 1D-2 0.01793 -0.00042 -0.00277 0.00022 0.00397 48 16 O 1S 0.05917 0.00088 -0.00226 -0.00061 0.00890 49 1PX -0.02291 -0.00588 0.00891 0.00275 -0.03818 50 1PY 0.02027 -0.00018 -0.00364 0.00030 0.00696 51 1PZ 0.04776 0.00503 -0.01359 -0.00153 0.04360 52 17 O 1S -0.00448 0.00037 0.00119 -0.00015 -0.00110 53 1PX 0.04479 -0.00054 -0.00365 0.00003 0.00594 54 1PY 0.05039 0.00028 -0.00055 -0.00028 0.00290 55 1PZ -0.04869 0.00137 -0.00592 -0.00022 0.01558 56 18 H 1S -0.00599 0.05164 0.06511 -0.01257 0.02043 57 19 H 1S 0.00889 -0.00591 -0.00926 0.00446 -0.00346 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX -0.06158 1.06684 23 1PY 0.01327 -0.01783 0.98727 24 1PZ -0.03206 0.00196 -0.01007 1.06148 25 7 H 1S -0.00204 -0.00702 0.00241 0.01098 0.82143 26 8 H 1S -0.01998 -0.00604 0.02576 -0.00274 0.01036 27 9 H 1S 0.04762 0.01754 -0.07091 0.00733 0.00380 28 10 C 1S 0.00416 0.00139 0.00036 0.00105 0.55013 29 1PX -0.00683 0.00450 0.00266 -0.01218 0.45201 30 1PY 0.00385 0.00327 -0.00125 -0.00159 0.46116 31 1PZ -0.00304 -0.01423 0.00056 0.02278 0.47586 32 11 C 1S 0.02354 0.01660 0.02233 0.02478 0.00272 33 1PX -0.02281 -0.06895 -0.02364 0.08819 0.01559 34 1PY -0.01521 0.00301 -0.01585 -0.04645 -0.01664 35 1PZ -0.00741 0.07023 -0.00561 -0.15376 -0.01261 36 12 H 1S -0.01842 -0.01466 -0.01098 -0.00789 -0.00294 37 13 H 1S 0.57190 -0.68602 0.20659 -0.34803 0.00082 38 14 H 1S 0.00406 0.00404 0.00159 0.00334 -0.00043 39 15 S 1S -0.00020 0.00348 0.00037 -0.00738 0.00038 40 1PX 0.00012 -0.01493 -0.00020 0.03000 -0.00780 41 1PY 0.00004 -0.02064 -0.00066 0.04099 0.00676 42 1PZ 0.00052 0.02221 0.00115 -0.04183 0.06631 43 1D 0 -0.00007 -0.00025 0.00009 0.00036 0.00875 44 1D+1 -0.00014 -0.00416 -0.00026 0.00770 -0.01164 45 1D-1 -0.00002 0.00333 0.00008 -0.00692 -0.00953 46 1D+2 -0.00009 0.00373 -0.00015 -0.00787 0.00067 47 1D-2 0.00021 0.00368 0.00037 -0.00663 -0.00096 48 16 O 1S 0.00019 0.01034 0.00044 -0.02028 -0.00353 49 1PX 0.00069 -0.00620 0.00024 0.01407 0.01256 50 1PY 0.00040 0.00354 0.00040 -0.00629 0.00382 51 1PZ -0.00038 0.00665 -0.00011 -0.01520 -0.03785 52 17 O 1S 0.00000 -0.00053 -0.00016 0.00092 0.00003 53 1PX -0.00010 0.01045 0.00068 -0.02032 0.00953 54 1PY -0.00008 0.01071 0.00008 -0.02150 -0.00263 55 1PZ -0.00018 -0.01219 -0.00050 0.02310 -0.02634 56 18 H 1S -0.00793 -0.00977 -0.00751 -0.00518 0.04286 57 19 H 1S -0.00131 -0.00104 -0.00156 -0.00063 0.01839 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S -0.01474 0.83942 28 10 C 1S -0.00759 -0.01000 1.12853 29 1PX 0.01229 0.01205 0.06683 1.08292 30 1PY -0.00105 -0.00586 -0.01290 0.03998 1.17445 31 1PZ 0.00396 -0.00368 -0.00977 -0.03890 0.00713 32 11 C 1S 0.00550 -0.00654 -0.02337 -0.01417 -0.02088 33 1PX -0.00661 0.00778 -0.03055 -0.09526 -0.04448 34 1PY -0.00398 0.00674 0.01840 0.03108 0.01605 35 1PZ 0.00052 -0.00233 0.02293 0.10864 0.04718 36 12 H 1S -0.01430 0.01116 -0.00775 0.01133 -0.00586 37 13 H 1S -0.01126 -0.01187 0.00514 -0.00773 0.00118 38 14 H 1S -0.00081 0.00930 0.00842 0.00564 0.00552 39 15 S 1S 0.00057 -0.00061 0.00962 0.04400 0.02681 40 1PX -0.00078 -0.00107 -0.06331 -0.09442 -0.06355 41 1PY -0.00089 0.00017 -0.04584 -0.09155 -0.02125 42 1PZ 0.00190 0.00151 0.09605 0.17309 0.09988 43 1D 0 0.00021 -0.00021 -0.00085 0.00667 0.00883 44 1D+1 -0.00030 -0.00025 -0.02118 -0.03376 -0.02328 45 1D-1 0.00008 -0.00053 -0.01117 -0.01285 -0.00346 46 1D+2 -0.00004 0.00000 0.00798 0.01002 0.01664 47 1D-2 0.00021 -0.00017 0.01162 0.02495 0.01051 48 16 O 1S 0.00041 -0.00046 0.00576 0.01833 0.00155 49 1PX -0.00061 0.00116 0.01794 0.01105 0.00045 50 1PY 0.00003 -0.00015 0.01488 0.02992 0.02561 51 1PZ -0.00014 -0.00226 -0.03517 -0.03473 -0.02295 52 17 O 1S -0.00019 0.00014 -0.00024 -0.00368 0.00190 53 1PX 0.00114 0.00025 0.02977 0.05041 0.02361 54 1PY 0.00021 0.00007 0.02017 0.02668 0.00497 55 1PZ -0.00103 -0.00146 -0.05176 -0.06766 -0.04616 56 18 H 1S 0.00041 -0.00247 0.00305 -0.00265 0.01361 57 19 H 1S -0.00414 0.01838 0.54951 0.16712 -0.79244 31 32 33 34 35 31 1PZ 1.15754 32 11 C 1S 0.01117 1.13749 33 1PX 0.13513 0.02482 0.96651 34 1PY -0.05909 0.04821 -0.02250 1.06762 35 1PZ -0.22856 0.03906 0.13258 -0.06526 0.91758 36 12 H 1S 0.00075 -0.01189 0.00805 0.01020 -0.00325 37 13 H 1S 0.00003 -0.00659 0.00744 0.00555 0.00347 38 14 H 1S 0.00087 0.55478 -0.11457 0.77334 -0.22025 39 15 S 1S -0.07133 0.01087 0.05903 -0.02218 -0.08670 40 1PX 0.18033 0.00327 0.00486 -0.00301 -0.00868 41 1PY 0.14917 0.02827 0.01468 -0.00230 -0.00492 42 1PZ -0.21181 -0.02221 -0.06381 0.02528 0.05774 43 1D 0 0.01041 0.00168 0.02178 -0.01061 -0.03033 44 1D+1 0.04190 0.00390 0.00341 -0.00065 0.00277 45 1D-1 0.00934 -0.00314 0.01664 -0.00768 -0.03187 46 1D+2 -0.02839 -0.00206 0.00993 -0.00413 -0.01049 47 1D-2 -0.04110 -0.00208 0.01254 -0.00754 -0.02401 48 16 O 1S -0.03310 -0.00929 0.02941 -0.01447 -0.04739 49 1PX -0.01858 -0.03924 -0.11969 0.05405 0.16398 50 1PY -0.04545 0.02072 0.07001 -0.01283 -0.08651 51 1PZ 0.00747 0.02595 0.15464 -0.06282 -0.20571 52 17 O 1S -0.00690 0.00165 -0.00293 0.00132 0.00813 53 1PX -0.05406 -0.00516 0.00614 -0.00188 -0.01965 54 1PY -0.06215 -0.00991 -0.00809 0.00192 0.00763 55 1PZ 0.08037 0.00805 0.04006 -0.01701 -0.05010 56 18 H 1S 0.00393 0.55932 0.61350 -0.16695 0.49687 57 19 H 1S -0.00503 0.00983 0.01074 -0.00590 -0.00547 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S -0.01429 0.84551 38 14 H 1S 0.01977 -0.00373 0.85224 39 15 S 1S -0.00058 0.00056 0.00534 1.88048 40 1PX 0.00020 -0.00063 -0.00481 -0.14691 0.80206 41 1PY 0.00096 -0.00021 0.01379 -0.16450 0.06078 42 1PZ -0.00094 -0.00068 0.00758 -0.15671 0.03567 43 1D 0 -0.00021 0.00006 -0.00337 0.09422 -0.07394 44 1D+1 0.00020 0.00016 -0.00051 -0.02704 0.06193 45 1D-1 -0.00035 0.00020 -0.00066 0.03318 -0.02103 46 1D+2 -0.00003 0.00031 -0.00228 -0.00508 0.07134 47 1D-2 -0.00038 -0.00016 -0.00414 0.15346 -0.05438 48 16 O 1S -0.00051 0.00020 0.00147 0.05191 -0.10924 49 1PX -0.00018 -0.00140 -0.00822 0.13725 0.39214 50 1PY -0.00042 -0.00012 0.00552 -0.14130 0.29699 51 1PZ -0.00091 0.00113 0.00529 0.03051 -0.02152 52 17 O 1S 0.00015 0.00011 0.00079 0.06716 0.32790 53 1PX -0.00049 -0.00014 0.00047 -0.14882 -0.46150 54 1PY -0.00002 0.00020 -0.00377 0.13384 0.38061 55 1PZ 0.00001 0.00037 -0.00341 -0.00657 -0.37165 56 18 H 1S 0.00435 0.01087 -0.00802 0.00506 0.00539 57 19 H 1S 0.00903 -0.00016 0.00396 0.00029 -0.00339 41 42 43 44 45 41 1PY 0.82767 42 1PZ 0.03405 0.81828 43 1D 0 -0.08245 -0.02218 0.07276 44 1D+1 0.01709 0.05476 -0.00432 0.05373 45 1D-1 0.01221 0.01417 0.00920 -0.03958 0.04770 46 1D+2 -0.06764 0.01418 0.00036 0.01440 0.00165 47 1D-2 -0.06059 -0.07140 0.11012 -0.02985 0.03320 48 16 O 1S 0.32590 0.03453 -0.06598 0.00550 -0.01075 49 1PX 0.41337 0.00042 0.00843 -0.04430 0.01401 50 1PY -0.57092 -0.13786 0.20344 -0.01432 0.01298 51 1PZ -0.04525 0.57906 0.00848 -0.15397 0.23786 52 17 O 1S -0.10309 0.11867 -0.05295 0.04552 -0.02385 53 1PX 0.24995 -0.42649 0.12550 -0.17343 0.13327 54 1PY 0.42836 0.15145 0.04255 0.07158 0.02735 55 1PZ 0.08184 0.46777 0.19194 0.16061 -0.09075 56 18 H 1S 0.03018 -0.01892 0.00078 0.00524 -0.00656 57 19 H 1S -0.01820 0.00549 -0.00590 0.00117 -0.00449 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00363 0.20284 48 16 O 1S -0.05013 -0.09103 1.88482 49 1PX -0.27387 0.13280 -0.08249 1.62247 50 1PY 0.06460 0.35162 0.21816 0.14141 1.50554 51 1PZ -0.01056 0.05028 -0.01630 0.05334 0.01901 52 17 O 1S 0.04775 -0.08510 0.04256 -0.06757 -0.07506 53 1PX -0.03626 0.30141 -0.06491 0.06188 0.06697 54 1PY 0.27648 0.17056 -0.07695 -0.26400 0.10468 55 1PZ -0.09567 0.17810 -0.05421 0.08064 0.11879 56 18 H 1S -0.00331 -0.00361 -0.00457 0.00091 0.01002 57 19 H 1S -0.00687 -0.00008 0.00502 0.00717 -0.01423 51 52 53 54 55 51 1PZ 1.62596 52 17 O 1S -0.04426 1.87490 53 1PX 0.16091 0.23092 1.49498 54 1PY -0.05427 -0.09832 0.12709 1.62548 55 1PZ -0.22086 0.07406 -0.02044 0.02688 1.63780 56 18 H 1S 0.01232 0.00240 -0.01062 -0.00881 0.01090 57 19 H 1S -0.00059 0.00019 0.00190 0.00630 -0.00007 56 57 56 18 H 1S 0.85241 57 19 H 1S 0.00051 0.82331 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10838 2 1PX 0.00000 0.99900 3 1PY 0.00000 0.00000 1.00228 4 1PZ 0.00000 0.00000 0.00000 0.94546 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11340 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01335 7 1PY 0.00000 1.07768 8 1PZ 0.00000 0.00000 1.05535 9 3 C 1S 0.00000 0.00000 0.00000 1.08877 10 1PX 0.00000 0.00000 0.00000 0.00000 0.90551 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92934 12 1PZ 0.00000 0.87189 13 4 C 1S 0.00000 0.00000 1.08698 14 1PX 0.00000 0.00000 0.00000 0.99504 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97831 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08218 17 5 C 1S 0.00000 1.10996 18 1PX 0.00000 0.00000 0.96136 19 1PY 0.00000 0.00000 0.00000 1.05514 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.94334 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10554 22 1PX 0.00000 1.06684 23 1PY 0.00000 0.00000 0.98727 24 1PZ 0.00000 0.00000 0.00000 1.06148 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.82143 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85873 27 9 H 1S 0.00000 0.83942 28 10 C 1S 0.00000 0.00000 1.12853 29 1PX 0.00000 0.00000 0.00000 1.08292 30 1PY 0.00000 0.00000 0.00000 0.00000 1.17445 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.15754 32 11 C 1S 0.00000 1.13749 33 1PX 0.00000 0.00000 0.96651 34 1PY 0.00000 0.00000 0.00000 1.06762 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.91758 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85668 37 13 H 1S 0.00000 0.84551 38 14 H 1S 0.00000 0.00000 0.85224 39 15 S 1S 0.00000 0.00000 0.00000 1.88048 40 1PX 0.00000 0.00000 0.00000 0.00000 0.80206 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.82767 42 1PZ 0.00000 0.81828 43 1D 0 0.00000 0.00000 0.07276 44 1D+1 0.00000 0.00000 0.00000 0.05373 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.04770 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09634 47 1D-2 0.00000 0.20284 48 16 O 1S 0.00000 0.00000 1.88482 49 1PX 0.00000 0.00000 0.00000 1.62247 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50554 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.62596 52 17 O 1S 0.00000 1.87490 53 1PX 0.00000 0.00000 1.49498 54 1PY 0.00000 0.00000 0.00000 1.62548 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63780 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 0.85241 57 19 H 1S 0.00000 0.82331 Gross orbital populations: 1 1 1 C 1S 1.10838 2 1PX 0.99900 3 1PY 1.00228 4 1PZ 0.94546 5 2 C 1S 1.11340 6 1PX 1.01335 7 1PY 1.07768 8 1PZ 1.05535 9 3 C 1S 1.08877 10 1PX 0.90551 11 1PY 0.92934 12 1PZ 0.87189 13 4 C 1S 1.08698 14 1PX 0.99504 15 1PY 0.97831 16 1PZ 1.08218 17 5 C 1S 1.10996 18 1PX 0.96136 19 1PY 1.05514 20 1PZ 0.94334 21 6 C 1S 1.10554 22 1PX 1.06684 23 1PY 0.98727 24 1PZ 1.06148 25 7 H 1S 0.82143 26 8 H 1S 0.85873 27 9 H 1S 0.83942 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17445 31 1PZ 1.15754 32 11 C 1S 1.13749 33 1PX 0.96651 34 1PY 1.06762 35 1PZ 0.91758 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85224 39 15 S 1S 1.88048 40 1PX 0.80206 41 1PY 0.82767 42 1PZ 0.81828 43 1D 0 0.07276 44 1D+1 0.05373 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20284 48 16 O 1S 1.88482 49 1PX 1.62247 50 1PY 1.50554 51 1PZ 1.62596 52 17 O 1S 1.87490 53 1PX 1.49498 54 1PY 1.62548 55 1PZ 1.63780 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142517 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821426 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858726 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543432 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089200 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856676 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801862 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638793 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633157 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852405 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055115 2 C -0.259782 3 C 0.204490 4 C -0.142517 5 C -0.069793 6 C -0.221128 7 H 0.178574 8 H 0.141274 9 H 0.160585 10 C -0.543432 11 C -0.089200 12 H 0.143324 13 H 0.154485 14 H 0.147765 15 S 1.198138 16 O -0.638793 17 O -0.633157 18 H 0.147595 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142517 5 C 0.073531 6 C -0.066643 10 C -0.188170 11 C 0.206159 15 S 1.198138 16 O -0.638793 17 O -0.633157 APT charges: 1 1 C 0.118541 2 C -0.407757 3 C 0.488826 4 C -0.430063 5 C 0.039147 6 C -0.438941 7 H 0.186814 8 H 0.172899 9 H 0.183923 10 C -0.885515 11 C 0.039280 12 H 0.161259 13 H 0.201001 14 H 0.185748 15 S 1.399845 16 O -0.536307 17 O -0.835867 18 H 0.129425 19 H 0.227724 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291440 2 C -0.223834 3 C 0.488826 4 C -0.430063 5 C 0.200406 6 C -0.237940 10 C -0.470978 11 C 0.354453 15 S 1.399845 16 O -0.536307 17 O -0.835867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3798 Tot= 2.9000 N-N= 3.373134658933D+02 E-N=-6.031437224858D+02 KE=-3.430468286721D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168739 -0.903624 2 O -1.101676 -1.079821 3 O -1.080570 -0.893094 4 O -1.018450 -1.014053 5 O -0.992433 -1.003334 6 O -0.905683 -0.908852 7 O -0.848905 -0.859792 8 O -0.775894 -0.777237 9 O -0.747675 -0.660441 10 O -0.716777 -0.679377 11 O -0.636858 -0.621373 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420803 16 O -0.540176 -0.425691 17 O -0.531518 -0.525534 18 O -0.518629 -0.427121 19 O -0.513118 -0.530807 20 O -0.496815 -0.469520 21 O -0.481659 -0.445769 22 O -0.457804 -0.442639 23 O -0.443669 -0.332504 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401416 -0.384037 27 O -0.380392 -0.366198 28 O -0.343878 -0.288710 29 O -0.312835 -0.335546 30 V -0.038822 -0.289052 31 V -0.013122 -0.177981 32 V 0.022817 -0.163546 33 V 0.030635 -0.238996 34 V 0.040735 -0.195673 35 V 0.088665 -0.205881 36 V 0.100919 -0.068865 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156064 -0.225795 40 V 0.165490 -0.197082 41 V 0.179587 -0.216206 42 V 0.185506 -0.207824 43 V 0.189864 -0.214368 44 V 0.203150 -0.217394 45 V 0.205692 -0.239002 46 V 0.209843 -0.244564 47 V 0.210879 -0.255901 48 V 0.212360 -0.238425 49 V 0.219696 -0.221972 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234452 -0.256046 53 V 0.279223 -0.063806 54 V 0.288624 -0.119637 55 V 0.294518 -0.095717 56 V 0.299863 -0.102748 57 V 0.331070 -0.035812 Total kinetic energy from orbitals=-3.430468286721D+01 Exact polarizability: 159.966 -11.123 117.258 17.459 0.061 47.187 Approx polarizability: 127.258 -14.941 106.598 18.814 -1.834 37.924 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 --- -351.5140 -1.5582 -0.6475 -0.2923 0.1091 0.5159 Low frequencies --- 1.1495 66.1107 95.9943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2571820 37.4105620 41.2789330 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 -- -351.5140 66.1107 95.9943 Red. masses -- 7.2536 7.5112 5.8472 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3308 3.0362 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 19 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7666 158.3042 218.2700 Red. masses -- 5.0008 13.1296 5.5495 Frc consts -- 0.0342 0.1939 0.1558 IR Inten -- 3.9404 6.9560 38.8004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.02 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.11 -0.09 0.17 0.04 -0.01 0.14 -0.22 0.13 0.33 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 19 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2748 291.7773 303.9949 Red. masses -- 3.7026 10.5429 10.8927 Frc consts -- 0.1249 0.5288 0.5931 IR Inten -- 8.2882 42.1331 109.5461 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.05 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.02 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 19 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 10 11 12 A A A Frequencies -- 348.0420 419.6455 436.5510 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6063 4.4522 8.3243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 19 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2568 489.3902 558.2130 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6042 0.5120 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5382 712.6777 747.4736 Red. masses -- 1.4201 1.7291 1.1258 Frc consts -- 0.4189 0.5174 0.3706 IR Inten -- 21.3636 0.6984 7.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 8 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7891 822.3763 855.4621 Red. masses -- 1.2854 5.2317 2.8851 Frc consts -- 0.5015 2.0847 1.2440 IR Inten -- 51.7147 5.3808 28.5842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3700 897.8442 945.4761 Red. masses -- 4.4472 1.6016 1.5383 Frc consts -- 2.0912 0.7607 0.8102 IR Inten -- 84.2655 16.4405 6.3028 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.07 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.17 -0.30 0.03 0.06 0.10 0.23 0.12 0.20 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 19 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6370 962.5815 985.6927 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4711 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 8 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 13 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 19 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5343 1058.0217 1106.3697 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5306 19.8429 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.43 -0.20 0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 8 1 -0.01 0.02 -0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 0.02 0.01 -0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 14 1 -0.06 0.04 0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 15 16 0.03 0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 18 1 -0.07 0.02 0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 19 1 -0.31 -0.08 0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9202 1178.5483 1194.4467 Red. masses -- 1.3700 11.5570 1.0587 Frc consts -- 1.0991 9.4578 0.8900 IR Inten -- 11.9784 266.7587 1.8176 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 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4436 1301.9274 1322.5871 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0047 27.1077 23.0300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 8 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 14 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6742 1382.1772 1448.0937 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2001 8.0569 IR Inten -- 7.2016 14.5258 16.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 15 16 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 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7368 1651.0987 1658.8178 Red. masses -- 8.3361 9.6259 9.8552 Frc consts -- 12.1486 15.4610 15.9776 IR Inten -- 140.3129 98.4092 18.0926 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2766 2707.7554 2709.9346 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6704 34.8044 63.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.01 0.01 0.07 0.06 0.07 0.49 0.40 0.53 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 19 1 0.00 0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8975 2746.8370 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5793 50.1922 71.8276 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 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 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 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 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2204 2765.5647 2776.0092 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1509 209.4519 112.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 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 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 0.29 0.28 0.33 8 1 0.13 0.13 0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 14 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 19 1 -0.03 0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.292222612.435283048.95627 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01132 0.69083 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.11 155.05 227.76 314.04 (Kelvin) 344.26 419.80 437.38 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.38 1075.45 1170.86 1183.21 1230.82 1285.36 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.67 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.67 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.78 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857330D-44 -44.066852 -101.467676 Total V=0 0.400195D+17 16.602272 38.228144 Vib (Bot) 0.104646D-57 -57.980278 -133.504523 Vib (Bot) 1 0.312126D+01 0.494330 1.138236 Vib (Bot) 2 0.213954D+01 0.330320 0.760591 Vib (Bot) 3 0.190141D+01 0.279075 0.642594 Vib (Bot) 4 0.127773D+01 0.106440 0.245087 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819750D+00 -0.086318 -0.198756 Vib (Bot) 7 0.654772D+00 -0.183910 -0.423468 Vib (Bot) 8 0.624178D+00 -0.204691 -0.471319 Vib (Bot) 9 0.530780D+00 -0.275086 -0.633408 Vib (Bot) 10 0.418536D+00 -0.378267 -0.870991 Vib (Bot) 11 0.397078D+00 -0.401124 -0.923623 Vib (Bot) 12 0.383106D+00 -0.416682 -0.959445 Vib (Bot) 13 0.338981D+00 -0.469824 -1.081810 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276855 Vib (V=0) 0.488479D+03 2.688846 6.191297 Vib (V=0) 1 0.366105D+01 0.563606 1.297751 Vib (V=0) 2 0.269719D+01 0.430911 0.992209 Vib (V=0) 3 0.246605D+01 0.392002 0.902617 Vib (V=0) 4 0.187208D+01 0.272324 0.627049 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378576 Vib (V=0) 7 0.132385D+01 0.121838 0.280543 Vib (V=0) 8 0.129975D+01 0.113860 0.262171 Vib (V=0) 9 0.122920D+01 0.089621 0.206360 Vib (V=0) 10 0.115205D+01 0.061472 0.141545 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957000D+06 5.980912 13.771558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000387 0.000000119 -0.000000225 2 6 0.000000596 -0.000000017 -0.000000079 3 6 -0.000003344 0.000000455 -0.000001868 4 6 0.000000543 0.000000364 0.000000679 5 6 0.000000032 0.000000634 -0.000000041 6 6 0.000000124 -0.000000234 -0.000000187 7 1 -0.000000577 0.000000347 0.000001802 8 1 0.000000013 0.000000032 0.000000025 9 1 -0.000000026 -0.000000019 -0.000000024 10 6 0.000007713 -0.000000472 0.000002299 11 6 -0.000000180 -0.000000473 0.000000286 12 1 -0.000000054 -0.000000005 0.000000134 13 1 -0.000000032 -0.000000008 -0.000000010 14 1 0.000000709 -0.000000554 -0.000000370 15 16 0.000001794 0.000001272 -0.000009566 16 8 -0.000001204 -0.000000500 0.000003033 17 8 -0.000005638 -0.000001213 0.000005041 18 1 -0.000000361 0.000000490 -0.000000654 19 1 0.000000276 -0.000000217 -0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009566 RMS 0.000002110 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 0.000011907 RMS 0.000003277 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 --- -0.04657 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07602 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27429 0.27737 0.28040 Eigenvalues --- 0.30877 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62193 0.64062 0.67296 0.70976 Eigenvalues --- 0.92261 Eigenvectors required to have negative eigenvalues: R16 D19 D27 D17 D30 1 -0.69500 0.31198 -0.28436 0.25508 -0.24060 R20 R18 A27 R7 R9 1 -0.16524 0.16031 -0.14718 0.12459 0.11186 Angle between quadratic step and forces= 65.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006508 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00000 0.00000 2.75785 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 0.00000 0.00000 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92599 0.00000 0.00000 0.00003 0.00003 3.92602 R17 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R20 4.17111 0.00000 0.00000 0.00001 0.00001 4.17112 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A23 1.67305 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A28 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A29 1.87622 0.00000 0.00000 0.00002 0.00002 1.87624 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D13 -0.01410 0.00000 0.00000 0.00002 0.00002 -0.01407 D14 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00418 0.00000 0.00000 0.00003 0.00003 -0.00415 D17 -2.77223 0.00000 0.00000 -0.00002 -0.00002 -2.77225 D18 -0.03358 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D19 0.49624 0.00000 0.00000 -0.00001 -0.00001 0.49622 D20 -3.04830 0.00000 0.00000 0.00000 0.00000 -3.04830 D21 0.02956 0.00000 0.00000 -0.00002 -0.00002 0.02953 D22 -3.12320 0.00000 0.00000 -0.00002 -0.00002 -3.12322 D23 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 2.90383 0.00000 0.00000 -0.00002 -0.00002 2.90380 D26 1.07889 0.00000 0.00000 -0.00001 -0.00001 1.07889 D27 -0.39429 0.00000 0.00000 0.00001 0.00001 -0.39428 D28 -0.10150 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D29 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D30 2.88356 0.00000 0.00000 0.00003 0.00003 2.88359 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98850 0.00001 0.00000 0.00004 0.00004 -0.98845 D36 3.13256 0.00001 0.00000 0.00004 0.00004 3.13261 D37 -1.82068 0.00001 0.00000 0.00026 0.00026 -1.82042 D38 -1.33213 0.00001 0.00000 0.00028 0.00028 -1.33185 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000331 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-2.541232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! R20 R(16,18) 2.2073 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4942 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6119 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9032 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6886 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8777 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9937 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8322 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6108 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8588 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0094 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0665 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3443 -DE/DX = 0.0 ! ! A27 A(16,15,17) 128.7425 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.9388 -DE/DX = 0.0 ! ! A29 A(15,16,18) 107.4996 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1534 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8967 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2778 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6107 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5962 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4559 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8077 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1782 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1308 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2397 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -158.8371 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -1.9239 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 28.4323 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) -174.6545 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6934 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9459 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0966 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5428 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.377 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8161 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) -22.5913 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -5.8158 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3767 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 165.2159 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1709 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9451 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.3881 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6367 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 179.4826 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -104.3173 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -76.3254 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RPM6|ZDO|C8H8O2S1|PS4615|06-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.7135220458,-1.147586107,-0.4575634384|C,- 1.5639617771,-1.5569046447,0.129782736|C,-0.5889169673,-0.6024059147,0 .6523361794|C,-0.8915568065,0.8179079967,0.5076600684|C,-2.1323338736, 1.1926680665,-0.161570893|C,-3.0071452649,0.2619714322,-0.6113382801|H ,1.2338961344,-0.4530608287,1.8079862742|H,-3.4483089978,-1.8610374886 ,-0.8310973225|H,-1.3340605876,-2.614776713,0.2503153945|C,0.624649369 1,-1.0346340196,1.1239046424|C,0.0321643096,1.7723926744,0.8453889603| H,-2.331121003,2.2590129875,-0.2750864431|H,-3.9410612788,0.5381002114 ,-1.0956718232|H,-0.077288449,2.8096617431,0.5509865423|S,1.9882440232 ,-0.1678101336,-0.5812617824|O,1.4605277252,1.1864785157,-0.5448150793 |O,3.2569891378,-0.6448410335,-0.1323447967|H,0.8516910341,1.605818215 1,1.534957065|H,0.8846643178,-2.0851349592,1.1529829962||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.241e-010|RMSF=2.110e-006|Ze roPoint=0.1318988|Thermal=0.1421262|Dipole=-1.1088665,0.2162565,-0.159 3235|DipoleDeriv=-0.020785,-0.2505935,-0.0360999,-0.167284,0.4031396,- 0.0175869,-0.0138312,-0.1253683,-0.0267301,-0.5674472,0.3325271,-0.027 0756,-0.120602,-0.3168602,-0.013107,-0.1560347,0.1942398,-0.3389628,0. 9176762,-0.3489438,0.020413,0.1428319,0.3029273,0.1360772,0.2378576,-0 .1194669,0.2458757,-0.3796326,-0.4143015,-0.0440538,-0.1029084,-0.6622 736,-0.1107931,-0.0095502,-0.190405,-0.2482834,0.2319681,0.361073,0.12 7198,0.0171804,-0.1329908,0.0288359,0.1286063,0.1720827,0.0184652,-0.4 369153,-0.1798149,-0.0557273,-0.0570815,-0.5805945,-0.0678696,-0.08058 73,-0.0787867,-0.2993132,0.2430049,-0.0584707,0.0478971,0.087532,0.032 4586,0.0373459,-0.0674342,0.003668,0.2849783,0.2265106,0.0658842,0.027 1311,0.1600048,0.1400208,0.0573329,0.0506469,0.0282304,0.1521651,0.092 3298,-0.0243828,-0.0316256,-0.0067052,0.3031851,-0.0334658,-0.0343958, -0.0184418,0.1562531,-1.4184923,0.3746488,0.1171891,-0.1446599,-0.4774 139,0.0724608,0.3087229,0.0273371,-0.7606402,0.1944937,0.4598777,-0.05 11637,0.0873517,-0.0275926,0.0829922,-0.2366275,-0.1532346,-0.0490604, 0.0952335,-0.0590331,-0.0248251,-0.0683761,0.2677163,-0.0107541,-0.021 1995,-0.0296133,0.1208264,0.31584,0.0015904,0.0510325,-0.0831764,0.088 4296,-0.0314637,0.0795251,0.0005718,0.1987339,0.0974379,-0.0065137,-0. 0059096,0.0097222,0.3432993,0.0226133,-0.0090058,-0.0774561,0.1165077, 2.1543213,-0.4830256,-0.1697989,0.2538366,1.0871863,-0.2854373,0.27754 47,-0.1349442,0.9580271,-0.612173,-0.1655509,-0.1521565,-0.1233662,-0. 5220576,0.3088195,0.0785222,0.2001081,-0.4746918,-1.4372319,0.3703409, 0.1352444,0.1768886,-0.6335343,-0.1069373,-0.5425797,0.1491711,-0.4368 339,0.1410801,0.087385,0.069226,0.0056579,0.063331,0.004498,0.0470042, 0.1462913,0.1838637,0.1627768,-0.0626505,0.0030931,-0.0667864,0.321560 3,-0.0735964,-0.0371353,0.0060162,0.1988345|Polar=159.7400579,-10.9098 39,117.209326,18.3869747,-0.4672389,47.4611219|HyperPolar=245.1109339, 239.300529,-24.6810536,29.9890884,-434.697213,1.1637692,46.5967242,168 .8577884,33.1413257,-95.7586063|PG=C01 [X(C8H8O2S1)]|NImag=1||0.642366 26,-0.07330564,0.57835351,0.25680789,-0.03828812,0.27183689,-0.3839048 8,0.08211715,-0.16555620,0.65731837,0.13365945,-0.11662759,0.06820902, -0.07068922,0.54916719,-0.16493452,0.04085868,-0.14370505,0.26574482,- 0.03345084,0.27159056,-0.06078998,0.01005275,-0.03404184,-0.12482600,- 0.09188500,-0.02725550,0.67255610,-0.01820442,0.02049971,-0.00948521,- 0.08271720,-0.16188308,-0.04679684,-0.05091857,0.61476998,-0.03288684, 0.00464622,-0.01186800,-0.03248078,-0.05156938,-0.08656475,0.22484696, -0.00873595,0.26435876,-0.01694464,0.01843702,-0.00663444,0.02208163,- 0.01202441,0.00753076,-0.09188938,0.05737330,-0.01412371,0.61408975,-0 .00653788,0.00256718,-0.00311716,-0.00823645,-0.03847881,-0.00225735,0 .00707136,-0.23253216,0.00284638,0.08406894,0.67368905,-0.00664517,0.0 0841951,-0.00697566,0.00818450,-0.00743186,0.01089886,-0.01410186,0.02 460754,-0.07549167,0.21008265,0.01203619,0.24771874,0.02601476,-0.0456 6456,0.01029667,-0.02538688,-0.00346835,-0.01337245,0.00474999,0.03335 756,-0.00015459,-0.19242903,0.06317537,-0.07199132,0.57616301,-0.01001 246,-0.06641445,-0.00510646,-0.00708138,-0.00804403,-0.00388574,0.0321 3005,-0.01771773,0.01743109,0.06578362,-0.07537260,0.03644798,0.129566 13,0.65604127,0.01048711,-0.02311144,0.01116459,-0.01267558,-0.0019293 8,-0.00730474,-0.00040375,0.01535526,0.00413573,-0.06683123,0.03835859 ,-0.10309050,0.22646684,0.06149727,0.25796083,-0.07907657,0.06851295,- 0.00629773,-0.00616715,0.03469216,-0.00661581,-0.00935385,-0.00380289, -0.00291816,-0.04967187,-0.01766511,-0.02841254,-0.25350569,-0.2152519 7,-0.09970586,0.56050587,0.01203820,-0.25707633,0.00672417,0.06653857, -0.02210408,0.03492809,-0.02345319,-0.01191535,-0.01104195,-0.04165947 ,-0.00093117,-0.02068081,-0.16548586,-0.27721803,-0.08471909,0.1104266 5,0.67665018,-0.00599640,0.03520809,-0.07031139,-0.00723849,0.01774736 ,0.00320987,-0.00219898,-0.00201876,-0.00501801,-0.02945290,-0.0087442 0,-0.00810155,-0.09984762,-0.11074001,-0.11115444,0.22017917,0.0561944 1,0.24850467,-0.00124117,0.00107864,-0.00054424,0.00083336,0.00173975, -0.00255157,-0.03276223,-0.00784789,-0.02507014,-0.00346949,-0.0030948 1,0.00018247,0.00115496,0.00000313,0.00076864,-0.00024596,-0.00138025, -0.00019421,0.11412575,-0.00062525,0.00156007,-0.00034699,0.00282008,0 .00027530,-0.00049490,-0.00235843,0.00888268,0.00056132,-0.00201568,-0 .00300854,0.00000171,0.00137126,0.00016811,0.00057690,-0.00049525,-0.0 0131193,-0.00030297,0.06415893,0.09886222,0.00096263,-0.00131372,0.000 59474,-0.00386378,-0.00057047,0.00316627,-0.01135114,-0.00850266,-0.00 516506,0.00254342,0.00428394,-0.00111908,-0.00122708,-0.00034435,-0.00 066375,0.00027520,0.00145999,0.00026374,0.08831291,0.07477539,0.126216 34,-0.11975726,-0.08134412,-0.03889455,-0.03120178,-0.01335763,-0.0191 1521,-0.00065241,0.00022454,-0.00455697,0.00017381,0.00055181,0.000220 57,0.00014828,0.00081877,-0.00104079,0.00450906,-0.00318916,-0.0013457 2,-0.00027208,-0.00014856,0.00021059,0.14761168,-0.08158235,-0.1130999 1,-0.04151531,-0.00021256,0.00627744,-0.00007188,0.00023545,-0.0010590 2,0.00008822,0.00018810,0.00049280,0.00017032,0.00097269,-0.00277528,0 .00051855,-0.01596172,-0.03552063,-0.00807254,-0.00006673,-0.00011266, -0.00000822,0.09572394,0.14560831,-0.03885747,-0.04128380,-0.06301013, -0.01909646,-0.00682653,-0.00347576,-0.00486129,0.00024435,0.00603551, 0.00015066,-0.00003704,-0.00001988,-0.00093167,0.00051495,0.00162547,- 0.00135173,-0.00166177,0.00650866,0.00014346,0.00011944,-0.00042147,0. 06318829,0.04860683,0.05559851,-0.01321793,0.02888341,-0.00989588,-0.0 4345098,0.03720006,-0.00136725,0.00309561,-0.01997840,-0.00209765,-0.0 0110440,-0.00084288,-0.00163162,0.00004752,-0.00015880,-0.00000071,-0. 00057653,0.00052470,-0.00431482,0.00009704,0.00001308,-0.00000529,-0.0 0098969,0.00053300,0.00070627,0.05882261,0.01705939,-0.01859026,0.0087 6475,0.03732426,-0.20889640,0.01968761,-0.00865277,-0.03196617,-0.0046 1561,-0.00081920,-0.00071096,-0.00066892,-0.00080717,0.00033131,-0.000 35471,0.00099562,0.00085485,0.00051385,0.00007795,-0.00002637,-0.00004 383,0.00040642,0.00085840,0.00018829,-0.04509284,0.25970736,-0.0098420 9,0.01462708,0.00092735,-0.00115140,0.01973848,-0.04162851,-0.00274674 ,-0.01004495,0.00556974,-0.00126523,-0.00111387,0.00105662,-0.00024023 ,-0.00001276,-0.00009525,-0.00421481,0.00051880,0.00564389,-0.00000359 ,0.00001234,0.00002506,0.00068456,0.00026338,-0.00198655,0.01871245,-0 .02346493,0.03207718,0.01281251,-0.01953655,0.00580549,-0.06458624,-0. 01687182,-0.03794399,-0.33345272,0.08959319,-0.11002987,0.00980860,0.0 7436546,0.00259019,-0.01336685,-0.00240317,-0.00924133,0.00352466,0.01 830236,0.00123636,-0.08447734,-0.05353397,-0.07957720,0.00011782,0.000 86890,0.00044958,-0.00165604,-0.00011189,-0.00000861,0.53045239,-0.001 53189,-0.00317245,-0.00077853,-0.01600700,0.00778622,-0.00625007,0.125 19378,-0.11127187,0.04420824,0.03405590,-0.02327781,0.01421881,-0.0019 9984,-0.00326363,-0.00068805,0.00124605,0.00171320,0.00066211,-0.05529 418,-0.08796021,-0.06678218,-0.00008888,0.00032263,-0.00014011,-0.0006 2268,-0.00100965,-0.00044593,-0.12824960,0.45763956,-0.00270255,0.0009 1624,0.00010908,-0.02286321,-0.00174488,-0.00036296,-0.15555388,0.0544 4544,-0.11799831,-0.01302287,-0.00106121,0.00191676,0.00173709,0.00057 012,0.00343303,-0.00062670,-0.00277396,0.00003042,-0.06513705,-0.06382 759,-0.10643552,0.00009258,0.00012500,-0.00069506,-0.00013878,-0.00017 411,-0.00100276,0.25792434,0.00858307,0.25354489,0.00905645,-0.0129159 5,0.00450226,-0.01063069,-0.00315912,-0.00842722,0.04103397,-0.0483338 1,0.01839780,-0.21348908,-0.14322588,-0.06063676,-0.06333468,-0.020167 36,-0.03542712,0.00345938,0.02000433,0.00086377,0.00298039,0.00400832, -0.00439383,-0.00033028,-0.00022723,0.00014202,0.00003060,-0.00013391, 0.00021517,-0.04517363,-0.00079726,0.01383186,0.41002423,0.00391544,-0 .00550879,0.00185176,-0.00370677,-0.00471154,-0.00299531,-0.00641457,- 0.05687128,-0.00051858,-0.19407051,-0.26074256,-0.06626272,-0.02027466 ,0.00284361,-0.01280942,0.00369329,0.00827333,0.00182681,0.00161046,-0 .00078596,-0.00014446,-0.00010791,-0.00001663,0.00006694,-0.00049347,- 0.00045059,-0.00014635,-0.00983509,-0.00737330,0.00096232,0.16835994,0 .57977673,-0.00227904,0.00406045,-0.00105556,0.00246512,0.00150753,0.0 0435117,-0.01017129,0.00691157,0.00128120,-0.09208938,-0.09440375,-0.0 9006318,-0.01717654,-0.00914533,-0.00344302,-0.00375457,-0.00347533,-0 .00008680,-0.00182377,-0.00005431,0.00138719,0.00017202,0.00001332,-0. 00031271,0.00014465,0.00032033,-0.00014622,0.01456562,0.00336737,-0.00 710467,0.21840922,0.02083800,0.24976985,0.00021275,-0.00094840,-0.0041 5624,0.00043499,0.00008113,0.00027040,-0.00205586,-0.00037316,-0.00226 305,-0.01248253,0.02606260,-0.01039352,-0.04155120,0.03349129,0.000179 69,0.00258058,-0.02089766,-0.00198030,-0.00000331,-0.00006188,0.000045 89,0.00001706,-0.00030757,0.00029250,-0.00020509,0.00008485,0.00037973 ,0.00003501,0.00069117,0.00010686,-0.00164057,0.00079306,-0.00075943,0 .05576099,-0.00107137,-0.00203934,-0.00050775,-0.00083094,0.00037057,- 0.00043280,0.00109792,0.00091994,0.00062671,0.01345521,-0.01436954,0.0 0736843,0.03281228,-0.21001587,0.01860486,-0.00747960,-0.03670855,-0.0 0363122,0.00007291,0.00007713,0.00001475,0.00001934,-0.00033632,0.0000 2452,0.00000910,-0.00022420,-0.00000108,-0.00058675,-0.00027008,-0.000 03810,0.00084108,0.00044213,-0.00011468,-0.03744906,0.26174326,-0.0039 3581,-0.00070591,0.00605066,0.00005733,-0.00010976,-0.00002211,-0.0021 7445,0.00042589,0.00088869,-0.01059078,0.01308079,0.00082559,0.0004452 4,0.01895696,-0.04228390,-0.00210571,-0.01029958,0.00558837,0.00003198 ,-0.00000214,-0.00000529,0.00029346,-0.00016623,-0.00040000,0.00036849 ,0.00004497,-0.00073103,0.00031695,0.00034100,-0.00019902,-0.00063095, 0.00075180,-0.00065991,0.01764906,-0.02165193,0.03230828,-0.00860764,0 .01398815,-0.00775740,0.00072748,0.00021698,-0.00054398,-0.00014508,0. 00004690,-0.00005941,0.00128773,-0.00093960,-0.00341170,-0.03029466,-0 .00627321,-0.01836100,-0.17244454,0.04077623,-0.06831790,-0.00002779,0 .00002212,-0.00003373,0.00054630,-0.00000052,0.00034588,-0.00010055,0. 00011683,0.00008939,0.00023147,-0.00018840,0.00018832,-0.00055975,-0.0 0017653,0.00016982,-0.00042268,-0.00074236,0.00096342,0.20975384,0.026 20662,-0.01963802,0.01360587,0.00010038,-0.00314138,0.00006059,0.00013 395,-0.00009088,0.00002059,-0.00143663,-0.00149171,-0.00058459,-0.0184 2188,0.00346043,-0.00961723,0.04050446,-0.04600950,0.02100696,0.000032 31,0.00000042,0.00000749,0.00053885,-0.00060556,0.00028880,0.00042163, -0.00012098,0.00020176,-0.00021974,0.00009097,0.00002078,-0.00027631,0 .00012793,-0.00035385,-0.00084347,0.00012540,-0.00044613,-0.04669011,0 .06723558,-0.00778689,0.00723815,0.00231620,-0.00054480,0.00012045,0.0 0147589,-0.00021068,0.00026871,0.00012068,-0.00339975,-0.00080877,0.00 586713,-0.01849359,-0.00334670,-0.00422288,-0.06814773,0.02129590,-0.0 7617671,-0.00004570,0.00002245,0.00000683,0.00034240,0.00000045,0.0000 4943,0.00009471,0.00005058,-0.00023390,0.00046087,-0.00011596,-0.00029 805,-0.00028301,0.00012336,0.00007738,0.00097813,-0.00037880,-0.001761 24,0.09693114,-0.02425106,0.07303098,0.00021146,-0.00032209,0.00019590 ,-0.00035386,-0.00064763,0.00019160,0.00025447,-0.00081506,-0.00411682 ,0.00257263,-0.02337471,0.00176396,-0.00179321,-0.00122327,0.00101157, 0.00012425,0.00046929,0.00007390,0.00006760,-0.00018522,-0.00014333,0. 00001699,0.00001650,-0.00003402,-0.00001141,-0.00006963,-0.00016608,-0 .00023288,0.00029114,0.00032227,-0.03861289,0.02137825,-0.00298490,-0. 00068739,-0.00008196,-0.00041706,0.00006662,-0.00000331,-0.00013199,0. 04166285,0.00040051,-0.00074301,0.00017160,-0.00024708,-0.00028150,-0. 00049118,-0.00080441,-0.00236432,0.00144543,-0.00825749,-0.03276875,0. 00338085,-0.00183499,-0.00057445,-0.00144934,0.00077233,0.00073186,0.0 0032091,0.00027572,0.00027810,0.00002894,-0.00005601,-0.00005697,0.000 01530,-0.00006873,-0.00011972,0.00004440,-0.00177640,0.00011054,0.0002 0319,0.01811242,-0.20780667,0.04876055,-0.00037133,0.00034680,-0.00010 224,-0.00017840,0.00011747,-0.00002293,-0.01368499,0.25254590,-0.00033 603,0.00062020,-0.00027350,0.00064078,0.00021339,-0.00030044,-0.003724 47,0.00055445,0.00448283,-0.00399417,-0.00671039,0.00547000,0.00201465 ,-0.00066282,-0.00139060,-0.00036082,-0.00080493,-0.00022610,-0.000303 49,-0.00017420,0.00025787,-0.00002181,0.00001396,0.00005241,-0.0000740 7,0.00001448,0.00017811,0.00163410,0.00018505,-0.00062544,-0.00098763, 0.05199776,-0.05303667,-0.00039972,-0.00013772,0.00017855,-0.00007637, -0.00002804,0.00023039,0.01387007,-0.05756278,0.04502266,-0.00197349,0 .00298355,-0.00101598,0.00460443,0.00242502,0.00340076,-0.02901557,0.0 0477211,-0.00020694,-0.00355967,-0.00608986,-0.00078407,0.00080657,0.0 0017481,0.00071842,0.00064850,-0.00244313,0.00034357,0.00172255,-0.000 51991,0.00992700,-0.00040638,-0.00057176,-0.00025873,0.00006507,-0.000 70390,0.00010002,0.01276585,0.00503533,-0.01018324,0.00178835,0.005344 34,0.00229919,-0.00008833,0.00052731,0.00004976,-0.00062310,0.00026603 ,-0.00031408,-0.00024639,0.00126408,0.00043474,0.46630094,-0.00572705, 0.00963256,-0.00285489,0.00995833,0.00255994,0.00655437,-0.03209785,0. 01895695,-0.01121145,-0.01995106,-0.02831008,-0.00627441,0.01016746,0. 00107092,0.00619548,-0.00329628,-0.01039205,-0.00134227,-0.00398544,0. 00054032,0.00739613,-0.00022307,-0.00032701,-0.00031308,-0.00024827,0. 00022612,0.00003208,0.04451731,-0.00339814,-0.01854413,0.04011172,-0.0 0141896,-0.01807705,0.00001316,0.00040531,-0.00033012,0.00023284,0.000 01584,-0.00003977,0.00108744,0.00121220,-0.00266039,-0.30829753,0.4095 2372,0.00309968,-0.00376335,0.00163509,-0.00525657,-0.00196677,-0.0043 8766,0.02647055,-0.01004529,0.00538074,0.00727087,0.01411756,0.0016448 7,-0.00320017,-0.00068943,-0.00236637,0.00069907,0.00445771,0.00006417 ,0.00672397,0.00169686,-0.01767927,-0.00017059,-0.00005122,0.00010439, -0.00000117,-0.00006560,0.00028893,-0.02138537,-0.00164293,-0.00560989 ,-0.01478676,-0.00573399,0.00733831,-0.00010588,0.00005355,0.00010521, -0.00006701,-0.00001297,0.00012623,0.00050989,-0.00014922,-0.00051573, 0.10798392,-0.03713695,0.10042580,-0.00577180,0.00856112,-0.00289248,0 .00803281,0.00248460,0.00540555,-0.02705101,0.01837800,-0.01020790,-0. 03731869,-0.03862297,-0.00275680,0.01120622,0.00172196,0.00779811,-0.0 0323360,-0.01095547,-0.00158391,-0.00292398,-0.00170742,0.00322649,0.0 0017968,0.00012123,-0.00006090,-0.00001947,0.00028928,-0.00011734,0.03 506777,0.00086559,-0.01174260,0.04356777,0.00743067,-0.01706515,0.0000 3675,-0.00026241,-0.00024631,0.00044323,-0.00010754,0.00003305,-0.0016 2252,0.00191842,0.00000145,-0.08264375,0.10521456,0.01464947,0.0764206 3,0.00543881,-0.00926255,0.00267195,-0.00902819,-0.00253256,-0.0057565 3,0.02536913,-0.01977013,0.01246192,0.02340312,0.03299688,0.00825915,- 0.01113632,-0.00114572,-0.00689126,0.00317345,0.01056234,0.00136049,0. 00266489,0.00130930,-0.00460176,0.00018115,0.00029510,0.00025334,0.000 02847,-0.00006963,0.00001972,-0.03898456,-0.01147441,0.01966399,-0.045 73691,-0.00702680,0.02041519,-0.00004907,-0.00034691,0.00021951,-0.000 19288,-0.00002098,0.00002787,0.00159311,-0.00329083,-0.00038513,0.1646 5052,-0.32713927,-0.00824335,-0.12108037,0.35174620,0.00354410,-0.0056 4022,0.00172213,-0.00477543,-0.00144371,-0.00300475,0.01608614,-0.0118 6095,0.00540346,0.02443040,0.02554609,0.00588262,-0.00858292,-0.000846 79,-0.00500248,0.00243325,0.00705429,0.00131328,0.00153738,0.00086208, -0.00197433,-0.00004062,-0.00004427,0.00002267,0.00006360,-0.00018384, -0.00007413,-0.01925521,0.00408275,0.00936229,-0.02582432,-0.00640131, -0.00098959,0.00014548,0.00021182,-0.00003342,-0.00027275,0.00011808,- 0.00020445,0.00004946,-0.00111633,0.00119446,0.00850225,0.00716256,-0. 02507665,0.00498633,-0.02365943,0.02772236,0.00073887,-0.00111972,0.00 029195,-0.00203700,-0.00113615,-0.00158968,0.00719458,-0.00246505,0.00 350102,-0.00041944,0.00324446,0.00116114,0.00019705,-0.00025222,-0.000 07185,-0.00066777,0.00085590,-0.00040437,-0.00083191,-0.00019670,-0.00 204331,0.00025133,0.00037008,0.00020296,-0.00009401,0.00049686,0.00001 690,-0.01786554,-0.00319276,0.00857417,-0.00271370,-0.00028340,0.00031 675,0.00007857,-0.00032981,0.00002904,0.00045386,-0.00019932,0.0002757 1,-0.00003093,-0.00063037,0.00003102,-0.37210235,0.16568172,-0.1278682 0,-0.00944601,-0.00251750,-0.00825958,0.39807669,-0.00010201,-0.000089 00,-0.00005769,0.00012721,0.00044352,0.00033339,-0.00214702,0.00079572 ,-0.00107818,0.00059615,-0.00085015,-0.00023291,-0.00038736,0.00016982 ,-0.00019982,0.00040657,0.00005215,0.00022270,0.00040410,-0.00012536,0 .00032789,-0.00001821,-0.00007044,-0.00003370,0.00013729,-0.00026370,- 0.00005251,0.00082055,0.00236813,-0.00115836,0.00146969,-0.00002808,-0 .00082702,-0.00002200,-0.00000242,0.00001084,-0.00015008,0.00005396,-0 .00009084,-0.00012730,-0.00004068,0.00021913,0.13379991,-0.06932251,0. 04807412,0.02410333,-0.01413158,0.00897424,-0.15932066,0.08175259,0.00 030894,-0.00069581,0.00014112,-0.00077533,-0.00046961,-0.00032147,0.00 303129,-0.00084656,0.00112305,0.00063929,0.00143588,0.00082989,-0.0003 3846,-0.00007867,-0.00010180,-0.00008600,0.00052577,-0.00003266,-0.000 83398,0.00028492,-0.00141494,0.00014972,0.00017496,0.00006274,-0.00005 673,0.00020444,-0.00008744,-0.00056275,-0.00171210,0.00566117,-0.00130 577,0.00036567,0.00056086,0.00004385,-0.00015199,-0.00000030,0.0001593 4,-0.00007110,0.00006344,-0.00006037,-0.00037770,0.00016348,-0.1254349 3,0.06234913,-0.05736420,-0.00049459,-0.00716551,0.00083019,0.12700948 ,-0.05422742,0.05112789,-0.00004813,-0.00001985,-0.00019407,0.00002359 ,0.00031113,0.00005711,-0.00146787,0.00009913,0.00076848,-0.02546386,- 0.00932939,-0.01957011,0.00089534,-0.00144753,-0.00388526,-0.00021441, -0.00008697,0.00015537,0.00046551,-0.00029796,0.00015323,0.00000323,-0 .00001100,-0.00000711,0.00000919,-0.00004418,0.00005775,0.00021772,-0. 00031114,-0.00055293,-0.13651404,0.02293470,-0.09015404,0.00004596,-0. 00007720,0.00005326,-0.00028639,-0.00000704,0.00026600,-0.00127423,0.0 0502644,-0.00844723,0.00079955,0.00152946,0.00319583,-0.00386249,0.001 70314,0.00410615,-0.00042443,-0.00052515,-0.00063072,0.16698730,-0.000 07632,0.00035924,0.00002372,0.00025543,0.00007950,0.00035111,-0.001099 96,-0.00100722,-0.00126584,-0.01888420,0.00266753,-0.01220898,-0.00159 433,-0.00144055,0.00078787,-0.00050535,0.00002626,-0.00025949,0.000337 82,0.00034367,0.00049200,-0.00001867,-0.00003488,-0.00003468,0.0000308 9,0.00003988,-0.00002276,-0.00013292,-0.00191169,-0.00032671,0.0225117 8,-0.03866272,0.01992767,0.00005518,-0.00005761,0.00001176,0.00006865, -0.00006890,-0.00011791,0.01570216,-0.00705345,0.01509466,0.00144847,- 0.00097940,-0.00248619,0.00144648,-0.00071485,-0.00256643,-0.00027107, 0.00014664,0.00006478,-0.01926764,0.04817821,0.00093638,-0.00164263,0. 00071067,-0.00131811,-0.00038915,-0.00087047,0.00466182,-0.00419930,0. 00015313,-0.00934145,0.00484382,-0.00190395,-0.00522455,-0.00046938,0. 00306385,0.00084632,0.00216643,0.00009018,0.00058857,-0.00012460,-0.00 007364,-0.00004824,-0.00004551,0.00001233,0.00002332,-0.00008850,-0.00 002395,-0.00499209,-0.00072171,0.00127128,-0.10215578,0.01638188,-0.10 845322,0.00005425,0.00012703,-0.00001601,0.00010038,0.00003281,-0.0004 9542,-0.01016922,0.00709788,-0.00064720,0.00220901,0.00220729,-0.00220 054,0.00974258,-0.00750701,-0.01542505,-0.00075153,0.00018536,-0.00070 231,0.11474855,-0.01760274,0.12558064,-0.00007887,0.00056173,-0.000019 35,-0.00151169,0.00042836,0.00111422,-0.01542399,0.03161473,-0.0063409 2,-0.00177246,-0.00058281,-0.00385047,0.00027722,0.00058037,0.00021362 ,-0.00019400,-0.00038351,0.00002472,0.00480806,-0.01024806,-0.00301801 ,0.00003480,-0.00008817,-0.00016254,-0.00074178,-0.00041617,-0.0004999 3,-0.04422014,0.04090521,-0.00025422,0.00105979,-0.00009723,-0.0002840 3,-0.00006536,0.00007621,-0.00015716,0.00000203,0.00000097,-0.00002367 ,-0.00011122,0.00014050,0.00009882,0.00115905,-0.00468973,0.00223969,- 0.00106352,0.00052280,0.00112769,-0.00035960,0.00093458,-0.00076326,0. 00010842,-0.00000594,0.00009008,0.05809294,0.00005795,-0.00070928,0.00 003517,-0.00048158,-0.00025818,0.00011051,0.01854631,-0.01637941,0.005 70098,0.00175743,0.00043474,-0.00056541,-0.00034621,-0.00010392,-0.000 12453,0.00003300,0.00032123,0.00004720,-0.00078722,-0.01896642,-0.0064 7453,0.00008724,0.00016079,0.00000782,-0.00027581,0.00043128,-0.000153 06,0.04377502,-0.21564737,0.00415732,-0.00044661,-0.00005959,0.0003299 6,0.00005090,-0.00005913,-0.00002973,0.00006362,-0.00004008,0.00002488 ,-0.00000252,-0.00024225,0.00021330,-0.00407013,-0.00285411,0.00358716 ,0.00020366,0.00001437,-0.00024881,0.00126719,-0.00085948,0.00039194,- 0.00017887,0.00008985,-0.00025228,-0.05925389,0.25472709,0.00005463,-0 .00014796,-0.00000852,0.00050489,0.00036644,-0.00274183,-0.00630145,0. 00972077,0.00317171,-0.00190231,0.00170701,0.00465448,-0.00017939,-0.0 0008966,-0.00026277,0.00016467,0.00013051,-0.00010853,-0.00178112,-0.0 1358562,0.00303401,-0.00011957,0.00000011,0.00024883,-0.00052898,-0.00 012931,0.00024178,-0.00198759,0.00362936,-0.03499734,-0.00150402,-0.00 015437,0.00058595,-0.00008725,0.00001443,0.00016575,-0.00004626,0.0000 0128,0.00002770,0.00023503,-0.00019726,-0.00021439,0.00222876,0.006888 96,-0.00191233,0.00132676,-0.00114471,-0.00167004,-0.00042193,-0.00038 942,-0.00053944,-0.00011950,0.00013775,-0.00007178,0.01046442,-0.00675 823,0.03039746||0.00000039,-0.00000012,0.00000022,-0.00000060,0.000000 02,0.00000008,0.00000334,-0.00000045,0.00000187,-0.00000054,-0.0000003 6,-0.00000068,-0.00000003,-0.00000063,0.00000004,-0.00000012,0.0000002 3,0.00000019,0.00000058,-0.00000035,-0.00000180,-0.00000001,-0.0000000 3,-0.00000003,0.00000003,0.00000002,0.00000002,-0.00000771,0.00000047, -0.00000230,0.00000018,0.00000047,-0.00000029,0.00000005,0.,-0.0000001 3,0.00000003,0.,0.00000001,-0.00000071,0.00000055,0.00000037,-0.000001 79,-0.00000127,0.00000957,0.00000120,0.00000050,-0.00000303,0.00000564 ,0.00000121,-0.00000504,0.00000036,-0.00000049,0.00000065,-0.00000028, 0.00000022,0.00000028|||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 17:47:33 2018.