Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3024. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wedne sday Fresh Start\DA\cheletropic_PM6_product_transitionstate_notfrozen.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65572 0.72941 -0.64564 C -0.65613 -0.73044 -0.64487 C -1.80208 -1.41344 -0.05829 C -2.85307 -0.72329 0.44651 C -2.85245 0.7247 0.44613 C -1.80096 1.41369 -0.05921 C 0.48561 1.41227 -0.99193 C 0.48485 -1.4142 -0.98991 H -1.78473 -2.5032 -0.058 H -3.72007 -1.23065 0.86838 H -3.71894 1.23301 0.86792 H -1.78269 2.50343 -0.05948 H 1.17745 1.09022 -1.76447 H 1.17753 -1.094 -1.76244 H 0.60104 -2.46643 -0.75671 H 0.60252 2.4648 -0.76052 O 1.42075 0.00103 1.73989 O 3.12609 -0.00034 -0.17967 S 1.8108 0.00032 0.37042 Add virtual bond connecting atoms S19 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S19 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S19 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S19 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3744 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.3676 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,19) 2.3684 calculate D2E/DX2 analytically ! ! R19 R(13,19) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,19) 2.4794 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9775 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8168 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3796 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9764 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8154 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3829 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4127 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4373 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5944 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6237 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4125 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1435 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4365 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1238 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.2126 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 91.3477 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7857 calculate D2E/DX2 analytically ! ! A23 A(16,7,19) 113.3186 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1632 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 121.1959 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 91.3433 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7715 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3382 calculate D2E/DX2 analytically ! ! A29 A(7,19,8) 73.2814 calculate D2E/DX2 analytically ! ! A30 A(7,19,14) 67.993 calculate D2E/DX2 analytically ! ! A31 A(7,19,17) 113.5645 calculate D2E/DX2 analytically ! ! A32 A(7,19,18) 107.1349 calculate D2E/DX2 analytically ! ! A33 A(8,19,13) 67.9727 calculate D2E/DX2 analytically ! ! A34 A(8,19,17) 113.5368 calculate D2E/DX2 analytically ! ! A35 A(8,19,18) 107.1336 calculate D2E/DX2 analytically ! ! A36 A(13,19,14) 52.2691 calculate D2E/DX2 analytically ! ! A37 A(13,19,17) 139.2854 calculate D2E/DX2 analytically ! ! A38 A(13,19,18) 84.4697 calculate D2E/DX2 analytically ! ! A39 A(14,19,17) 139.2508 calculate D2E/DX2 analytically ! ! A40 A(14,19,18) 84.4634 calculate D2E/DX2 analytically ! ! A41 A(17,19,18) 128.5939 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0296 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7144 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7684 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0243 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4817 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5003 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0517 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9303 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8208 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.9818 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -45.4776 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7978 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.3996 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 123.9038 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4408 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5401 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0157 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9652 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8291 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.9468 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 45.4277 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7845 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4396 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -123.9587 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4985 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8009 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5245 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1761 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0098 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7001 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7216 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0117 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4998 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5244 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8016 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.1742 calculate D2E/DX2 analytically ! ! D37 D(1,7,19,8) 50.4104 calculate D2E/DX2 analytically ! ! D38 D(1,7,19,14) 77.169 calculate D2E/DX2 analytically ! ! D39 D(1,7,19,17) -58.488 calculate D2E/DX2 analytically ! ! D40 D(1,7,19,18) 153.6655 calculate D2E/DX2 analytically ! ! D41 D(16,7,19,8) 175.4825 calculate D2E/DX2 analytically ! ! D42 D(16,7,19,14) -157.7589 calculate D2E/DX2 analytically ! ! D43 D(16,7,19,17) 66.584 calculate D2E/DX2 analytically ! ! D44 D(16,7,19,18) -81.2625 calculate D2E/DX2 analytically ! ! D45 D(2,8,19,7) -50.4067 calculate D2E/DX2 analytically ! ! D46 D(2,8,19,13) -77.1675 calculate D2E/DX2 analytically ! ! D47 D(2,8,19,17) 58.527 calculate D2E/DX2 analytically ! ! D48 D(2,8,19,18) -153.6634 calculate D2E/DX2 analytically ! ! D49 D(15,8,19,7) -175.4639 calculate D2E/DX2 analytically ! ! D50 D(15,8,19,13) 157.7753 calculate D2E/DX2 analytically ! ! D51 D(15,8,19,17) -66.5302 calculate D2E/DX2 analytically ! ! D52 D(15,8,19,18) 81.2794 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655720 0.729408 -0.645638 2 6 0 -0.656129 -0.730436 -0.644866 3 6 0 -1.802079 -1.413442 -0.058291 4 6 0 -2.853065 -0.723290 0.446509 5 6 0 -2.852452 0.724696 0.446134 6 6 0 -1.800955 1.413692 -0.059209 7 6 0 0.485608 1.412273 -0.991928 8 6 0 0.484849 -1.414201 -0.989914 9 1 0 -1.784732 -2.503197 -0.058002 10 1 0 -3.720072 -1.230646 0.868380 11 1 0 -3.718938 1.233008 0.867917 12 1 0 -1.782690 2.503433 -0.059483 13 1 0 1.177449 1.090216 -1.764471 14 1 0 1.177530 -1.094004 -1.762435 15 1 0 0.601040 -2.466427 -0.756713 16 1 0 0.602515 2.464796 -0.760518 17 8 0 1.420754 0.001029 1.739893 18 8 0 3.126094 -0.000335 -0.179673 19 16 0 1.810798 0.000317 0.370424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459844 0.000000 3 C 2.500184 1.457316 0.000000 4 C 2.851568 2.453096 1.354882 0.000000 5 C 2.453084 2.851583 2.435028 1.447986 0.000000 6 C 1.457294 2.500181 2.827134 2.435031 1.354892 7 C 1.374355 2.452594 3.753646 4.216215 3.699112 8 C 2.452444 1.374199 2.469405 3.698965 4.216004 9 H 3.474150 2.181934 1.089893 2.136337 3.437073 10 H 3.940091 3.453675 2.137950 1.089535 2.180463 11 H 3.453660 3.940105 3.396455 2.180464 1.089532 12 H 2.181927 3.474150 3.916923 3.437073 2.136339 13 H 2.177723 2.816078 4.249346 4.941890 4.610909 14 H 2.816536 2.177946 3.447349 4.611134 4.942287 15 H 3.435862 2.146310 2.715060 4.051803 4.853526 16 H 2.146608 3.436141 4.616917 4.854054 4.052253 17 O 3.245464 3.245853 3.952322 4.523606 4.523029 18 O 3.879660 3.880034 5.128206 6.055172 6.054776 19 S 2.765442 2.765961 3.903254 4.720277 4.719784 6 7 8 9 10 6 C 0.000000 7 C 2.469481 0.000000 8 C 3.753411 2.826475 0.000000 9 H 3.916923 4.621425 2.684282 0.000000 10 H 3.396462 5.304103 4.600903 2.494616 0.000000 11 H 2.137959 4.601018 5.303874 4.307866 2.463654 12 H 1.089894 2.684261 4.621179 5.006631 4.307868 13 H 3.447237 1.085904 2.711409 4.959755 6.025281 14 H 4.249811 2.711800 1.085874 3.696744 5.561148 15 H 4.616429 3.887540 1.084003 2.486254 4.779131 16 H 2.715386 1.083985 3.887555 5.556387 5.915603 17 O 3.951176 3.213869 3.214131 4.447327 5.357672 18 O 5.127358 3.102803 3.103495 5.513196 7.034349 19 S 3.902175 2.367647 2.368443 4.402155 5.688036 11 12 13 14 15 11 H 0.000000 12 H 2.494616 0.000000 13 H 5.560977 3.696835 0.000000 14 H 6.025706 4.960292 2.184221 0.000000 15 H 5.915019 5.555880 3.741328 1.796486 0.000000 16 H 4.779546 2.486392 1.796647 3.741596 4.931225 17 O 5.356729 4.445428 3.677784 3.677575 3.604624 18 O 7.033708 5.511757 2.738267 2.738275 3.576378 19 S 5.687267 4.400405 2.479272 2.479446 2.969643 16 17 18 19 16 H 0.000000 17 O 3.604403 0.000000 18 O 3.575291 2.567668 0.000000 19 S 2.968608 1.423931 1.425697 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655720 -0.729408 -0.645638 2 6 0 0.656129 0.730436 -0.644866 3 6 0 1.802079 1.413442 -0.058291 4 6 0 2.853065 0.723290 0.446509 5 6 0 2.852452 -0.724696 0.446134 6 6 0 1.800955 -1.413692 -0.059209 7 6 0 -0.485608 -1.412273 -0.991928 8 6 0 -0.484849 1.414201 -0.989914 9 1 0 1.784732 2.503197 -0.058002 10 1 0 3.720072 1.230646 0.868380 11 1 0 3.718938 -1.233008 0.867917 12 1 0 1.782690 -2.503433 -0.059483 13 1 0 -1.177449 -1.090216 -1.764471 14 1 0 -1.177530 1.094004 -1.762435 15 1 0 -0.601040 2.466427 -0.756713 16 1 0 -0.602515 -2.464796 -0.760518 17 8 0 -1.420754 -0.001029 1.739893 18 8 0 -3.126094 0.000335 -0.179673 19 16 0 -1.810798 -0.000317 0.370424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0054597 0.7011804 0.6546686 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239131143633 -1.378381286017 -1.220079022458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239904022260 1.380324070725 -1.218620153884 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.405435675182 2.671018373041 -0.110154047486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391511393832 1.366820116916 0.843779704394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.390353010917 -1.369476867344 0.843071057095 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.403311660504 -2.671490627944 -0.111888816076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.917666195105 -2.668809136887 -1.874472285015 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916231930456 2.672452644845 -1.870666376584 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.372654581502 4.730356874753 -0.109607916634 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029917172398 2.325584020291 1.641000357801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.027774255638 -2.330047325912 1.640125414602 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.368795827139 -4.730802673963 -0.112406601037 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 -2.225056216878 -2.060209616884 -3.334366980893 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 -2.225209313663 2.067367997087 -3.330519498486 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 H15 Shell 15 S 6 bf 39 - 39 -1.135801113517 4.660871613206 -1.429980352668 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 H16 Shell 16 S 6 bf 40 - 40 -1.138588394163 -4.657789357000 -1.437170760604 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 O17 Shell 17 SP 6 bf 41 - 44 -2.684836048085 -0.001944482611 3.287921249051 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 O18 Shell 18 SP 6 bf 45 - 48 -5.907461611558 0.000633081217 -0.339532784948 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.421912387869 -0.000599002777 0.699999891574 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 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 337.7171661929 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) = 0.400182067762E-02 A.U. after 22 cycles NFock= 21 Conv=0.33D-08 -V/T= 1.0001 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=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=6.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.68D-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 -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78217 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46678 -0.44361 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32948 -0.32939 Alpha virt. eigenvalues -- -0.05483 -0.01557 0.01626 0.02779 0.04674 Alpha virt. eigenvalues -- 0.08206 0.10206 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16995 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19753 0.20192 0.20425 0.20817 0.21389 Alpha virt. eigenvalues -- 0.21511 0.21533 0.22060 0.28956 0.29297 Alpha virt. eigenvalues -- 0.30125 0.30215 0.33744 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06072 0.41294 -0.05993 -0.25020 0.30076 2 1PX -0.02544 0.02946 -0.00359 0.18555 0.00019 3 1PY 0.01005 0.06033 -0.00587 -0.02719 -0.20439 4 1PZ 0.00350 0.03337 0.00412 0.06587 0.01887 5 2 C 1S 0.06071 0.41300 -0.05995 -0.25030 -0.30069 6 1PX -0.02543 0.02942 -0.00359 0.18558 -0.00035 7 1PY -0.01005 -0.06035 0.00585 0.02695 -0.20439 8 1PZ 0.00349 0.03329 0.00412 0.06585 -0.01907 9 3 C 1S 0.01808 0.32668 -0.04944 0.17461 -0.38234 10 1PX -0.00966 -0.01732 -0.00025 0.15218 0.03732 11 1PY -0.00713 -0.11647 0.01679 -0.06363 0.00330 12 1PZ -0.00276 -0.00819 0.00171 0.06939 0.01753 13 4 C 1S 0.00849 0.29612 -0.04827 0.38775 -0.17283 14 1PX -0.00570 -0.09898 0.01430 -0.03800 0.07629 15 1PY -0.00161 -0.04470 0.00729 -0.06441 -0.11995 16 1PZ -0.00227 -0.04781 0.00744 -0.01981 0.03661 17 5 C 1S 0.00849 0.29610 -0.04827 0.38776 0.17280 18 1PX -0.00570 -0.09893 0.01429 -0.03796 -0.07638 19 1PY 0.00162 0.04482 -0.00731 0.06444 -0.11987 20 1PZ -0.00227 -0.04780 0.00744 -0.01979 -0.03670 21 6 C 1S 0.01808 0.32666 -0.04942 0.17468 0.38236 22 1PX -0.00966 -0.01721 -0.00027 0.15220 -0.03733 23 1PY 0.00714 0.11649 -0.01679 0.06347 0.00333 24 1PZ -0.00276 -0.00812 0.00170 0.06944 -0.01757 25 7 C 1S 0.06754 0.19929 -0.05048 -0.31639 0.30276 26 1PX -0.00849 0.08851 0.00013 -0.05475 0.09976 27 1PY 0.02724 0.06514 -0.01346 -0.07968 -0.00185 28 1PZ 0.01852 0.02939 0.00665 -0.00873 0.03429 29 8 C 1S 0.06749 0.19935 -0.05046 -0.31645 -0.30266 30 1PX -0.00848 0.08852 0.00011 -0.05476 -0.09980 31 1PY -0.02725 -0.06523 0.01345 0.07971 -0.00180 32 1PZ 0.01846 0.02930 0.00666 -0.00863 -0.03426 33 9 H 1S 0.00609 0.09959 -0.01551 0.04583 -0.17473 34 10 H 1S 0.00150 0.08380 -0.01431 0.14411 -0.06975 35 11 H 1S 0.00150 0.08379 -0.01430 0.14411 0.06974 36 12 H 1S 0.00609 0.09957 -0.01551 0.04587 0.17474 37 13 H 1S 0.03845 0.06964 -0.03632 -0.14310 0.09388 38 14 H 1S 0.03844 0.06963 -0.03629 -0.14308 -0.09381 39 15 H 1S 0.02307 0.06506 -0.01688 -0.10630 -0.14074 40 16 H 1S 0.02310 0.06503 -0.01689 -0.10627 0.14077 41 17 O 1S 0.44559 0.02196 0.58782 0.06715 -0.00006 42 1PX -0.09713 0.01910 -0.02892 -0.02640 0.00002 43 1PY 0.00013 0.00000 0.00008 0.00000 -0.01148 44 1PZ -0.24603 -0.00896 -0.18221 -0.00628 -0.00001 45 18 O 1S 0.42852 -0.15898 -0.57001 0.08760 -0.00005 46 1PX 0.22791 -0.04887 -0.17940 0.00863 0.00000 47 1PY -0.00013 0.00003 0.00008 -0.00002 -0.01146 48 1PZ 0.12360 -0.03189 -0.04343 0.03043 -0.00003 49 19 S 1S 0.63390 -0.02783 -0.00735 -0.02248 0.00005 50 1PX -0.15129 0.12113 0.30252 -0.09611 0.00007 51 1PY -0.00003 -0.00003 -0.00025 -0.00002 -0.04853 52 1PZ 0.14328 0.00170 0.36641 0.07517 -0.00009 53 1D 0 0.04144 0.00567 0.07699 0.00425 0.00000 54 1D+1 0.07309 -0.01519 -0.00916 0.01605 -0.00001 55 1D-1 -0.00008 0.00001 -0.00004 -0.00001 0.00366 56 1D+2 0.05209 -0.01265 -0.04376 0.00716 0.00000 57 1D-2 -0.00007 0.00001 0.00003 -0.00001 -0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.91015 -0.85897 -0.78217 -0.73673 -0.73124 1 1 C 1S 0.13116 -0.19815 0.20640 -0.21138 -0.02936 2 1PX -0.15861 -0.21366 -0.04174 -0.13343 0.03368 3 1PY -0.08660 -0.07059 0.31045 0.12618 0.04736 4 1PZ -0.05877 -0.08269 -0.03349 -0.06269 0.05941 5 2 C 1S -0.13125 -0.19802 0.20637 0.21130 -0.02976 6 1PX 0.15854 -0.21371 -0.04193 0.13370 0.03337 7 1PY -0.08674 0.07088 -0.31041 0.12590 -0.04767 8 1PZ 0.05856 -0.08256 -0.03380 0.06283 0.05915 9 3 C 1S 0.28198 -0.18684 -0.29078 0.12663 0.03950 10 1PX 0.16707 0.14966 -0.01813 -0.26166 0.01114 11 1PY -0.01307 0.01745 -0.19785 0.01185 -0.01227 12 1PZ 0.07692 0.07983 -0.01361 -0.13099 0.01569 13 4 C 1S 0.28042 0.29483 0.10221 -0.24447 -0.03358 14 1PX -0.06399 0.15310 0.10907 -0.06771 -0.05667 15 1PY 0.18575 -0.11628 -0.20268 -0.15077 0.03145 16 1PZ -0.03176 0.07634 0.05047 -0.03392 -0.02276 17 5 C 1S -0.28031 0.29496 0.10219 0.24439 -0.03409 18 1PX 0.06418 0.15318 0.10922 0.06742 -0.05685 19 1PY 0.18570 0.11603 0.20257 -0.15091 -0.03107 20 1PZ 0.03188 0.07641 0.05060 0.03380 -0.02285 21 6 C 1S -0.28202 -0.18676 -0.29078 -0.12653 0.03978 22 1PX -0.16700 0.14974 -0.01800 0.26167 0.01060 23 1PY -0.01290 -0.01762 0.19788 0.01160 0.01223 24 1PZ -0.07694 0.07988 -0.01349 0.13107 0.01545 25 7 C 1S 0.35986 0.28070 -0.16838 0.24327 -0.08864 26 1PX 0.03074 -0.10643 0.06147 -0.20060 -0.06975 27 1PY -0.00314 -0.00997 0.17410 -0.06866 0.05506 28 1PZ 0.00221 -0.04938 0.01195 -0.08769 0.04800 29 8 C 1S -0.35973 0.28084 -0.16838 -0.24352 -0.08799 30 1PX -0.03081 -0.10641 0.06139 0.20051 -0.07013 31 1PY -0.00313 0.01011 -0.17416 -0.06898 -0.05489 32 1PZ -0.00225 -0.04934 0.01173 0.08761 0.04763 33 9 H 1S 0.11674 -0.07305 -0.24978 0.06685 0.00918 34 10 H 1S 0.13800 0.18813 0.05356 -0.19405 -0.03976 35 11 H 1S -0.13793 0.18820 0.05355 0.19395 -0.04018 36 12 H 1S -0.11676 -0.07302 -0.24977 -0.06684 0.00933 37 13 H 1S 0.14833 0.19270 -0.08300 0.20655 -0.02114 38 14 H 1S -0.14824 0.19277 -0.08306 -0.20670 -0.02060 39 15 H 1S -0.16439 0.13492 -0.18089 -0.15858 -0.06247 40 16 H 1S 0.16444 0.13487 -0.18090 0.15846 -0.06290 41 17 O 1S -0.00005 -0.06142 -0.00526 -0.00052 -0.49785 42 1PX 0.00002 0.01716 0.00463 -0.00007 -0.05798 43 1PY -0.01826 0.00001 0.00002 -0.03523 0.00017 44 1PZ -0.00003 -0.02298 -0.00208 -0.00031 -0.28191 45 18 O 1S -0.00010 -0.12079 0.02812 -0.00058 -0.49638 46 1PX 0.00001 0.02790 -0.00613 0.00030 0.26859 47 1PY -0.02047 0.00001 0.00002 -0.04503 -0.00008 48 1PZ -0.00004 -0.02671 0.00337 0.00006 0.09305 49 19 S 1S 0.00009 0.09478 -0.00697 0.00058 0.50447 50 1PX 0.00008 0.08002 0.00410 0.00007 0.06764 51 1PY -0.06997 0.00003 0.00004 -0.09159 0.00009 52 1PZ -0.00011 -0.07209 0.00408 -0.00015 -0.05756 53 1D 0 0.00001 0.00158 -0.00217 0.00001 -0.00669 54 1D+1 -0.00002 -0.01223 0.00061 -0.00002 -0.00940 55 1D-1 0.00591 0.00001 0.00000 0.00685 0.00001 56 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00920 57 1D-2 -0.00545 0.00001 0.00000 -0.00141 0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60119 -0.55496 -0.55254 1 1 C 1S 0.09116 -0.03612 0.20630 -0.06016 -0.03545 2 1PX -0.15954 -0.11667 -0.15298 -0.21479 -0.01756 3 1PY -0.08581 0.24202 -0.08116 -0.06332 -0.00584 4 1PZ -0.04435 -0.09962 -0.06045 0.19833 -0.05930 5 2 C 1S 0.09121 -0.03631 -0.20618 -0.06046 0.03497 6 1PX -0.15953 -0.11662 0.15320 -0.21468 0.01591 7 1PY 0.08595 -0.24191 -0.08096 0.06325 -0.00522 8 1PZ -0.04429 -0.09979 0.06029 0.19800 0.06070 9 3 C 1S 0.01669 0.07907 0.18142 -0.00932 0.01520 10 1PX -0.04751 0.24751 -0.02748 0.03366 -0.01257 11 1PY 0.28503 0.10189 0.21384 -0.04431 -0.11431 12 1PZ -0.00980 0.10537 -0.01301 0.17762 0.01176 13 4 C 1S 0.03383 -0.02871 -0.19129 0.01643 0.00969 14 1PX 0.29629 -0.09767 -0.13502 -0.17955 -0.05671 15 1PY 0.14636 0.28807 -0.08717 -0.01957 -0.00567 16 1PZ 0.15058 -0.05447 -0.06534 0.03381 -0.02068 17 5 C 1S 0.03376 -0.02848 0.19133 0.01657 -0.00954 18 1PX 0.29612 -0.09778 0.13526 -0.17970 0.05528 19 1PY -0.14665 -0.28807 -0.08697 0.01970 -0.00544 20 1PZ 0.15051 -0.05454 0.06546 0.03377 0.02092 21 6 C 1S 0.01676 0.07887 -0.18147 -0.00932 -0.01527 22 1PX -0.04778 0.24746 0.02725 0.03350 0.01270 23 1PY -0.28504 -0.10196 0.21380 0.04487 -0.11397 24 1PZ -0.00999 0.10546 0.01286 0.17772 -0.01050 25 7 C 1S -0.08109 -0.04425 -0.01270 0.00088 0.04277 26 1PX 0.23807 -0.12610 0.26940 0.04851 0.05469 27 1PY 0.09832 0.28322 0.21962 0.04001 -0.10435 28 1PZ 0.12306 -0.14852 0.07506 0.26641 -0.07894 29 8 C 1S -0.08111 -0.04421 0.01270 0.00120 -0.04272 30 1PX 0.23820 -0.12659 -0.26915 0.04894 -0.05414 31 1PY -0.09866 -0.28265 0.22011 -0.03949 -0.10468 32 1PZ 0.12284 -0.14889 -0.07460 0.26555 0.08076 33 9 H 1S 0.19056 0.09626 0.24196 -0.03756 -0.07543 34 10 H 1S 0.25362 0.00748 -0.21491 -0.09174 -0.03424 35 11 H 1S 0.25355 0.00772 0.21504 -0.09175 0.03346 36 12 H 1S 0.19064 0.09601 -0.24196 -0.03807 0.07514 37 13 H 1S -0.18422 0.16305 -0.11137 -0.14590 0.00781 38 14 H 1S -0.18434 0.16308 0.11132 -0.14572 -0.00895 39 15 H 1S -0.09789 -0.20734 0.16466 0.00691 -0.07712 40 16 H 1S -0.09787 -0.20756 -0.16453 0.00622 0.07721 41 17 O 1S -0.07524 0.11326 -0.00010 -0.08086 -0.00051 42 1PX -0.02536 0.09345 -0.00007 0.27959 0.00098 43 1PY 0.00000 0.00010 0.05231 -0.00193 0.52315 44 1PZ -0.05537 0.07510 -0.00006 -0.23691 -0.00090 45 18 O 1S 0.00108 0.04720 -0.00001 0.25080 0.00098 46 1PX -0.01094 -0.00082 -0.00001 -0.22721 -0.00088 47 1PY -0.00005 0.00023 0.06693 -0.00177 0.52599 48 1PZ 0.04996 -0.11840 0.00014 -0.28912 -0.00066 49 19 S 1S 0.02242 -0.01769 0.00000 0.06095 0.00019 50 1PX -0.01026 0.08501 -0.00003 0.34078 0.00136 51 1PY -0.00007 0.00027 0.07802 -0.00227 0.57679 52 1PZ 0.05237 -0.11611 0.00014 -0.06328 0.00028 53 1D 0 -0.00614 0.00690 -0.00001 0.01572 0.00010 54 1D+1 -0.00178 0.00398 -0.00001 0.03662 0.00010 55 1D-1 0.00000 0.00000 -0.00011 -0.00013 0.03168 56 1D+2 0.00763 -0.00207 0.00000 -0.01320 -0.00007 57 1D-2 0.00000 -0.00001 -0.00734 0.00012 -0.03644 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53271 -0.52192 -0.51225 1 1 C 1S -0.00991 0.04515 -0.03331 0.02212 -0.05436 2 1PX -0.14100 0.18390 -0.21322 -0.08007 0.03438 3 1PY -0.03841 0.01162 -0.16589 0.02732 -0.26629 4 1PZ -0.19173 0.05727 -0.03162 -0.10891 -0.14927 5 2 C 1S -0.01003 -0.04523 -0.03340 -0.02228 -0.05418 6 1PX -0.14128 -0.18402 -0.21293 0.08053 0.03436 7 1PY 0.03867 0.01197 0.16601 0.02785 0.26640 8 1PZ -0.19165 -0.05692 -0.03116 0.10877 -0.14945 9 3 C 1S -0.02036 -0.05664 -0.01016 -0.06305 0.04864 10 1PX 0.20069 -0.02361 0.08503 -0.07458 -0.08907 11 1PY -0.04780 0.44868 -0.03112 -0.09130 0.09218 12 1PZ 0.03049 0.00987 0.08717 0.00062 -0.17907 13 4 C 1S 0.02479 -0.03355 0.03446 0.05291 0.02393 14 1PX -0.15369 0.24586 -0.18181 0.08188 0.02147 15 1PY 0.04252 0.02349 -0.07915 0.01458 -0.33741 16 1PZ -0.12605 0.12672 -0.04867 0.05498 -0.11581 17 5 C 1S 0.02485 0.03356 0.03441 -0.05290 0.02400 18 1PX -0.15399 -0.24587 -0.18152 -0.08159 0.02187 19 1PY -0.04230 0.02390 0.07931 0.01553 0.33744 20 1PZ -0.12625 -0.12672 -0.04859 -0.05509 -0.11552 21 6 C 1S -0.02030 0.05665 -0.01016 0.06320 0.04852 22 1PX 0.20075 0.02387 0.08505 0.07396 -0.08924 23 1PY 0.04821 0.44867 0.03058 -0.09157 -0.09187 24 1PZ 0.03049 -0.00955 0.08711 -0.00115 -0.17904 25 7 C 1S 0.05295 0.02345 0.01197 0.03734 -0.03091 26 1PX 0.18516 -0.12694 0.20313 -0.07015 0.06657 27 1PY 0.01376 -0.05500 0.09476 0.42086 0.23871 28 1PZ -0.05402 -0.10488 0.11677 -0.28125 -0.17003 29 8 C 1S 0.05295 -0.02351 0.01193 -0.03747 -0.03077 30 1PX 0.18519 0.12697 0.20309 0.07037 0.06629 31 1PY -0.01383 -0.05528 -0.09435 0.41985 -0.23964 32 1PZ -0.05391 0.10503 0.11689 0.28117 -0.17140 33 9 H 1S -0.04883 0.29418 -0.03156 -0.09081 0.09262 34 10 H 1S -0.09842 0.16699 -0.13001 0.09927 -0.12597 35 11 H 1S -0.09860 -0.16705 -0.12989 -0.09942 -0.12583 36 12 H 1S -0.04923 -0.29418 -0.03127 0.09104 0.09247 37 13 H 1S -0.04728 0.10679 -0.12552 0.26510 0.10430 38 14 H 1S -0.04746 -0.10695 -0.12585 -0.26452 0.10502 39 15 H 1S -0.00568 -0.03562 -0.06088 0.31116 -0.21959 40 16 H 1S -0.00568 0.03561 -0.06141 -0.31170 -0.21870 41 17 O 1S -0.23883 0.00018 0.22797 -0.00023 -0.03857 42 1PX -0.35544 0.00032 0.00688 0.00008 0.10482 43 1PY -0.00003 0.12159 -0.00011 0.05749 -0.00013 44 1PZ -0.23606 0.00023 0.42038 -0.00051 -0.15310 45 18 O 1S 0.08211 -0.00007 -0.23863 0.00026 0.06663 46 1PX -0.32905 0.00031 0.39127 -0.00036 -0.04193 47 1PY -0.00028 0.10430 -0.00014 0.01943 0.00004 48 1PZ 0.30006 -0.00018 0.13772 -0.00031 -0.18709 49 19 S 1S -0.07980 0.00007 -0.00588 0.00005 0.03610 50 1PX -0.13636 0.00014 -0.19345 0.00029 0.12170 51 1PY -0.00036 0.11473 0.00019 0.03316 -0.00011 52 1PZ 0.35756 -0.00023 -0.17307 0.00012 -0.03176 53 1D 0 0.01790 -0.00001 -0.05806 0.00012 0.03501 54 1D+1 -0.07107 0.00006 -0.00342 0.00004 0.03545 55 1D-1 -0.00001 0.01121 0.00004 0.01413 -0.00007 56 1D+2 -0.01193 0.00001 0.03433 -0.00002 -0.00833 57 1D-2 0.00006 -0.00571 -0.00002 -0.00166 -0.00001 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46678 -0.44361 -0.43514 -0.43166 1 1 C 1S -0.02587 0.06079 0.00379 -0.00077 -0.00926 2 1PX -0.06084 0.29155 -0.08210 -0.02088 0.02606 3 1PY 0.00733 -0.03737 0.33875 -0.00037 -0.05393 4 1PZ 0.22932 0.04409 -0.04617 -0.00069 0.01148 5 2 C 1S -0.02593 -0.06079 0.00372 0.00076 -0.00924 6 1PX -0.06123 -0.29137 -0.08239 0.02092 0.02605 7 1PY -0.00758 -0.03696 -0.33867 -0.00017 0.05391 8 1PZ 0.22916 -0.04429 -0.04649 0.00073 0.01151 9 3 C 1S 0.03688 0.00579 -0.01250 0.00291 0.00777 10 1PX -0.22138 0.27681 0.10223 -0.01610 -0.02174 11 1PY 0.09079 0.03089 0.30165 -0.00357 -0.04248 12 1PZ 0.23240 0.20626 -0.03768 -0.01213 -0.01358 13 4 C 1S -0.00310 -0.03519 0.01617 0.00064 -0.00417 14 1PX -0.11479 -0.30831 0.00318 0.01387 0.01297 15 1PY -0.16584 0.00028 -0.31145 -0.00089 0.03737 16 1PZ 0.31078 -0.11411 -0.12549 0.00546 0.00431 17 5 C 1S -0.00302 0.03518 0.01618 -0.00065 -0.00417 18 1PX -0.11428 0.30856 0.00357 -0.01385 0.01296 19 1PY 0.16577 -0.00032 0.31152 -0.00103 -0.03738 20 1PZ 0.31102 0.11372 -0.12525 -0.00542 0.00431 21 6 C 1S 0.03685 -0.00581 -0.01249 -0.00289 0.00777 22 1PX -0.22193 -0.27652 0.10182 0.01603 -0.02173 23 1PY -0.09055 0.03145 -0.30171 -0.00342 0.04251 24 1PZ 0.23206 -0.20674 -0.03782 0.01212 -0.01358 25 7 C 1S 0.00536 -0.05500 -0.02255 -0.00108 0.00969 26 1PX -0.14532 -0.17773 -0.07011 0.01945 -0.01397 27 1PY 0.15555 -0.02454 -0.14071 -0.00679 0.03852 28 1PZ -0.03700 -0.21155 0.09759 0.02683 -0.04425 29 8 C 1S 0.00540 0.05498 -0.02253 0.00110 0.00969 30 1PX -0.14517 0.17795 -0.06992 -0.01946 -0.01398 31 1PY -0.15568 -0.02484 0.14075 -0.00687 -0.03848 32 1PZ -0.03690 0.21127 0.09804 -0.02688 -0.04424 33 9 H 1S 0.09299 0.02477 0.25315 -0.00112 -0.03289 34 10 H 1S -0.03923 -0.25905 -0.15419 0.01152 0.02337 35 11 H 1S -0.03885 0.25917 -0.15409 -0.01144 0.02339 36 12 H 1S 0.09285 -0.02496 0.25315 0.00098 -0.03289 37 13 H 1S 0.13342 0.16219 -0.08036 -0.02148 0.03909 38 14 H 1S 0.13323 -0.16221 -0.08048 0.02154 0.03904 39 15 H 1S -0.10407 0.03443 0.13360 -0.00772 -0.03324 40 16 H 1S -0.10393 -0.03439 0.13345 0.00761 -0.03322 41 17 O 1S -0.01524 -0.00002 0.00788 0.00000 0.00275 42 1PX -0.28538 0.00018 0.09024 0.00016 0.67380 43 1PY -0.00006 0.01622 0.00019 0.69065 -0.00021 44 1PZ 0.10576 -0.00019 0.03709 0.00031 -0.03371 45 18 O 1S -0.00374 0.00001 -0.00152 0.00000 0.00021 46 1PX -0.17196 0.00014 -0.02559 -0.00024 -0.12450 47 1PY -0.00018 -0.07667 -0.00024 -0.68968 -0.00027 48 1PZ 0.24104 -0.00035 0.12169 -0.00032 0.67322 49 19 S 1S -0.04488 0.00001 0.00814 0.00001 0.00147 50 1PX -0.10893 0.00006 0.00853 0.00000 0.05777 51 1PY -0.00008 -0.00722 0.00000 0.00355 -0.00005 52 1PZ 0.10291 -0.00005 0.00286 0.00000 0.05919 53 1D 0 -0.01200 0.00006 -0.03736 0.00012 -0.16684 54 1D+1 -0.09910 0.00012 -0.00904 0.00009 0.02097 55 1D-1 0.00004 0.00734 0.00008 0.15280 0.00008 56 1D+2 -0.01614 0.00002 0.01237 0.00014 0.09580 57 1D-2 0.00007 0.01769 0.00004 0.13490 -0.00006 26 27 28 29 30 O O O O V Eigenvalues -- -0.41521 -0.39890 -0.32948 -0.32939 -0.05483 1 1 C 1S 0.03434 0.00265 0.00209 -0.00261 -0.01026 2 1PX 0.05867 -0.07368 0.09135 0.12026 0.09493 3 1PY 0.06604 0.02951 0.00825 -0.03814 -0.04225 4 1PZ -0.25368 0.30540 -0.14603 -0.29606 -0.21149 5 2 C 1S 0.03429 -0.00262 -0.00197 0.00264 -0.01024 6 1PX 0.05849 0.07376 0.13918 0.05780 0.09474 7 1PY -0.06583 0.02974 0.03497 -0.01748 0.04235 8 1PZ -0.25344 -0.30589 -0.32315 -0.06627 -0.21123 9 3 C 1S -0.01971 -0.02341 -0.01187 0.00894 0.01625 10 1PX -0.04181 0.25345 -0.08200 0.10737 0.09937 11 1PY 0.04515 0.01562 -0.00435 -0.00244 -0.01055 12 1PZ 0.20308 -0.35511 0.21334 -0.26916 -0.25821 13 4 C 1S 0.00800 0.00256 0.00354 -0.00246 -0.00080 14 1PX -0.18944 0.06948 -0.15837 0.05630 -0.11316 15 1PY -0.03135 0.00606 0.00489 -0.00047 0.00017 16 1PZ 0.33524 -0.24867 0.30063 -0.09194 0.23663 17 5 C 1S 0.00798 -0.00254 -0.00150 0.00403 -0.00081 18 1PX -0.18945 -0.06979 0.01450 -0.16743 -0.11327 19 1PY 0.03135 0.00595 -0.00078 -0.00485 -0.00019 20 1PZ 0.33500 0.24912 -0.01305 0.31399 0.23676 21 6 C 1S -0.01969 0.02336 0.00567 -0.01371 0.01626 22 1PX -0.04165 -0.25354 0.08329 -0.10646 0.09943 23 1PY -0.04523 0.01569 0.00349 0.00355 0.01061 24 1PZ 0.20274 0.35530 -0.20668 0.27412 -0.25818 25 7 C 1S -0.02218 0.02710 0.00342 -0.05619 0.05737 26 1PX 0.15817 -0.22092 -0.11963 0.22245 -0.24856 27 1PY -0.14366 0.15057 0.06139 -0.16149 0.15622 28 1PZ -0.20707 0.20758 0.23108 -0.27566 0.37189 29 8 C 1S -0.02210 -0.02708 -0.05341 0.01755 0.05733 30 1PX 0.15784 0.22120 0.18498 -0.17193 -0.24840 31 1PY 0.14368 0.15107 0.14097 -0.10064 -0.15660 32 1PZ -0.20663 -0.20777 -0.20818 0.29335 0.37172 33 9 H 1S 0.03220 -0.00233 -0.00868 0.00173 -0.00801 34 10 H 1S -0.02707 -0.03478 -0.00550 0.00804 0.00463 35 11 H 1S -0.02714 0.03479 0.00638 -0.00732 0.00462 36 12 H 1S 0.03222 0.00228 -0.00049 -0.00882 -0.00801 37 13 H 1S -0.01921 0.05161 -0.06468 -0.03873 -0.02816 38 14 H 1S -0.01917 -0.05172 -0.05381 -0.05275 -0.02812 39 15 H 1S 0.05543 0.05132 0.03788 -0.00096 -0.00622 40 16 H 1S 0.05549 -0.05117 0.00862 0.03684 -0.00628 41 17 O 1S -0.02698 0.00000 0.00840 0.00645 0.03770 42 1PX 0.22275 0.00002 -0.02229 -0.01716 -0.09753 43 1PY -0.00001 0.13903 0.09704 -0.12591 0.00022 44 1PZ -0.26998 0.00005 0.30792 0.23781 -0.16556 45 18 O 1S -0.02185 0.00000 0.00729 0.00560 0.03318 46 1PX 0.27443 0.00002 -0.31857 -0.24611 0.12623 47 1PY -0.00017 0.13766 0.10002 -0.12929 0.00003 48 1PZ -0.14413 0.00011 -0.00829 -0.00667 0.12529 49 19 S 1S -0.12992 0.00000 0.35653 0.27553 -0.23687 50 1PX -0.05591 0.00001 0.16973 0.13113 0.02717 51 1PY 0.00000 -0.00999 -0.05729 0.07431 -0.00020 52 1PZ 0.06028 -0.00002 -0.15446 -0.11923 -0.03546 53 1D 0 0.04726 0.00004 -0.07501 -0.05802 0.05434 54 1D+1 0.16541 -0.00003 -0.17634 -0.13617 0.06243 55 1D-1 -0.00013 0.03090 0.02549 -0.03271 -0.00004 56 1D+2 0.05560 0.00001 -0.09536 -0.07371 0.06340 57 1D-2 -0.00007 -0.03303 -0.02857 0.03729 -0.00011 31 32 33 34 35 V V V V V Eigenvalues -- -0.01557 0.01626 0.02779 0.04674 0.08206 1 1 C 1S -0.01390 -0.00149 0.03692 -0.02090 0.04606 2 1PX -0.13839 0.11357 0.12094 -0.01090 0.14620 3 1PY 0.00970 -0.02547 0.01120 0.01830 0.00918 4 1PZ 0.29230 -0.27453 -0.29203 0.09785 -0.36826 5 2 C 1S 0.01385 -0.00156 -0.03692 -0.02083 -0.04602 6 1PX 0.13831 0.11333 -0.12100 -0.01084 -0.14597 7 1PY 0.00994 0.02575 0.01088 -0.01839 0.00892 8 1PZ -0.29241 -0.27419 0.29271 0.09762 0.36844 9 3 C 1S -0.00576 0.01213 -0.00136 -0.00654 0.00215 10 1PX 0.01782 -0.23073 -0.07642 0.04295 0.16717 11 1PY 0.00423 -0.01310 -0.00101 0.00365 0.00307 12 1PZ -0.01751 0.42835 0.15859 -0.06146 -0.33690 13 4 C 1S -0.00047 0.00112 0.00230 -0.00273 -0.00486 14 1PX -0.09271 0.12893 0.17121 -0.01251 -0.16539 15 1PY 0.00200 0.00384 -0.00089 -0.00228 0.00069 16 1PZ 0.18850 -0.27265 -0.35469 0.03501 0.34878 17 5 C 1S 0.00048 0.00112 -0.00232 -0.00272 0.00483 18 1PX 0.09260 0.12882 -0.17142 -0.01219 0.16550 19 1PY 0.00200 -0.00380 -0.00091 0.00227 0.00076 20 1PZ -0.18822 -0.27227 0.35502 0.03433 -0.34871 21 6 C 1S 0.00580 0.01215 0.00128 -0.00655 -0.00221 22 1PX -0.01770 -0.23079 0.07684 0.04278 -0.16707 23 1PY 0.00428 0.01308 -0.00105 -0.00367 0.00300 24 1PZ 0.01714 0.42820 -0.15916 -0.06103 0.33692 25 7 C 1S 0.01961 0.01424 0.04159 -0.03937 0.01336 26 1PX 0.01015 -0.11355 -0.17543 0.13042 -0.12937 27 1PY 0.00007 0.06178 0.09775 -0.07672 0.06366 28 1PZ -0.02698 0.15838 0.23357 -0.16160 0.14323 29 8 C 1S -0.01962 0.01416 -0.04164 -0.03922 -0.01325 30 1PX -0.01025 -0.11332 0.17581 0.13000 0.12944 31 1PY 0.00003 -0.06185 0.09822 0.07665 0.06376 32 1PZ 0.02721 0.15811 -0.23402 -0.16104 -0.14316 33 9 H 1S -0.00001 -0.00500 -0.00340 0.00286 -0.00646 34 10 H 1S -0.00127 0.00438 -0.00143 -0.00206 0.00113 35 11 H 1S 0.00126 0.00441 0.00144 -0.00207 -0.00119 36 12 H 1S -0.00004 -0.00497 0.00346 0.00285 0.00651 37 13 H 1S 0.05313 -0.03367 -0.02458 -0.01909 -0.04233 38 14 H 1S -0.05320 -0.03363 0.02460 -0.01905 0.04237 39 15 H 1S 0.00110 0.00794 -0.02050 0.01287 -0.02492 40 16 H 1S -0.00098 0.00793 0.02049 0.01284 0.02483 41 17 O 1S 0.00001 0.04128 0.00008 0.09874 0.00003 42 1PX -0.00017 -0.09653 -0.00028 -0.34147 0.00009 43 1PY -0.34602 -0.00011 -0.18336 0.00032 -0.03899 44 1PZ -0.00018 -0.09837 -0.00021 -0.13570 -0.00010 45 18 O 1S 0.00002 0.02736 0.00006 0.10838 -0.00007 46 1PX -0.00007 0.05021 0.00000 0.11594 -0.00013 47 1PY -0.34267 -0.00025 -0.18032 -0.00004 -0.03692 48 1PZ -0.00009 0.11562 0.00017 0.34709 -0.00007 49 19 S 1S -0.00005 -0.10419 -0.00009 -0.11248 0.00000 50 1PX 0.00027 0.10455 0.00045 0.55325 -0.00024 51 1PY 0.66985 0.00041 0.40226 -0.00034 0.09882 52 1PZ 0.00025 -0.12925 -0.00017 -0.46843 0.00000 53 1D 0 -0.00004 0.04575 0.00009 0.08756 0.00008 54 1D+1 0.00002 0.02795 0.00002 0.06160 -0.00003 55 1D-1 -0.05785 -0.00007 -0.01027 -0.00016 0.00809 56 1D+2 0.00004 0.04061 0.00011 0.15218 -0.00007 57 1D-2 0.05851 -0.00003 0.01469 -0.00012 -0.00334 36 37 38 39 40 V V V V V Eigenvalues -- 0.10206 0.13077 0.13407 0.14856 0.15966 1 1 C 1S -0.01911 0.08200 0.11416 0.39553 0.19885 2 1PX 0.00512 -0.07275 0.38782 0.14501 0.19361 3 1PY 0.00457 0.52268 -0.09171 0.25549 -0.12898 4 1PZ -0.02946 -0.03238 0.15517 0.09915 0.09970 5 2 C 1S -0.01917 -0.08191 0.11484 -0.39532 -0.19899 6 1PX 0.00497 0.07328 0.38787 -0.14458 -0.19359 7 1PY -0.00447 0.52269 0.09086 0.25587 -0.12886 8 1PZ -0.02919 0.03299 0.15493 -0.09870 -0.09971 9 3 C 1S 0.01177 -0.08329 -0.15402 0.12635 0.13915 10 1PX -0.02285 0.08242 0.34122 -0.16241 -0.31657 11 1PY -0.00962 0.18499 0.13201 -0.12806 -0.00477 12 1PZ 0.00386 0.05086 0.18537 -0.07693 -0.15708 13 4 C 1S -0.00199 -0.05727 -0.01030 0.17812 -0.15408 14 1PX 0.00158 -0.02032 0.12742 -0.03427 -0.11112 15 1PY 0.00009 0.25589 -0.02789 -0.35115 0.41068 16 1PZ -0.00717 -0.01739 0.05434 -0.01796 -0.05228 17 5 C 1S -0.00199 0.05727 -0.01028 -0.17810 0.15400 18 1PX 0.00165 0.02060 0.12738 0.03411 0.11156 19 1PY -0.00007 0.25588 0.02781 -0.35118 0.41061 20 1PZ -0.00730 0.01758 0.05444 0.01785 0.05255 21 6 C 1S 0.01176 0.08319 -0.15390 -0.12650 -0.13910 22 1PX -0.02291 -0.08202 0.34099 0.16267 0.31660 23 1PY 0.00964 0.18501 -0.13238 -0.12839 -0.00502 24 1PZ 0.00402 -0.05074 0.18523 0.07707 0.15718 25 7 C 1S 0.01705 0.03396 0.08912 -0.07889 -0.04551 26 1PX -0.03080 0.09044 0.15611 -0.01996 -0.00828 27 1PY 0.01362 0.10453 0.05613 0.00242 -0.05244 28 1PZ -0.00665 -0.05406 0.11323 -0.03087 0.04318 29 8 C 1S 0.01704 -0.03394 0.08891 0.07889 0.04562 30 1PX -0.03068 -0.09026 0.15584 0.02001 0.00837 31 1PY -0.01353 0.10445 -0.05638 0.00230 -0.05253 32 1PZ -0.00682 0.05438 0.11298 0.03097 -0.04325 33 9 H 1S 0.00008 -0.18489 0.00215 0.03181 -0.14750 34 10 H 1S 0.00613 -0.07830 -0.15394 0.07865 0.05769 35 11 H 1S 0.00614 0.07820 -0.15390 -0.07885 -0.05769 36 12 H 1S 0.00010 0.18490 0.00203 -0.03183 0.14757 37 13 H 1S -0.00244 -0.07993 0.13079 0.03386 0.10496 38 14 H 1S -0.00248 0.08004 0.13067 -0.03378 -0.10501 39 15 H 1S -0.00491 -0.15417 -0.04787 -0.10116 0.04125 40 16 H 1S -0.00488 0.15411 -0.04809 0.10119 -0.04114 41 17 O 1S -0.18065 0.00000 -0.00799 0.00000 0.00000 42 1PX -0.07602 0.00001 0.00048 0.00000 0.00000 43 1PY -0.00014 0.00356 -0.00001 0.00154 -0.00078 44 1PZ 0.33928 -0.00001 0.01154 0.00000 -0.00001 45 18 O 1S 0.17993 -0.00001 0.00641 0.00000 0.00000 46 1PX 0.34481 -0.00001 0.01374 -0.00001 -0.00001 47 1PY -0.00011 0.00151 -0.00001 0.00287 0.00096 48 1PZ -0.03868 0.00000 -0.00097 0.00000 0.00000 49 19 S 1S -0.00213 0.00000 -0.00288 0.00000 0.00000 50 1PX 0.49707 -0.00002 0.01443 -0.00001 -0.00002 51 1PY -0.00035 -0.01027 -0.00001 -0.00648 0.00182 52 1PZ 0.57157 -0.00001 0.03018 -0.00001 0.00000 53 1D 0 -0.29058 0.00000 -0.01227 0.00000 0.00000 54 1D+1 0.03626 -0.00001 0.00266 0.00000 0.00000 55 1D-1 0.00014 -0.00270 0.00001 -0.00308 -0.00046 56 1D+2 0.16404 0.00000 0.00192 -0.00001 -0.00001 57 1D-2 -0.00013 -0.00136 -0.00002 0.00239 0.00191 41 42 43 44 45 V V V V V Eigenvalues -- 0.16995 0.17580 0.18357 0.19661 0.19753 1 1 C 1S 0.31637 0.27440 0.10376 -0.07079 -0.07959 2 1PX -0.11746 -0.34542 -0.15881 -0.10546 0.15559 3 1PY -0.21925 -0.05375 -0.08095 0.06909 0.08370 4 1PZ -0.02605 -0.09477 -0.05127 -0.07881 0.04253 5 2 C 1S 0.31491 -0.27547 0.10462 -0.07028 0.08051 6 1PX -0.11560 0.34585 -0.15970 -0.10685 -0.15465 7 1PY 0.21880 -0.05465 0.08105 -0.06768 0.08464 8 1PZ -0.02532 0.09475 -0.05140 -0.07910 -0.04164 9 3 C 1S -0.17003 0.11326 0.26888 0.12000 0.24061 10 1PX -0.00600 0.12183 0.17225 0.02400 0.22635 11 1PY 0.22446 -0.03053 -0.12051 -0.19818 -0.13232 12 1PZ -0.00412 0.07750 0.07850 0.01317 0.10420 13 4 C 1S 0.15691 -0.20343 -0.04165 -0.12180 -0.39686 14 1PX -0.12750 0.12003 0.35338 0.08691 0.09471 15 1PY 0.09375 0.02604 -0.03845 -0.07345 -0.09646 16 1PZ -0.06085 0.04793 0.17179 0.04071 0.04403 17 5 C 1S 0.15790 0.20245 -0.04261 -0.11745 0.39843 18 1PX -0.12803 -0.11826 0.35387 0.08564 -0.09540 19 1PY -0.09314 0.02681 0.03817 0.07217 -0.09729 20 1PZ -0.06112 -0.04709 0.17212 0.04015 -0.04436 21 6 C 1S -0.17054 -0.11183 0.26953 0.11718 -0.24151 22 1PX -0.00655 -0.12092 0.17297 0.02147 -0.22675 23 1PY -0.22456 -0.02896 0.12051 0.19684 -0.13452 24 1PZ -0.00446 -0.07710 0.07895 0.01202 -0.10448 25 7 C 1S -0.20062 -0.20443 -0.03978 -0.06948 0.00463 26 1PX -0.22249 -0.31275 -0.19101 0.15934 0.17130 27 1PY -0.26152 -0.18429 -0.05421 -0.28386 0.06740 28 1PZ 0.00665 -0.11782 -0.11078 0.24100 0.09832 29 8 C 1S -0.19958 0.20534 -0.04045 -0.06934 -0.00410 30 1PX -0.22054 0.31310 -0.19175 0.15770 -0.17325 31 1PY 0.26076 -0.18616 0.05520 0.28313 0.06463 32 1PZ 0.00785 0.11686 -0.11074 0.23975 -0.10084 33 9 H 1S -0.09723 -0.06934 -0.09142 0.09851 -0.05936 34 10 H 1S -0.04692 0.04582 -0.30204 0.04292 0.26580 35 11 H 1S -0.04711 -0.04651 -0.30167 0.04020 -0.26681 36 12 H 1S -0.09686 0.06966 -0.09177 0.09944 0.05771 37 13 H 1S 0.12286 -0.07026 -0.14387 0.37887 0.15340 38 14 H 1S 0.12341 0.06895 -0.14369 0.37632 -0.15755 39 15 H 1S -0.14044 0.02228 -0.00202 -0.26023 -0.03789 40 16 H 1S -0.14042 -0.02121 -0.00180 -0.26064 0.04084 41 17 O 1S -0.00150 0.00000 0.00145 -0.00101 0.00001 42 1PX -0.01282 0.00002 -0.00124 -0.00736 0.00004 43 1PY 0.00001 0.00443 -0.00001 0.00001 0.00034 44 1PZ 0.00989 -0.00001 -0.00032 0.00514 -0.00003 45 18 O 1S 0.00598 -0.00001 0.00008 0.00072 -0.00001 46 1PX 0.00078 0.00000 -0.00131 -0.00507 0.00002 47 1PY 0.00000 0.00694 -0.00001 -0.00001 0.00008 48 1PZ 0.01417 -0.00003 -0.00003 0.01050 -0.00006 49 19 S 1S 0.00784 -0.00001 0.00387 0.00289 -0.00001 50 1PX 0.04015 -0.00007 0.00357 0.01739 -0.00010 51 1PY -0.00003 -0.01345 0.00003 0.00000 0.00171 52 1PZ -0.01006 0.00001 -0.00861 -0.00375 0.00001 53 1D 0 -0.00644 0.00001 0.00068 -0.00456 0.00003 54 1D+1 0.01541 -0.00002 0.00239 0.01281 -0.00007 55 1D-1 0.00000 -0.00384 0.00002 -0.00003 0.00021 56 1D+2 0.00088 0.00000 -0.00185 0.00238 -0.00001 57 1D-2 0.00001 0.00898 -0.00001 -0.00002 -0.00264 46 47 48 49 50 V V V V V Eigenvalues -- 0.20192 0.20425 0.20817 0.21389 0.21511 1 1 C 1S -0.03513 0.12505 0.04654 0.01209 0.10118 2 1PX 0.05250 -0.00717 -0.06692 0.03420 -0.02952 3 1PY -0.14215 -0.12546 -0.08088 -0.08560 -0.08218 4 1PZ 0.07363 0.01465 -0.02632 0.01995 -0.00314 5 2 C 1S 0.03525 0.12520 0.04672 -0.01186 0.10032 6 1PX -0.05277 -0.00729 -0.06666 -0.03409 -0.02817 7 1PY -0.14184 0.12603 0.08057 -0.08551 0.08469 8 1PZ -0.07392 0.01481 -0.02597 -0.01994 -0.00217 9 3 C 1S -0.01541 -0.21927 -0.09694 0.10875 0.17116 10 1PX -0.03820 0.13513 0.00469 0.01417 0.20313 11 1PY -0.09139 -0.28291 -0.14863 -0.11791 0.09787 12 1PZ -0.01029 0.06272 -0.00164 0.00702 0.09846 13 4 C 1S -0.11017 -0.13551 0.04512 0.07768 -0.30861 14 1PX -0.08389 -0.04252 0.04727 0.32592 -0.08595 15 1PY 0.03274 -0.06857 0.04908 0.10333 -0.24614 16 1PZ -0.04403 -0.02110 0.02408 0.15784 -0.04319 17 5 C 1S 0.10925 -0.13549 0.04457 -0.07893 -0.30682 18 1PX 0.08384 -0.04264 0.04651 -0.32627 -0.08323 19 1PY 0.03318 0.06828 -0.04888 0.10471 0.24865 20 1PZ 0.04401 -0.02118 0.02371 -0.15807 -0.04189 21 6 C 1S 0.01497 -0.21962 -0.09693 -0.10801 0.17611 22 1PX 0.03866 0.13506 0.00480 -0.01355 0.20305 23 1PY -0.08999 0.28308 0.14864 -0.11852 -0.10229 24 1PZ 0.01053 0.06278 -0.00153 -0.00670 0.09853 25 7 C 1S 0.01085 0.07137 -0.37490 -0.21549 -0.13687 26 1PX -0.12359 -0.16873 0.05398 0.06333 -0.04444 27 1PY 0.32365 -0.05494 0.18529 0.15534 0.04387 28 1PZ -0.23150 -0.10009 0.03667 0.03114 -0.02124 29 8 C 1S -0.01116 0.07095 -0.37344 0.21651 -0.13605 30 1PX 0.12405 -0.16938 0.05332 -0.06373 -0.04517 31 1PY 0.32369 0.05424 -0.18490 0.15606 -0.04532 32 1PZ 0.23231 -0.10065 0.03569 -0.03109 -0.02247 33 9 H 1S 0.09928 0.42332 0.18743 0.03825 -0.20585 34 10 H 1S 0.14566 0.15621 -0.09348 -0.36855 0.37325 35 11 H 1S -0.14472 0.15621 -0.09235 0.37019 0.37099 36 12 H 1S -0.09762 0.42387 0.18735 -0.03926 -0.21276 37 13 H 1S -0.34908 -0.17728 0.23336 0.16676 0.03790 38 14 H 1S 0.34979 -0.17821 0.23170 -0.16762 0.03575 39 15 H 1S -0.33380 -0.10095 0.41269 -0.27434 0.13918 40 16 H 1S 0.33341 -0.10224 0.41396 0.27314 0.13849 41 17 O 1S -0.00001 0.00161 -0.00452 0.00001 -0.00142 42 1PX 0.00000 -0.00106 -0.00112 0.00000 -0.00073 43 1PY -0.00247 -0.00001 0.00002 0.00335 0.00002 44 1PZ 0.00002 -0.00204 0.00944 -0.00001 0.00413 45 18 O 1S 0.00001 0.00052 0.00182 0.00000 0.00089 46 1PX 0.00001 0.00110 -0.00049 0.00000 -0.00058 47 1PY -0.00392 0.00000 0.00002 0.00519 0.00002 48 1PZ 0.00001 -0.00053 0.00393 0.00000 0.00160 49 19 S 1S 0.00000 0.00304 -0.00415 0.00001 0.00091 50 1PX 0.00003 0.00198 0.00991 -0.00001 0.00625 51 1PY 0.00315 0.00002 -0.00006 -0.00606 -0.00004 52 1PZ 0.00003 -0.00792 0.01472 -0.00005 0.00279 53 1D 0 0.00000 -0.00014 0.00086 0.00001 -0.00030 54 1D+1 0.00000 0.00439 -0.00583 0.00002 0.00056 55 1D-1 0.00974 0.00001 -0.00006 0.00027 -0.00006 56 1D+2 0.00002 -0.00746 0.01507 -0.00002 0.00344 57 1D-2 -0.00668 0.00000 0.00003 0.00181 0.00004 51 52 53 54 55 V V V V V Eigenvalues -- 0.21533 0.22060 0.28956 0.29297 0.30125 1 1 C 1S 0.06867 -0.05603 -0.00445 -0.00258 0.00107 2 1PX -0.06056 -0.17470 0.00186 0.00493 0.00485 3 1PY 0.14559 -0.09884 0.00303 -0.00071 -0.00201 4 1PZ -0.03923 -0.08898 -0.00173 -0.00151 -0.00398 5 2 C 1S -0.07020 0.05578 -0.00444 0.00259 0.00107 6 1PX 0.06116 0.17490 0.00183 -0.00492 0.00484 7 1PY 0.14425 -0.09932 -0.00303 -0.00070 0.00201 8 1PZ 0.03942 0.08891 -0.00173 0.00151 -0.00397 9 3 C 1S -0.28127 -0.11729 0.00123 0.00084 -0.00123 10 1PX 0.00001 -0.02601 -0.00206 0.00037 0.00068 11 1PY -0.31692 0.19627 -0.00045 -0.00023 0.00060 12 1PZ -0.00314 -0.00946 -0.00120 0.00021 0.00130 13 4 C 1S -0.10533 0.04556 0.00048 -0.00030 -0.00005 14 1PX -0.06730 -0.23727 -0.00002 0.00046 -0.00021 15 1PY 0.18714 -0.07856 0.00046 -0.00026 -0.00007 16 1PZ -0.03262 -0.11560 0.00047 0.00012 -0.00015 17 5 C 1S 0.11011 -0.04516 0.00048 0.00030 -0.00005 18 1PX 0.06874 0.23724 -0.00003 -0.00046 -0.00021 19 1PY 0.18321 -0.07913 -0.00046 -0.00025 0.00007 20 1PZ 0.03337 0.11561 0.00047 -0.00012 -0.00015 21 6 C 1S 0.27844 0.11710 0.00123 -0.00084 -0.00122 22 1PX -0.00341 0.02587 -0.00206 -0.00037 0.00068 23 1PY -0.31527 0.19623 0.00045 -0.00023 -0.00060 24 1PZ 0.00145 0.00944 -0.00120 -0.00020 0.00130 25 7 C 1S -0.06058 -0.32376 0.00655 0.01680 0.00766 26 1PX 0.03694 0.06560 -0.00595 -0.02065 -0.00853 27 1PY -0.06388 0.07677 0.01969 0.02102 -0.00398 28 1PZ 0.05580 0.08741 0.00887 0.02270 0.00772 29 8 C 1S 0.06290 0.32490 0.00649 -0.01676 0.00766 30 1PX -0.03642 -0.06575 -0.00590 0.02062 -0.00854 31 1PY -0.06300 0.07747 -0.01962 0.02107 0.00394 32 1PZ -0.05557 -0.08729 0.00878 -0.02265 0.00773 33 9 H 1S 0.46013 -0.07101 -0.00022 -0.00060 0.00030 34 10 H 1S 0.04979 0.18891 -0.00038 -0.00002 0.00013 35 11 H 1S -0.05555 -0.18933 -0.00038 0.00002 0.00013 36 12 H 1S -0.45669 0.07116 -0.00022 0.00060 0.00030 37 13 H 1S 0.11702 0.29345 -0.00333 -0.00366 -0.00461 38 14 H 1S -0.11777 -0.29414 -0.00331 0.00363 -0.00461 39 15 H 1S 0.00440 -0.25996 0.00702 -0.00067 -0.00535 40 16 H 1S -0.00676 0.25877 0.00702 0.00063 -0.00536 41 17 O 1S 0.00001 0.00001 -0.05376 0.00004 -0.06401 42 1PX 0.00000 0.00000 -0.07951 0.00004 0.04731 43 1PY 0.00206 0.00641 -0.00001 0.08157 -0.00005 44 1PZ -0.00004 -0.00002 0.18706 -0.00010 0.16235 45 18 O 1S -0.00001 -0.00001 -0.05797 0.00005 -0.06533 46 1PX 0.00000 -0.00001 -0.20234 0.00016 -0.15797 47 1PY 0.00286 0.00922 0.00006 0.06880 0.00009 48 1PZ -0.00001 0.00001 0.04785 0.00004 -0.06908 49 19 S 1S 0.00000 0.00001 0.09610 -0.00008 0.10052 50 1PX -0.00005 -0.00001 -0.00784 0.00001 -0.06087 51 1PY -0.00441 -0.01173 0.00000 -0.03910 -0.00002 52 1PZ -0.00004 -0.00006 0.00187 -0.00003 0.05304 53 1D 0 0.00000 0.00000 0.02800 -0.00069 0.47304 54 1D+1 0.00001 0.00002 0.93852 -0.00030 0.02385 55 1D-1 -0.00486 -0.00437 -0.00059 -0.68818 -0.00100 56 1D+2 -0.00004 -0.00002 -0.13045 -0.00008 0.83171 57 1D-2 0.00383 0.00709 -0.00007 0.71419 -0.00033 56 57 V V Eigenvalues -- 0.30215 0.33744 1 1 C 1S -0.00029 -0.00061 2 1PX -0.00108 -0.00254 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00102 5 2 C 1S 0.00028 -0.00061 6 1PX 0.00109 -0.00253 7 1PY 0.00241 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00024 0.00073 10 1PX -0.00003 -0.00015 11 1PY 0.00005 -0.00024 12 1PZ 0.00088 -0.00069 13 4 C 1S 0.00006 -0.00009 14 1PX -0.00013 0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00006 -0.00009 18 1PX 0.00013 0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00024 0.00073 22 1PX 0.00003 -0.00015 23 1PY 0.00005 0.00025 24 1PZ -0.00088 -0.00069 25 7 C 1S 0.00145 0.00004 26 1PX 0.00466 0.00153 27 1PY -0.00063 -0.00145 28 1PZ 0.00251 0.00088 29 8 C 1S -0.00147 0.00004 30 1PX -0.00464 0.00152 31 1PY -0.00062 0.00144 32 1PZ -0.00250 0.00088 33 9 H 1S 0.00006 -0.00026 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S -0.00006 -0.00026 37 13 H 1S -0.00209 -0.00008 38 14 H 1S 0.00212 -0.00008 39 15 H 1S 0.00083 -0.00067 40 16 H 1S -0.00082 -0.00068 41 17 O 1S -0.00001 -0.10002 42 1PX -0.00005 0.12677 43 1PY -0.14246 -0.00012 44 1PZ -0.00004 0.18747 45 18 O 1S -0.00001 0.09604 46 1PX 0.00002 0.15999 47 1PY 0.14691 -0.00011 48 1PZ 0.00006 0.14816 49 19 S 1S 0.00001 0.00306 50 1PX 0.00000 0.14535 51 1PY -0.00016 -0.00012 52 1PZ 0.00000 0.16702 53 1D 0 0.00054 0.79025 54 1D+1 0.00058 -0.08479 55 1D-1 0.70372 -0.00035 56 1D+2 0.00079 -0.44863 57 1D-2 0.68029 0.00033 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX 0.01976 0.94269 3 1PY 0.00770 -0.00491 0.95308 4 1PZ -0.01252 0.00564 0.00075 0.96338 5 2 C 1S 0.28036 0.01805 0.47536 -0.03254 1.08971 6 1PX 0.01779 0.14525 0.01530 -0.12160 0.01976 7 1PY -0.47537 -0.01559 -0.64835 0.03360 -0.00769 8 1PZ -0.03307 -0.12173 -0.03462 0.37727 -0.01253 9 3 C 1S -0.01023 -0.00392 -0.01297 0.00528 0.27605 10 1PX 0.01530 0.00687 0.02296 -0.00860 -0.37512 11 1PY 0.01951 -0.00840 0.02446 -0.01350 -0.24074 12 1PZ 0.01031 0.00367 0.01377 -0.00095 -0.20263 13 4 C 1S -0.02514 -0.01555 -0.00495 -0.00909 -0.00201 14 1PX 0.00453 -0.02545 0.00574 0.05897 0.01730 15 1PY 0.01514 0.01939 -0.01575 0.01173 -0.00029 16 1PZ 0.01569 0.05271 0.01255 -0.11650 0.00981 17 5 C 1S -0.00201 -0.00047 0.00201 -0.00401 -0.02514 18 1PX 0.01730 0.01558 -0.01982 0.00601 0.00453 19 1PY 0.00027 0.00729 0.00566 0.00396 -0.01515 20 1PZ 0.00981 -0.00241 -0.00881 0.01455 0.01564 21 6 C 1S 0.27606 0.36076 -0.21736 0.20102 -0.01022 22 1PX -0.37487 -0.32110 0.27377 -0.35483 0.01527 23 1PY 0.24116 0.27891 -0.07566 0.15625 -0.01952 24 1PZ -0.20260 -0.32402 0.14080 0.17912 0.01029 25 7 C 1S 0.31223 -0.42882 -0.23824 -0.07984 -0.01355 26 1PX 0.43257 -0.24986 -0.35886 -0.47782 -0.00957 27 1PY 0.24928 -0.38246 -0.03772 0.08102 -0.02611 28 1PZ 0.10459 -0.35275 -0.01724 0.54598 0.00332 29 8 C 1S -0.01354 -0.00172 -0.01526 0.01056 0.31231 30 1PX -0.00955 0.00645 -0.02864 -0.00539 0.43245 31 1PY 0.02612 0.01956 0.02545 -0.01094 -0.24970 32 1PZ 0.00335 -0.00391 0.00791 -0.00250 0.10409 33 9 H 1S 0.04039 0.00110 0.05943 -0.00648 -0.01544 34 10 H 1S 0.00624 0.00530 0.00059 0.00452 0.05083 35 11 H 1S 0.05083 0.05558 -0.03314 0.03254 0.00624 36 12 H 1S -0.01544 -0.02232 0.00121 -0.01320 0.04039 37 13 H 1S -0.00777 0.02187 0.01198 -0.02798 -0.01354 38 14 H 1S -0.01354 -0.01204 -0.01504 0.03082 -0.00779 39 15 H 1S 0.05029 0.00453 0.06754 -0.01672 -0.00523 40 16 H 1S -0.00525 0.01568 -0.00997 -0.00214 0.05027 41 17 O 1S 0.00028 -0.00681 0.00134 0.01032 0.00028 42 1PX -0.01239 0.02872 -0.00492 -0.03420 -0.01238 43 1PY 0.00417 -0.03528 0.00859 0.07002 -0.00417 44 1PZ -0.00412 0.04189 -0.01069 -0.07774 -0.00412 45 18 O 1S 0.00628 -0.01373 0.00272 0.01603 0.00627 46 1PX 0.01533 -0.04531 0.00946 0.07103 0.01531 47 1PY 0.00116 -0.03333 0.00945 0.06985 -0.00118 48 1PZ 0.00889 -0.03399 0.00853 0.04860 0.00888 49 19 S 1S -0.01456 0.07035 -0.01799 -0.13256 -0.01455 50 1PX 0.01362 -0.01581 0.00385 -0.00975 0.01360 51 1PY -0.00699 0.04484 -0.01225 -0.08889 0.00699 52 1PZ 0.00206 -0.00682 0.00322 0.02888 0.00207 53 1D 0 0.00009 -0.00920 0.00176 0.01910 0.00009 54 1D+1 0.00382 -0.01702 0.00487 0.03723 0.00382 55 1D-1 0.00131 -0.01278 0.00403 0.02432 -0.00133 56 1D+2 0.01008 -0.02874 0.00691 0.03673 0.01006 57 1D-2 -0.00313 0.01701 -0.00286 -0.02688 0.00312 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00489 0.95302 8 1PZ 0.00571 -0.00075 0.96322 9 3 C 1S 0.36096 0.21694 0.20111 1.11069 10 1PX -0.32173 -0.27334 -0.35503 -0.00594 0.98470 11 1PY -0.27854 -0.07503 -0.15609 0.06963 -0.00550 12 1PZ -0.32411 -0.14071 0.17903 0.00070 -0.01958 13 4 C 1S -0.00047 -0.00201 -0.00401 0.31334 0.38422 14 1PX 0.01561 0.01982 0.00598 -0.39816 -0.17878 15 1PY -0.00731 0.00565 -0.00396 0.24814 0.29307 16 1PZ -0.00242 0.00878 0.01461 -0.19366 -0.51118 17 5 C 1S -0.01556 0.00496 -0.00907 0.00185 -0.00235 18 1PX -0.02545 -0.00582 0.05897 0.00823 0.00697 19 1PY -0.01940 -0.01571 -0.01174 -0.00488 -0.02142 20 1PZ 0.05265 -0.01242 -0.11652 0.00070 0.00658 21 6 C 1S -0.00392 0.01296 0.00530 -0.02083 0.00142 22 1PX 0.00686 -0.02293 -0.00862 0.00141 -0.07158 23 1PY 0.00839 0.02446 0.01357 -0.01449 0.00298 24 1PZ 0.00369 -0.01376 -0.00098 0.00003 0.10601 25 7 C 1S -0.00170 0.01526 0.01059 0.01940 -0.02805 26 1PX 0.00645 0.02867 -0.00538 0.03149 -0.02324 27 1PY -0.01951 0.02543 0.01095 0.01341 -0.02639 28 1PZ -0.00393 -0.00786 -0.00245 -0.00472 -0.01732 29 8 C 1S -0.42874 0.23859 -0.07953 -0.01885 0.01372 30 1PX -0.24967 0.35944 -0.47719 -0.02539 0.01824 31 1PY 0.38304 -0.03803 -0.08165 -0.01368 -0.00583 32 1PZ -0.35195 0.01664 0.54637 -0.01008 0.01439 33 9 H 1S -0.02231 -0.00118 -0.01323 0.56942 -0.01374 34 10 H 1S 0.05561 0.03307 0.03256 -0.01937 -0.01059 35 11 H 1S 0.00530 -0.00060 0.00452 0.03965 0.04223 36 12 H 1S 0.00108 -0.05943 -0.00658 0.00815 -0.00129 37 13 H 1S -0.01203 0.01503 0.03082 0.00395 -0.00383 38 14 H 1S 0.02189 -0.01198 -0.02799 0.04778 -0.06167 39 15 H 1S 0.01562 0.01000 -0.00207 -0.01807 0.01894 40 16 H 1S 0.00446 -0.06752 -0.01674 -0.00635 0.00952 41 17 O 1S -0.00679 -0.00134 0.01029 0.00025 -0.00017 42 1PX 0.02868 0.00495 -0.03419 0.00072 0.00115 43 1PY 0.03521 0.00862 -0.06991 -0.00341 -0.00462 44 1PZ 0.04181 0.01074 -0.07765 0.00305 0.00619 45 18 O 1S -0.01370 -0.00273 0.01601 -0.00065 -0.00002 46 1PX -0.04520 -0.00951 0.07092 -0.00504 -0.00538 47 1PY 0.03337 0.00951 -0.06990 -0.00415 -0.00356 48 1PZ -0.03388 -0.00855 0.04843 0.00010 -0.00291 49 19 S 1S 0.07020 0.01807 -0.13238 0.00804 0.00825 50 1PX -0.01580 -0.00385 -0.00973 0.00448 0.00373 51 1PY -0.04481 -0.01231 0.08884 0.00626 0.00790 52 1PZ -0.00687 -0.00326 0.02898 -0.00560 -0.00300 53 1D 0 -0.00914 -0.00175 0.01900 -0.00001 -0.00236 54 1D+1 -0.01700 -0.00490 0.03721 -0.00253 -0.00370 55 1D-1 0.01282 0.00405 -0.02438 -0.00152 -0.00115 56 1D+2 -0.02867 -0.00693 0.03666 -0.00213 -0.00150 57 1D-2 -0.01694 -0.00287 0.02678 0.00095 0.00183 11 12 13 14 15 11 1PY 1.07194 12 1PZ -0.00461 1.00489 13 4 C 1S -0.26744 0.18297 1.10810 14 1PX 0.29537 -0.51075 0.05937 1.03479 15 1PY -0.07386 0.13758 0.02670 0.03374 0.99094 16 1PZ 0.13699 0.63725 0.02842 0.02426 0.01696 17 5 C 1S 0.01294 -0.00130 0.26771 -0.00966 -0.47845 18 1PX 0.00657 0.00219 -0.00926 0.14203 0.00062 19 1PY 0.02069 -0.00844 0.47846 -0.00126 -0.67068 20 1PZ 0.00614 0.00739 -0.00513 -0.11336 0.00155 21 6 C 1S 0.01449 0.00004 0.00185 0.00824 0.00487 22 1PX -0.00297 0.10611 -0.00236 0.00698 0.02142 23 1PY 0.00792 -0.00159 -0.01294 -0.00655 0.02068 24 1PZ 0.00163 -0.23769 -0.00130 0.00220 0.00845 25 7 C 1S -0.01742 -0.00333 0.00420 0.00092 -0.00003 26 1PX -0.02677 -0.05385 0.00628 -0.00356 -0.00248 27 1PY -0.00883 0.01536 0.00513 0.00217 -0.00207 28 1PZ 0.00466 0.05289 0.00196 0.00009 -0.00038 29 8 C 1S -0.00699 0.00858 0.02301 -0.01513 0.01551 30 1PX 0.01515 0.01723 0.02771 -0.07454 0.02150 31 1PY -0.00520 -0.00402 -0.00830 -0.01711 -0.00615 32 1PZ 0.00826 -0.00631 0.00534 0.06731 0.00295 33 9 H 1S 0.79723 -0.00105 -0.01628 0.01334 -0.00332 34 10 H 1S 0.01372 -0.00317 0.57105 0.63473 0.37208 35 11 H 1S -0.02951 0.01961 -0.01936 0.00215 0.02298 36 12 H 1S -0.00306 0.00018 0.04777 -0.00340 -0.07319 37 13 H 1S -0.00412 -0.00420 -0.00222 0.00726 0.00271 38 14 H 1S -0.02702 -0.00879 -0.00635 0.00436 -0.00364 39 15 H 1S 0.01236 0.00136 0.00447 -0.00692 0.00098 40 16 H 1S 0.00739 0.00217 -0.00125 -0.00191 -0.00139 41 17 O 1S 0.00024 0.00034 -0.00003 0.00206 -0.00006 42 1PX -0.00198 -0.00869 -0.00046 -0.00680 0.00017 43 1PY 0.00141 0.01915 0.00069 -0.01462 0.00058 44 1PZ -0.00319 -0.02504 -0.00010 -0.01803 0.00035 45 18 O 1S 0.00074 0.00313 0.00032 0.00221 -0.00002 46 1PX 0.00415 0.02903 0.00099 0.01576 -0.00009 47 1PY 0.00211 0.01979 0.00061 -0.01444 0.00084 48 1PZ 0.00118 0.00899 0.00017 0.00907 -0.00022 49 19 S 1S -0.00736 -0.04699 -0.00060 -0.02918 0.00066 50 1PX -0.00232 -0.01879 0.00044 -0.00748 0.00014 51 1PY -0.00272 -0.03578 -0.00094 0.01977 -0.00104 52 1PZ 0.00263 0.02125 0.00040 0.00671 0.00000 53 1D 0 0.00069 0.00641 -0.00010 0.00502 -0.00018 54 1D+1 0.00173 0.01540 0.00013 0.00881 -0.00006 55 1D-1 0.00052 0.00604 0.00027 -0.00454 0.00023 56 1D+2 0.00227 0.01204 0.00054 0.00686 -0.00011 57 1D-2 -0.00037 -0.00614 -0.00013 0.00469 -0.00014 16 17 18 19 20 16 1PZ 0.99164 17 5 C 1S -0.00539 1.10810 18 1PX -0.11338 0.05934 1.03475 19 1PY -0.00195 -0.02677 -0.03378 0.99102 20 1PZ 0.31946 0.02841 0.02421 -0.01699 0.99169 21 6 C 1S 0.00070 0.31334 -0.39835 -0.24770 -0.19383 22 1PX 0.00657 0.38441 -0.17909 -0.29269 -0.51160 23 1PY -0.00616 0.26701 -0.29500 -0.07322 -0.13695 24 1PZ 0.00742 0.18318 -0.51117 -0.13757 0.63689 25 7 C 1S -0.00617 0.02301 -0.01513 -0.01547 -0.03753 26 1PX 0.00633 0.02771 -0.07462 -0.02147 0.07737 27 1PY -0.01044 0.00829 0.01707 -0.00612 -0.06642 28 1PZ -0.00556 0.00539 0.06730 -0.00297 -0.15308 29 8 C 1S -0.03751 0.00420 0.00092 0.00003 -0.00616 30 1PX 0.07732 0.00627 -0.00356 0.00248 0.00633 31 1PY 0.06656 -0.00514 -0.00217 -0.00208 0.01043 32 1PZ -0.15301 0.00195 0.00008 0.00038 -0.00552 33 9 H 1S 0.00677 0.04777 -0.00333 0.07319 0.00015 34 10 H 1S 0.30817 -0.01936 0.00213 -0.02299 0.00106 35 11 H 1S 0.00109 0.57105 0.63435 -0.37278 0.30809 36 12 H 1S 0.00014 -0.01629 0.01335 0.00331 0.00676 37 13 H 1S -0.01306 -0.00635 0.00437 0.00363 0.01404 38 14 H 1S 0.01405 -0.00222 0.00726 -0.00272 -0.01307 39 15 H 1S 0.00051 -0.00125 -0.00192 0.00139 0.00724 40 16 H 1S 0.00723 0.00446 -0.00693 -0.00098 0.00054 41 17 O 1S -0.00435 -0.00003 0.00207 0.00006 -0.00437 42 1PX 0.01560 -0.00046 -0.00681 -0.00017 0.01561 43 1PY 0.02738 -0.00069 0.01465 0.00058 -0.02744 44 1PZ 0.03842 -0.00010 -0.01805 -0.00036 0.03846 45 18 O 1S -0.00570 0.00032 0.00222 0.00002 -0.00571 46 1PX -0.03577 0.00100 0.01579 0.00009 -0.03582 47 1PY 0.02675 -0.00061 0.01444 0.00084 -0.02673 48 1PZ -0.02002 0.00018 0.00911 0.00022 -0.02009 49 19 S 1S 0.06313 -0.00060 -0.02922 -0.00066 0.06321 50 1PX 0.01378 0.00044 -0.00750 -0.00014 0.01380 51 1PY -0.03584 0.00094 -0.01979 -0.00103 0.03587 52 1PZ -0.01493 0.00040 0.00669 0.00000 -0.01488 53 1D 0 -0.01022 -0.00010 0.00504 0.00018 -0.01026 54 1D+1 -0.01871 0.00013 0.00882 0.00006 -0.01872 55 1D-1 0.00842 -0.00027 0.00453 0.00023 -0.00839 56 1D+2 -0.01614 0.00054 0.00687 0.00011 -0.01617 57 1D-2 -0.00924 0.00013 -0.00471 -0.00014 0.00928 21 22 23 24 25 21 6 C 1S 1.11068 22 1PX -0.00600 0.98470 23 1PY -0.06962 0.00558 1.07191 24 1PZ 0.00068 -0.01956 0.00467 1.00483 25 7 C 1S -0.01884 0.01371 0.00697 0.00860 1.13339 26 1PX -0.02537 0.01823 -0.01519 0.01721 -0.05872 27 1PY 0.01369 0.00580 -0.00519 0.00403 -0.02240 28 1PZ -0.01009 0.01440 -0.00828 -0.00628 -0.00430 29 8 C 1S 0.01940 -0.02802 0.01744 -0.00335 -0.02740 30 1PX 0.03148 -0.02321 0.02682 -0.05380 0.02956 31 1PY -0.01341 0.02640 -0.00884 -0.01538 0.03000 32 1PZ -0.00478 -0.01725 -0.00473 0.05286 -0.03007 33 9 H 1S 0.00815 -0.00129 0.00306 0.00019 -0.00701 34 10 H 1S 0.03965 0.04223 0.02946 0.01966 0.00506 35 11 H 1S -0.01936 -0.01060 -0.01371 -0.00318 -0.00722 36 12 H 1S 0.56942 -0.01441 -0.79722 -0.00148 -0.01044 37 13 H 1S 0.04777 -0.06163 0.02706 -0.00878 0.55576 38 14 H 1S 0.00395 -0.00382 0.00413 -0.00421 0.00247 39 15 H 1S -0.00635 0.00951 -0.00740 0.00218 0.01074 40 16 H 1S -0.01806 0.01891 -0.01235 0.00136 0.54801 41 17 O 1S 0.00025 -0.00017 -0.00024 0.00033 0.00692 42 1PX 0.00072 0.00115 0.00199 -0.00868 -0.01726 43 1PY 0.00341 0.00461 0.00142 -0.01911 0.03521 44 1PZ 0.00306 0.00619 0.00320 -0.02503 0.00570 45 18 O 1S -0.00065 -0.00002 -0.00074 0.00313 0.00245 46 1PX -0.00504 -0.00539 -0.00416 0.02902 -0.01712 47 1PY 0.00415 0.00357 0.00212 -0.01980 0.03863 48 1PZ 0.00010 -0.00290 -0.00118 0.00895 0.02216 49 19 S 1S 0.00805 0.00825 0.00738 -0.04697 0.01965 50 1PX 0.00448 0.00373 0.00233 -0.01878 0.04655 51 1PY -0.00625 -0.00790 -0.00274 0.03575 -0.07762 52 1PZ -0.00561 -0.00302 -0.00264 0.02131 -0.04721 53 1D 0 0.00000 -0.00236 -0.00069 0.00639 0.00122 54 1D+1 -0.00254 -0.00371 -0.00174 0.01540 -0.01414 55 1D-1 0.00152 0.00116 0.00053 -0.00606 0.01851 56 1D+2 -0.00213 -0.00150 -0.00228 0.01204 0.00044 57 1D-2 -0.00095 -0.00182 -0.00037 0.00610 -0.01904 26 27 28 29 30 26 1PX 1.05867 27 1PY -0.03751 1.13175 28 1PZ 0.01728 -0.03948 1.08872 29 8 C 1S 0.02955 -0.02997 -0.03008 1.13334 30 1PX -0.10367 0.06569 0.12680 -0.05871 1.05878 31 1PY -0.06585 0.04656 0.09644 0.02240 0.03759 32 1PZ 0.12685 -0.09615 -0.22580 -0.00427 0.01729 33 9 H 1S -0.01042 -0.00586 0.00194 -0.01043 -0.01274 34 10 H 1S 0.00820 0.00177 -0.00152 -0.00722 -0.01057 35 11 H 1S -0.01057 -0.00357 -0.00331 0.00506 0.00820 36 12 H 1S -0.01273 -0.00555 0.00569 -0.00701 -0.01042 37 13 H 1S -0.51475 0.28534 -0.54325 0.00248 -0.00428 38 14 H 1S -0.00427 0.01404 0.00305 0.55582 -0.51530 39 15 H 1S -0.01282 0.00984 0.00981 0.54792 -0.06015 40 16 H 1S -0.06070 -0.78905 0.18880 0.01074 -0.01283 41 17 O 1S -0.00655 0.00616 -0.00632 0.00690 -0.00652 42 1PX 0.00909 -0.01471 -0.00453 -0.01722 0.00908 43 1PY -0.06269 0.03783 0.07396 -0.03521 0.06274 44 1PZ -0.04632 0.03101 0.10272 0.00568 -0.04625 45 18 O 1S 0.00394 0.00214 0.00409 0.00244 0.00395 46 1PX 0.05707 -0.03387 -0.06270 -0.01714 0.05709 47 1PY -0.06329 0.03949 0.07031 -0.03865 0.06330 48 1PZ -0.00261 0.01066 -0.02361 0.02207 -0.00251 49 19 S 1S -0.10290 0.07500 0.17055 0.01962 -0.10281 50 1PX -0.06858 0.07572 0.12135 0.04648 -0.06855 51 1PY 0.14761 -0.09142 -0.17917 0.07760 -0.14763 52 1PZ 0.09078 -0.07781 -0.08685 -0.04700 0.09044 53 1D 0 0.00518 -0.00115 -0.03459 0.00116 0.00528 54 1D+1 0.04039 -0.03361 -0.05687 -0.01409 0.04032 55 1D-1 -0.03412 0.02357 0.03152 -0.01849 0.03406 56 1D+2 0.01968 -0.00081 -0.02287 0.00041 0.01970 57 1D-2 0.03004 -0.02432 -0.04093 0.01904 -0.03010 31 32 33 34 35 31 1PY 1.13170 32 1PZ 0.03946 1.08891 33 9 H 1S 0.00553 0.00574 0.84451 34 10 H 1S 0.00357 -0.00329 -0.01430 0.84978 35 11 H 1S -0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S 0.00586 0.00197 0.01121 -0.01292 -0.01430 37 13 H 1S -0.01406 0.00301 -0.00253 0.00078 0.01016 38 14 H 1S -0.28415 -0.54329 0.00342 0.01017 0.00078 39 15 H 1S 0.78885 0.19006 0.01781 -0.00398 -0.00033 40 16 H 1S -0.00985 0.00982 0.00889 -0.00033 -0.00398 41 17 O 1S -0.00613 -0.00636 0.00039 -0.00005 -0.00005 42 1PX 0.01468 -0.00445 -0.00081 0.00069 0.00069 43 1PY 0.03799 -0.07402 -0.00075 -0.00094 0.00094 44 1PZ -0.03111 0.10265 -0.00213 0.00097 0.00097 45 18 O 1S -0.00214 0.00405 0.00048 -0.00029 -0.00029 46 1PX 0.03395 -0.06273 0.00175 -0.00153 -0.00153 47 1PY 0.03962 -0.07022 -0.00096 -0.00112 0.00112 48 1PZ -0.01054 -0.02377 0.00164 -0.00035 -0.00035 49 19 S 1S -0.07517 0.17045 -0.00318 0.00226 0.00226 50 1PX -0.07580 0.12116 0.00050 0.00054 0.00054 51 1PY -0.09175 0.17905 0.00169 0.00166 -0.00166 52 1PZ 0.07767 -0.08640 0.00022 -0.00089 -0.00089 53 1D 0 0.00128 -0.03467 0.00051 -0.00017 -0.00017 54 1D+1 0.03362 -0.05676 0.00086 -0.00054 -0.00054 55 1D-1 0.02360 -0.03137 -0.00043 -0.00033 0.00033 56 1D+2 0.00089 -0.02292 0.00119 -0.00076 -0.00076 57 1D-2 -0.02442 0.04097 0.00036 0.00019 -0.00019 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00342 0.82434 38 14 H 1S -0.00253 0.03625 0.82432 39 15 H 1S 0.00889 0.00039 0.01032 0.83410 40 16 H 1S 0.01781 0.01026 0.00041 0.00325 0.83411 41 17 O 1S 0.00039 0.01324 0.01322 -0.00181 -0.00180 42 1PX -0.00080 -0.01702 -0.01702 0.00366 0.00366 43 1PY 0.00074 0.01851 -0.01852 -0.00357 0.00362 44 1PZ -0.00213 -0.03154 -0.03151 0.00287 0.00285 45 18 O 1S 0.00048 0.00335 0.00336 0.00022 0.00022 46 1PX 0.00175 0.01417 0.01416 0.00222 0.00224 47 1PY 0.00095 0.01577 -0.01581 -0.00299 0.00305 48 1PZ 0.00164 0.01430 0.01425 -0.00524 -0.00522 49 19 S 1S -0.00318 -0.02240 -0.02236 0.00855 0.00853 50 1PX 0.00050 0.00138 0.00141 0.00118 0.00117 51 1PY -0.00168 -0.03513 0.03526 0.00876 -0.00884 52 1PZ 0.00022 -0.04018 -0.04012 0.00354 0.00354 53 1D 0 0.00051 0.02076 0.02069 -0.00542 -0.00542 54 1D+1 0.00085 0.00511 0.00511 0.00288 0.00289 55 1D-1 0.00043 0.01395 -0.01400 0.00126 -0.00122 56 1D+2 0.00119 0.00668 0.00665 -0.00529 -0.00530 57 1D-2 -0.00036 -0.00676 0.00676 -0.00041 0.00040 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.07811 1.66788 43 1PY -0.00012 0.00001 1.63617 44 1PZ 0.24872 -0.12519 0.00010 1.46505 45 18 O 1S 0.04360 0.08591 0.00001 -0.06973 1.87419 46 1PX 0.07825 0.10806 -0.00008 -0.08409 -0.23535 47 1PY 0.00002 -0.00026 -0.27577 -0.00016 0.00013 48 1PZ -0.07548 0.25503 -0.00022 0.13320 -0.10808 49 19 S 1S 0.07165 -0.13821 0.00011 -0.19778 0.07020 50 1PX 0.08058 0.44787 0.00016 -0.19091 -0.34385 51 1PY -0.00019 0.00023 0.62556 0.00063 0.00015 52 1PZ 0.35340 -0.31228 0.00062 -0.63350 -0.11997 53 1D 0 0.09128 -0.20583 0.00037 -0.21198 -0.00701 54 1D+1 0.08096 0.23422 0.00019 -0.30915 0.09592 55 1D-1 -0.00010 0.00008 0.26978 0.00042 -0.00006 56 1D+2 0.02399 0.16345 0.00020 -0.09450 0.08118 57 1D-2 -0.00005 -0.00015 0.12272 0.00025 -0.00010 46 47 48 49 50 46 1PX 1.51500 47 1PY 0.00011 1.64438 48 1PZ -0.14680 0.00008 1.63924 49 19 S 1S 0.16758 -0.00014 0.16489 1.80183 50 1PX -0.55761 0.00058 -0.42888 0.17347 0.81601 51 1PY 0.00049 0.61745 0.00020 0.00005 0.00001 52 1PZ -0.30038 0.00018 0.36611 -0.15813 -0.06320 53 1D 0 0.07000 0.00000 -0.27871 -0.05153 0.00879 54 1D+1 0.35663 -0.00023 -0.12411 -0.13564 -0.07285 55 1D-1 -0.00030 -0.15457 0.00013 0.00011 0.00009 56 1D+2 0.18504 -0.00033 0.14189 -0.06579 -0.11430 57 1D-2 -0.00035 -0.25336 -0.00016 0.00010 0.00008 51 52 53 54 55 51 1PY 0.75530 52 1PZ 0.00000 0.80763 53 1D 0 -0.00005 0.11619 0.10720 54 1D+1 0.00000 0.05073 0.06021 0.20234 55 1D-1 0.03018 -0.00012 -0.00005 -0.00012 0.05500 56 1D+2 -0.00001 0.03147 -0.01237 0.08843 0.00000 57 1D-2 -0.03297 -0.00004 0.00000 -0.00011 0.03295 56 57 56 1D+2 0.06784 57 1D-2 -0.00004 0.04656 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08975 2 1PX 0.00000 0.94269 3 1PY 0.00000 0.00000 0.95308 4 1PZ 0.00000 0.00000 0.00000 0.96338 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08971 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94267 7 1PY 0.00000 0.95302 8 1PZ 0.00000 0.00000 0.96322 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98470 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07194 12 1PZ 0.00000 1.00489 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03479 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99094 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99164 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03475 19 1PY 0.00000 0.00000 0.00000 0.99102 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99169 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11068 22 1PX 0.00000 0.98470 23 1PY 0.00000 0.00000 1.07191 24 1PZ 0.00000 0.00000 0.00000 1.00483 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13339 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05867 27 1PY 0.00000 1.13175 28 1PZ 0.00000 0.00000 1.08872 29 8 C 1S 0.00000 0.00000 0.00000 1.13334 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05878 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13170 32 1PZ 0.00000 1.08891 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84978 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84452 37 13 H 1S 0.00000 0.82434 38 14 H 1S 0.00000 0.00000 0.82432 39 15 H 1S 0.00000 0.00000 0.00000 0.83410 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.00000 1.66788 43 1PY 0.00000 0.00000 1.63617 44 1PZ 0.00000 0.00000 0.00000 1.46505 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87419 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.51500 47 1PY 0.00000 1.64438 48 1PZ 0.00000 0.00000 1.63924 49 19 S 1S 0.00000 0.00000 0.00000 1.80183 50 1PX 0.00000 0.00000 0.00000 0.00000 0.81601 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75530 52 1PZ 0.00000 0.80763 53 1D 0 0.00000 0.00000 0.10720 54 1D+1 0.00000 0.00000 0.00000 0.20234 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05500 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06784 57 1D-2 0.00000 0.04656 Gross orbital populations: 1 1 1 C 1S 1.08975 2 1PX 0.94269 3 1PY 0.95308 4 1PZ 0.96338 5 2 C 1S 1.08971 6 1PX 0.94267 7 1PY 0.95302 8 1PZ 0.96322 9 3 C 1S 1.11069 10 1PX 0.98470 11 1PY 1.07194 12 1PZ 1.00489 13 4 C 1S 1.10810 14 1PX 1.03479 15 1PY 0.99094 16 1PZ 0.99164 17 5 C 1S 1.10810 18 1PX 1.03475 19 1PY 0.99102 20 1PZ 0.99169 21 6 C 1S 1.11068 22 1PX 0.98470 23 1PY 1.07191 24 1PZ 1.00483 25 7 C 1S 1.13339 26 1PX 1.05867 27 1PY 1.13175 28 1PZ 1.08872 29 8 C 1S 1.13334 30 1PX 1.05878 31 1PY 1.13170 32 1PZ 1.08891 33 9 H 1S 0.84451 34 10 H 1S 0.84978 35 11 H 1S 0.84977 36 12 H 1S 0.84452 37 13 H 1S 0.82434 38 14 H 1S 0.82432 39 15 H 1S 0.83410 40 16 H 1S 0.83411 41 17 O 1S 1.87481 42 1PX 1.66788 43 1PY 1.63617 44 1PZ 1.46505 45 18 O 1S 1.87419 46 1PX 1.51500 47 1PY 1.64438 48 1PZ 1.63924 49 19 S 1S 1.80183 50 1PX 0.81601 51 1PY 0.75530 52 1PZ 0.80763 53 1D 0 0.10720 54 1D+1 0.20234 55 1D-1 0.05500 56 1D+2 0.06784 57 1D-2 0.04656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948897 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948621 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172214 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125468 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172114 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412532 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412739 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844508 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849778 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844520 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824339 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824315 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834109 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643900 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672812 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.659708 Mulliken charges: 1 1 C 0.051103 2 C 0.051379 3 C -0.172214 4 C -0.125468 5 C -0.125552 6 C -0.172114 7 C -0.412532 8 C -0.412739 9 H 0.155492 10 H 0.150222 11 H 0.150229 12 H 0.155480 13 H 0.175661 14 H 0.175685 15 H 0.165898 16 H 0.165891 17 O -0.643900 18 O -0.672812 19 S 1.340292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051103 2 C 0.051379 3 C -0.016722 4 C 0.024754 5 C 0.024677 6 C -0.016634 7 C -0.070980 8 C -0.071157 17 O -0.643900 18 O -0.672812 19 S 1.340292 APT charges: 1 1 C 0.051103 2 C 0.051379 3 C -0.172214 4 C -0.125468 5 C -0.125552 6 C -0.172114 7 C -0.412532 8 C -0.412739 9 H 0.155492 10 H 0.150222 11 H 0.150229 12 H 0.155480 13 H 0.175661 14 H 0.175685 15 H 0.165898 16 H 0.165891 17 O -0.643900 18 O -0.672812 19 S 1.340292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051103 2 C 0.051379 3 C -0.016722 4 C 0.024754 5 C 0.024677 6 C -0.016634 7 C -0.070980 8 C -0.071157 17 O -0.643900 18 O -0.672812 19 S 1.340292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2197 Y= -0.0002 Z= -1.9542 Tot= 3.7664 N-N= 3.377171661929D+02 E-N=-6.035332106166D+02 KE=-3.434144785362D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179086 -0.911289 2 O -1.109526 -1.100953 3 O -1.091793 -0.871352 4 O -1.031680 -1.024907 5 O -0.997327 -1.002865 6 O -0.910147 -0.910255 7 O -0.858972 -0.859484 8 O -0.782173 -0.777058 9 O -0.736729 -0.735605 10 O -0.731245 -0.607862 11 O -0.640868 -0.624421 12 O -0.619887 -0.575843 13 O -0.601193 -0.606869 14 O -0.554956 -0.472047 15 O -0.552543 -0.402986 16 O -0.541591 -0.426814 17 O -0.537171 -0.520018 18 O -0.532709 -0.426790 19 O -0.521924 -0.533831 20 O -0.512248 -0.481288 21 O -0.481916 -0.442146 22 O -0.466778 -0.448284 23 O -0.443609 -0.438849 24 O -0.435135 -0.269259 25 O -0.431656 -0.268689 26 O -0.415206 -0.381813 27 O -0.398901 -0.404885 28 O -0.329477 -0.313845 29 O -0.329391 -0.330416 30 V -0.054833 -0.293513 31 V -0.015574 -0.176819 32 V 0.016262 -0.263507 33 V 0.027791 -0.230594 34 V 0.046735 -0.097493 35 V 0.082062 -0.238588 36 V 0.102064 -0.037309 37 V 0.130774 -0.214239 38 V 0.134067 -0.206939 39 V 0.148562 -0.229277 40 V 0.159662 -0.195998 41 V 0.169950 -0.217917 42 V 0.175804 -0.197580 43 V 0.183574 -0.207606 44 V 0.196615 -0.235325 45 V 0.197527 -0.222741 46 V 0.201916 -0.240605 47 V 0.204246 -0.244165 48 V 0.208175 -0.268409 49 V 0.213886 -0.230430 50 V 0.215110 -0.230314 51 V 0.215325 -0.232411 52 V 0.220603 -0.224908 53 V 0.289562 -0.077376 54 V 0.292968 -0.123737 55 V 0.301251 -0.085600 56 V 0.302146 -0.106762 57 V 0.337444 -0.036252 Total kinetic energy from orbitals=-3.434144785362D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.085 -0.013 83.331 27.289 0.000 56.583 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 0.000034916 0.000075815 -0.000011711 2 6 -0.000037768 0.000032494 0.000009967 3 6 0.000016729 -0.000019449 -0.000000373 4 6 -0.000020560 0.000008667 0.000015427 5 6 -0.000013180 -0.000005136 0.000016587 6 6 0.000007682 0.000016851 -0.000011107 7 6 -0.000055956 -0.000072638 -0.000016660 8 6 0.000062379 -0.000038639 -0.000029963 9 1 0.000001270 -0.000000580 -0.000002729 10 1 -0.000002502 0.000000361 -0.000001260 11 1 -0.000003099 -0.000000041 -0.000002461 12 1 0.000000371 0.000000458 -0.000004465 13 1 0.000018068 0.000021254 -0.000005198 14 1 0.000001901 0.000008841 0.000001865 15 1 -0.000005066 -0.000003518 0.000001584 16 1 -0.000014167 -0.000009448 0.000013157 17 8 0.000019235 0.000009170 0.000010658 18 8 -0.000001555 0.000004256 -0.000000630 19 16 -0.000008698 -0.000028719 0.000017314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075815 RMS 0.000023027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061670 RMS 0.000011851 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04100 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10516 0.10923 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35682 0.38932 0.42781 Eigenvalues --- 0.49750 0.52277 0.55780 0.59527 0.63739 Eigenvalues --- 0.70394 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D22 1 -0.52919 -0.52904 0.29150 -0.29145 -0.24290 D12 R19 R20 A29 R3 1 0.24290 -0.11449 -0.11441 0.10807 0.09886 RFO step: Lambda0=4.350722782D-09 Lambda=-1.70193489D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048971 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75871 0.00001 0.00000 0.00000 0.00000 2.75870 R2 2.75389 0.00001 0.00000 0.00002 0.00002 2.75391 R3 2.59715 -0.00006 0.00000 -0.00013 -0.00013 2.59703 R4 2.75393 0.00001 0.00000 -0.00002 -0.00002 2.75391 R5 2.59686 0.00006 0.00000 0.00017 0.00017 2.59703 R6 2.56036 0.00003 0.00000 0.00006 0.00006 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00001 0.00000 -0.00001 -0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 0.00002 0.00000 0.00004 0.00004 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05206 0.00001 0.00000 -0.00003 -0.00003 2.05203 R14 2.04843 -0.00001 0.00000 0.00004 0.00004 2.04847 R15 4.47420 0.00002 0.00000 0.00063 0.00063 4.47484 R16 2.05200 -0.00001 0.00000 0.00003 0.00003 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47571 0.00000 0.00000 -0.00087 -0.00087 4.47484 R19 4.68514 0.00000 0.00000 0.00012 0.00012 4.68526 R20 4.68547 0.00000 0.00000 -0.00021 -0.00021 4.68527 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69418 0.00000 0.00000 0.00004 0.00004 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09120 -0.00001 0.00000 -0.00005 -0.00005 2.09115 A3 2.11847 0.00000 0.00000 0.00004 0.00004 2.11851 A4 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A5 2.09117 -0.00001 0.00000 -0.00003 -0.00003 2.09115 A6 2.11853 0.00001 0.00000 -0.00002 -0.00002 2.11851 A7 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00001 0.00001 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 A18 2.11947 0.00000 0.00000 0.00002 0.00002 2.11949 A19 2.16637 0.00004 0.00000 0.00053 0.00053 2.16689 A20 2.11556 -0.00002 0.00000 -0.00035 -0.00035 2.11521 A21 1.59432 0.00002 0.00000 0.00009 0.00009 1.59440 A22 1.95103 -0.00001 0.00000 -0.00011 -0.00011 1.95092 A23 1.97778 -0.00001 0.00000 0.00010 0.00010 1.97789 A24 2.16706 -0.00001 0.00000 -0.00016 -0.00016 2.16689 A25 2.11527 0.00001 0.00000 -0.00006 -0.00006 2.11521 A26 1.59424 0.00000 0.00000 0.00016 0.00016 1.59440 A27 1.95078 0.00000 0.00000 0.00014 0.00014 1.95092 A28 1.97813 0.00000 0.00000 -0.00024 -0.00024 1.97789 A29 1.27900 -0.00001 0.00000 -0.00001 -0.00001 1.27900 A30 1.18670 -0.00001 0.00000 -0.00008 -0.00008 1.18662 A31 1.98208 0.00000 0.00000 0.00034 0.00034 1.98242 A32 1.86986 0.00000 0.00000 -0.00045 -0.00045 1.86940 A33 1.18635 0.00000 0.00000 0.00027 0.00027 1.18662 A34 1.98159 0.00002 0.00000 0.00082 0.00082 1.98242 A35 1.86983 0.00000 0.00000 -0.00043 -0.00043 1.86940 A36 0.91227 0.00000 0.00000 0.00016 0.00016 0.91243 A37 2.43099 0.00000 0.00000 0.00026 0.00026 2.43125 A38 1.47427 0.00000 0.00000 -0.00062 -0.00062 1.47366 A39 2.43038 0.00002 0.00000 0.00087 0.00087 2.43125 A40 1.47416 0.00000 0.00000 -0.00051 -0.00051 1.47366 A41 2.24439 -0.00001 0.00000 -0.00020 -0.00020 2.24419 D1 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D2 -2.96208 0.00000 0.00000 -0.00037 -0.00037 -2.96244 D3 2.96302 0.00000 0.00000 -0.00057 -0.00057 2.96244 D4 0.00042 -0.00001 0.00000 -0.00042 -0.00042 0.00000 D5 -0.02586 0.00000 0.00000 0.00052 0.00052 -0.02534 D6 3.13287 0.00000 0.00000 0.00053 0.00053 3.13341 D7 -2.98542 0.00001 0.00000 0.00058 0.00058 -2.98483 D8 0.17332 0.00000 0.00000 0.00060 0.00060 0.17392 D9 0.64264 0.00000 0.00000 0.00026 0.00026 0.64290 D10 -2.86202 0.00000 0.00000 0.00045 0.00045 -2.86157 D11 -0.79373 0.00000 0.00000 0.00051 0.00051 -0.79322 D12 -2.68428 0.00000 0.00000 0.00020 0.00020 -2.68408 D13 0.09424 0.00000 0.00000 0.00039 0.00039 0.09463 D14 2.16253 0.00000 0.00000 0.00045 0.00045 2.16298 D15 0.02515 0.00000 0.00000 0.00020 0.00020 0.02534 D16 -3.13357 0.00000 0.00000 0.00016 0.00016 -3.13341 D17 2.98479 0.00000 0.00000 0.00004 0.00004 2.98483 D18 -0.17393 0.00000 0.00000 0.00001 0.00001 -0.17392 D19 -0.64279 0.00001 0.00000 -0.00011 -0.00011 -0.64290 D20 2.86141 0.00001 0.00000 0.00016 0.00016 2.86157 D21 0.79286 0.00001 0.00000 0.00036 0.00036 0.79322 D22 2.68405 0.00000 0.00000 0.00004 0.00004 2.68408 D23 -0.09494 0.00000 0.00000 0.00031 0.00031 -0.09463 D24 -2.16349 0.00001 0.00000 0.00051 0.00051 -2.16298 D25 -0.02615 0.00000 0.00000 0.00015 0.00015 -0.02600 D26 3.12066 0.00000 0.00000 0.00002 0.00002 3.12068 D27 3.13329 0.00000 0.00000 0.00019 0.00019 3.13348 D28 -0.00307 0.00000 0.00000 0.00005 0.00005 -0.00302 D29 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D30 -3.13636 0.00000 0.00000 -0.00034 -0.00034 -3.13670 D31 3.13673 0.00000 0.00000 -0.00004 -0.00004 3.13670 D32 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D33 0.02618 0.00000 0.00000 -0.00017 -0.00017 0.02600 D34 -3.13329 0.00000 0.00000 -0.00019 -0.00019 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00304 0.00000 0.00000 -0.00002 -0.00002 0.00302 D37 0.87983 0.00002 0.00000 -0.00010 -0.00010 0.87973 D38 1.34685 0.00002 0.00000 -0.00006 -0.00006 1.34680 D39 -1.02081 0.00000 0.00000 -0.00095 -0.00095 -1.02176 D40 2.68197 0.00001 0.00000 -0.00045 -0.00045 2.68151 D41 3.06275 0.00000 0.00000 -0.00042 -0.00042 3.06233 D42 -2.75341 0.00000 0.00000 -0.00038 -0.00038 -2.75379 D43 1.16211 -0.00002 0.00000 -0.00127 -0.00127 1.16084 D44 -1.41830 -0.00001 0.00000 -0.00077 -0.00077 -1.41907 D45 -0.87976 0.00001 0.00000 0.00003 0.00003 -0.87973 D46 -1.34683 0.00001 0.00000 0.00003 0.00003 -1.34680 D47 1.02149 0.00001 0.00000 0.00027 0.00027 1.02175 D48 -2.68193 0.00001 0.00000 0.00042 0.00042 -2.68152 D49 -3.06242 0.00001 0.00000 0.00009 0.00009 -3.06233 D50 2.75370 0.00000 0.00000 0.00009 0.00009 2.75379 D51 -1.16117 0.00000 0.00000 0.00033 0.00033 -1.16084 D52 1.41859 0.00000 0.00000 0.00048 0.00048 1.41907 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001947 0.001800 NO RMS Displacement 0.000490 0.001200 YES Predicted change in Energy=-8.292138D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655818 0.729522 -0.645736 2 6 0 -0.656157 -0.730320 -0.644876 3 6 0 -1.801933 -1.413368 -0.058037 4 6 0 -2.852981 -0.723239 0.446747 5 6 0 -2.852645 0.724745 0.445894 6 6 0 -1.801277 1.413791 -0.059702 7 6 0 0.485583 1.412327 -0.991640 8 6 0 0.484928 -1.414061 -0.989975 9 1 0 -1.784445 -2.503119 -0.057555 10 1 0 -3.719863 -1.230625 0.868834 11 1 0 -3.719292 1.233030 0.867383 12 1 0 -1.783285 2.503534 -0.060505 13 1 0 1.177906 1.090795 -1.763950 14 1 0 1.177399 -1.093760 -1.762663 15 1 0 0.601091 -2.466304 -0.756828 16 1 0 0.602234 2.464790 -0.759733 17 8 0 1.421784 0.000526 1.740279 18 8 0 3.125791 -0.001002 -0.180334 19 16 0 1.810786 -0.000372 0.370511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453106 1.354912 0.000000 5 C 2.453106 2.851588 2.435050 1.447983 0.000000 6 C 1.457305 2.500189 2.827160 2.435050 1.354912 7 C 1.374288 2.452499 3.753517 4.216112 3.699059 8 C 2.452499 1.374288 2.469461 3.699059 4.216112 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940110 3.453683 2.137976 1.089534 2.180462 11 H 3.453683 3.940110 3.396482 2.180462 1.089534 12 H 2.181925 3.474150 3.916947 3.437094 2.136367 13 H 2.177949 2.816481 4.249753 4.942261 4.611154 14 H 2.816482 2.177949 3.447364 4.611154 4.942261 15 H 3.435908 2.146356 2.715052 4.051849 4.853620 16 H 2.146356 3.435908 4.616546 4.853620 4.051849 17 O 3.246681 3.246682 3.952896 4.524453 4.524453 18 O 3.879540 3.879540 5.127591 6.054797 6.054797 19 S 2.765799 2.765799 3.902813 4.720071 4.720071 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753517 2.826389 0.000000 9 H 3.916947 4.621283 2.684307 0.000000 10 H 3.396482 5.303992 4.600988 2.494650 0.000000 11 H 2.137976 4.600988 5.303992 4.307894 2.463655 12 H 1.089891 2.684307 4.621283 5.006654 4.307894 13 H 3.447364 1.085890 2.711745 4.960193 6.025668 14 H 4.249754 2.711745 1.085890 3.696783 5.561177 15 H 4.616546 3.887449 1.084005 2.486186 4.779155 16 H 2.715052 1.084005 3.887449 5.556024 5.915137 17 O 3.952895 3.214505 3.214505 4.447511 5.358329 18 O 5.127592 3.102647 3.102646 5.512357 7.033897 19 S 3.902813 2.367982 2.367982 4.401440 5.687700 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561177 3.696783 0.000000 14 H 6.025669 4.960193 2.184555 0.000000 15 H 5.915137 5.556024 3.741652 1.796584 0.000000 16 H 4.779155 2.486186 1.796584 3.741652 4.931095 17 O 5.358328 4.447510 3.678014 3.678014 3.604765 18 O 7.033897 5.512358 2.737538 2.737538 3.575495 19 S 5.687700 4.401440 2.479335 2.479336 2.969019 16 17 18 19 16 H 0.000000 17 O 3.604764 0.000000 18 O 3.575496 2.567566 0.000000 19 S 2.969019 1.423935 1.425716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656047 -0.729921 -0.645268 2 6 0 0.656047 0.729921 -0.645268 3 6 0 1.801643 1.413580 -0.058787 4 6 0 2.852832 0.723992 0.446442 5 6 0 2.852832 -0.723992 0.446442 6 6 0 1.801643 -1.413580 -0.058788 7 6 0 -0.485183 -1.413194 -0.990812 8 6 0 -0.485183 1.413195 -0.990811 9 1 0 1.783903 2.503327 -0.058948 10 1 0 3.719581 1.231828 0.868263 11 1 0 3.719581 -1.231828 0.868262 12 1 0 1.783903 -2.503327 -0.058950 13 1 0 -1.177551 -1.092277 -1.763337 14 1 0 -1.177551 1.092278 -1.763336 15 1 0 -0.601599 2.465548 -0.758288 16 1 0 -0.601598 -2.465547 -0.758290 17 8 0 -1.421814 -0.000001 1.740240 18 8 0 -3.125749 0.000001 -0.180437 19 16 0 -1.810765 0.000000 0.370457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053070 0.7011250 0.6546399 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 337.7123216888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_PM6_product_transitionstate_notfrozen.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000314 0.000042 -0.000073 Ang= 0.04 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) = 0.400173775387E-02 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0001 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 -0.000000040 -0.000000036 -0.000000001 2 6 -0.000000065 0.000000026 0.000000012 3 6 0.000000019 0.000000004 -0.000000012 4 6 -0.000000006 0.000000021 0.000000005 5 6 -0.000000011 -0.000000017 -0.000000003 6 6 0.000000005 0.000000002 -0.000000003 7 6 0.000000047 0.000000008 -0.000000011 8 6 0.000000050 -0.000000035 0.000000016 9 1 0.000000001 0.000000004 0.000000001 10 1 0.000000000 0.000000001 0.000000000 11 1 0.000000003 0.000000000 0.000000001 12 1 0.000000002 0.000000000 0.000000001 13 1 -0.000000017 0.000000022 0.000000006 14 1 0.000000001 0.000000002 -0.000000004 15 1 -0.000000009 -0.000000006 -0.000000008 16 1 0.000000002 0.000000004 -0.000000003 17 8 0.000000012 -0.000000010 0.000000009 18 8 0.000000012 0.000000001 0.000000011 19 16 -0.000000006 0.000000010 -0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 Search for a saddle point. Step number 2 out of a maximum of 114 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 --- -0.04100 0.00610 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02565 0.02862 0.03017 0.03282 0.03589 Eigenvalues --- 0.03694 0.04569 0.06616 0.07903 0.10307 Eigenvalues --- 0.10516 0.10923 0.11043 0.11050 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22738 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35682 0.38932 0.42781 Eigenvalues --- 0.49750 0.52277 0.55780 0.59527 0.63739 Eigenvalues --- 0.70394 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.52914 -0.52908 0.29154 -0.29141 0.24295 D22 R19 R20 A29 R3 1 -0.24286 -0.11452 -0.11438 0.10806 0.09886 RFO step: Lambda0=2.775557562D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R19 4.68526 0.00000 0.00000 0.00000 0.00000 4.68527 R20 4.68527 0.00000 0.00000 0.00000 0.00000 4.68527 R21 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A31 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A36 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A37 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A38 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A39 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A40 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A41 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D8 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D9 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D10 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D11 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D12 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D13 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D14 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D18 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D22 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D23 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D24 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D38 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D39 -1.02176 0.00000 0.00000 0.00000 0.00000 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D41 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D42 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D43 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D46 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D47 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D48 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D49 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D50 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D51 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D52 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.652275D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,19) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 2.368 -DE/DX = 0.0 ! ! R19 R(13,19) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,19) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4239 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9775 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8138 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1539 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1925 -DE/DX = 0.0 ! ! A21 A(1,7,19) 91.3526 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(16,7,19) 113.3245 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 121.1925 -DE/DX = 0.0 ! ! A26 A(2,8,19) 91.3526 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7793 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3245 -DE/DX = 0.0 ! ! A29 A(7,19,8) 73.2811 -DE/DX = 0.0 ! ! A30 A(7,19,14) 67.9882 -DE/DX = 0.0 ! ! A31 A(7,19,17) 113.584 -DE/DX = 0.0 ! ! A32 A(7,19,18) 107.109 -DE/DX = 0.0 ! ! A33 A(8,19,13) 67.9882 -DE/DX = 0.0 ! ! A34 A(8,19,17) 113.5841 -DE/DX = 0.0 ! ! A35 A(8,19,18) 107.1089 -DE/DX = 0.0 ! ! A36 A(13,19,14) 52.2783 -DE/DX = 0.0 ! ! A37 A(13,19,17) 139.3005 -DE/DX = 0.0 ! ! A38 A(13,19,18) 84.4344 -DE/DX = 0.0 ! ! A39 A(14,19,17) 139.3005 -DE/DX = 0.0 ! ! A40 A(14,19,18) 84.4344 -DE/DX = 0.0 ! ! A41 A(17,19,18) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7355 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7355 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5309 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0182 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9648 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8356 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.956 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -45.4483 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7866 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4218 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 123.9294 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5309 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0182 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9648 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8356 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.956 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 45.4483 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7866 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4218 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -123.9294 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5355 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5355 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.173 -DE/DX = 0.0 ! ! D37 D(1,7,19,8) 50.4049 -DE/DX = 0.0 ! ! D38 D(1,7,19,14) 77.1658 -DE/DX = 0.0 ! ! D39 D(1,7,19,17) -58.5423 -DE/DX = 0.0 ! ! D40 D(1,7,19,18) 153.6395 -DE/DX = 0.0 ! ! D41 D(16,7,19,8) 175.4586 -DE/DX = 0.0 ! ! D42 D(16,7,19,14) -157.7804 -DE/DX = 0.0 ! ! D43 D(16,7,19,17) 66.5115 -DE/DX = 0.0 ! ! D44 D(16,7,19,18) -81.3068 -DE/DX = 0.0 ! ! D45 D(2,8,19,7) -50.4049 -DE/DX = 0.0 ! ! D46 D(2,8,19,13) -77.1658 -DE/DX = 0.0 ! ! D47 D(2,8,19,17) 58.5422 -DE/DX = 0.0 ! ! D48 D(2,8,19,18) -153.6395 -DE/DX = 0.0 ! ! D49 D(15,8,19,7) -175.4586 -DE/DX = 0.0 ! ! D50 D(15,8,19,13) 157.7804 -DE/DX = 0.0 ! ! D51 D(15,8,19,17) -66.5115 -DE/DX = 0.0 ! ! D52 D(15,8,19,18) 81.3067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655818 0.729522 -0.645736 2 6 0 -0.656157 -0.730320 -0.644876 3 6 0 -1.801933 -1.413368 -0.058037 4 6 0 -2.852981 -0.723239 0.446747 5 6 0 -2.852645 0.724745 0.445894 6 6 0 -1.801277 1.413791 -0.059702 7 6 0 0.485583 1.412327 -0.991640 8 6 0 0.484928 -1.414061 -0.989975 9 1 0 -1.784445 -2.503119 -0.057555 10 1 0 -3.719863 -1.230625 0.868834 11 1 0 -3.719292 1.233030 0.867383 12 1 0 -1.783285 2.503534 -0.060505 13 1 0 1.177906 1.090795 -1.763950 14 1 0 1.177399 -1.093760 -1.762663 15 1 0 0.601091 -2.466304 -0.756828 16 1 0 0.602234 2.464790 -0.759733 17 8 0 1.421784 0.000526 1.740279 18 8 0 3.125791 -0.001002 -0.180334 19 16 0 1.810786 -0.000372 0.370511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453106 1.354912 0.000000 5 C 2.453106 2.851588 2.435050 1.447983 0.000000 6 C 1.457305 2.500189 2.827160 2.435050 1.354912 7 C 1.374288 2.452499 3.753517 4.216112 3.699059 8 C 2.452499 1.374288 2.469461 3.699059 4.216112 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940110 3.453683 2.137976 1.089534 2.180462 11 H 3.453683 3.940110 3.396482 2.180462 1.089534 12 H 2.181925 3.474150 3.916947 3.437094 2.136367 13 H 2.177949 2.816481 4.249753 4.942261 4.611154 14 H 2.816482 2.177949 3.447364 4.611154 4.942261 15 H 3.435908 2.146356 2.715052 4.051849 4.853620 16 H 2.146356 3.435908 4.616546 4.853620 4.051849 17 O 3.246681 3.246682 3.952896 4.524453 4.524453 18 O 3.879540 3.879540 5.127591 6.054797 6.054797 19 S 2.765799 2.765799 3.902813 4.720071 4.720071 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753517 2.826389 0.000000 9 H 3.916947 4.621283 2.684307 0.000000 10 H 3.396482 5.303992 4.600988 2.494650 0.000000 11 H 2.137976 4.600988 5.303992 4.307894 2.463655 12 H 1.089891 2.684307 4.621283 5.006654 4.307894 13 H 3.447364 1.085890 2.711745 4.960193 6.025668 14 H 4.249754 2.711745 1.085890 3.696783 5.561177 15 H 4.616546 3.887449 1.084005 2.486186 4.779155 16 H 2.715052 1.084005 3.887449 5.556024 5.915137 17 O 3.952895 3.214505 3.214505 4.447511 5.358329 18 O 5.127592 3.102647 3.102646 5.512357 7.033897 19 S 3.902813 2.367982 2.367982 4.401440 5.687700 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561177 3.696783 0.000000 14 H 6.025669 4.960193 2.184555 0.000000 15 H 5.915137 5.556024 3.741652 1.796584 0.000000 16 H 4.779155 2.486186 1.796584 3.741652 4.931095 17 O 5.358328 4.447510 3.678014 3.678014 3.604765 18 O 7.033897 5.512358 2.737538 2.737538 3.575495 19 S 5.687700 4.401440 2.479335 2.479336 2.969019 16 17 18 19 16 H 0.000000 17 O 3.604764 0.000000 18 O 3.575496 2.567566 0.000000 19 S 2.969019 1.423935 1.425716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656047 -0.729921 -0.645268 2 6 0 0.656047 0.729921 -0.645268 3 6 0 1.801643 1.413580 -0.058787 4 6 0 2.852832 0.723992 0.446442 5 6 0 2.852832 -0.723992 0.446442 6 6 0 1.801643 -1.413580 -0.058788 7 6 0 -0.485183 -1.413194 -0.990812 8 6 0 -0.485183 1.413195 -0.990811 9 1 0 1.783903 2.503327 -0.058948 10 1 0 3.719581 1.231828 0.868263 11 1 0 3.719581 -1.231828 0.868262 12 1 0 1.783903 -2.503327 -0.058950 13 1 0 -1.177551 -1.092277 -1.763337 14 1 0 -1.177551 1.092278 -1.763336 15 1 0 -0.601599 2.465548 -0.758288 16 1 0 -0.601598 -2.465547 -0.758290 17 8 0 -1.421814 -0.000001 1.740240 18 8 0 -3.125749 0.000001 -0.180437 19 16 0 -1.810765 0.000000 0.370457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053070 0.7011250 0.6546399 ********************************************************************** 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00723 -0.06444 0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00162 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 41 17 O 1S 0.44563 0.02140 0.58785 0.06690 0.00000 42 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.01148 44 1PZ -0.24612 -0.00876 -0.18223 -0.00624 0.00000 45 18 O 1S 0.42850 -0.15837 -0.57015 0.08782 0.00000 46 1PX 0.22784 -0.04864 -0.17944 0.00867 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 48 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 49 19 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 50 1PX -0.15142 0.12079 0.30235 -0.09625 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.04854 52 1PZ 0.14321 0.00139 0.36664 0.07499 0.00000 53 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 54 1D+1 0.07306 -0.01519 -0.00930 0.01605 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 56 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13119 -0.19806 0.20640 0.21134 -0.02955 2 1PX -0.15858 -0.21370 -0.04184 0.13357 0.03355 3 1PY -0.08666 -0.07073 0.31043 -0.12604 0.04754 4 1PZ -0.05865 -0.08261 -0.03364 0.06275 0.05928 5 2 C 1S -0.13119 -0.19806 0.20640 -0.21134 -0.02955 6 1PX 0.15858 -0.21370 -0.04184 -0.13357 0.03355 7 1PY -0.08666 0.07073 -0.31043 -0.12604 -0.04754 8 1PZ 0.05865 -0.08261 -0.03364 -0.06275 0.05928 9 3 C 1S 0.28201 -0.18681 -0.29078 -0.12658 0.03963 10 1PX 0.16703 0.14968 -0.01807 0.26165 0.01087 11 1PY -0.01299 0.01754 -0.19786 -0.01173 -0.01227 12 1PZ 0.07694 0.07986 -0.01354 0.13105 0.01556 13 4 C 1S 0.28037 0.29489 0.10219 0.24444 -0.03384 14 1PX -0.06408 0.15314 0.10913 0.06757 -0.05676 15 1PY 0.18573 -0.11616 -0.20262 0.15085 0.03125 16 1PZ -0.03184 0.07639 0.05055 0.03386 -0.02281 17 5 C 1S -0.28037 0.29489 0.10219 -0.24444 -0.03384 18 1PX 0.06408 0.15314 0.10913 -0.06757 -0.05676 19 1PY 0.18573 0.11616 0.20262 0.15085 -0.03125 20 1PZ 0.03184 0.07639 0.05055 -0.03386 -0.02281 21 6 C 1S -0.28201 -0.18681 -0.29078 0.12658 0.03963 22 1PX -0.16703 0.14968 -0.01807 -0.26165 0.01087 23 1PY -0.01299 -0.01754 0.19786 -0.01173 0.01227 24 1PZ -0.07694 0.07986 -0.01354 -0.13105 0.01556 25 7 C 1S 0.35979 0.28078 -0.16838 -0.24340 -0.08833 26 1PX 0.03077 -0.10641 0.06144 0.20056 -0.06995 27 1PY -0.00315 -0.01004 0.17413 0.06881 0.05499 28 1PZ 0.00223 -0.04934 0.01182 0.08762 0.04782 29 8 C 1S -0.35979 0.28078 -0.16838 0.24340 -0.08833 30 1PX -0.03077 -0.10641 0.06144 -0.20056 -0.06995 31 1PY -0.00315 0.01004 -0.17413 0.06882 -0.05499 32 1PZ -0.00223 -0.04934 0.01182 -0.08762 0.04782 33 9 H 1S 0.11676 -0.07304 -0.24978 -0.06685 0.00924 34 10 H 1S 0.13797 0.18816 0.05355 0.19401 -0.03998 35 11 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03998 36 12 H 1S -0.11676 -0.07304 -0.24978 0.06685 0.00924 37 13 H 1S 0.14828 0.19272 -0.08304 -0.20663 -0.02088 38 14 H 1S -0.14828 0.19272 -0.08304 0.20663 -0.02088 39 15 H 1S -0.16442 0.13489 -0.18089 0.15850 -0.06270 40 16 H 1S 0.16442 0.13489 -0.18089 -0.15850 -0.06270 41 17 O 1S 0.00000 -0.06139 -0.00523 0.00000 -0.49784 42 1PX 0.00000 0.01718 0.00462 0.00000 -0.05775 43 1PY -0.01826 0.00000 0.00000 0.03524 0.00000 44 1PZ 0.00000 -0.02297 -0.00206 0.00000 -0.28197 45 18 O 1S 0.00000 -0.12086 0.02814 0.00000 -0.49636 46 1PX 0.00000 0.02792 -0.00614 0.00000 0.26852 47 1PY -0.02048 0.00000 0.00000 0.04506 0.00000 48 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09321 49 19 S 1S 0.00000 0.09479 -0.00699 0.00000 0.50448 50 1PX 0.00000 0.08008 0.00409 0.00000 0.06770 51 1PY -0.06998 0.00000 0.00000 0.09162 0.00000 52 1PZ 0.00000 -0.07204 0.00409 0.00000 -0.05752 53 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 54 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 55 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 56 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 57 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.09118 -0.03619 0.20624 -0.06032 -0.03527 2 1PX -0.15951 -0.11665 -0.15308 -0.21486 -0.01681 3 1PY -0.08588 0.24197 -0.08107 -0.06329 -0.00552 4 1PZ -0.04433 -0.09973 -0.06034 0.19807 -0.06002 5 2 C 1S 0.09118 -0.03619 -0.20624 -0.06032 0.03527 6 1PX -0.15951 -0.11665 0.15308 -0.21486 0.01681 7 1PY 0.08588 -0.24197 -0.08107 0.06329 -0.00552 8 1PZ -0.04433 -0.09973 0.06034 0.19807 0.06002 9 3 C 1S 0.01672 0.07897 0.18145 -0.00933 0.01524 10 1PX -0.04764 0.24749 -0.02733 0.03372 -0.01265 11 1PY 0.28503 0.10195 0.21384 -0.04461 -0.11433 12 1PZ -0.00994 0.10540 -0.01297 0.17775 0.01113 13 4 C 1S 0.03379 -0.02859 -0.19132 0.01652 0.00965 14 1PX 0.29621 -0.09767 -0.13513 -0.17975 -0.05606 15 1PY 0.14650 0.28809 -0.08707 -0.01955 -0.00556 16 1PZ 0.15055 -0.05452 -0.06542 0.03371 -0.02084 17 5 C 1S 0.03379 -0.02859 0.19132 0.01652 -0.00965 18 1PX 0.29621 -0.09767 0.13513 -0.17975 0.05606 19 1PY -0.14650 -0.28809 -0.08707 0.01955 -0.00556 20 1PZ 0.15055 -0.05452 0.06542 0.03371 0.02084 21 6 C 1S 0.01672 0.07897 -0.18145 -0.00933 -0.01524 22 1PX -0.04764 0.24749 0.02733 0.03372 0.01265 23 1PY -0.28503 -0.10195 0.21384 0.04461 -0.11433 24 1PZ -0.00994 0.10540 0.01297 0.17775 -0.01113 25 7 C 1S -0.08111 -0.04421 -0.01270 0.00106 0.04275 26 1PX 0.23815 -0.12634 0.26930 0.04889 0.05442 27 1PY 0.09847 0.28292 0.21979 0.03980 -0.10454 28 1PZ 0.12292 -0.14872 0.07482 0.26598 -0.07981 29 8 C 1S -0.08111 -0.04421 0.01270 0.00106 -0.04275 30 1PX 0.23815 -0.12634 -0.26930 0.04889 -0.05442 31 1PY -0.09847 -0.28292 0.21979 -0.03980 -0.10454 32 1PZ 0.12292 -0.14872 -0.07482 0.26598 0.07981 33 9 H 1S 0.19060 0.09615 0.24197 -0.03785 -0.07542 34 10 H 1S 0.25358 0.00763 -0.21498 -0.09179 -0.03388 35 11 H 1S 0.25358 0.00763 0.21498 -0.09179 0.03388 36 12 H 1S 0.19060 0.09615 -0.24197 -0.03785 0.07542 37 13 H 1S -0.18430 0.16304 -0.11140 -0.14588 0.00835 38 14 H 1S -0.18430 0.16304 0.11140 -0.14588 -0.00835 39 15 H 1S -0.09784 -0.20746 0.16452 0.00656 -0.07719 40 16 H 1S -0.09784 -0.20746 -0.16452 0.00656 0.07719 41 17 O 1S -0.07528 0.11330 0.00000 -0.08088 0.00000 42 1PX -0.02534 0.09337 0.00000 0.27962 0.00000 43 1PY 0.00000 0.00000 0.05237 0.00000 0.52313 44 1PZ -0.05542 0.07523 0.00000 -0.23666 0.00000 45 18 O 1S 0.00107 0.04713 0.00000 0.25080 0.00000 46 1PX -0.01098 -0.00069 0.00000 -0.22712 0.00000 47 1PY 0.00000 0.00000 0.06700 0.00000 0.52592 48 1PZ 0.05000 -0.11841 0.00000 -0.28907 0.00000 49 19 S 1S 0.02244 -0.01769 0.00000 0.06094 0.00000 50 1PX -0.01030 0.08504 0.00000 0.34071 0.00000 51 1PY 0.00000 0.00000 0.07810 0.00000 0.57672 52 1PZ 0.05238 -0.11607 0.00000 -0.06293 0.00000 53 1D 0 -0.00614 0.00691 0.00000 0.01577 0.00000 54 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00000 55 1D-1 0.00000 0.00000 -0.00011 0.00000 0.03166 56 1D+2 0.00764 -0.00208 0.00000 -0.01323 0.00000 57 1D-2 0.00000 0.00000 -0.00735 0.00000 -0.03646 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 0.04517 -0.03334 0.02225 0.05426 2 1PX -0.14102 0.18395 -0.21308 -0.08032 -0.03422 3 1PY -0.03844 0.01180 -0.16582 0.02755 0.26638 4 1PZ -0.19179 0.05708 -0.03131 -0.10887 0.14943 5 2 C 1S -0.00993 -0.04517 -0.03334 -0.02225 0.05426 6 1PX -0.14102 -0.18395 -0.21308 0.08032 -0.03422 7 1PY 0.03844 0.01180 0.16582 0.02755 -0.26638 8 1PZ -0.19179 -0.05708 -0.03131 0.10887 0.14943 9 3 C 1S -0.02032 -0.05666 -0.01017 -0.06309 -0.04856 10 1PX 0.20071 -0.02372 0.08504 -0.07425 0.08906 11 1PY -0.04799 0.44861 -0.03085 -0.09145 -0.09202 12 1PZ 0.03043 0.00964 0.08722 0.00093 0.17902 13 4 C 1S 0.02480 -0.03354 0.03442 0.05288 -0.02399 14 1PX -0.15373 0.24585 -0.18165 0.08164 -0.02156 15 1PY 0.04245 0.02369 -0.07912 0.01504 0.33748 16 1PZ -0.12618 0.12672 -0.04859 0.05501 0.11568 17 5 C 1S 0.02480 0.03354 0.03442 -0.05288 -0.02399 18 1PX -0.15373 -0.24585 -0.18165 -0.08164 -0.02156 19 1PY -0.04245 0.02369 0.07912 0.01505 -0.33748 20 1PZ -0.12618 -0.12672 -0.04859 -0.05501 0.11568 21 6 C 1S -0.02032 0.05666 -0.01017 0.06309 -0.04856 22 1PX 0.20071 0.02372 0.08504 0.07425 0.08906 23 1PY 0.04799 0.44861 0.03085 -0.09145 0.09202 24 1PZ 0.03043 -0.00964 0.08722 -0.00093 0.17902 25 7 C 1S 0.05296 0.02351 0.01195 0.03742 0.03082 26 1PX 0.18511 -0.12698 0.20308 -0.07022 -0.06654 27 1PY 0.01372 -0.05514 0.09448 0.42036 -0.23918 28 1PZ -0.05416 -0.10500 0.11683 -0.28126 0.17067 29 8 C 1S 0.05296 -0.02351 0.01195 -0.03742 0.03082 30 1PX 0.18511 0.12698 0.20308 0.07022 -0.06654 31 1PY -0.01372 -0.05514 -0.09448 0.42035 0.23918 32 1PZ -0.05416 0.10500 0.11683 0.28126 0.17067 33 9 H 1S -0.04901 0.29413 -0.03142 -0.09093 -0.09255 34 10 H 1S -0.09845 0.16703 -0.12990 0.09926 0.12598 35 11 H 1S -0.09845 -0.16703 -0.12990 -0.09926 0.12598 36 12 H 1S -0.04901 -0.29413 -0.03142 0.09093 -0.09255 37 13 H 1S -0.04726 0.10692 -0.12571 0.26478 -0.10455 38 14 H 1S -0.04726 -0.10692 -0.12571 -0.26478 -0.10455 39 15 H 1S -0.00564 -0.03560 -0.06106 0.31147 0.21915 40 16 H 1S -0.00564 0.03560 -0.06106 -0.31147 0.21915 41 17 O 1S -0.23883 0.00000 0.22795 0.00000 0.03849 42 1PX -0.35536 0.00000 0.00626 0.00000 -0.10507 43 1PY 0.00000 0.12181 0.00000 0.05750 0.00000 44 1PZ -0.23633 0.00000 0.42049 0.00000 0.15289 45 18 O 1S 0.08203 0.00000 -0.23871 0.00000 -0.06655 46 1PX -0.32915 0.00000 0.39116 0.00000 0.04165 47 1PY 0.00000 0.10449 0.00000 0.01940 0.00000 48 1PZ 0.29998 0.00000 0.13824 0.00000 0.18710 49 19 S 1S -0.07985 0.00000 -0.00592 0.00000 -0.03610 50 1PX -0.13671 0.00000 -0.19352 0.00000 -0.12168 51 1PY 0.00000 0.11494 0.00000 0.03317 0.00000 52 1PZ 0.35750 0.00000 -0.17308 0.00000 0.03174 53 1D 0 0.01782 0.00000 -0.05810 0.00000 -0.03503 54 1D+1 -0.07112 0.00000 -0.00339 0.00000 -0.03544 55 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 56 1D+2 -0.01188 0.00000 0.03434 0.00000 0.00833 57 1D-2 0.00000 -0.00573 0.00000 -0.00166 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 -0.06080 0.00374 -0.00076 -0.00922 2 1PX -0.06100 -0.29147 -0.08223 -0.02091 0.02607 3 1PY 0.00744 0.03718 0.33874 -0.00026 -0.05383 4 1PZ 0.22924 -0.04417 -0.04625 -0.00064 0.01136 5 2 C 1S -0.02590 0.06080 0.00374 0.00076 -0.00922 6 1PX -0.06100 0.29147 -0.08223 0.02091 0.02607 7 1PY -0.00744 0.03718 -0.33874 -0.00026 0.05383 8 1PZ 0.22924 0.04417 -0.04625 0.00064 0.01136 9 3 C 1S 0.03688 -0.00582 -0.01249 0.00290 0.00777 10 1PX -0.22168 -0.27666 0.10203 -0.01602 -0.02181 11 1PY 0.09070 -0.03119 0.30167 -0.00350 -0.04243 12 1PZ 0.23218 -0.20652 -0.03777 -0.01217 -0.01336 13 4 C 1S -0.00306 0.03519 0.01616 0.00065 -0.00416 14 1PX -0.11453 0.30844 0.00338 0.01386 0.01279 15 1PY -0.16576 0.00002 -0.31148 -0.00096 0.03731 16 1PZ 0.31091 0.11395 -0.12532 0.00540 0.00463 17 5 C 1S -0.00306 -0.03519 0.01616 -0.00065 -0.00416 18 1PX -0.11453 -0.30844 0.00338 -0.01386 0.01279 19 1PY 0.16576 0.00002 0.31148 -0.00096 -0.03731 20 1PZ 0.31091 -0.11395 -0.12532 -0.00540 0.00463 21 6 C 1S 0.03688 0.00582 -0.01249 -0.00290 0.00777 22 1PX -0.22168 0.27666 0.10203 0.01602 -0.02181 23 1PY -0.09070 -0.03119 -0.30167 -0.00350 0.04243 24 1PZ 0.23218 0.20652 -0.03777 0.01217 -0.01336 25 7 C 1S 0.00538 0.05499 -0.02254 -0.00110 0.00969 26 1PX -0.14526 0.17784 -0.07006 0.01941 -0.01392 27 1PY 0.15564 0.02477 -0.14072 -0.00680 0.03843 28 1PZ -0.03701 0.21136 0.09789 0.02693 -0.04441 29 8 C 1S 0.00538 -0.05499 -0.02254 0.00110 0.00969 30 1PX -0.14526 -0.17784 -0.07006 -0.01941 -0.01392 31 1PY -0.15564 0.02477 0.14072 -0.00680 -0.03843 32 1PZ -0.03701 -0.21136 0.09789 -0.02693 -0.04441 33 9 H 1S 0.09291 -0.02488 0.25314 -0.00105 -0.03283 34 10 H 1S -0.03901 0.25912 -0.15413 0.01147 0.02335 35 11 H 1S -0.03901 -0.25912 -0.15413 -0.01147 0.02335 36 12 H 1S 0.09291 0.02488 0.25314 0.00105 -0.03283 37 13 H 1S 0.13335 -0.16217 -0.08041 -0.02151 0.03908 38 14 H 1S 0.13335 0.16217 -0.08041 0.02151 0.03908 39 15 H 1S -0.10404 -0.03438 0.13354 -0.00766 -0.03321 40 16 H 1S -0.10404 0.03438 0.13354 0.00766 -0.03321 41 17 O 1S -0.01529 0.00000 0.00788 0.00000 0.00273 42 1PX -0.28566 0.00000 0.09011 0.00000 0.67391 43 1PY 0.00000 -0.01623 0.00000 0.69066 0.00000 44 1PZ 0.10539 0.00000 0.03723 0.00000 -0.03327 45 18 O 1S -0.00369 0.00000 -0.00151 0.00000 0.00019 46 1PX -0.17220 0.00000 -0.02573 0.00000 -0.12476 47 1PY 0.00000 0.07665 0.00000 -0.68968 0.00000 48 1PZ 0.24070 0.00000 0.12170 0.00000 0.67311 49 19 S 1S -0.04488 0.00000 0.00816 0.00000 0.00141 50 1PX -0.10894 0.00000 0.00853 0.00000 0.05769 51 1PY 0.00000 0.00720 0.00000 0.00352 0.00000 52 1PZ 0.10283 0.00000 0.00286 0.00000 0.05929 53 1D 0 -0.01204 0.00000 -0.03738 0.00000 -0.16679 54 1D+1 -0.09911 0.00000 -0.00903 0.00000 0.02132 55 1D-1 0.00000 -0.00735 0.00000 0.15290 0.00000 56 1D+2 -0.01612 0.00000 0.01236 0.00000 0.09581 57 1D-2 0.00000 -0.01769 0.00000 0.13478 0.00000 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 -0.05484 1 1 C 1S 0.03434 -0.00262 0.00006 0.00333 -0.01025 2 1PX 0.05852 0.07370 0.14567 -0.03928 0.09480 3 1PY 0.06603 -0.02963 -0.01691 0.03523 -0.04232 4 1PZ -0.25354 -0.30564 -0.29648 0.14501 -0.21131 5 2 C 1S 0.03434 0.00262 0.00006 -0.00333 -0.01025 6 1PX 0.05852 -0.07370 0.14565 0.03933 0.09480 7 1PY -0.06603 -0.02963 0.01690 0.03523 0.04232 8 1PZ -0.25354 0.30564 -0.29644 -0.14511 -0.21131 9 3 C 1S -0.01971 0.02339 -0.00391 -0.01433 0.01626 10 1PX -0.04171 -0.25354 0.00082 -0.13515 0.09942 11 1PY 0.04527 -0.01556 -0.00494 -0.00065 -0.01062 12 1PZ 0.20293 0.35520 0.00408 0.34334 -0.25820 13 4 C 1S 0.00801 -0.00256 0.00130 0.00411 -0.00079 14 1PX -0.18949 -0.06964 -0.09091 -0.14140 -0.11323 15 1PY -0.03136 -0.00599 0.00361 0.00338 0.00020 16 1PZ 0.33511 0.24890 0.18165 0.25650 0.23667 17 5 C 1S 0.00801 0.00256 0.00130 -0.00411 -0.00079 18 1PX -0.18949 0.06964 -0.09096 0.14137 -0.11323 19 1PY 0.03136 -0.00599 -0.00361 0.00338 -0.00020 20 1PZ 0.33511 -0.24890 0.18173 -0.25644 0.23667 21 6 C 1S -0.01971 -0.02339 -0.00391 0.01433 0.01626 22 1PX -0.04171 0.25354 0.00077 0.13515 0.09942 23 1PY -0.04527 -0.01556 0.00494 -0.00065 0.01062 24 1PZ 0.20293 -0.35520 0.00420 -0.34334 -0.25820 25 7 C 1S -0.02216 -0.02709 -0.03159 0.04656 0.05737 26 1PX 0.15798 0.22104 0.04133 -0.24912 -0.24844 27 1PY -0.14374 -0.15086 -0.05010 0.16562 0.15647 28 1PZ -0.20676 -0.20765 0.01442 0.35943 0.37181 29 8 C 1S -0.02216 0.02709 -0.03158 -0.04657 0.05737 30 1PX 0.15798 -0.22104 0.04124 0.24913 -0.24844 31 1PY 0.14375 -0.15086 0.05005 0.16564 -0.15647 32 1PZ -0.20676 0.20765 0.01454 -0.35942 0.37181 33 9 H 1S 0.03225 0.00233 -0.00580 -0.00668 -0.00801 34 10 H 1S -0.02713 0.03479 0.00057 -0.00972 0.00463 35 11 H 1S -0.02713 -0.03479 0.00057 0.00972 0.00463 36 12 H 1S 0.03225 -0.00233 -0.00581 0.00667 -0.00801 37 13 H 1S -0.01923 -0.05167 -0.07485 -0.00889 -0.02814 38 14 H 1S -0.01923 0.05167 -0.07485 0.00887 -0.02814 39 15 H 1S 0.05552 -0.05127 0.02937 0.02391 -0.00625 40 16 H 1S 0.05552 0.05127 0.02937 -0.02390 -0.00625 41 17 O 1S -0.02698 0.00000 0.01060 0.00000 0.03773 42 1PX 0.22253 0.00000 -0.02854 0.00000 -0.09736 43 1PY 0.00000 -0.13890 -0.00003 0.15896 0.00000 44 1PZ -0.26970 0.00000 0.38904 0.00007 -0.16572 45 18 O 1S -0.02187 0.00000 0.00920 0.00000 0.03315 46 1PX 0.27469 0.00000 -0.40249 -0.00007 0.12612 47 1PY 0.00000 -0.13779 -0.00003 0.16352 0.00000 48 1PZ -0.14443 0.00000 -0.01089 0.00000 0.12536 49 19 S 1S -0.12993 0.00000 0.45054 0.00008 -0.23692 50 1PX -0.05603 0.00000 0.21463 0.00004 0.02710 51 1PY 0.00000 0.01001 0.00002 -0.09386 0.00000 52 1PZ 0.06022 0.00000 -0.19499 -0.00003 -0.03546 53 1D 0 0.04754 0.00000 -0.09508 -0.00002 0.05447 54 1D+1 0.16539 0.00000 -0.22271 -0.00004 0.06240 55 1D-1 0.00000 -0.03086 -0.00001 0.04146 0.00000 56 1D+2 0.05543 0.00000 -0.12035 -0.00002 0.06335 57 1D-2 0.00000 0.03307 0.00001 -0.04701 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01625 0.02778 0.04674 0.08205 1 1 C 1S -0.01388 -0.00152 0.03692 -0.02088 -0.04603 2 1PX -0.13835 0.11343 0.12093 -0.01081 -0.14607 3 1PY 0.00983 -0.02561 0.01105 0.01835 -0.00899 4 1PZ 0.29242 -0.27439 -0.29233 0.09766 0.36836 5 2 C 1S 0.01388 -0.00152 -0.03692 -0.02088 0.04603 6 1PX 0.13835 0.11343 -0.12093 -0.01081 0.14607 7 1PY 0.00983 0.02561 0.01105 -0.01835 -0.00899 8 1PZ -0.29242 -0.27439 0.29233 0.09766 -0.36836 9 3 C 1S -0.00579 0.01215 -0.00131 -0.00655 -0.00217 10 1PX 0.01776 -0.23080 -0.07663 0.04282 -0.16713 11 1PY 0.00426 -0.01302 -0.00100 0.00364 -0.00297 12 1PZ -0.01732 0.42827 0.15887 -0.06116 0.33690 13 4 C 1S -0.00046 0.00112 0.00228 -0.00273 0.00481 14 1PX -0.09270 0.12889 0.17134 -0.01232 0.16546 15 1PY 0.00201 0.00379 -0.00091 -0.00228 -0.00070 16 1PZ 0.18839 -0.27245 -0.35484 0.03462 -0.34873 17 5 C 1S 0.00046 0.00112 -0.00228 -0.00273 -0.00481 18 1PX 0.09270 0.12889 -0.17134 -0.01232 -0.16546 19 1PY 0.00201 -0.00379 -0.00091 0.00228 -0.00070 20 1PZ -0.18839 -0.27245 0.35484 0.03462 0.34873 21 6 C 1S 0.00579 0.01215 0.00131 -0.00655 0.00217 22 1PX -0.01776 -0.23080 0.07663 0.04282 0.16713 23 1PY 0.00426 0.01302 -0.00100 -0.00364 -0.00296 24 1PZ 0.01732 0.42827 -0.15887 -0.06116 -0.33690 25 7 C 1S 0.01962 0.01421 0.04163 -0.03927 -0.01330 26 1PX 0.01020 -0.11347 -0.17559 0.13016 0.12941 27 1PY 0.00005 0.06185 0.09801 -0.07667 -0.06372 28 1PZ -0.02709 0.15828 0.23379 -0.16130 -0.14320 29 8 C 1S -0.01962 0.01421 -0.04163 -0.03927 0.01330 30 1PX -0.01020 -0.11347 0.17559 0.13016 -0.12941 31 1PY 0.00005 -0.06185 0.09801 0.07667 -0.06372 32 1PZ 0.02709 0.15828 -0.23379 -0.16130 0.14320 33 9 H 1S 0.00001 -0.00500 -0.00344 0.00286 0.00644 34 10 H 1S -0.00128 0.00439 -0.00142 -0.00207 -0.00115 35 11 H 1S 0.00128 0.00439 0.00142 -0.00207 0.00115 36 12 H 1S -0.00001 -0.00500 0.00344 0.00286 -0.00644 37 13 H 1S 0.05318 -0.03365 -0.02458 -0.01908 0.04234 38 14 H 1S -0.05318 -0.03365 0.02458 -0.01908 -0.04234 39 15 H 1S 0.00104 0.00794 -0.02050 0.01285 0.02487 40 16 H 1S -0.00104 0.00794 0.02050 0.01285 -0.02487 41 17 O 1S 0.00000 0.04128 0.00000 0.09874 0.00000 42 1PX 0.00000 -0.09637 0.00000 -0.34137 0.00000 43 1PY -0.34598 0.00000 -0.18340 0.00000 0.03900 44 1PZ 0.00000 -0.09847 0.00000 -0.13597 0.00000 45 18 O 1S 0.00000 0.02733 0.00000 0.10844 0.00000 46 1PX 0.00000 0.05012 0.00000 0.11587 0.00000 47 1PY -0.34263 0.00000 -0.18033 0.00000 0.03692 48 1PZ 0.00000 0.11558 0.00000 0.34714 0.00000 49 19 S 1S 0.00000 -0.10420 0.00000 -0.11252 0.00000 50 1PX 0.00000 0.10449 0.00000 0.55368 0.00000 51 1PY 0.66981 0.00000 0.40234 0.00000 -0.09886 52 1PZ 0.00000 -0.12911 0.00000 -0.46796 0.00000 53 1D 0 0.00000 0.04580 0.00000 0.08760 0.00000 54 1D+1 0.00000 0.02791 0.00000 0.06160 0.00000 55 1D-1 -0.05782 0.00000 -0.01026 0.00000 -0.00809 56 1D+2 0.00000 0.04056 0.00000 0.15223 0.00000 57 1D-2 0.05856 0.00000 0.01472 0.00000 0.00334 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13407 0.14856 0.15966 1 1 C 1S -0.01911 0.08186 0.11452 0.39543 0.19894 2 1PX 0.00503 -0.07296 0.38784 0.14484 0.19353 3 1PY 0.00450 0.52267 -0.09132 0.25575 -0.12894 4 1PZ -0.02936 -0.03272 0.15503 0.09893 0.09966 5 2 C 1S -0.01911 -0.08186 0.11452 -0.39543 -0.19894 6 1PX 0.00503 0.07296 0.38784 -0.14484 -0.19353 7 1PY -0.00450 0.52267 0.09132 0.25575 -0.12894 8 1PZ -0.02937 0.03272 0.15503 -0.09893 -0.09966 9 3 C 1S 0.01176 -0.08326 -0.15395 0.12642 0.13912 10 1PX -0.02288 0.08227 0.34111 -0.16256 -0.31655 11 1PY -0.00962 0.18503 0.13220 -0.12819 -0.00488 12 1PZ 0.00395 0.05073 0.18532 -0.07700 -0.15716 13 4 C 1S -0.00198 -0.05728 -0.01029 0.17811 -0.15407 14 1PX 0.00161 -0.02048 0.12741 -0.03421 -0.11132 15 1PY 0.00008 0.25591 -0.02785 -0.35110 0.41069 16 1PZ -0.00724 -0.01746 0.05441 -0.01791 -0.05242 17 5 C 1S -0.00198 0.05728 -0.01029 -0.17811 0.15407 18 1PX 0.00161 0.02048 0.12741 0.03421 0.11132 19 1PY -0.00008 0.25591 0.02785 -0.35110 0.41069 20 1PZ -0.00724 0.01746 0.05441 0.01791 0.05242 21 6 C 1S 0.01176 0.08326 -0.15395 -0.12642 -0.13912 22 1PX -0.02288 -0.08227 0.34111 0.16256 0.31655 23 1PY 0.00962 0.18503 -0.13220 -0.12819 -0.00488 24 1PZ 0.00395 -0.05073 0.18532 0.07700 0.15716 25 7 C 1S 0.01706 0.03399 0.08902 -0.07887 -0.04559 26 1PX -0.03082 0.09039 0.15595 -0.01994 -0.00837 27 1PY 0.01361 0.10452 0.05629 0.00237 -0.05251 28 1PZ -0.00661 -0.05422 0.11306 -0.03091 0.04321 29 8 C 1S 0.01706 -0.03399 0.08902 0.07887 0.04559 30 1PX -0.03082 -0.09039 0.15595 0.01994 0.00837 31 1PY -0.01361 0.10452 -0.05629 0.00237 -0.05251 32 1PZ -0.00661 0.05422 0.11306 0.03091 -0.04321 33 9 H 1S 0.00009 -0.18489 0.00208 0.03178 -0.14754 34 10 H 1S 0.00613 -0.07826 -0.15393 0.07874 0.05767 35 11 H 1S 0.00613 0.07826 -0.15393 -0.07874 -0.05767 36 12 H 1S 0.00009 0.18489 0.00208 -0.03178 0.14754 37 13 H 1S -0.00241 -0.07998 0.13069 0.03385 0.10496 38 14 H 1S -0.00241 0.07998 0.13069 -0.03385 -0.10496 39 15 H 1S -0.00492 -0.15414 -0.04797 -0.10117 0.04121 40 16 H 1S -0.00492 0.15414 -0.04797 0.10117 -0.04121 41 17 O 1S -0.18065 0.00000 -0.00799 0.00000 0.00000 42 1PX -0.07628 0.00000 0.00047 0.00000 0.00000 43 1PY 0.00000 0.00356 0.00000 0.00154 -0.00078 44 1PZ 0.33920 0.00000 0.01153 0.00000 0.00000 45 18 O 1S 0.17990 0.00000 0.00640 0.00000 0.00000 46 1PX 0.34481 0.00000 0.01373 0.00000 0.00000 47 1PY 0.00000 0.00150 0.00000 0.00288 0.00097 48 1PZ -0.03854 0.00000 -0.00096 0.00000 0.00000 49 19 S 1S -0.00216 0.00000 -0.00288 0.00000 0.00000 50 1PX 0.49658 0.00000 0.01439 0.00000 0.00000 51 1PY 0.00000 -0.01027 0.00000 -0.00649 0.00182 52 1PZ 0.57200 0.00000 0.03018 0.00000 0.00000 53 1D 0 -0.29058 0.00000 -0.01227 0.00000 0.00000 54 1D+1 0.03673 0.00000 0.00267 0.00000 0.00000 55 1D-1 0.00000 -0.00270 0.00000 -0.00308 -0.00046 56 1D+2 0.16402 0.00000 0.00192 0.00000 0.00000 57 1D-2 0.00000 -0.00135 0.00000 0.00240 0.00191 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S 0.31562 -0.27494 0.10416 -0.07054 -0.08014 2 1PX -0.11654 0.34565 -0.15937 -0.10601 0.15529 3 1PY -0.21901 0.05402 -0.08095 0.06838 0.08400 4 1PZ -0.02567 0.09475 -0.05139 -0.07890 0.04220 5 2 C 1S 0.31562 0.27494 0.10416 -0.07054 0.08014 6 1PX -0.11654 -0.34565 -0.15937 -0.10601 -0.15529 7 1PY 0.21901 0.05402 0.08095 -0.06838 0.08401 8 1PZ -0.02567 -0.09475 -0.05139 -0.07890 -0.04220 9 3 C 1S -0.17031 -0.11259 0.26930 0.11833 0.24107 10 1PX -0.00627 -0.12148 0.17260 0.02276 0.22647 11 1PY 0.22450 0.02973 -0.12060 -0.19758 -0.13351 12 1PZ -0.00433 -0.07736 0.07873 0.01265 0.10432 13 4 C 1S 0.15740 0.20297 -0.04219 -0.11977 -0.39771 14 1PX -0.12779 -0.11919 0.35364 0.08602 0.09498 15 1PY 0.09345 -0.02634 -0.03835 -0.07290 -0.09683 16 1PZ -0.06101 -0.04756 0.17200 0.04032 0.04422 17 5 C 1S 0.15740 -0.20297 -0.04219 -0.11977 0.39771 18 1PX -0.12779 0.11919 0.35364 0.08602 -0.09498 19 1PY -0.09345 -0.02634 0.03835 0.07290 -0.09683 20 1PZ -0.06101 0.04756 0.17200 0.04031 -0.04422 21 6 C 1S -0.17031 0.11259 0.26930 0.11833 -0.24107 22 1PX -0.00627 0.12148 0.17260 0.02276 -0.22647 23 1PY -0.22450 0.02973 0.12060 0.19758 -0.13351 24 1PZ -0.00433 0.07736 0.07874 0.01265 -0.10432 25 7 C 1S -0.20008 0.20488 -0.04019 -0.06920 0.00443 26 1PX -0.22149 0.31286 -0.19131 0.15856 0.17223 27 1PY -0.26117 0.18529 -0.05492 -0.28348 0.06640 28 1PZ 0.00733 0.11722 -0.11058 0.24039 0.09934 29 8 C 1S -0.20008 -0.20488 -0.04019 -0.06920 -0.00443 30 1PX -0.22149 -0.31286 -0.19131 0.15855 -0.17223 31 1PY 0.26117 0.18529 0.05492 0.28348 0.06639 32 1PZ 0.00733 -0.11721 -0.11058 0.24039 -0.09934 33 9 H 1S -0.09701 0.06955 -0.09159 0.09925 -0.05845 34 10 H 1S -0.04698 -0.04617 -0.30181 0.04193 0.26640 35 11 H 1S -0.04698 0.04617 -0.30181 0.04193 -0.26640 36 12 H 1S -0.09701 -0.06955 -0.09159 0.09925 0.05845 37 13 H 1S 0.12316 0.06950 -0.14353 0.37750 0.15512 38 14 H 1S 0.12316 -0.06950 -0.14353 0.37749 -0.15513 39 15 H 1S -0.14049 -0.02179 -0.00206 -0.26063 -0.03968 40 16 H 1S -0.14049 0.02179 -0.00206 -0.26063 0.03969 41 17 O 1S -0.00148 0.00000 0.00145 -0.00100 0.00000 42 1PX -0.01284 0.00000 -0.00125 -0.00737 0.00000 43 1PY 0.00000 -0.00443 0.00000 0.00000 0.00034 44 1PZ 0.00985 0.00000 -0.00031 0.00511 0.00000 45 18 O 1S 0.00597 0.00000 0.00008 0.00071 0.00000 46 1PX 0.00075 0.00000 -0.00131 -0.00510 0.00000 47 1PY 0.00000 -0.00694 0.00000 0.00000 0.00007 48 1PZ 0.01418 0.00000 -0.00003 0.01051 0.00000 49 19 S 1S 0.00783 0.00000 0.00387 0.00289 0.00000 50 1PX 0.04014 0.00000 0.00359 0.01737 0.00000 51 1PY 0.00000 0.01345 0.00000 0.00000 0.00171 52 1PZ -0.01009 0.00000 -0.00861 -0.00378 0.00000 53 1D 0 -0.00641 0.00000 0.00068 -0.00455 0.00000 54 1D+1 0.01542 0.00000 0.00240 0.01282 0.00000 55 1D-1 0.00000 0.00384 0.00000 0.00000 0.00022 56 1D+2 0.00087 0.00000 -0.00185 0.00237 0.00000 57 1D-2 0.00000 -0.00899 0.00000 0.00000 -0.00265 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03502 0.12519 0.04653 -0.01196 0.10077 2 1PX 0.05239 -0.00721 -0.06682 -0.03420 -0.02885 3 1PY -0.14210 -0.12583 -0.08063 0.08562 -0.08346 4 1PZ 0.07372 0.01476 -0.02617 -0.01999 -0.00266 5 2 C 1S 0.03502 0.12519 0.04653 0.01196 0.10077 6 1PX -0.05239 -0.00721 -0.06682 0.03420 -0.02885 7 1PY -0.14210 0.12583 0.08062 0.08562 0.08347 8 1PZ -0.07372 0.01476 -0.02617 0.01999 -0.00265 9 3 C 1S -0.01538 -0.21954 -0.09684 -0.10856 0.17357 10 1PX -0.03864 0.13506 0.00463 -0.01384 0.20308 11 1PY -0.09056 -0.28296 -0.14857 0.11804 0.10008 12 1PZ -0.01049 0.06280 -0.00162 -0.00688 0.09848 13 4 C 1S -0.10935 -0.13541 0.04496 -0.07841 -0.30769 14 1PX -0.08391 -0.04258 0.04696 -0.32618 -0.08463 15 1PY 0.03305 -0.06836 0.04906 -0.10392 -0.24737 16 1PZ -0.04404 -0.02114 0.02393 -0.15800 -0.04253 17 5 C 1S 0.10935 -0.13541 0.04496 0.07841 -0.30768 18 1PX 0.08391 -0.04258 0.04696 0.32618 -0.08463 19 1PY 0.03305 0.06836 -0.04906 -0.10392 0.24738 20 1PZ 0.04404 -0.02114 0.02393 0.15800 -0.04253 21 6 C 1S 0.01538 -0.21954 -0.09684 0.10856 0.17360 22 1PX 0.03864 0.13506 0.00463 0.01384 0.20308 23 1PY -0.09056 0.28296 0.14857 0.11804 -0.10011 24 1PZ 0.01049 0.06280 -0.00162 0.00688 0.09848 25 7 C 1S 0.01091 0.07102 -0.37420 0.21590 -0.13656 26 1PX -0.12410 -0.16915 0.05378 -0.06349 -0.04482 27 1PY 0.32354 -0.05431 0.18502 -0.15571 0.04468 28 1PZ -0.23207 -0.10050 0.03628 -0.03105 -0.02187 29 8 C 1S -0.01091 0.07102 -0.37420 -0.21591 -0.13655 30 1PX 0.12410 -0.16915 0.05378 0.06349 -0.04482 31 1PY 0.32354 0.05431 -0.18502 -0.15571 -0.04468 32 1PZ 0.23207 -0.10050 0.03628 0.03105 -0.02188 33 9 H 1S 0.09848 0.42362 0.18725 -0.03849 -0.20927 34 10 H 1S 0.14491 0.15612 -0.09308 0.36947 0.37212 35 11 H 1S -0.14491 0.15612 -0.09308 -0.36947 0.37212 36 12 H 1S -0.09848 0.42362 0.18725 0.03849 -0.20931 37 13 H 1S -0.34957 -0.17792 0.23276 -0.16709 0.03686 38 14 H 1S 0.34957 -0.17792 0.23276 0.16710 0.03685 39 15 H 1S -0.33361 -0.10119 0.41324 0.27366 0.13897 40 16 H 1S 0.33361 -0.10119 0.41324 -0.27366 0.13897 41 17 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 42 1PX 0.00000 -0.00106 -0.00113 0.00000 -0.00074 43 1PY -0.00247 0.00000 0.00000 -0.00335 0.00000 44 1PZ 0.00000 -0.00203 0.00944 0.00000 0.00413 45 18 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 46 1PX 0.00000 0.00111 -0.00051 0.00000 -0.00059 47 1PY -0.00392 0.00000 0.00000 -0.00520 0.00000 48 1PZ 0.00000 -0.00054 0.00395 0.00000 0.00161 49 19 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 50 1PX 0.00000 0.00197 0.00992 0.00000 0.00625 51 1PY 0.00315 0.00000 0.00000 0.00606 0.00000 52 1PZ 0.00000 -0.00790 0.01472 0.00000 0.00280 53 1D 0 0.00000 -0.00013 0.00086 0.00000 -0.00030 54 1D+1 0.00000 0.00437 -0.00581 0.00000 0.00056 55 1D-1 0.00974 0.00000 0.00000 -0.00027 0.00000 56 1D+2 0.00000 -0.00746 0.01509 0.00000 0.00345 57 1D-2 -0.00667 0.00000 0.00000 -0.00180 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28953 0.29294 0.30123 1 1 C 1S 0.06944 -0.05590 -0.00445 -0.00259 0.00107 2 1PX -0.06082 -0.17479 0.00185 0.00492 0.00484 3 1PY 0.14489 -0.09906 0.00303 -0.00070 -0.00201 4 1PZ -0.03930 -0.08894 -0.00173 -0.00151 -0.00397 5 2 C 1S -0.06945 0.05590 -0.00445 0.00259 0.00107 6 1PX 0.06082 0.17479 0.00185 -0.00492 0.00484 7 1PY 0.14489 -0.09906 -0.00303 -0.00070 0.00201 8 1PZ 0.03930 0.08894 -0.00173 0.00151 -0.00397 9 3 C 1S -0.27978 -0.11717 0.00123 0.00084 -0.00123 10 1PX 0.00172 -0.02591 -0.00206 0.00037 0.00068 11 1PY -0.31621 0.19619 -0.00045 -0.00023 0.00060 12 1PZ -0.00224 -0.00946 -0.00120 0.00020 0.00130 13 4 C 1S -0.10770 0.04533 0.00048 -0.00030 -0.00005 14 1PX -0.06779 -0.23719 -0.00003 0.00046 -0.00021 15 1PY 0.18524 -0.07882 0.00046 -0.00025 -0.00007 16 1PZ -0.03290 -0.11559 0.00047 0.00012 -0.00015 17 5 C 1S 0.10773 -0.04533 0.00048 0.00030 -0.00005 18 1PX 0.06779 0.23719 -0.00003 -0.00046 -0.00021 19 1PY 0.18522 -0.07882 -0.00046 -0.00025 0.00007 20 1PZ 0.03291 0.11559 0.00047 -0.00012 -0.00015 21 6 C 1S 0.27976 0.11717 0.00123 -0.00084 -0.00123 22 1PX -0.00173 0.02591 -0.00206 -0.00037 0.00068 23 1PY -0.31620 0.19618 0.00045 -0.00023 -0.00060 24 1PZ 0.00223 0.00946 -0.00120 -0.00020 0.00130 25 7 C 1S -0.06184 -0.32437 0.00653 0.01679 0.00766 26 1PX 0.03673 0.06571 -0.00592 -0.02064 -0.00854 27 1PY -0.06334 0.07715 0.01966 0.02105 -0.00396 28 1PZ 0.05570 0.08737 0.00883 0.02268 0.00773 29 8 C 1S 0.06185 0.32438 0.00653 -0.01679 0.00766 30 1PX -0.03672 -0.06571 -0.00592 0.02064 -0.00854 31 1PY -0.06333 0.07716 -0.01966 0.02105 0.00396 32 1PZ -0.05570 -0.08737 0.00883 -0.02268 0.00773 33 9 H 1S 0.45846 -0.07104 -0.00022 -0.00060 0.00030 34 10 H 1S 0.05244 0.18908 -0.00038 -0.00002 0.00013 35 11 H 1S -0.05247 -0.18908 -0.00038 0.00002 0.00013 36 12 H 1S -0.45844 0.07104 -0.00022 0.00060 0.00030 37 13 H 1S 0.11747 0.29388 -0.00333 -0.00365 -0.00461 38 14 H 1S -0.11748 -0.29388 -0.00333 0.00365 -0.00461 39 15 H 1S 0.00542 -0.25939 0.00702 -0.00065 -0.00536 40 16 H 1S -0.00544 0.25939 0.00702 0.00065 -0.00536 41 17 O 1S 0.00000 0.00000 -0.05375 0.00000 -0.06400 42 1PX 0.00000 0.00000 -0.07969 0.00000 0.04719 43 1PY 0.00206 0.00641 0.00000 0.08158 0.00000 44 1PZ 0.00000 0.00000 0.18697 0.00000 0.16237 45 18 O 1S 0.00000 0.00000 -0.05796 0.00000 -0.06533 46 1PX 0.00000 0.00000 -0.20236 0.00000 -0.15792 47 1PY 0.00286 0.00923 0.00000 0.06881 0.00000 48 1PZ 0.00000 0.00000 0.04775 0.00000 -0.06919 49 19 S 1S 0.00000 0.00000 0.09609 0.00000 0.10052 50 1PX 0.00000 0.00000 -0.00785 0.00000 -0.06093 51 1PY -0.00442 -0.01174 0.00000 -0.03911 0.00000 52 1PZ 0.00000 0.00000 0.00186 0.00000 0.05301 53 1D 0 0.00000 0.00000 0.02918 0.00000 0.47304 54 1D+1 0.00000 0.00000 0.93841 0.00000 0.02378 55 1D-1 -0.00487 -0.00438 0.00000 -0.68767 0.00000 56 1D+2 0.00000 0.00000 -0.13102 0.00000 0.83172 57 1D-2 0.00383 0.00709 0.00000 0.71467 0.00000 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S -0.00028 -0.00060 2 1PX -0.00108 -0.00254 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00101 5 2 C 1S 0.00028 -0.00060 6 1PX 0.00108 -0.00254 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00024 0.00073 10 1PX -0.00003 -0.00015 11 1PY 0.00005 -0.00025 12 1PZ 0.00088 -0.00069 13 4 C 1S 0.00006 -0.00009 14 1PX -0.00013 0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00006 -0.00009 18 1PX 0.00013 0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00024 0.00073 22 1PX 0.00003 -0.00015 23 1PY 0.00005 0.00025 24 1PZ -0.00088 -0.00069 25 7 C 1S 0.00145 0.00004 26 1PX 0.00466 0.00153 27 1PY -0.00064 -0.00145 28 1PZ 0.00250 0.00087 29 8 C 1S -0.00145 0.00004 30 1PX -0.00466 0.00153 31 1PY -0.00064 0.00145 32 1PZ -0.00250 0.00087 33 9 H 1S 0.00006 -0.00026 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S -0.00006 -0.00026 37 13 H 1S -0.00210 -0.00007 38 14 H 1S 0.00210 -0.00007 39 15 H 1S 0.00083 -0.00068 40 16 H 1S -0.00083 -0.00068 41 17 O 1S 0.00000 -0.10004 42 1PX 0.00000 0.12660 43 1PY -0.14246 0.00000 44 1PZ 0.00000 0.18761 45 18 O 1S 0.00000 0.09604 46 1PX 0.00000 0.15993 47 1PY 0.14691 0.00000 48 1PZ 0.00000 0.14825 49 19 S 1S 0.00000 0.00307 50 1PX 0.00000 0.14525 51 1PY -0.00017 0.00000 52 1PZ 0.00000 0.16715 53 1D 0 0.00000 0.79014 54 1D+1 0.00000 -0.08604 55 1D-1 0.70420 0.00000 56 1D+2 0.00000 -0.44853 57 1D-2 0.67979 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08973 2 1PX 0.01976 0.94268 3 1PY 0.00769 -0.00490 0.95305 4 1PZ -0.01253 0.00566 0.00076 0.96333 5 2 C 1S 0.28035 0.01793 0.47536 -0.03281 1.08973 6 1PX 0.01793 0.14524 0.01545 -0.12168 0.01976 7 1PY -0.47536 -0.01545 -0.64836 0.03411 -0.00769 8 1PZ -0.03281 -0.12168 -0.03411 0.37735 -0.01253 9 3 C 1S -0.01022 -0.00392 -0.01297 0.00530 0.27606 10 1PX 0.01528 0.00686 0.02295 -0.00861 -0.37500 11 1PY 0.01951 -0.00840 0.02446 -0.01353 -0.24096 12 1PZ 0.01030 0.00368 0.01376 -0.00096 -0.20263 13 4 C 1S -0.02514 -0.01556 -0.00495 -0.00909 -0.00201 14 1PX 0.00452 -0.02546 0.00577 0.05900 0.01730 15 1PY 0.01514 0.01940 -0.01573 0.01172 -0.00028 16 1PZ 0.01568 0.05269 0.01250 -0.11654 0.00981 17 5 C 1S -0.00201 -0.00047 0.00201 -0.00401 -0.02514 18 1PX 0.01730 0.01559 -0.01982 0.00599 0.00452 19 1PY 0.00028 0.00730 0.00565 0.00396 -0.01514 20 1PZ 0.00981 -0.00241 -0.00879 0.01456 0.01568 21 6 C 1S 0.27606 0.36086 -0.21716 0.20105 -0.01022 22 1PX -0.37500 -0.32140 0.27357 -0.35494 0.01528 23 1PY 0.24096 0.27874 -0.07536 0.15614 -0.01951 24 1PZ -0.20263 -0.32406 0.14075 0.17912 0.01030 25 7 C 1S 0.31226 -0.42880 -0.23839 -0.07965 -0.01354 26 1PX 0.43252 -0.24987 -0.35916 -0.47740 -0.00956 27 1PY 0.24950 -0.38278 -0.03786 0.08140 -0.02612 28 1PZ 0.10426 -0.35222 -0.01686 0.54618 0.00334 29 8 C 1S -0.01354 -0.00171 -0.01525 0.01057 0.31226 30 1PX -0.00956 0.00645 -0.02866 -0.00537 0.43252 31 1PY 0.02612 0.01953 0.02544 -0.01094 -0.24950 32 1PZ 0.00334 -0.00391 0.00789 -0.00249 0.10426 33 9 H 1S 0.04039 0.00109 0.05943 -0.00653 -0.01544 34 10 H 1S 0.00624 0.00530 0.00059 0.00452 0.05083 35 11 H 1S 0.05083 0.05560 -0.03310 0.03254 0.00624 36 12 H 1S -0.01544 -0.02231 0.00120 -0.01322 0.04039 37 13 H 1S -0.00778 0.02189 0.01198 -0.02798 -0.01353 38 14 H 1S -0.01353 -0.01204 -0.01502 0.03083 -0.00778 39 15 H 1S 0.05028 0.00450 0.06753 -0.01674 -0.00524 40 16 H 1S -0.00524 0.01564 -0.00999 -0.00210 0.05028 41 17 O 1S 0.00028 -0.00681 0.00134 0.01031 0.00028 42 1PX -0.01238 0.02866 -0.00492 -0.03412 -0.01238 43 1PY 0.00417 -0.03524 0.00861 0.06997 -0.00417 44 1PZ -0.00415 0.04190 -0.01073 -0.07776 -0.00415 45 18 O 1S 0.00628 -0.01371 0.00272 0.01601 0.00628 46 1PX 0.01531 -0.04522 0.00948 0.07093 0.01531 47 1PY 0.00116 -0.03334 0.00949 0.06989 -0.00116 48 1PZ 0.00890 -0.03396 0.00855 0.04857 0.00890 49 19 S 1S -0.01456 0.07028 -0.01804 -0.13249 -0.01456 50 1PX 0.01360 -0.01577 0.00384 -0.00979 0.01360 51 1PY -0.00699 0.04482 -0.01229 -0.08888 0.00699 52 1PZ 0.00206 -0.00684 0.00324 0.02891 0.00206 53 1D 0 0.00010 -0.00921 0.00176 0.01912 0.00010 54 1D+1 0.00383 -0.01701 0.00489 0.03722 0.00383 55 1D-1 0.00132 -0.01279 0.00404 0.02435 -0.00132 56 1D+2 0.01007 -0.02868 0.00692 0.03666 0.01007 57 1D-2 -0.00312 0.01698 -0.00287 -0.02685 0.00312 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00490 0.95305 8 1PZ 0.00566 -0.00076 0.96333 9 3 C 1S 0.36086 0.21716 0.20105 1.11069 10 1PX -0.32140 -0.27357 -0.35494 -0.00597 0.98471 11 1PY -0.27874 -0.07536 -0.15614 0.06963 -0.00554 12 1PZ -0.32406 -0.14075 0.17912 0.00069 -0.01958 13 4 C 1S -0.00047 -0.00201 -0.00401 0.31333 0.38428 14 1PX 0.01559 0.01982 0.00599 -0.39823 -0.17885 15 1PY -0.00730 0.00565 -0.00396 0.24792 0.29284 16 1PZ -0.00241 0.00879 0.01456 -0.19379 -0.51146 17 5 C 1S -0.01556 0.00495 -0.00909 0.00185 -0.00236 18 1PX -0.02546 -0.00577 0.05900 0.00824 0.00698 19 1PY -0.01940 -0.01573 -0.01172 -0.00487 -0.02141 20 1PZ 0.05269 -0.01250 -0.11654 0.00070 0.00657 21 6 C 1S -0.00392 0.01297 0.00530 -0.02083 0.00141 22 1PX 0.00686 -0.02295 -0.00861 0.00141 -0.07160 23 1PY 0.00840 0.02446 0.01353 -0.01449 0.00296 24 1PZ 0.00368 -0.01376 -0.00096 0.00003 0.10608 25 7 C 1S -0.00171 0.01525 0.01057 0.01940 -0.02804 26 1PX 0.00645 0.02866 -0.00537 0.03149 -0.02322 27 1PY -0.01953 0.02544 0.01094 0.01341 -0.02640 28 1PZ -0.00391 -0.00789 -0.00249 -0.00476 -0.01728 29 8 C 1S -0.42880 0.23839 -0.07965 -0.01885 0.01372 30 1PX -0.24987 0.35916 -0.47740 -0.02539 0.01823 31 1PY 0.38278 -0.03786 -0.08140 -0.01369 -0.00582 32 1PZ -0.35222 0.01686 0.54618 -0.01009 0.01440 33 9 H 1S -0.02231 -0.00120 -0.01322 0.56942 -0.01403 34 10 H 1S 0.05560 0.03310 0.03254 -0.01937 -0.01059 35 11 H 1S 0.00530 -0.00059 0.00452 0.03965 0.04222 36 12 H 1S 0.00109 -0.05943 -0.00653 0.00815 -0.00129 37 13 H 1S -0.01204 0.01502 0.03083 0.00395 -0.00382 38 14 H 1S 0.02189 -0.01198 -0.02798 0.04777 -0.06165 39 15 H 1S 0.01564 0.00999 -0.00210 -0.01806 0.01893 40 16 H 1S 0.00450 -0.06753 -0.01674 -0.00635 0.00952 41 17 O 1S -0.00681 -0.00134 0.01031 0.00025 -0.00017 42 1PX 0.02866 0.00492 -0.03412 0.00072 0.00115 43 1PY 0.03524 0.00861 -0.06997 -0.00341 -0.00462 44 1PZ 0.04190 0.01073 -0.07776 0.00306 0.00619 45 18 O 1S -0.01371 -0.00272 0.01601 -0.00065 -0.00002 46 1PX -0.04522 -0.00948 0.07093 -0.00504 -0.00539 47 1PY 0.03334 0.00949 -0.06989 -0.00415 -0.00357 48 1PZ -0.03396 -0.00855 0.04857 0.00010 -0.00291 49 19 S 1S 0.07028 0.01804 -0.13249 0.00805 0.00825 50 1PX -0.01577 -0.00384 -0.00979 0.00449 0.00374 51 1PY -0.04482 -0.01229 0.08888 0.00626 0.00790 52 1PZ -0.00684 -0.00324 0.02891 -0.00561 -0.00301 53 1D 0 -0.00921 -0.00176 0.01912 -0.00001 -0.00237 54 1D+1 -0.01701 -0.00489 0.03722 -0.00254 -0.00371 55 1D-1 0.01279 0.00404 -0.02435 -0.00152 -0.00115 56 1D+2 -0.02868 -0.00692 0.03666 -0.00213 -0.00150 57 1D-2 -0.01698 -0.00287 0.02685 0.00095 0.00183 11 12 13 14 15 11 1PY 1.07192 12 1PZ -0.00464 1.00485 13 4 C 1S -0.26722 0.18315 1.10810 14 1PX 0.29512 -0.51103 0.05935 1.03477 15 1PY -0.07355 0.13767 0.02674 0.03376 0.99098 16 1PZ 0.13710 0.63695 0.02843 0.02423 0.01698 17 5 C 1S 0.01294 -0.00130 0.26772 -0.00948 -0.47846 18 1PX 0.00656 0.00220 -0.00948 0.14206 0.00095 19 1PY 0.02069 -0.00846 0.47846 -0.00095 -0.67067 20 1PZ 0.00616 0.00741 -0.00524 -0.11341 0.00173 21 6 C 1S 0.01449 0.00003 0.00185 0.00824 0.00487 22 1PX -0.00296 0.10608 -0.00236 0.00698 0.02141 23 1PY 0.00792 -0.00157 -0.01294 -0.00656 0.02069 24 1PZ 0.00157 -0.23768 -0.00130 0.00220 0.00846 25 7 C 1S -0.01743 -0.00334 0.00420 0.00092 -0.00003 26 1PX -0.02680 -0.05382 0.00628 -0.00356 -0.00248 27 1PY -0.00883 0.01538 0.00513 0.00217 -0.00208 28 1PZ 0.00471 0.05288 0.00195 0.00008 -0.00038 29 8 C 1S -0.00698 0.00859 0.02301 -0.01512 0.01549 30 1PX 0.01517 0.01723 0.02772 -0.07457 0.02150 31 1PY -0.00520 -0.00402 -0.00829 -0.01710 -0.00613 32 1PZ 0.00827 -0.00630 0.00535 0.06732 0.00294 33 9 H 1S 0.79722 -0.00136 -0.01629 0.01335 -0.00332 34 10 H 1S 0.01372 -0.00318 0.57105 0.63454 0.37243 35 11 H 1S -0.02948 0.01965 -0.01936 0.00214 0.02298 36 12 H 1S -0.00306 0.00018 0.04777 -0.00337 -0.07319 37 13 H 1S -0.00413 -0.00421 -0.00222 0.00726 0.00271 38 14 H 1S -0.02704 -0.00878 -0.00635 0.00436 -0.00363 39 15 H 1S 0.01236 0.00136 0.00447 -0.00692 0.00098 40 16 H 1S 0.00739 0.00217 -0.00125 -0.00192 -0.00139 41 17 O 1S 0.00025 0.00034 -0.00003 0.00207 -0.00006 42 1PX -0.00198 -0.00866 -0.00046 -0.00679 0.00017 43 1PY 0.00142 0.01913 0.00069 -0.01464 0.00058 44 1PZ -0.00320 -0.02506 -0.00010 -0.01806 0.00036 45 18 O 1S 0.00074 0.00313 0.00032 0.00221 -0.00002 46 1PX 0.00416 0.02902 0.00099 0.01577 -0.00009 47 1PY 0.00212 0.01980 0.00061 -0.01445 0.00084 48 1PZ 0.00118 0.00899 0.00017 0.00911 -0.00022 49 19 S 1S -0.00738 -0.04699 -0.00060 -0.02921 0.00067 50 1PX -0.00233 -0.01880 0.00044 -0.00750 0.00014 51 1PY -0.00273 -0.03577 -0.00094 0.01979 -0.00104 52 1PZ 0.00264 0.02127 0.00040 0.00669 0.00000 53 1D 0 0.00070 0.00642 -0.00010 0.00504 -0.00018 54 1D+1 0.00174 0.01540 0.00013 0.00881 -0.00006 55 1D-1 0.00053 0.00605 0.00027 -0.00453 0.00023 56 1D+2 0.00228 0.01203 0.00054 0.00686 -0.00011 57 1D-2 -0.00037 -0.00613 -0.00013 0.00470 -0.00014 16 17 18 19 20 16 1PZ 0.99167 17 5 C 1S -0.00524 1.10810 18 1PX -0.11341 0.05935 1.03477 19 1PY -0.00173 -0.02674 -0.03376 0.99098 20 1PZ 0.31948 0.02843 0.02423 -0.01698 0.99167 21 6 C 1S 0.00070 0.31333 -0.39823 -0.24792 -0.19379 22 1PX 0.00657 0.38428 -0.17885 -0.29284 -0.51146 23 1PY -0.00616 0.26722 -0.29512 -0.07355 -0.13710 24 1PZ 0.00741 0.18315 -0.51103 -0.13767 0.63695 25 7 C 1S -0.00617 0.02301 -0.01512 -0.01549 -0.03754 26 1PX 0.00632 0.02772 -0.07457 -0.02150 0.07730 27 1PY -0.01044 0.00829 0.01710 -0.00613 -0.06650 28 1PZ -0.00553 0.00535 0.06732 -0.00294 -0.15302 29 8 C 1S -0.03754 0.00420 0.00092 0.00003 -0.00617 30 1PX 0.07730 0.00628 -0.00356 0.00248 0.00632 31 1PY 0.06650 -0.00513 -0.00217 -0.00208 0.01044 32 1PZ -0.15302 0.00195 0.00008 0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 -0.00337 0.07319 0.00015 34 10 H 1S 0.30814 -0.01936 0.00214 -0.02298 0.00106 35 11 H 1S 0.00106 0.57105 0.63454 -0.37243 0.30814 36 12 H 1S 0.00015 -0.01629 0.01335 0.00332 0.00676 37 13 H 1S -0.01307 -0.00635 0.00436 0.00363 0.01405 38 14 H 1S 0.01405 -0.00222 0.00726 -0.00271 -0.01307 39 15 H 1S 0.00052 -0.00125 -0.00192 0.00139 0.00724 40 16 H 1S 0.00724 0.00447 -0.00692 -0.00098 0.00052 41 17 O 1S -0.00436 -0.00003 0.00207 0.00006 -0.00436 42 1PX 0.01556 -0.00046 -0.00679 -0.00017 0.01556 43 1PY 0.02741 -0.00069 0.01464 0.00058 -0.02741 44 1PZ 0.03847 -0.00010 -0.01806 -0.00036 0.03847 45 18 O 1S -0.00570 0.00032 0.00221 0.00002 -0.00570 46 1PX -0.03577 0.00099 0.01577 0.00009 -0.03577 47 1PY 0.02674 -0.00061 0.01445 0.00084 -0.02674 48 1PZ -0.02008 0.00017 0.00911 0.00022 -0.02008 49 19 S 1S 0.06318 -0.00060 -0.02921 -0.00067 0.06318 50 1PX 0.01381 0.00044 -0.00750 -0.00014 0.01381 51 1PY -0.03586 0.00094 -0.01979 -0.00104 0.03586 52 1PZ -0.01489 0.00040 0.00669 0.00000 -0.01489 53 1D 0 -0.01027 -0.00010 0.00504 0.00018 -0.01027 54 1D+1 -0.01871 0.00013 0.00881 0.00006 -0.01871 55 1D-1 0.00840 -0.00027 0.00453 0.00023 -0.00840 56 1D+2 -0.01614 0.00054 0.00686 0.00011 -0.01614 57 1D-2 -0.00927 0.00013 -0.00470 -0.00014 0.00927 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX -0.00597 0.98471 23 1PY -0.06963 0.00554 1.07192 24 1PZ 0.00069 -0.01958 0.00464 1.00485 25 7 C 1S -0.01885 0.01372 0.00698 0.00859 1.13338 26 1PX -0.02539 0.01823 -0.01517 0.01723 -0.05873 27 1PY 0.01369 0.00582 -0.00520 0.00402 -0.02238 28 1PZ -0.01009 0.01440 -0.00827 -0.00630 -0.00429 29 8 C 1S 0.01940 -0.02804 0.01743 -0.00334 -0.02740 30 1PX 0.03149 -0.02322 0.02680 -0.05382 0.02956 31 1PY -0.01341 0.02640 -0.00883 -0.01538 0.02999 32 1PZ -0.00476 -0.01728 -0.00471 0.05288 -0.03009 33 9 H 1S 0.00815 -0.00129 0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 0.04222 0.02948 0.01965 0.00506 35 11 H 1S -0.01937 -0.01059 -0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 -0.01403 -0.79722 -0.00136 -0.01043 37 13 H 1S 0.04777 -0.06165 0.02704 -0.00878 0.55582 38 14 H 1S 0.00395 -0.00382 0.00413 -0.00421 0.00247 39 15 H 1S -0.00635 0.00952 -0.00739 0.00217 0.01075 40 16 H 1S -0.01806 0.01893 -0.01236 0.00136 0.54794 41 17 O 1S 0.00025 -0.00017 -0.00025 0.00034 0.00692 42 1PX 0.00072 0.00115 0.00198 -0.00866 -0.01723 43 1PY 0.00341 0.00462 0.00142 -0.01913 0.03521 44 1PZ 0.00306 0.00619 0.00320 -0.02506 0.00567 45 18 O 1S -0.00065 -0.00002 -0.00074 0.00313 0.00244 46 1PX -0.00504 -0.00539 -0.00416 0.02902 -0.01717 47 1PY 0.00415 0.00357 0.00212 -0.01980 0.03866 48 1PZ 0.00010 -0.00291 -0.00118 0.00899 0.02211 49 19 S 1S 0.00805 0.00825 0.00738 -0.04699 0.01965 50 1PX 0.00449 0.00374 0.00233 -0.01880 0.04653 51 1PY -0.00626 -0.00790 -0.00273 0.03577 -0.07763 52 1PZ -0.00561 -0.00301 -0.00264 0.02127 -0.04711 53 1D 0 -0.00001 -0.00237 -0.00070 0.00642 0.00118 54 1D+1 -0.00254 -0.00371 -0.00174 0.01540 -0.01413 55 1D-1 0.00152 0.00115 0.00053 -0.00605 0.01850 56 1D+2 -0.00213 -0.00150 -0.00228 0.01203 0.00042 57 1D-2 -0.00095 -0.00183 -0.00037 0.00613 -0.01905 26 27 28 29 30 26 1PX 1.05872 27 1PY -0.03755 1.13172 28 1PZ 0.01730 -0.03948 1.08882 29 8 C 1S 0.02956 -0.02999 -0.03009 1.13338 30 1PX -0.10365 0.06577 0.12682 -0.05873 1.05872 31 1PY -0.06577 0.04658 0.09634 0.02238 0.03755 32 1PZ 0.12682 -0.09634 -0.22581 -0.00429 0.01730 33 9 H 1S -0.01042 -0.00586 0.00196 -0.01043 -0.01274 34 10 H 1S 0.00820 0.00177 -0.00153 -0.00722 -0.01058 35 11 H 1S -0.01058 -0.00357 -0.00330 0.00506 0.00820 36 12 H 1S -0.01274 -0.00553 0.00573 -0.00701 -0.01042 37 13 H 1S -0.51506 0.28461 -0.54326 0.00247 -0.00428 38 14 H 1S -0.00428 0.01405 0.00303 0.55582 -0.51506 39 15 H 1S -0.01283 0.00985 0.00982 0.54794 -0.06036 40 16 H 1S -0.06036 -0.78895 0.18956 0.01075 -0.01283 41 17 O 1S -0.00654 0.00615 -0.00633 0.00692 -0.00654 42 1PX 0.00911 -0.01471 -0.00459 -0.01723 0.00911 43 1PY -0.06271 0.03792 0.07400 -0.03521 0.06271 44 1PZ -0.04628 0.03106 0.10270 0.00567 -0.04628 45 18 O 1S 0.00395 0.00213 0.00408 0.00244 0.00395 46 1PX 0.05709 -0.03394 -0.06270 -0.01717 0.05709 47 1PY -0.06330 0.03957 0.07027 -0.03866 0.06330 48 1PZ -0.00252 0.01057 -0.02374 0.02211 -0.00252 49 19 S 1S -0.10288 0.07513 0.17054 0.01965 -0.10288 50 1PX -0.06861 0.07581 0.12134 0.04653 -0.06861 51 1PY 0.14764 -0.09162 -0.17915 0.07763 -0.14764 52 1PZ 0.09059 -0.07774 -0.08660 -0.04711 0.09059 53 1D 0 0.00527 -0.00125 -0.03469 0.00118 0.00527 54 1D+1 0.04036 -0.03363 -0.05680 -0.01413 0.04036 55 1D-1 -0.03409 0.02358 0.03144 -0.01850 0.03409 56 1D+2 0.01968 -0.00084 -0.02286 0.00042 0.01968 57 1D-2 0.03008 -0.02439 -0.04097 0.01905 -0.03008 31 32 33 34 35 31 1PY 1.13172 32 1PZ 0.03948 1.08882 33 9 H 1S 0.00553 0.00573 0.84451 34 10 H 1S 0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S -0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S 0.00586 0.00196 0.01121 -0.01292 -0.01430 37 13 H 1S -0.01405 0.00303 -0.00253 0.00078 0.01016 38 14 H 1S -0.28461 -0.54326 0.00342 0.01016 0.00078 39 15 H 1S 0.78895 0.18956 0.01781 -0.00398 -0.00033 40 16 H 1S -0.00985 0.00982 0.00889 -0.00033 -0.00398 41 17 O 1S -0.00615 -0.00633 0.00039 -0.00005 -0.00005 42 1PX 0.01471 -0.00459 -0.00081 0.00068 0.00068 43 1PY 0.03792 -0.07400 -0.00075 -0.00094 0.00094 44 1PZ -0.03106 0.10270 -0.00214 0.00097 0.00097 45 18 O 1S -0.00213 0.00408 0.00048 -0.00029 -0.00029 46 1PX 0.03394 -0.06270 0.00175 -0.00153 -0.00153 47 1PY 0.03957 -0.07027 -0.00095 -0.00112 0.00112 48 1PZ -0.01057 -0.02374 0.00164 -0.00035 -0.00035 49 19 S 1S -0.07513 0.17054 -0.00318 0.00226 0.00226 50 1PX -0.07581 0.12134 0.00050 0.00054 0.00054 51 1PY -0.09162 0.17915 0.00169 0.00167 -0.00167 52 1PZ 0.07774 -0.08660 0.00022 -0.00089 -0.00089 53 1D 0 0.00125 -0.03469 0.00051 -0.00017 -0.00017 54 1D+1 0.03363 -0.05680 0.00086 -0.00054 -0.00054 55 1D-1 0.02358 -0.03144 -0.00043 -0.00033 0.00033 56 1D+2 0.00084 -0.02286 0.00119 -0.00076 -0.00076 57 1D-2 -0.02439 0.04097 0.00036 0.00019 -0.00019 36 37 38 39 40 36 12 H 1S 0.84451 37 13 H 1S 0.00342 0.82430 38 14 H 1S -0.00253 0.03622 0.82430 39 15 H 1S 0.00889 0.00040 0.01029 0.83411 40 16 H 1S 0.01781 0.01029 0.00040 0.00325 0.83411 41 17 O 1S 0.00039 0.01324 0.01324 -0.00181 -0.00181 42 1PX -0.00081 -0.01698 -0.01698 0.00365 0.00365 43 1PY 0.00075 0.01852 -0.01852 -0.00360 0.00360 44 1PZ -0.00214 -0.03155 -0.03155 0.00286 0.00286 45 18 O 1S 0.00048 0.00335 0.00335 0.00022 0.00022 46 1PX 0.00175 0.01415 0.01415 0.00224 0.00224 47 1PY 0.00095 0.01578 -0.01578 -0.00302 0.00302 48 1PZ 0.00164 0.01426 0.01426 -0.00523 -0.00523 49 19 S 1S -0.00318 -0.02239 -0.02239 0.00854 0.00854 50 1PX 0.00050 0.00138 0.00138 0.00118 0.00118 51 1PY -0.00169 -0.03520 0.03520 0.00880 -0.00880 52 1PZ 0.00022 -0.04015 -0.04015 0.00354 0.00354 53 1D 0 0.00051 0.02075 0.02075 -0.00542 -0.00542 54 1D+1 0.00086 0.00510 0.00510 0.00289 0.00289 55 1D-1 0.00043 0.01397 -0.01397 0.00124 -0.00124 56 1D+2 0.00119 0.00665 0.00665 -0.00529 -0.00529 57 1D-2 -0.00036 -0.00676 0.00676 -0.00040 0.00040 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.07790 1.66811 43 1PY 0.00000 0.00000 1.63619 44 1PZ 0.24878 -0.12502 0.00000 1.46481 45 18 O 1S 0.04359 0.08598 0.00000 -0.06965 1.87419 46 1PX 0.07828 0.10802 0.00000 -0.08405 -0.23529 47 1PY 0.00000 0.00000 -0.27575 0.00000 0.00000 48 1PZ -0.07545 0.25495 0.00000 0.13339 -0.10822 49 19 S 1S 0.07166 -0.13806 0.00000 -0.19794 0.07022 50 1PX 0.08030 0.44823 0.00000 -0.19007 -0.34378 51 1PY 0.00000 0.00000 0.62554 0.00000 0.00000 52 1PZ 0.35347 -0.31139 0.00000 -0.63391 -0.12018 53 1D 0 0.09138 -0.20537 0.00000 -0.21253 -0.00691 54 1D+1 0.08084 0.23488 0.00000 -0.30871 0.09596 55 1D-1 0.00000 0.00000 0.26989 0.00000 0.00000 56 1D+2 0.02392 0.16337 0.00000 -0.09412 0.08111 57 1D-2 0.00000 0.00000 0.12251 0.00000 0.00000 46 47 48 49 50 46 1PX 1.51516 47 1PY 0.00000 1.64442 48 1PZ -0.14690 0.00000 1.63912 49 19 S 1S 0.16752 0.00000 0.16501 1.80176 50 1PX -0.55720 0.00000 -0.42940 0.17360 0.81610 51 1PY 0.00000 0.61741 0.00000 0.00000 0.00000 52 1PZ -0.30093 0.00000 0.36561 -0.15800 -0.06321 53 1D 0 0.07054 0.00000 -0.27882 -0.05168 0.00863 54 1D+1 0.35671 0.00000 -0.12351 -0.13558 -0.07296 55 1D-1 0.00000 -0.15472 0.00000 0.00000 0.00000 56 1D+2 0.18471 0.00000 0.14207 -0.06568 -0.11429 57 1D-2 0.00000 -0.25326 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75529 52 1PZ 0.00000 0.80752 53 1D 0 0.00000 0.11627 0.10734 54 1D+1 0.00000 0.05055 0.06029 0.20228 55 1D-1 0.03016 0.00000 0.00000 0.00000 0.05505 56 1D+2 0.00000 0.03135 -0.01231 0.08833 0.00000 57 1D-2 -0.03300 0.00000 0.00000 0.00000 0.03294 56 57 56 1D+2 0.06771 57 1D-2 0.00000 0.04651 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08973 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95305 4 1PZ 0.00000 0.00000 0.00000 0.96333 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08973 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00000 0.95305 8 1PZ 0.00000 0.00000 0.96333 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00000 1.00485 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03477 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99098 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99167 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99098 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99167 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98471 23 1PY 0.00000 0.00000 1.07192 24 1PZ 0.00000 0.00000 0.00000 1.00485 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05872 27 1PY 0.00000 1.13172 28 1PZ 0.00000 0.00000 1.08882 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05872 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13172 32 1PZ 0.00000 1.08882 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84451 37 13 H 1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82430 39 15 H 1S 0.00000 0.00000 0.00000 0.83411 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.00000 1.66811 43 1PY 0.00000 0.00000 1.63619 44 1PZ 0.00000 0.00000 0.00000 1.46481 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87419 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.51516 47 1PY 0.00000 1.64442 48 1PZ 0.00000 0.00000 1.63912 49 19 S 1S 0.00000 0.00000 0.00000 1.80176 50 1PX 0.00000 0.00000 0.00000 0.00000 0.81610 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75529 52 1PZ 0.00000 0.80752 53 1D 0 0.00000 0.00000 0.10734 54 1D+1 0.00000 0.00000 0.00000 0.20228 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05505 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06771 57 1D-2 0.00000 0.04651 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96333 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13172 28 1PZ 1.08882 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82430 39 15 H 1S 0.83411 40 16 H 1S 0.83411 41 17 O 1S 1.87481 42 1PX 1.66811 43 1PY 1.63619 44 1PZ 1.46481 45 18 O 1S 1.87419 46 1PX 1.51516 47 1PY 1.64442 48 1PZ 1.63912 49 19 S 1S 1.80176 50 1PX 0.81610 51 1PY 0.75529 52 1PZ 0.80752 53 1D 0 0.10734 54 1D+1 0.20228 55 1D-1 0.05505 56 1D+2 0.06771 57 1D-2 0.04651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412640 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643918 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672885 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.659563 Mulliken charges: 1 1 C 0.051203 2 C 0.051204 3 C -0.172169 4 C -0.125513 5 C -0.125513 6 C -0.172168 7 C -0.412640 8 C -0.412640 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165885 16 H 0.165885 17 O -0.643918 18 O -0.672885 19 S 1.340437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051204 3 C -0.016683 4 C 0.024714 5 C 0.024714 6 C -0.016683 7 C -0.071051 8 C -0.071052 17 O -0.643918 18 O -0.672885 19 S 1.340437 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123216888D+02 E-N=-6.035235282386D+02 KE=-3.434126402178D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101019 3 O -1.091788 -0.871271 4 O -1.031674 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607866 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606866 14 O -0.554958 -0.472075 15 O -0.552545 -0.403010 16 O -0.541595 -0.426800 17 O -0.537174 -0.519991 18 O -0.532717 -0.426763 19 O -0.521925 -0.533830 20 O -0.512254 -0.481293 21 O -0.481914 -0.442141 22 O -0.466791 -0.448289 23 O -0.443618 -0.438849 24 O -0.435141 -0.269252 25 O -0.431658 -0.268671 26 O -0.415216 -0.381815 27 O -0.398900 -0.404878 28 O -0.329450 -0.289224 29 O -0.329427 -0.355048 30 V -0.054841 -0.293506 31 V -0.015584 -0.176840 32 V 0.016250 -0.263524 33 V 0.027784 -0.230580 34 V 0.046745 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037336 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196615 -0.235346 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230420 50 V 0.215101 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224930 53 V 0.289534 -0.077381 54 V 0.292939 -0.123734 55 V 0.301226 -0.085604 56 V 0.302111 -0.106763 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434126402178D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.6558184687, 0.7295218132,-0.6457363914|C,-0.6561566914,-0.7303198464,-0.6448763942 |C,-1.8019325346,-1.4133677607,-0.0580367071|C,-2.8529805392,-0.723238 5233,0.4467471821|C,-2.8526450347,0.7247445648,0.44589422|C,-1.8012774 95,1.4137914904,-0.0597021536|C,0.4855825786,1.4123272986,-0.991639785 3|C,0.4849276972,-1.4140612743,-0.9899747389|H,-1.7844451635,-2.503118 7268,-0.0575554895|H,-3.7198631902,-1.2306251212,0.8688343752|H,-3.719 292352,1.2330297422,0.867383115|H,-1.7832851587,2.5035340473,-0.060504 8068|H,1.1779056594,1.0907946414,-1.7639495709|H,1.1773994422,-1.09375 99554,-1.7626627128|H,0.601091186,-2.4663038859,-0.7568275037|H,0.6022 336404,2.4647899776,-0.7597326363|O,1.4217841823,0.0005256087,1.740279 3507|O,3.1257908942,-0.0010019573,-0.1803340543|S,1.8107863478,-0.0003 721328,0.3705107021||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|R MSD=7.918e-009|RMSF=1.774e-008|Dipole=-1.2676888,-0.0001585,-0.7683987 |PG=C01 [X(C8H8O2S1)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:35:26 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_PM6_product_transitionstate_notfrozen.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6558184687,0.7295218132,-0.6457363914 C,0,-0.6561566914,-0.7303198464,-0.6448763942 C,0,-1.8019325346,-1.4133677607,-0.0580367071 C,0,-2.8529805392,-0.7232385233,0.4467471821 C,0,-2.8526450347,0.7247445648,0.44589422 C,0,-1.801277495,1.4137914904,-0.0597021536 C,0,0.4855825786,1.4123272986,-0.9916397853 C,0,0.4849276972,-1.4140612743,-0.9899747389 H,0,-1.7844451635,-2.5031187268,-0.0575554895 H,0,-3.7198631902,-1.2306251212,0.8688343752 H,0,-3.719292352,1.2330297422,0.867383115 H,0,-1.7832851587,2.5035340473,-0.0605048068 H,0,1.1779056594,1.0907946414,-1.7639495709 H,0,1.1773994422,-1.0937599554,-1.7626627128 H,0,0.601091186,-2.4663038859,-0.7568275037 H,0,0.6022336404,2.4647899776,-0.7597326363 O,0,1.4217841823,0.0005256087,1.7402793507 O,0,3.1257908942,-0.0010019573,-0.1803340543 S,0,1.8107863478,-0.0003721328,0.3705107021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.084 calculate D2E/DX2 analytically ! ! R15 R(7,19) 2.368 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.084 calculate D2E/DX2 analytically ! ! R18 R(8,19) 2.368 calculate D2E/DX2 analytically ! ! R19 R(13,19) 2.4793 calculate D2E/DX2 analytically ! ! R20 R(14,19) 2.4793 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9775 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8138 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3819 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9775 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8138 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3819 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4121 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1427 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5942 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7817 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4121 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1539 calculate D2E/DX2 analytically ! ! A20 A(1,7,16) 121.1925 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 91.3526 calculate D2E/DX2 analytically ! ! A22 A(13,7,16) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(16,7,19) 113.3245 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1539 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 121.1925 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 91.3526 calculate D2E/DX2 analytically ! ! A27 A(14,8,15) 111.7793 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.3245 calculate D2E/DX2 analytically ! ! A29 A(7,19,8) 73.2811 calculate D2E/DX2 analytically ! ! A30 A(7,19,14) 67.9882 calculate D2E/DX2 analytically ! ! A31 A(7,19,17) 113.584 calculate D2E/DX2 analytically ! ! A32 A(7,19,18) 107.109 calculate D2E/DX2 analytically ! ! A33 A(8,19,13) 67.9882 calculate D2E/DX2 analytically ! ! A34 A(8,19,17) 113.5841 calculate D2E/DX2 analytically ! ! A35 A(8,19,18) 107.1089 calculate D2E/DX2 analytically ! ! A36 A(13,19,14) 52.2783 calculate D2E/DX2 analytically ! ! A37 A(13,19,17) 139.3005 calculate D2E/DX2 analytically ! ! A38 A(13,19,18) 84.4344 calculate D2E/DX2 analytically ! ! A39 A(14,19,17) 139.3005 calculate D2E/DX2 analytically ! ! A40 A(14,19,18) 84.4344 calculate D2E/DX2 analytically ! ! A41 A(17,19,18) 128.5825 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7355 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7355 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4521 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5309 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0182 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9648 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8356 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,16) -163.956 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -45.4483 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7866 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,16) 5.4218 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 123.9294 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5309 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0182 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9648 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8356 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 163.956 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 45.4483 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7866 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -5.4218 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -123.9294 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4898 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8018 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5355 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.173 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7194 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5355 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8018 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.173 calculate D2E/DX2 analytically ! ! D37 D(1,7,19,8) 50.4049 calculate D2E/DX2 analytically ! ! D38 D(1,7,19,14) 77.1658 calculate D2E/DX2 analytically ! ! D39 D(1,7,19,17) -58.5423 calculate D2E/DX2 analytically ! ! D40 D(1,7,19,18) 153.6395 calculate D2E/DX2 analytically ! ! D41 D(16,7,19,8) 175.4586 calculate D2E/DX2 analytically ! ! D42 D(16,7,19,14) -157.7804 calculate D2E/DX2 analytically ! ! D43 D(16,7,19,17) 66.5115 calculate D2E/DX2 analytically ! ! D44 D(16,7,19,18) -81.3068 calculate D2E/DX2 analytically ! ! D45 D(2,8,19,7) -50.4049 calculate D2E/DX2 analytically ! ! D46 D(2,8,19,13) -77.1658 calculate D2E/DX2 analytically ! ! D47 D(2,8,19,17) 58.5422 calculate D2E/DX2 analytically ! ! D48 D(2,8,19,18) -153.6395 calculate D2E/DX2 analytically ! ! D49 D(15,8,19,7) -175.4586 calculate D2E/DX2 analytically ! ! D50 D(15,8,19,13) 157.7804 calculate D2E/DX2 analytically ! ! D51 D(15,8,19,17) -66.5115 calculate D2E/DX2 analytically ! ! D52 D(15,8,19,18) 81.3067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655818 0.729522 -0.645736 2 6 0 -0.656157 -0.730320 -0.644876 3 6 0 -1.801933 -1.413368 -0.058037 4 6 0 -2.852981 -0.723239 0.446747 5 6 0 -2.852645 0.724745 0.445894 6 6 0 -1.801277 1.413791 -0.059702 7 6 0 0.485583 1.412327 -0.991640 8 6 0 0.484928 -1.414061 -0.989975 9 1 0 -1.784445 -2.503119 -0.057555 10 1 0 -3.719863 -1.230625 0.868834 11 1 0 -3.719292 1.233030 0.867383 12 1 0 -1.783285 2.503534 -0.060505 13 1 0 1.177906 1.090795 -1.763950 14 1 0 1.177399 -1.093760 -1.762663 15 1 0 0.601091 -2.466304 -0.756828 16 1 0 0.602234 2.464790 -0.759733 17 8 0 1.421784 0.000526 1.740279 18 8 0 3.125791 -0.001002 -0.180334 19 16 0 1.810786 -0.000372 0.370511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500189 1.457305 0.000000 4 C 2.851588 2.453106 1.354912 0.000000 5 C 2.453106 2.851588 2.435050 1.447983 0.000000 6 C 1.457305 2.500189 2.827160 2.435050 1.354912 7 C 1.374288 2.452499 3.753517 4.216112 3.699059 8 C 2.452499 1.374288 2.469461 3.699059 4.216112 9 H 3.474150 2.181925 1.089891 2.136367 3.437094 10 H 3.940110 3.453683 2.137976 1.089534 2.180462 11 H 3.453683 3.940110 3.396482 2.180462 1.089534 12 H 2.181925 3.474150 3.916947 3.437094 2.136367 13 H 2.177949 2.816481 4.249753 4.942261 4.611154 14 H 2.816482 2.177949 3.447364 4.611154 4.942261 15 H 3.435908 2.146356 2.715052 4.051849 4.853620 16 H 2.146356 3.435908 4.616546 4.853620 4.051849 17 O 3.246681 3.246682 3.952896 4.524453 4.524453 18 O 3.879540 3.879540 5.127591 6.054797 6.054797 19 S 2.765799 2.765799 3.902813 4.720071 4.720071 6 7 8 9 10 6 C 0.000000 7 C 2.469461 0.000000 8 C 3.753517 2.826389 0.000000 9 H 3.916947 4.621283 2.684307 0.000000 10 H 3.396482 5.303992 4.600988 2.494650 0.000000 11 H 2.137976 4.600988 5.303992 4.307894 2.463655 12 H 1.089891 2.684307 4.621283 5.006654 4.307894 13 H 3.447364 1.085890 2.711745 4.960193 6.025668 14 H 4.249754 2.711745 1.085890 3.696783 5.561177 15 H 4.616546 3.887449 1.084005 2.486186 4.779155 16 H 2.715052 1.084005 3.887449 5.556024 5.915137 17 O 3.952895 3.214505 3.214505 4.447511 5.358329 18 O 5.127592 3.102647 3.102646 5.512357 7.033897 19 S 3.902813 2.367982 2.367982 4.401440 5.687700 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 5.561177 3.696783 0.000000 14 H 6.025669 4.960193 2.184555 0.000000 15 H 5.915137 5.556024 3.741652 1.796584 0.000000 16 H 4.779155 2.486186 1.796584 3.741652 4.931095 17 O 5.358328 4.447510 3.678014 3.678014 3.604765 18 O 7.033897 5.512358 2.737538 2.737538 3.575495 19 S 5.687700 4.401440 2.479335 2.479336 2.969019 16 17 18 19 16 H 0.000000 17 O 3.604764 0.000000 18 O 3.575496 2.567566 0.000000 19 S 2.969019 1.423935 1.425716 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656047 -0.729921 -0.645268 2 6 0 0.656047 0.729921 -0.645268 3 6 0 1.801643 1.413580 -0.058787 4 6 0 2.852832 0.723992 0.446442 5 6 0 2.852832 -0.723992 0.446442 6 6 0 1.801643 -1.413580 -0.058788 7 6 0 -0.485183 -1.413194 -0.990812 8 6 0 -0.485183 1.413195 -0.990811 9 1 0 1.783903 2.503327 -0.058948 10 1 0 3.719581 1.231828 0.868263 11 1 0 3.719581 -1.231828 0.868262 12 1 0 1.783903 -2.503327 -0.058950 13 1 0 -1.177551 -1.092277 -1.763337 14 1 0 -1.177551 1.092278 -1.763336 15 1 0 -0.601599 2.465548 -0.758288 16 1 0 -0.601598 -2.465547 -0.758290 17 8 0 -1.421814 -0.000001 1.740240 18 8 0 -3.125749 0.000001 -0.180437 19 16 0 -1.810765 0.000000 0.370457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053070 0.7011250 0.6546399 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239749656914 -1.379350348426 -1.219380023690 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.239749554563 1.379351138272 -1.219379153746 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404611328906 2.671279043143 -0.111092036564 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.391070502924 1.368145939338 0.843653307901 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391070548932 -1.368146090512 0.843652537951 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404611468855 -2.671278745890 -0.111093642601 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916862156807 -2.670550136371 -1.872363571001 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.916862258491 2.670551281660 -1.872361863388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.371087807626 4.730602387827 -0.111396430094 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028989143531 2.327816694446 1.640779116750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.028989226195 -2.327817216054 1.640777811860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371088080843 -4.730602093329 -0.111399192398 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 -2.225249110768 -2.064104062914 -3.332224014741 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 -2.225249094073 2.064106674472 -3.332222844597 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 H15 Shell 15 S 6 bf 39 - 39 -1.136856702174 4.659209788852 -1.432956523251 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 H16 Shell 16 S 6 bf 40 - 40 -1.136856350008 -4.659209015991 -1.432959859064 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 O17 Shell 17 SP 6 bf 41 - 44 -2.686838783617 -0.000002413577 3.288577453436 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 O18 Shell 18 SP 6 bf 45 - 48 -5.906809071977 0.000001134147 -0.340977451148 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.421849501950 -0.000000338072 0.700061786753 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 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 337.7123216888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\3rd Year\Computational_Transition_States\Tutorial\Third section\DA\Wednesday Fresh Start\DA\cheletropic_PM6_product_transitionstate_notfrozen.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) = 0.400173775705E-02 A.U. after 2 cycles NFock= 1 Conv=0.21D-08 -V/T= 1.0001 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=3.33D-01 Max=5.98D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06067 0.41303 -0.05960 -0.25025 -0.30073 2 1PX -0.02543 0.02945 -0.00347 0.18557 -0.00027 3 1PY 0.01004 0.06035 -0.00581 -0.02707 0.20439 4 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 5 2 C 1S 0.06067 0.41303 -0.05960 -0.25025 0.30073 6 1PX -0.02543 0.02945 -0.00347 0.18557 0.00027 7 1PY -0.01004 -0.06035 0.00581 0.02707 0.20439 8 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 9 3 C 1S 0.01806 0.32673 -0.04902 0.17465 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 11 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 12 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 13 4 C 1S 0.00848 0.29617 -0.04784 0.38778 0.17280 14 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00723 -0.06444 0.11991 16 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 17 5 C 1S 0.00848 0.29617 -0.04784 0.38778 -0.17280 18 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 19 1PY 0.00162 0.04477 -0.00723 0.06444 0.11991 20 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 21 6 C 1S 0.01806 0.32673 -0.04902 0.17465 -0.38235 22 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 23 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 24 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 25 7 C 1S 0.06750 0.19936 -0.05041 -0.31640 -0.30271 26 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 27 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 28 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 29 8 C 1S 0.06750 0.19936 -0.05041 -0.31640 0.30271 30 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 31 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 32 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 33 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17474 34 10 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 35 11 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17474 37 13 H 1S 0.03844 0.06965 -0.03631 -0.14306 -0.09384 38 14 H 1S 0.03844 0.06965 -0.03631 -0.14306 0.09384 39 15 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 40 16 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 41 17 O 1S 0.44563 0.02140 0.58785 0.06690 0.00000 42 1PX -0.09695 0.01912 -0.02875 -0.02637 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.01148 44 1PZ -0.24612 -0.00876 -0.18223 -0.00624 0.00000 45 18 O 1S 0.42850 -0.15837 -0.57015 0.08782 0.00000 46 1PX 0.22784 -0.04864 -0.17944 0.00867 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.01147 48 1PZ 0.12374 -0.03187 -0.04356 0.03046 0.00000 49 19 S 1S 0.63389 -0.02778 -0.00742 -0.02251 0.00000 50 1PX -0.15142 0.12079 0.30235 -0.09625 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.04854 52 1PZ 0.14321 0.00139 0.36664 0.07499 0.00000 53 1D 0 0.04153 0.00558 0.07700 0.00422 0.00000 54 1D+1 0.07306 -0.01519 -0.00930 0.01605 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 -0.00366 56 1D+2 0.05204 -0.01260 -0.04377 0.00717 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13119 -0.19806 0.20640 0.21134 -0.02955 2 1PX -0.15858 -0.21370 -0.04184 0.13357 0.03355 3 1PY -0.08666 -0.07073 0.31043 -0.12604 0.04754 4 1PZ -0.05865 -0.08261 -0.03364 0.06275 0.05928 5 2 C 1S -0.13119 -0.19806 0.20640 -0.21134 -0.02955 6 1PX 0.15858 -0.21370 -0.04184 -0.13357 0.03355 7 1PY -0.08666 0.07073 -0.31043 -0.12604 -0.04754 8 1PZ 0.05865 -0.08261 -0.03364 -0.06275 0.05928 9 3 C 1S 0.28201 -0.18681 -0.29078 -0.12658 0.03963 10 1PX 0.16703 0.14968 -0.01807 0.26165 0.01087 11 1PY -0.01299 0.01754 -0.19786 -0.01173 -0.01227 12 1PZ 0.07694 0.07986 -0.01354 0.13105 0.01556 13 4 C 1S 0.28037 0.29489 0.10219 0.24444 -0.03384 14 1PX -0.06408 0.15314 0.10913 0.06757 -0.05676 15 1PY 0.18573 -0.11616 -0.20262 0.15085 0.03125 16 1PZ -0.03184 0.07639 0.05055 0.03386 -0.02281 17 5 C 1S -0.28037 0.29489 0.10219 -0.24444 -0.03384 18 1PX 0.06408 0.15314 0.10913 -0.06757 -0.05676 19 1PY 0.18573 0.11616 0.20262 0.15085 -0.03125 20 1PZ 0.03184 0.07639 0.05055 -0.03386 -0.02281 21 6 C 1S -0.28201 -0.18681 -0.29078 0.12658 0.03963 22 1PX -0.16703 0.14968 -0.01807 -0.26165 0.01087 23 1PY -0.01299 -0.01754 0.19786 -0.01173 0.01227 24 1PZ -0.07694 0.07986 -0.01354 -0.13105 0.01556 25 7 C 1S 0.35979 0.28078 -0.16838 -0.24340 -0.08833 26 1PX 0.03077 -0.10641 0.06144 0.20056 -0.06995 27 1PY -0.00315 -0.01004 0.17413 0.06881 0.05499 28 1PZ 0.00223 -0.04934 0.01182 0.08762 0.04782 29 8 C 1S -0.35979 0.28078 -0.16838 0.24340 -0.08833 30 1PX -0.03077 -0.10641 0.06144 -0.20056 -0.06995 31 1PY -0.00315 0.01004 -0.17413 0.06882 -0.05499 32 1PZ -0.00223 -0.04934 0.01182 -0.08762 0.04782 33 9 H 1S 0.11676 -0.07304 -0.24978 -0.06685 0.00924 34 10 H 1S 0.13797 0.18816 0.05355 0.19401 -0.03998 35 11 H 1S -0.13797 0.18816 0.05355 -0.19401 -0.03998 36 12 H 1S -0.11676 -0.07304 -0.24978 0.06685 0.00924 37 13 H 1S 0.14828 0.19272 -0.08304 -0.20663 -0.02088 38 14 H 1S -0.14828 0.19272 -0.08304 0.20663 -0.02088 39 15 H 1S -0.16442 0.13489 -0.18089 0.15850 -0.06270 40 16 H 1S 0.16442 0.13489 -0.18089 -0.15850 -0.06270 41 17 O 1S 0.00000 -0.06139 -0.00523 0.00000 -0.49784 42 1PX 0.00000 0.01718 0.00462 0.00000 -0.05775 43 1PY -0.01826 0.00000 0.00000 0.03524 0.00000 44 1PZ 0.00000 -0.02297 -0.00206 0.00000 -0.28197 45 18 O 1S 0.00000 -0.12086 0.02814 0.00000 -0.49636 46 1PX 0.00000 0.02792 -0.00614 0.00000 0.26852 47 1PY -0.02048 0.00000 0.00000 0.04506 0.00000 48 1PZ 0.00000 -0.02671 0.00337 0.00000 0.09321 49 19 S 1S 0.00000 0.09479 -0.00699 0.00000 0.50448 50 1PX 0.00000 0.08008 0.00409 0.00000 0.06770 51 1PY -0.06998 0.00000 0.00000 0.09162 0.00000 52 1PZ 0.00000 -0.07204 0.00409 0.00000 -0.05752 53 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 54 1D+1 0.00000 -0.01224 0.00061 0.00000 -0.00939 55 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 56 1D+2 0.00000 -0.01093 0.00657 0.00000 -0.00919 57 1D-2 -0.00545 0.00000 0.00000 0.00140 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.09118 -0.03619 0.20624 -0.06032 -0.03527 2 1PX -0.15951 -0.11665 -0.15308 -0.21486 -0.01681 3 1PY -0.08588 0.24197 -0.08107 -0.06329 -0.00552 4 1PZ -0.04433 -0.09973 -0.06034 0.19807 -0.06002 5 2 C 1S 0.09118 -0.03619 -0.20624 -0.06032 0.03527 6 1PX -0.15951 -0.11665 0.15308 -0.21486 0.01681 7 1PY 0.08588 -0.24197 -0.08107 0.06329 -0.00552 8 1PZ -0.04433 -0.09973 0.06034 0.19807 0.06002 9 3 C 1S 0.01672 0.07897 0.18145 -0.00933 0.01524 10 1PX -0.04764 0.24749 -0.02733 0.03372 -0.01265 11 1PY 0.28503 0.10195 0.21384 -0.04461 -0.11433 12 1PZ -0.00994 0.10540 -0.01297 0.17775 0.01113 13 4 C 1S 0.03379 -0.02859 -0.19132 0.01652 0.00965 14 1PX 0.29621 -0.09767 -0.13513 -0.17975 -0.05606 15 1PY 0.14650 0.28809 -0.08707 -0.01955 -0.00556 16 1PZ 0.15055 -0.05452 -0.06542 0.03371 -0.02084 17 5 C 1S 0.03379 -0.02859 0.19132 0.01652 -0.00965 18 1PX 0.29621 -0.09767 0.13513 -0.17975 0.05606 19 1PY -0.14650 -0.28809 -0.08707 0.01955 -0.00556 20 1PZ 0.15055 -0.05452 0.06542 0.03371 0.02084 21 6 C 1S 0.01672 0.07897 -0.18145 -0.00933 -0.01524 22 1PX -0.04764 0.24749 0.02733 0.03372 0.01265 23 1PY -0.28503 -0.10195 0.21384 0.04461 -0.11433 24 1PZ -0.00994 0.10540 0.01297 0.17775 -0.01113 25 7 C 1S -0.08111 -0.04421 -0.01270 0.00106 0.04275 26 1PX 0.23815 -0.12634 0.26930 0.04889 0.05442 27 1PY 0.09847 0.28292 0.21979 0.03980 -0.10455 28 1PZ 0.12292 -0.14872 0.07482 0.26598 -0.07981 29 8 C 1S -0.08111 -0.04421 0.01270 0.00106 -0.04275 30 1PX 0.23815 -0.12634 -0.26930 0.04889 -0.05442 31 1PY -0.09847 -0.28292 0.21979 -0.03980 -0.10454 32 1PZ 0.12292 -0.14872 -0.07482 0.26598 0.07981 33 9 H 1S 0.19060 0.09615 0.24197 -0.03785 -0.07542 34 10 H 1S 0.25358 0.00763 -0.21498 -0.09179 -0.03388 35 11 H 1S 0.25358 0.00763 0.21498 -0.09179 0.03388 36 12 H 1S 0.19060 0.09615 -0.24197 -0.03785 0.07542 37 13 H 1S -0.18430 0.16304 -0.11140 -0.14588 0.00835 38 14 H 1S -0.18430 0.16304 0.11140 -0.14588 -0.00835 39 15 H 1S -0.09784 -0.20746 0.16452 0.00656 -0.07719 40 16 H 1S -0.09784 -0.20746 -0.16452 0.00656 0.07719 41 17 O 1S -0.07528 0.11330 0.00000 -0.08088 0.00000 42 1PX -0.02534 0.09337 0.00000 0.27962 0.00000 43 1PY 0.00000 0.00000 0.05237 0.00000 0.52313 44 1PZ -0.05542 0.07523 0.00000 -0.23666 0.00000 45 18 O 1S 0.00107 0.04713 0.00000 0.25080 0.00000 46 1PX -0.01098 -0.00069 0.00000 -0.22712 0.00000 47 1PY 0.00000 0.00000 0.06700 0.00000 0.52592 48 1PZ 0.05000 -0.11841 0.00000 -0.28907 0.00000 49 19 S 1S 0.02244 -0.01769 0.00000 0.06094 0.00000 50 1PX -0.01030 0.08504 0.00000 0.34071 0.00000 51 1PY 0.00000 0.00000 0.07810 0.00000 0.57672 52 1PZ 0.05238 -0.11607 0.00000 -0.06293 0.00000 53 1D 0 -0.00614 0.00691 0.00000 0.01577 0.00000 54 1D+1 -0.00178 0.00397 0.00000 0.03655 0.00000 55 1D-1 0.00000 0.00000 -0.00011 0.00000 0.03166 56 1D+2 0.00764 -0.00208 0.00000 -0.01323 0.00000 57 1D-2 0.00000 0.00000 -0.00735 0.00000 -0.03646 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 1 1 C 1S -0.00993 0.04517 -0.03334 0.02225 0.05426 2 1PX -0.14102 0.18395 -0.21308 -0.08032 -0.03422 3 1PY -0.03844 0.01180 -0.16582 0.02755 0.26638 4 1PZ -0.19179 0.05708 -0.03131 -0.10887 0.14943 5 2 C 1S -0.00993 -0.04517 -0.03334 -0.02225 0.05426 6 1PX -0.14102 -0.18395 -0.21308 0.08032 -0.03422 7 1PY 0.03844 0.01180 0.16582 0.02755 -0.26638 8 1PZ -0.19179 -0.05708 -0.03131 0.10887 0.14943 9 3 C 1S -0.02032 -0.05666 -0.01017 -0.06309 -0.04856 10 1PX 0.20071 -0.02372 0.08504 -0.07425 0.08906 11 1PY -0.04799 0.44861 -0.03085 -0.09145 -0.09202 12 1PZ 0.03043 0.00964 0.08722 0.00093 0.17902 13 4 C 1S 0.02480 -0.03354 0.03442 0.05288 -0.02399 14 1PX -0.15373 0.24585 -0.18165 0.08164 -0.02156 15 1PY 0.04245 0.02369 -0.07912 0.01504 0.33748 16 1PZ -0.12618 0.12672 -0.04859 0.05501 0.11568 17 5 C 1S 0.02480 0.03354 0.03442 -0.05288 -0.02399 18 1PX -0.15373 -0.24585 -0.18165 -0.08164 -0.02156 19 1PY -0.04245 0.02369 0.07912 0.01505 -0.33748 20 1PZ -0.12618 -0.12672 -0.04859 -0.05501 0.11568 21 6 C 1S -0.02032 0.05666 -0.01017 0.06309 -0.04856 22 1PX 0.20071 0.02372 0.08504 0.07425 0.08906 23 1PY 0.04799 0.44861 0.03085 -0.09145 0.09202 24 1PZ 0.03043 -0.00964 0.08722 -0.00093 0.17902 25 7 C 1S 0.05296 0.02351 0.01195 0.03742 0.03082 26 1PX 0.18511 -0.12698 0.20308 -0.07022 -0.06654 27 1PY 0.01372 -0.05514 0.09448 0.42036 -0.23918 28 1PZ -0.05416 -0.10500 0.11683 -0.28126 0.17067 29 8 C 1S 0.05296 -0.02351 0.01195 -0.03742 0.03082 30 1PX 0.18511 0.12698 0.20308 0.07022 -0.06654 31 1PY -0.01372 -0.05514 -0.09448 0.42035 0.23918 32 1PZ -0.05416 0.10500 0.11683 0.28126 0.17067 33 9 H 1S -0.04901 0.29413 -0.03142 -0.09093 -0.09255 34 10 H 1S -0.09845 0.16703 -0.12990 0.09926 0.12598 35 11 H 1S -0.09845 -0.16703 -0.12990 -0.09926 0.12598 36 12 H 1S -0.04901 -0.29413 -0.03142 0.09093 -0.09255 37 13 H 1S -0.04726 0.10692 -0.12571 0.26478 -0.10455 38 14 H 1S -0.04726 -0.10692 -0.12571 -0.26478 -0.10455 39 15 H 1S -0.00564 -0.03560 -0.06106 0.31147 0.21915 40 16 H 1S -0.00564 0.03560 -0.06106 -0.31147 0.21915 41 17 O 1S -0.23883 0.00000 0.22795 0.00000 0.03849 42 1PX -0.35536 0.00000 0.00626 0.00000 -0.10507 43 1PY 0.00000 0.12181 0.00000 0.05750 0.00000 44 1PZ -0.23633 0.00000 0.42049 0.00000 0.15289 45 18 O 1S 0.08203 0.00000 -0.23871 0.00000 -0.06655 46 1PX -0.32915 0.00000 0.39116 0.00000 0.04165 47 1PY 0.00000 0.10449 0.00000 0.01940 0.00000 48 1PZ 0.29998 0.00000 0.13824 0.00000 0.18710 49 19 S 1S -0.07985 0.00000 -0.00592 0.00000 -0.03610 50 1PX -0.13671 0.00000 -0.19352 0.00000 -0.12168 51 1PY 0.00000 0.11494 0.00000 0.03317 0.00000 52 1PZ 0.35750 0.00000 -0.17308 0.00000 0.03174 53 1D 0 0.01782 0.00000 -0.05810 0.00000 -0.03503 54 1D+1 -0.07112 0.00000 -0.00339 0.00000 -0.03544 55 1D-1 0.00000 0.01123 0.00000 0.01414 0.00000 56 1D+2 -0.01188 0.00000 0.03434 0.00000 0.00833 57 1D-2 0.00000 -0.00573 0.00000 -0.00166 0.00000 21 22 23 24 25 O O O O O Eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 1 1 C 1S -0.02590 -0.06080 0.00374 -0.00076 -0.00922 2 1PX -0.06100 -0.29147 -0.08223 -0.02091 0.02607 3 1PY 0.00744 0.03718 0.33874 -0.00026 -0.05383 4 1PZ 0.22924 -0.04417 -0.04625 -0.00064 0.01136 5 2 C 1S -0.02590 0.06080 0.00374 0.00076 -0.00922 6 1PX -0.06100 0.29147 -0.08223 0.02091 0.02607 7 1PY -0.00744 0.03718 -0.33874 -0.00026 0.05383 8 1PZ 0.22924 0.04417 -0.04625 0.00064 0.01136 9 3 C 1S 0.03688 -0.00582 -0.01249 0.00290 0.00777 10 1PX -0.22168 -0.27666 0.10203 -0.01602 -0.02181 11 1PY 0.09070 -0.03119 0.30167 -0.00350 -0.04243 12 1PZ 0.23218 -0.20652 -0.03777 -0.01217 -0.01336 13 4 C 1S -0.00306 0.03519 0.01616 0.00065 -0.00416 14 1PX -0.11453 0.30844 0.00338 0.01386 0.01279 15 1PY -0.16576 0.00002 -0.31148 -0.00096 0.03731 16 1PZ 0.31091 0.11395 -0.12532 0.00540 0.00463 17 5 C 1S -0.00306 -0.03519 0.01616 -0.00065 -0.00416 18 1PX -0.11453 -0.30844 0.00338 -0.01386 0.01279 19 1PY 0.16576 0.00002 0.31148 -0.00096 -0.03731 20 1PZ 0.31091 -0.11395 -0.12532 -0.00540 0.00463 21 6 C 1S 0.03688 0.00582 -0.01249 -0.00290 0.00777 22 1PX -0.22168 0.27666 0.10203 0.01602 -0.02181 23 1PY -0.09070 -0.03119 -0.30167 -0.00350 0.04243 24 1PZ 0.23218 0.20652 -0.03777 0.01217 -0.01336 25 7 C 1S 0.00538 0.05499 -0.02254 -0.00110 0.00969 26 1PX -0.14526 0.17784 -0.07006 0.01941 -0.01392 27 1PY 0.15564 0.02477 -0.14072 -0.00680 0.03843 28 1PZ -0.03701 0.21136 0.09789 0.02693 -0.04441 29 8 C 1S 0.00538 -0.05499 -0.02254 0.00110 0.00969 30 1PX -0.14526 -0.17784 -0.07006 -0.01941 -0.01392 31 1PY -0.15564 0.02477 0.14072 -0.00680 -0.03843 32 1PZ -0.03701 -0.21136 0.09789 -0.02693 -0.04441 33 9 H 1S 0.09291 -0.02488 0.25314 -0.00105 -0.03283 34 10 H 1S -0.03901 0.25912 -0.15413 0.01147 0.02335 35 11 H 1S -0.03901 -0.25912 -0.15413 -0.01147 0.02335 36 12 H 1S 0.09291 0.02488 0.25314 0.00105 -0.03283 37 13 H 1S 0.13335 -0.16217 -0.08041 -0.02151 0.03908 38 14 H 1S 0.13335 0.16217 -0.08041 0.02151 0.03908 39 15 H 1S -0.10404 -0.03438 0.13354 -0.00766 -0.03321 40 16 H 1S -0.10404 0.03438 0.13354 0.00766 -0.03321 41 17 O 1S -0.01529 0.00000 0.00788 0.00000 0.00273 42 1PX -0.28566 0.00000 0.09011 0.00000 0.67391 43 1PY 0.00000 -0.01623 0.00000 0.69066 0.00000 44 1PZ 0.10539 0.00000 0.03723 0.00000 -0.03327 45 18 O 1S -0.00369 0.00000 -0.00151 0.00000 0.00019 46 1PX -0.17220 0.00000 -0.02573 0.00000 -0.12476 47 1PY 0.00000 0.07665 0.00000 -0.68968 0.00000 48 1PZ 0.24070 0.00000 0.12170 0.00000 0.67311 49 19 S 1S -0.04488 0.00000 0.00816 0.00000 0.00141 50 1PX -0.10894 0.00000 0.00853 0.00000 0.05769 51 1PY 0.00000 0.00720 0.00000 0.00352 0.00000 52 1PZ 0.10283 0.00000 0.00286 0.00000 0.05929 53 1D 0 -0.01204 0.00000 -0.03738 0.00000 -0.16679 54 1D+1 -0.09911 0.00000 -0.00903 0.00000 0.02132 55 1D-1 0.00000 -0.00735 0.00000 0.15290 0.00000 56 1D+2 -0.01612 0.00000 0.01236 0.00000 0.09581 57 1D-2 0.00000 -0.01769 0.00000 0.13478 0.00000 26 27 28 29 30 O O O O V Eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 -0.05484 1 1 C 1S 0.03434 -0.00262 0.00006 0.00333 -0.01025 2 1PX 0.05852 0.07370 0.14567 -0.03929 0.09480 3 1PY 0.06603 -0.02963 -0.01691 0.03523 -0.04232 4 1PZ -0.25354 -0.30564 -0.29648 0.14501 -0.21131 5 2 C 1S 0.03434 0.00262 0.00006 -0.00333 -0.01025 6 1PX 0.05852 -0.07370 0.14566 0.03933 0.09480 7 1PY -0.06603 -0.02963 0.01690 0.03523 0.04232 8 1PZ -0.25354 0.30564 -0.29644 -0.14510 -0.21131 9 3 C 1S -0.01971 0.02339 -0.00391 -0.01433 0.01626 10 1PX -0.04171 -0.25354 0.00081 -0.13515 0.09942 11 1PY 0.04527 -0.01556 -0.00494 -0.00065 -0.01062 12 1PZ 0.20293 0.35520 0.00409 0.34334 -0.25820 13 4 C 1S 0.00801 -0.00256 0.00130 0.00411 -0.00079 14 1PX -0.18949 -0.06964 -0.09092 -0.14140 -0.11323 15 1PY -0.03136 -0.00599 0.00361 0.00338 0.00020 16 1PZ 0.33511 0.24890 0.18165 0.25650 0.23667 17 5 C 1S 0.00801 0.00256 0.00130 -0.00411 -0.00079 18 1PX -0.18949 0.06964 -0.09096 0.14137 -0.11323 19 1PY 0.03136 -0.00599 -0.00361 0.00338 -0.00020 20 1PZ 0.33511 -0.24890 0.18172 -0.25645 0.23667 21 6 C 1S -0.01971 -0.02339 -0.00391 0.01433 0.01626 22 1PX -0.04171 0.25354 0.00078 0.13515 0.09942 23 1PY -0.04527 -0.01556 0.00494 -0.00065 0.01062 24 1PZ 0.20293 -0.35520 0.00419 -0.34334 -0.25820 25 7 C 1S -0.02216 -0.02709 -0.03159 0.04656 0.05737 26 1PX 0.15798 0.22104 0.04132 -0.24912 -0.24844 27 1PY -0.14374 -0.15086 -0.05010 0.16562 0.15647 28 1PZ -0.20676 -0.20765 0.01443 0.35943 0.37181 29 8 C 1S -0.02216 0.02709 -0.03158 -0.04657 0.05737 30 1PX 0.15798 -0.22104 0.04125 0.24913 -0.24844 31 1PY 0.14375 -0.15086 0.05005 0.16564 -0.15647 32 1PZ -0.20676 0.20765 0.01453 -0.35942 0.37181 33 9 H 1S 0.03225 0.00233 -0.00580 -0.00668 -0.00801 34 10 H 1S -0.02713 0.03479 0.00057 -0.00972 0.00463 35 11 H 1S -0.02713 -0.03479 0.00057 0.00972 0.00463 36 12 H 1S 0.03225 -0.00233 -0.00581 0.00667 -0.00801 37 13 H 1S -0.01923 -0.05167 -0.07485 -0.00889 -0.02814 38 14 H 1S -0.01923 0.05167 -0.07485 0.00887 -0.02814 39 15 H 1S 0.05552 -0.05127 0.02937 0.02391 -0.00625 40 16 H 1S 0.05552 0.05127 0.02937 -0.02390 -0.00625 41 17 O 1S -0.02698 0.00000 0.01060 0.00000 0.03773 42 1PX 0.22253 0.00000 -0.02854 0.00000 -0.09736 43 1PY 0.00000 -0.13890 -0.00002 0.15896 0.00000 44 1PZ -0.26970 0.00000 0.38904 0.00005 -0.16572 45 18 O 1S -0.02187 0.00000 0.00920 0.00000 0.03315 46 1PX 0.27469 0.00000 -0.40249 -0.00006 0.12612 47 1PY 0.00000 -0.13779 -0.00002 0.16352 0.00000 48 1PZ -0.14443 0.00000 -0.01089 0.00000 0.12536 49 19 S 1S -0.12993 0.00000 0.45054 0.00006 -0.23692 50 1PX -0.05603 0.00000 0.21463 0.00003 0.02710 51 1PY 0.00000 0.01001 0.00001 -0.09386 0.00000 52 1PZ 0.06022 0.00000 -0.19499 -0.00003 -0.03546 53 1D 0 0.04754 0.00000 -0.09508 -0.00001 0.05447 54 1D+1 0.16539 0.00000 -0.22271 -0.00003 0.06240 55 1D-1 0.00000 -0.03086 -0.00001 0.04146 0.00000 56 1D+2 0.05543 0.00000 -0.12035 -0.00002 0.06335 57 1D-2 0.00000 0.03307 0.00001 -0.04701 0.00000 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01625 0.02778 0.04674 0.08205 1 1 C 1S -0.01388 -0.00152 0.03692 -0.02088 -0.04603 2 1PX -0.13835 0.11343 0.12093 -0.01081 -0.14607 3 1PY 0.00983 -0.02561 0.01105 0.01835 -0.00899 4 1PZ 0.29242 -0.27439 -0.29233 0.09766 0.36836 5 2 C 1S 0.01388 -0.00152 -0.03692 -0.02088 0.04603 6 1PX 0.13835 0.11343 -0.12093 -0.01081 0.14607 7 1PY 0.00983 0.02561 0.01105 -0.01835 -0.00899 8 1PZ -0.29242 -0.27439 0.29233 0.09766 -0.36836 9 3 C 1S -0.00579 0.01215 -0.00131 -0.00655 -0.00217 10 1PX 0.01776 -0.23080 -0.07663 0.04282 -0.16713 11 1PY 0.00426 -0.01302 -0.00100 0.00364 -0.00297 12 1PZ -0.01732 0.42827 0.15887 -0.06116 0.33690 13 4 C 1S -0.00046 0.00112 0.00228 -0.00273 0.00481 14 1PX -0.09270 0.12889 0.17134 -0.01232 0.16546 15 1PY 0.00201 0.00379 -0.00091 -0.00228 -0.00070 16 1PZ 0.18839 -0.27245 -0.35484 0.03462 -0.34873 17 5 C 1S 0.00046 0.00112 -0.00228 -0.00273 -0.00481 18 1PX 0.09270 0.12889 -0.17134 -0.01232 -0.16546 19 1PY 0.00201 -0.00379 -0.00091 0.00228 -0.00070 20 1PZ -0.18839 -0.27245 0.35484 0.03462 0.34873 21 6 C 1S 0.00579 0.01215 0.00131 -0.00655 0.00217 22 1PX -0.01776 -0.23080 0.07663 0.04282 0.16713 23 1PY 0.00426 0.01302 -0.00100 -0.00364 -0.00296 24 1PZ 0.01732 0.42827 -0.15887 -0.06116 -0.33690 25 7 C 1S 0.01962 0.01421 0.04163 -0.03927 -0.01330 26 1PX 0.01020 -0.11347 -0.17559 0.13016 0.12941 27 1PY 0.00005 0.06185 0.09801 -0.07667 -0.06372 28 1PZ -0.02709 0.15828 0.23379 -0.16130 -0.14320 29 8 C 1S -0.01962 0.01421 -0.04163 -0.03927 0.01330 30 1PX -0.01020 -0.11347 0.17559 0.13016 -0.12941 31 1PY 0.00005 -0.06185 0.09801 0.07667 -0.06372 32 1PZ 0.02709 0.15828 -0.23379 -0.16130 0.14320 33 9 H 1S 0.00001 -0.00500 -0.00344 0.00286 0.00644 34 10 H 1S -0.00128 0.00439 -0.00142 -0.00207 -0.00115 35 11 H 1S 0.00128 0.00439 0.00142 -0.00207 0.00115 36 12 H 1S -0.00001 -0.00500 0.00344 0.00286 -0.00644 37 13 H 1S 0.05318 -0.03365 -0.02458 -0.01908 0.04234 38 14 H 1S -0.05318 -0.03365 0.02458 -0.01908 -0.04234 39 15 H 1S 0.00104 0.00794 -0.02050 0.01285 0.02487 40 16 H 1S -0.00104 0.00794 0.02050 0.01285 -0.02487 41 17 O 1S 0.00000 0.04128 0.00000 0.09874 0.00000 42 1PX 0.00000 -0.09637 0.00000 -0.34137 0.00000 43 1PY -0.34598 0.00000 -0.18340 0.00000 0.03900 44 1PZ 0.00000 -0.09847 0.00000 -0.13597 0.00000 45 18 O 1S 0.00000 0.02733 0.00000 0.10844 0.00000 46 1PX 0.00000 0.05012 0.00000 0.11587 0.00000 47 1PY -0.34263 0.00000 -0.18033 0.00000 0.03692 48 1PZ 0.00000 0.11558 0.00000 0.34714 0.00000 49 19 S 1S 0.00000 -0.10420 0.00000 -0.11252 0.00000 50 1PX 0.00000 0.10449 0.00000 0.55368 0.00000 51 1PY 0.66981 0.00000 0.40234 0.00000 -0.09886 52 1PZ 0.00000 -0.12911 0.00000 -0.46796 0.00000 53 1D 0 0.00000 0.04580 0.00000 0.08760 0.00000 54 1D+1 0.00000 0.02791 0.00000 0.06160 0.00000 55 1D-1 -0.05782 0.00000 -0.01026 0.00000 -0.00809 56 1D+2 0.00000 0.04056 0.00000 0.15223 0.00000 57 1D-2 0.05856 0.00000 0.01472 0.00000 0.00334 36 37 38 39 40 V V V V V Eigenvalues -- 0.10204 0.13077 0.13407 0.14856 0.15966 1 1 C 1S -0.01911 0.08186 0.11452 0.39543 0.19894 2 1PX 0.00503 -0.07296 0.38784 0.14484 0.19353 3 1PY 0.00450 0.52267 -0.09132 0.25575 -0.12894 4 1PZ -0.02936 -0.03272 0.15503 0.09893 0.09966 5 2 C 1S -0.01911 -0.08186 0.11452 -0.39543 -0.19894 6 1PX 0.00503 0.07296 0.38784 -0.14484 -0.19353 7 1PY -0.00450 0.52267 0.09132 0.25575 -0.12894 8 1PZ -0.02937 0.03272 0.15503 -0.09893 -0.09966 9 3 C 1S 0.01176 -0.08326 -0.15395 0.12642 0.13912 10 1PX -0.02288 0.08227 0.34111 -0.16256 -0.31655 11 1PY -0.00962 0.18503 0.13220 -0.12819 -0.00488 12 1PZ 0.00395 0.05073 0.18532 -0.07700 -0.15716 13 4 C 1S -0.00198 -0.05728 -0.01029 0.17811 -0.15407 14 1PX 0.00161 -0.02048 0.12741 -0.03421 -0.11132 15 1PY 0.00008 0.25591 -0.02785 -0.35110 0.41069 16 1PZ -0.00724 -0.01746 0.05441 -0.01791 -0.05242 17 5 C 1S -0.00198 0.05728 -0.01029 -0.17811 0.15407 18 1PX 0.00161 0.02048 0.12741 0.03421 0.11132 19 1PY -0.00008 0.25591 0.02785 -0.35110 0.41069 20 1PZ -0.00724 0.01746 0.05441 0.01791 0.05242 21 6 C 1S 0.01176 0.08326 -0.15395 -0.12642 -0.13912 22 1PX -0.02288 -0.08227 0.34111 0.16256 0.31655 23 1PY 0.00962 0.18503 -0.13220 -0.12819 -0.00488 24 1PZ 0.00395 -0.05073 0.18532 0.07700 0.15716 25 7 C 1S 0.01706 0.03399 0.08902 -0.07887 -0.04559 26 1PX -0.03082 0.09039 0.15595 -0.01994 -0.00837 27 1PY 0.01361 0.10452 0.05629 0.00237 -0.05251 28 1PZ -0.00661 -0.05422 0.11306 -0.03091 0.04321 29 8 C 1S 0.01706 -0.03399 0.08902 0.07887 0.04559 30 1PX -0.03082 -0.09039 0.15595 0.01994 0.00837 31 1PY -0.01361 0.10452 -0.05629 0.00237 -0.05251 32 1PZ -0.00661 0.05422 0.11306 0.03091 -0.04321 33 9 H 1S 0.00009 -0.18489 0.00208 0.03178 -0.14754 34 10 H 1S 0.00613 -0.07826 -0.15393 0.07874 0.05767 35 11 H 1S 0.00613 0.07826 -0.15393 -0.07874 -0.05767 36 12 H 1S 0.00009 0.18489 0.00208 -0.03178 0.14754 37 13 H 1S -0.00241 -0.07998 0.13069 0.03385 0.10496 38 14 H 1S -0.00241 0.07998 0.13069 -0.03385 -0.10496 39 15 H 1S -0.00492 -0.15414 -0.04797 -0.10117 0.04121 40 16 H 1S -0.00492 0.15414 -0.04797 0.10117 -0.04121 41 17 O 1S -0.18065 0.00000 -0.00799 0.00000 0.00000 42 1PX -0.07628 0.00000 0.00047 0.00000 0.00000 43 1PY 0.00000 0.00356 0.00000 0.00154 -0.00078 44 1PZ 0.33920 0.00000 0.01153 0.00000 0.00000 45 18 O 1S 0.17990 0.00000 0.00640 0.00000 0.00000 46 1PX 0.34481 0.00000 0.01373 0.00000 0.00000 47 1PY 0.00000 0.00150 0.00000 0.00288 0.00097 48 1PZ -0.03854 0.00000 -0.00096 0.00000 0.00000 49 19 S 1S -0.00216 0.00000 -0.00288 0.00000 0.00000 50 1PX 0.49658 0.00000 0.01439 0.00000 0.00000 51 1PY 0.00000 -0.01027 0.00000 -0.00649 0.00182 52 1PZ 0.57200 0.00000 0.03018 0.00000 0.00000 53 1D 0 -0.29058 0.00000 -0.01227 0.00000 0.00000 54 1D+1 0.03673 0.00000 0.00267 0.00000 0.00000 55 1D-1 0.00000 -0.00270 0.00000 -0.00308 -0.00046 56 1D+2 0.16402 0.00000 0.00192 0.00000 0.00000 57 1D-2 0.00000 -0.00135 0.00000 0.00240 0.00191 41 42 43 44 45 V V V V V Eigenvalues -- 0.16994 0.17580 0.18357 0.19662 0.19752 1 1 C 1S 0.31562 -0.27494 0.10416 -0.07054 -0.08014 2 1PX -0.11654 0.34565 -0.15937 -0.10601 0.15529 3 1PY -0.21901 0.05402 -0.08095 0.06838 0.08400 4 1PZ -0.02567 0.09475 -0.05139 -0.07890 0.04220 5 2 C 1S 0.31562 0.27494 0.10416 -0.07054 0.08014 6 1PX -0.11654 -0.34565 -0.15937 -0.10601 -0.15529 7 1PY 0.21901 0.05402 0.08095 -0.06838 0.08401 8 1PZ -0.02567 -0.09475 -0.05139 -0.07890 -0.04220 9 3 C 1S -0.17031 -0.11259 0.26930 0.11833 0.24107 10 1PX -0.00627 -0.12148 0.17260 0.02276 0.22647 11 1PY 0.22450 0.02973 -0.12060 -0.19758 -0.13351 12 1PZ -0.00433 -0.07736 0.07873 0.01265 0.10432 13 4 C 1S 0.15740 0.20297 -0.04219 -0.11977 -0.39771 14 1PX -0.12779 -0.11919 0.35364 0.08602 0.09498 15 1PY 0.09345 -0.02634 -0.03835 -0.07290 -0.09683 16 1PZ -0.06101 -0.04756 0.17200 0.04032 0.04422 17 5 C 1S 0.15740 -0.20297 -0.04219 -0.11977 0.39771 18 1PX -0.12779 0.11919 0.35364 0.08602 -0.09498 19 1PY -0.09345 -0.02634 0.03835 0.07290 -0.09683 20 1PZ -0.06101 0.04756 0.17200 0.04031 -0.04422 21 6 C 1S -0.17031 0.11259 0.26930 0.11833 -0.24107 22 1PX -0.00627 0.12148 0.17260 0.02276 -0.22647 23 1PY -0.22450 0.02973 0.12060 0.19758 -0.13351 24 1PZ -0.00433 0.07736 0.07874 0.01265 -0.10432 25 7 C 1S -0.20008 0.20488 -0.04019 -0.06920 0.00443 26 1PX -0.22149 0.31286 -0.19131 0.15856 0.17223 27 1PY -0.26117 0.18529 -0.05492 -0.28348 0.06640 28 1PZ 0.00733 0.11722 -0.11058 0.24039 0.09934 29 8 C 1S -0.20008 -0.20488 -0.04019 -0.06920 -0.00443 30 1PX -0.22149 -0.31286 -0.19131 0.15855 -0.17223 31 1PY 0.26117 0.18529 0.05492 0.28348 0.06639 32 1PZ 0.00733 -0.11721 -0.11058 0.24039 -0.09934 33 9 H 1S -0.09701 0.06955 -0.09159 0.09925 -0.05845 34 10 H 1S -0.04698 -0.04617 -0.30181 0.04193 0.26640 35 11 H 1S -0.04698 0.04617 -0.30181 0.04193 -0.26640 36 12 H 1S -0.09701 -0.06955 -0.09159 0.09925 0.05845 37 13 H 1S 0.12316 0.06950 -0.14353 0.37750 0.15513 38 14 H 1S 0.12316 -0.06950 -0.14353 0.37749 -0.15513 39 15 H 1S -0.14049 -0.02179 -0.00206 -0.26063 -0.03968 40 16 H 1S -0.14049 0.02179 -0.00206 -0.26063 0.03969 41 17 O 1S -0.00148 0.00000 0.00145 -0.00100 0.00000 42 1PX -0.01284 0.00000 -0.00125 -0.00737 0.00000 43 1PY 0.00000 -0.00443 0.00000 0.00000 0.00034 44 1PZ 0.00985 0.00000 -0.00031 0.00511 0.00000 45 18 O 1S 0.00597 0.00000 0.00008 0.00071 0.00000 46 1PX 0.00075 0.00000 -0.00131 -0.00510 0.00000 47 1PY 0.00000 -0.00694 0.00000 0.00000 0.00007 48 1PZ 0.01418 0.00000 -0.00003 0.01051 0.00000 49 19 S 1S 0.00783 0.00000 0.00387 0.00289 0.00000 50 1PX 0.04014 0.00000 0.00359 0.01737 0.00000 51 1PY 0.00000 0.01345 0.00000 0.00000 0.00171 52 1PZ -0.01009 0.00000 -0.00861 -0.00378 0.00000 53 1D 0 -0.00641 0.00000 0.00068 -0.00455 0.00000 54 1D+1 0.01542 0.00000 0.00240 0.01282 0.00000 55 1D-1 0.00000 0.00384 0.00000 0.00000 0.00022 56 1D+2 0.00087 0.00000 -0.00185 0.00237 0.00000 57 1D-2 0.00000 -0.00899 0.00000 0.00000 -0.00265 46 47 48 49 50 V V V V V Eigenvalues -- 0.20191 0.20424 0.20817 0.21388 0.21510 1 1 C 1S -0.03502 0.12519 0.04653 -0.01196 0.10077 2 1PX 0.05239 -0.00721 -0.06682 -0.03420 -0.02885 3 1PY -0.14210 -0.12583 -0.08063 0.08562 -0.08346 4 1PZ 0.07372 0.01476 -0.02617 -0.01999 -0.00266 5 2 C 1S 0.03502 0.12519 0.04653 0.01196 0.10077 6 1PX -0.05239 -0.00721 -0.06682 0.03420 -0.02885 7 1PY -0.14210 0.12583 0.08062 0.08562 0.08347 8 1PZ -0.07372 0.01476 -0.02617 0.01999 -0.00265 9 3 C 1S -0.01538 -0.21954 -0.09684 -0.10856 0.17358 10 1PX -0.03864 0.13506 0.00463 -0.01384 0.20308 11 1PY -0.09056 -0.28296 -0.14857 0.11804 0.10008 12 1PZ -0.01049 0.06280 -0.00162 -0.00688 0.09848 13 4 C 1S -0.10935 -0.13541 0.04496 -0.07841 -0.30769 14 1PX -0.08391 -0.04258 0.04696 -0.32618 -0.08463 15 1PY 0.03305 -0.06836 0.04906 -0.10392 -0.24737 16 1PZ -0.04404 -0.02114 0.02393 -0.15800 -0.04253 17 5 C 1S 0.10935 -0.13541 0.04496 0.07841 -0.30768 18 1PX 0.08391 -0.04258 0.04696 0.32618 -0.08463 19 1PY 0.03305 0.06836 -0.04906 -0.10393 0.24738 20 1PZ 0.04404 -0.02114 0.02393 0.15800 -0.04253 21 6 C 1S 0.01538 -0.21954 -0.09684 0.10856 0.17360 22 1PX 0.03864 0.13506 0.00463 0.01384 0.20308 23 1PY -0.09056 0.28296 0.14857 0.11804 -0.10010 24 1PZ 0.01049 0.06280 -0.00162 0.00688 0.09848 25 7 C 1S 0.01091 0.07102 -0.37420 0.21590 -0.13656 26 1PX -0.12410 -0.16915 0.05378 -0.06349 -0.04482 27 1PY 0.32354 -0.05431 0.18502 -0.15571 0.04468 28 1PZ -0.23207 -0.10050 0.03628 -0.03105 -0.02187 29 8 C 1S -0.01091 0.07102 -0.37420 -0.21591 -0.13655 30 1PX 0.12410 -0.16915 0.05378 0.06349 -0.04482 31 1PY 0.32354 0.05431 -0.18502 -0.15571 -0.04468 32 1PZ 0.23207 -0.10050 0.03628 0.03105 -0.02188 33 9 H 1S 0.09848 0.42362 0.18725 -0.03849 -0.20927 34 10 H 1S 0.14491 0.15612 -0.09308 0.36947 0.37212 35 11 H 1S -0.14491 0.15612 -0.09308 -0.36947 0.37212 36 12 H 1S -0.09848 0.42362 0.18725 0.03849 -0.20930 37 13 H 1S -0.34957 -0.17792 0.23276 -0.16709 0.03686 38 14 H 1S 0.34957 -0.17792 0.23276 0.16710 0.03685 39 15 H 1S -0.33361 -0.10119 0.41324 0.27366 0.13897 40 16 H 1S 0.33361 -0.10119 0.41324 -0.27366 0.13897 41 17 O 1S 0.00000 0.00161 -0.00451 0.00000 -0.00142 42 1PX 0.00000 -0.00106 -0.00113 0.00000 -0.00074 43 1PY -0.00247 0.00000 0.00000 -0.00335 0.00000 44 1PZ 0.00000 -0.00203 0.00944 0.00000 0.00413 45 18 O 1S 0.00000 0.00052 0.00182 0.00000 0.00089 46 1PX 0.00000 0.00111 -0.00051 0.00000 -0.00059 47 1PY -0.00392 0.00000 0.00000 -0.00520 0.00000 48 1PZ 0.00000 -0.00054 0.00395 0.00000 0.00161 49 19 S 1S 0.00000 0.00304 -0.00415 0.00000 0.00091 50 1PX 0.00000 0.00197 0.00992 0.00000 0.00625 51 1PY 0.00315 0.00000 0.00000 0.00606 0.00000 52 1PZ 0.00000 -0.00790 0.01472 0.00000 0.00280 53 1D 0 0.00000 -0.00013 0.00086 0.00000 -0.00030 54 1D+1 0.00000 0.00437 -0.00581 0.00000 0.00056 55 1D-1 0.00974 0.00000 0.00000 -0.00027 0.00000 56 1D+2 0.00000 -0.00746 0.01509 0.00000 0.00345 57 1D-2 -0.00667 0.00000 0.00000 -0.00180 0.00000 51 52 53 54 55 V V V V V Eigenvalues -- 0.21532 0.22060 0.28953 0.29294 0.30123 1 1 C 1S 0.06945 -0.05590 -0.00445 -0.00259 0.00107 2 1PX -0.06082 -0.17479 0.00185 0.00492 0.00484 3 1PY 0.14489 -0.09906 0.00303 -0.00070 -0.00201 4 1PZ -0.03930 -0.08894 -0.00173 -0.00151 -0.00397 5 2 C 1S -0.06945 0.05590 -0.00445 0.00259 0.00107 6 1PX 0.06082 0.17479 0.00185 -0.00492 0.00484 7 1PY 0.14489 -0.09906 -0.00303 -0.00070 0.00201 8 1PZ 0.03930 0.08894 -0.00173 0.00151 -0.00397 9 3 C 1S -0.27977 -0.11717 0.00123 0.00084 -0.00123 10 1PX 0.00172 -0.02591 -0.00206 0.00037 0.00068 11 1PY -0.31621 0.19619 -0.00045 -0.00023 0.00060 12 1PZ -0.00223 -0.00946 -0.00120 0.00020 0.00130 13 4 C 1S -0.10771 0.04533 0.00048 -0.00030 -0.00005 14 1PX -0.06779 -0.23719 -0.00003 0.00046 -0.00021 15 1PY 0.18524 -0.07882 0.00046 -0.00025 -0.00007 16 1PZ -0.03290 -0.11559 0.00047 0.00012 -0.00015 17 5 C 1S 0.10773 -0.04533 0.00048 0.00030 -0.00005 18 1PX 0.06779 0.23719 -0.00003 -0.00046 -0.00021 19 1PY 0.18522 -0.07882 -0.00046 -0.00025 0.00007 20 1PZ 0.03291 0.11559 0.00047 -0.00012 -0.00015 21 6 C 1S 0.27976 0.11717 0.00123 -0.00084 -0.00123 22 1PX -0.00173 0.02591 -0.00206 -0.00037 0.00068 23 1PY -0.31621 0.19619 0.00045 -0.00023 -0.00060 24 1PZ 0.00223 0.00946 -0.00120 -0.00020 0.00130 25 7 C 1S -0.06184 -0.32437 0.00653 0.01679 0.00766 26 1PX 0.03673 0.06571 -0.00592 -0.02064 -0.00854 27 1PY -0.06334 0.07715 0.01966 0.02105 -0.00396 28 1PZ 0.05570 0.08737 0.00883 0.02268 0.00773 29 8 C 1S 0.06185 0.32438 0.00653 -0.01679 0.00766 30 1PX -0.03672 -0.06571 -0.00592 0.02064 -0.00854 31 1PY -0.06333 0.07716 -0.01966 0.02105 0.00396 32 1PZ -0.05570 -0.08737 0.00883 -0.02268 0.00773 33 9 H 1S 0.45846 -0.07104 -0.00022 -0.00060 0.00030 34 10 H 1S 0.05245 0.18908 -0.00038 -0.00002 0.00013 35 11 H 1S -0.05247 -0.18908 -0.00038 0.00002 0.00013 36 12 H 1S -0.45844 0.07104 -0.00022 0.00060 0.00030 37 13 H 1S 0.11747 0.29388 -0.00333 -0.00365 -0.00461 38 14 H 1S -0.11748 -0.29388 -0.00333 0.00365 -0.00461 39 15 H 1S 0.00542 -0.25939 0.00702 -0.00065 -0.00536 40 16 H 1S -0.00543 0.25939 0.00702 0.00065 -0.00536 41 17 O 1S 0.00000 0.00000 -0.05375 0.00000 -0.06400 42 1PX 0.00000 0.00000 -0.07969 0.00000 0.04719 43 1PY 0.00206 0.00641 0.00000 0.08158 0.00000 44 1PZ 0.00000 0.00000 0.18697 0.00000 0.16237 45 18 O 1S 0.00000 0.00000 -0.05796 0.00000 -0.06533 46 1PX 0.00000 0.00000 -0.20236 0.00000 -0.15792 47 1PY 0.00286 0.00923 0.00000 0.06881 0.00000 48 1PZ 0.00000 0.00000 0.04775 0.00000 -0.06919 49 19 S 1S 0.00000 0.00000 0.09609 0.00000 0.10052 50 1PX 0.00000 0.00000 -0.00785 0.00000 -0.06093 51 1PY -0.00442 -0.01174 0.00000 -0.03911 0.00000 52 1PZ 0.00000 0.00000 0.00186 0.00000 0.05301 53 1D 0 0.00000 0.00000 0.02918 0.00000 0.47304 54 1D+1 0.00000 0.00000 0.93841 0.00000 0.02378 55 1D-1 -0.00487 -0.00438 0.00000 -0.68767 0.00000 56 1D+2 0.00000 0.00000 -0.13102 0.00000 0.83172 57 1D-2 0.00383 0.00709 0.00000 0.71467 0.00000 56 57 V V Eigenvalues -- 0.30211 0.33742 1 1 C 1S -0.00028 -0.00060 2 1PX -0.00108 -0.00254 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00101 5 2 C 1S 0.00028 -0.00060 6 1PX 0.00108 -0.00254 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00024 0.00073 10 1PX -0.00003 -0.00015 11 1PY 0.00005 -0.00025 12 1PZ 0.00088 -0.00069 13 4 C 1S 0.00006 -0.00009 14 1PX -0.00013 0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00006 -0.00009 18 1PX 0.00013 0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00024 0.00073 22 1PX 0.00003 -0.00015 23 1PY 0.00005 0.00025 24 1PZ -0.00088 -0.00069 25 7 C 1S 0.00145 0.00004 26 1PX 0.00466 0.00153 27 1PY -0.00064 -0.00145 28 1PZ 0.00250 0.00087 29 8 C 1S -0.00145 0.00004 30 1PX -0.00466 0.00153 31 1PY -0.00064 0.00145 32 1PZ -0.00250 0.00087 33 9 H 1S 0.00006 -0.00026 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S -0.00006 -0.00026 37 13 H 1S -0.00210 -0.00007 38 14 H 1S 0.00210 -0.00007 39 15 H 1S 0.00083 -0.00068 40 16 H 1S -0.00083 -0.00068 41 17 O 1S 0.00000 -0.10004 42 1PX 0.00000 0.12660 43 1PY -0.14246 0.00000 44 1PZ 0.00000 0.18761 45 18 O 1S 0.00000 0.09604 46 1PX 0.00000 0.15993 47 1PY 0.14691 0.00000 48 1PZ 0.00000 0.14825 49 19 S 1S 0.00000 0.00307 50 1PX 0.00000 0.14525 51 1PY -0.00017 0.00000 52 1PZ 0.00000 0.16715 53 1D 0 0.00000 0.79014 54 1D+1 0.00000 -0.08604 55 1D-1 0.70420 0.00000 56 1D+2 0.00000 -0.44853 57 1D-2 0.67979 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08973 2 1PX 0.01976 0.94268 3 1PY 0.00769 -0.00490 0.95305 4 1PZ -0.01253 0.00566 0.00076 0.96333 5 2 C 1S 0.28035 0.01793 0.47536 -0.03281 1.08973 6 1PX 0.01793 0.14524 0.01545 -0.12168 0.01976 7 1PY -0.47536 -0.01545 -0.64836 0.03411 -0.00769 8 1PZ -0.03281 -0.12168 -0.03411 0.37735 -0.01253 9 3 C 1S -0.01022 -0.00392 -0.01297 0.00530 0.27606 10 1PX 0.01528 0.00686 0.02295 -0.00861 -0.37500 11 1PY 0.01951 -0.00840 0.02446 -0.01353 -0.24096 12 1PZ 0.01030 0.00368 0.01376 -0.00096 -0.20263 13 4 C 1S -0.02514 -0.01556 -0.00495 -0.00909 -0.00201 14 1PX 0.00452 -0.02546 0.00577 0.05900 0.01730 15 1PY 0.01514 0.01940 -0.01573 0.01172 -0.00028 16 1PZ 0.01568 0.05269 0.01250 -0.11654 0.00981 17 5 C 1S -0.00201 -0.00047 0.00201 -0.00401 -0.02514 18 1PX 0.01730 0.01559 -0.01982 0.00599 0.00452 19 1PY 0.00028 0.00730 0.00565 0.00396 -0.01514 20 1PZ 0.00981 -0.00241 -0.00879 0.01456 0.01568 21 6 C 1S 0.27606 0.36086 -0.21716 0.20105 -0.01022 22 1PX -0.37500 -0.32140 0.27357 -0.35494 0.01528 23 1PY 0.24096 0.27874 -0.07536 0.15614 -0.01951 24 1PZ -0.20263 -0.32406 0.14075 0.17912 0.01030 25 7 C 1S 0.31226 -0.42880 -0.23839 -0.07965 -0.01354 26 1PX 0.43252 -0.24987 -0.35916 -0.47740 -0.00956 27 1PY 0.24950 -0.38278 -0.03786 0.08140 -0.02612 28 1PZ 0.10426 -0.35222 -0.01686 0.54618 0.00334 29 8 C 1S -0.01354 -0.00171 -0.01525 0.01057 0.31226 30 1PX -0.00956 0.00645 -0.02866 -0.00537 0.43252 31 1PY 0.02612 0.01953 0.02544 -0.01094 -0.24950 32 1PZ 0.00334 -0.00391 0.00789 -0.00249 0.10426 33 9 H 1S 0.04039 0.00109 0.05943 -0.00653 -0.01544 34 10 H 1S 0.00624 0.00530 0.00059 0.00452 0.05083 35 11 H 1S 0.05083 0.05560 -0.03310 0.03254 0.00624 36 12 H 1S -0.01544 -0.02231 0.00120 -0.01322 0.04039 37 13 H 1S -0.00778 0.02189 0.01198 -0.02798 -0.01353 38 14 H 1S -0.01353 -0.01204 -0.01502 0.03083 -0.00778 39 15 H 1S 0.05028 0.00450 0.06753 -0.01674 -0.00524 40 16 H 1S -0.00524 0.01564 -0.00999 -0.00210 0.05028 41 17 O 1S 0.00028 -0.00681 0.00134 0.01031 0.00028 42 1PX -0.01238 0.02866 -0.00492 -0.03412 -0.01238 43 1PY 0.00417 -0.03524 0.00861 0.06997 -0.00417 44 1PZ -0.00415 0.04190 -0.01073 -0.07776 -0.00415 45 18 O 1S 0.00628 -0.01371 0.00272 0.01601 0.00628 46 1PX 0.01531 -0.04522 0.00948 0.07093 0.01531 47 1PY 0.00116 -0.03334 0.00949 0.06989 -0.00116 48 1PZ 0.00890 -0.03396 0.00855 0.04857 0.00890 49 19 S 1S -0.01456 0.07028 -0.01804 -0.13249 -0.01456 50 1PX 0.01360 -0.01577 0.00384 -0.00979 0.01360 51 1PY -0.00699 0.04482 -0.01229 -0.08888 0.00699 52 1PZ 0.00206 -0.00684 0.00324 0.02891 0.00206 53 1D 0 0.00010 -0.00921 0.00176 0.01912 0.00010 54 1D+1 0.00383 -0.01701 0.00489 0.03722 0.00383 55 1D-1 0.00132 -0.01279 0.00404 0.02435 -0.00132 56 1D+2 0.01007 -0.02868 0.00692 0.03666 0.01007 57 1D-2 -0.00312 0.01698 -0.00287 -0.02685 0.00312 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00490 0.95305 8 1PZ 0.00566 -0.00076 0.96333 9 3 C 1S 0.36086 0.21716 0.20105 1.11069 10 1PX -0.32140 -0.27357 -0.35494 -0.00597 0.98471 11 1PY -0.27874 -0.07536 -0.15614 0.06963 -0.00554 12 1PZ -0.32406 -0.14075 0.17912 0.00069 -0.01958 13 4 C 1S -0.00047 -0.00201 -0.00401 0.31333 0.38428 14 1PX 0.01559 0.01982 0.00599 -0.39823 -0.17885 15 1PY -0.00730 0.00565 -0.00396 0.24792 0.29284 16 1PZ -0.00241 0.00879 0.01456 -0.19379 -0.51146 17 5 C 1S -0.01556 0.00495 -0.00909 0.00185 -0.00236 18 1PX -0.02546 -0.00577 0.05900 0.00824 0.00698 19 1PY -0.01940 -0.01573 -0.01172 -0.00487 -0.02141 20 1PZ 0.05269 -0.01250 -0.11654 0.00070 0.00657 21 6 C 1S -0.00392 0.01297 0.00530 -0.02083 0.00141 22 1PX 0.00686 -0.02295 -0.00861 0.00141 -0.07160 23 1PY 0.00840 0.02446 0.01353 -0.01449 0.00296 24 1PZ 0.00368 -0.01376 -0.00096 0.00003 0.10608 25 7 C 1S -0.00171 0.01525 0.01057 0.01940 -0.02804 26 1PX 0.00645 0.02866 -0.00537 0.03149 -0.02322 27 1PY -0.01953 0.02544 0.01094 0.01341 -0.02640 28 1PZ -0.00391 -0.00789 -0.00249 -0.00476 -0.01728 29 8 C 1S -0.42880 0.23839 -0.07965 -0.01885 0.01372 30 1PX -0.24987 0.35916 -0.47740 -0.02539 0.01823 31 1PY 0.38278 -0.03786 -0.08140 -0.01369 -0.00582 32 1PZ -0.35222 0.01686 0.54618 -0.01009 0.01440 33 9 H 1S -0.02231 -0.00120 -0.01322 0.56942 -0.01403 34 10 H 1S 0.05560 0.03310 0.03254 -0.01937 -0.01059 35 11 H 1S 0.00530 -0.00059 0.00452 0.03965 0.04222 36 12 H 1S 0.00109 -0.05943 -0.00653 0.00815 -0.00129 37 13 H 1S -0.01204 0.01502 0.03083 0.00395 -0.00382 38 14 H 1S 0.02189 -0.01198 -0.02798 0.04777 -0.06165 39 15 H 1S 0.01564 0.00999 -0.00210 -0.01806 0.01893 40 16 H 1S 0.00450 -0.06753 -0.01674 -0.00635 0.00952 41 17 O 1S -0.00681 -0.00134 0.01031 0.00025 -0.00017 42 1PX 0.02866 0.00492 -0.03412 0.00072 0.00115 43 1PY 0.03524 0.00861 -0.06997 -0.00341 -0.00462 44 1PZ 0.04190 0.01073 -0.07776 0.00306 0.00619 45 18 O 1S -0.01371 -0.00272 0.01601 -0.00065 -0.00002 46 1PX -0.04522 -0.00948 0.07093 -0.00504 -0.00539 47 1PY 0.03334 0.00949 -0.06989 -0.00415 -0.00357 48 1PZ -0.03396 -0.00855 0.04857 0.00010 -0.00291 49 19 S 1S 0.07028 0.01804 -0.13249 0.00805 0.00825 50 1PX -0.01577 -0.00384 -0.00979 0.00449 0.00374 51 1PY -0.04482 -0.01229 0.08888 0.00626 0.00790 52 1PZ -0.00684 -0.00324 0.02891 -0.00561 -0.00301 53 1D 0 -0.00921 -0.00176 0.01912 -0.00001 -0.00237 54 1D+1 -0.01701 -0.00489 0.03722 -0.00254 -0.00371 55 1D-1 0.01279 0.00404 -0.02435 -0.00152 -0.00115 56 1D+2 -0.02868 -0.00692 0.03666 -0.00213 -0.00150 57 1D-2 -0.01698 -0.00287 0.02685 0.00095 0.00183 11 12 13 14 15 11 1PY 1.07192 12 1PZ -0.00464 1.00485 13 4 C 1S -0.26722 0.18315 1.10810 14 1PX 0.29512 -0.51103 0.05935 1.03477 15 1PY -0.07355 0.13767 0.02674 0.03376 0.99098 16 1PZ 0.13710 0.63695 0.02843 0.02423 0.01698 17 5 C 1S 0.01294 -0.00130 0.26772 -0.00948 -0.47846 18 1PX 0.00656 0.00220 -0.00948 0.14206 0.00095 19 1PY 0.02069 -0.00846 0.47846 -0.00095 -0.67067 20 1PZ 0.00616 0.00741 -0.00524 -0.11341 0.00173 21 6 C 1S 0.01449 0.00003 0.00185 0.00824 0.00487 22 1PX -0.00296 0.10608 -0.00236 0.00698 0.02141 23 1PY 0.00792 -0.00157 -0.01294 -0.00656 0.02069 24 1PZ 0.00157 -0.23768 -0.00130 0.00220 0.00846 25 7 C 1S -0.01743 -0.00334 0.00420 0.00092 -0.00003 26 1PX -0.02680 -0.05382 0.00628 -0.00356 -0.00248 27 1PY -0.00883 0.01538 0.00513 0.00217 -0.00208 28 1PZ 0.00471 0.05288 0.00195 0.00008 -0.00038 29 8 C 1S -0.00698 0.00859 0.02301 -0.01512 0.01549 30 1PX 0.01517 0.01723 0.02772 -0.07457 0.02150 31 1PY -0.00520 -0.00402 -0.00829 -0.01710 -0.00613 32 1PZ 0.00827 -0.00630 0.00535 0.06732 0.00294 33 9 H 1S 0.79722 -0.00136 -0.01629 0.01335 -0.00332 34 10 H 1S 0.01372 -0.00318 0.57105 0.63454 0.37243 35 11 H 1S -0.02948 0.01965 -0.01936 0.00214 0.02298 36 12 H 1S -0.00306 0.00018 0.04777 -0.00337 -0.07319 37 13 H 1S -0.00413 -0.00421 -0.00222 0.00726 0.00271 38 14 H 1S -0.02704 -0.00878 -0.00635 0.00436 -0.00363 39 15 H 1S 0.01236 0.00136 0.00447 -0.00692 0.00098 40 16 H 1S 0.00739 0.00217 -0.00125 -0.00192 -0.00139 41 17 O 1S 0.00025 0.00034 -0.00003 0.00207 -0.00006 42 1PX -0.00198 -0.00866 -0.00046 -0.00679 0.00017 43 1PY 0.00142 0.01913 0.00069 -0.01464 0.00058 44 1PZ -0.00320 -0.02506 -0.00010 -0.01806 0.00036 45 18 O 1S 0.00074 0.00313 0.00032 0.00221 -0.00002 46 1PX 0.00416 0.02902 0.00099 0.01577 -0.00009 47 1PY 0.00212 0.01980 0.00061 -0.01445 0.00084 48 1PZ 0.00118 0.00899 0.00017 0.00911 -0.00022 49 19 S 1S -0.00738 -0.04699 -0.00060 -0.02921 0.00067 50 1PX -0.00233 -0.01880 0.00044 -0.00750 0.00014 51 1PY -0.00273 -0.03577 -0.00094 0.01979 -0.00104 52 1PZ 0.00264 0.02127 0.00040 0.00669 0.00000 53 1D 0 0.00070 0.00642 -0.00010 0.00504 -0.00018 54 1D+1 0.00174 0.01540 0.00013 0.00881 -0.00006 55 1D-1 0.00053 0.00605 0.00027 -0.00453 0.00023 56 1D+2 0.00228 0.01203 0.00054 0.00686 -0.00011 57 1D-2 -0.00037 -0.00613 -0.00013 0.00470 -0.00014 16 17 18 19 20 16 1PZ 0.99167 17 5 C 1S -0.00524 1.10810 18 1PX -0.11341 0.05935 1.03477 19 1PY -0.00173 -0.02674 -0.03376 0.99098 20 1PZ 0.31948 0.02843 0.02423 -0.01698 0.99167 21 6 C 1S 0.00070 0.31333 -0.39823 -0.24792 -0.19379 22 1PX 0.00657 0.38428 -0.17885 -0.29284 -0.51146 23 1PY -0.00616 0.26722 -0.29512 -0.07355 -0.13710 24 1PZ 0.00741 0.18315 -0.51103 -0.13767 0.63695 25 7 C 1S -0.00617 0.02301 -0.01512 -0.01549 -0.03754 26 1PX 0.00632 0.02772 -0.07457 -0.02150 0.07730 27 1PY -0.01044 0.00829 0.01710 -0.00613 -0.06650 28 1PZ -0.00553 0.00535 0.06732 -0.00294 -0.15302 29 8 C 1S -0.03754 0.00420 0.00092 0.00003 -0.00617 30 1PX 0.07730 0.00628 -0.00356 0.00248 0.00632 31 1PY 0.06650 -0.00513 -0.00217 -0.00208 0.01044 32 1PZ -0.15302 0.00195 0.00008 0.00038 -0.00553 33 9 H 1S 0.00676 0.04777 -0.00337 0.07319 0.00015 34 10 H 1S 0.30814 -0.01936 0.00214 -0.02298 0.00106 35 11 H 1S 0.00106 0.57105 0.63454 -0.37243 0.30814 36 12 H 1S 0.00015 -0.01629 0.01335 0.00332 0.00676 37 13 H 1S -0.01307 -0.00635 0.00436 0.00363 0.01405 38 14 H 1S 0.01405 -0.00222 0.00726 -0.00271 -0.01307 39 15 H 1S 0.00052 -0.00125 -0.00192 0.00139 0.00724 40 16 H 1S 0.00724 0.00447 -0.00692 -0.00098 0.00052 41 17 O 1S -0.00436 -0.00003 0.00207 0.00006 -0.00436 42 1PX 0.01556 -0.00046 -0.00679 -0.00017 0.01556 43 1PY 0.02741 -0.00069 0.01464 0.00058 -0.02741 44 1PZ 0.03847 -0.00010 -0.01806 -0.00036 0.03847 45 18 O 1S -0.00570 0.00032 0.00221 0.00002 -0.00570 46 1PX -0.03577 0.00099 0.01577 0.00009 -0.03577 47 1PY 0.02674 -0.00061 0.01445 0.00084 -0.02674 48 1PZ -0.02008 0.00017 0.00911 0.00022 -0.02008 49 19 S 1S 0.06318 -0.00060 -0.02921 -0.00067 0.06318 50 1PX 0.01381 0.00044 -0.00750 -0.00014 0.01381 51 1PY -0.03586 0.00094 -0.01979 -0.00104 0.03586 52 1PZ -0.01489 0.00040 0.00669 0.00000 -0.01489 53 1D 0 -0.01027 -0.00010 0.00504 0.00018 -0.01027 54 1D+1 -0.01871 0.00013 0.00881 0.00006 -0.01871 55 1D-1 0.00840 -0.00027 0.00453 0.00023 -0.00840 56 1D+2 -0.01614 0.00054 0.00686 0.00011 -0.01614 57 1D-2 -0.00927 0.00013 -0.00470 -0.00014 0.00927 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX -0.00597 0.98471 23 1PY -0.06963 0.00554 1.07192 24 1PZ 0.00069 -0.01958 0.00464 1.00485 25 7 C 1S -0.01885 0.01372 0.00698 0.00859 1.13338 26 1PX -0.02539 0.01823 -0.01517 0.01723 -0.05873 27 1PY 0.01369 0.00582 -0.00520 0.00402 -0.02238 28 1PZ -0.01009 0.01440 -0.00827 -0.00630 -0.00429 29 8 C 1S 0.01940 -0.02804 0.01743 -0.00334 -0.02740 30 1PX 0.03149 -0.02322 0.02680 -0.05382 0.02956 31 1PY -0.01341 0.02640 -0.00883 -0.01538 0.02999 32 1PZ -0.00476 -0.01728 -0.00471 0.05288 -0.03009 33 9 H 1S 0.00815 -0.00129 0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 0.04222 0.02948 0.01965 0.00506 35 11 H 1S -0.01937 -0.01059 -0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 -0.01403 -0.79722 -0.00136 -0.01043 37 13 H 1S 0.04777 -0.06165 0.02704 -0.00878 0.55582 38 14 H 1S 0.00395 -0.00382 0.00413 -0.00421 0.00247 39 15 H 1S -0.00635 0.00952 -0.00739 0.00217 0.01075 40 16 H 1S -0.01806 0.01893 -0.01236 0.00136 0.54794 41 17 O 1S 0.00025 -0.00017 -0.00025 0.00034 0.00692 42 1PX 0.00072 0.00115 0.00198 -0.00866 -0.01723 43 1PY 0.00341 0.00462 0.00142 -0.01913 0.03521 44 1PZ 0.00306 0.00619 0.00320 -0.02506 0.00567 45 18 O 1S -0.00065 -0.00002 -0.00074 0.00313 0.00244 46 1PX -0.00504 -0.00539 -0.00416 0.02902 -0.01717 47 1PY 0.00415 0.00357 0.00212 -0.01980 0.03866 48 1PZ 0.00010 -0.00291 -0.00118 0.00899 0.02211 49 19 S 1S 0.00805 0.00825 0.00738 -0.04699 0.01965 50 1PX 0.00449 0.00374 0.00233 -0.01880 0.04653 51 1PY -0.00626 -0.00790 -0.00273 0.03577 -0.07763 52 1PZ -0.00561 -0.00301 -0.00264 0.02127 -0.04711 53 1D 0 -0.00001 -0.00237 -0.00070 0.00642 0.00118 54 1D+1 -0.00254 -0.00371 -0.00174 0.01540 -0.01413 55 1D-1 0.00152 0.00115 0.00053 -0.00605 0.01850 56 1D+2 -0.00213 -0.00150 -0.00228 0.01203 0.00042 57 1D-2 -0.00095 -0.00183 -0.00037 0.00613 -0.01905 26 27 28 29 30 26 1PX 1.05872 27 1PY -0.03755 1.13172 28 1PZ 0.01730 -0.03948 1.08882 29 8 C 1S 0.02956 -0.02999 -0.03009 1.13338 30 1PX -0.10365 0.06577 0.12682 -0.05873 1.05872 31 1PY -0.06577 0.04658 0.09634 0.02238 0.03755 32 1PZ 0.12682 -0.09634 -0.22581 -0.00429 0.01730 33 9 H 1S -0.01042 -0.00586 0.00196 -0.01043 -0.01274 34 10 H 1S 0.00820 0.00177 -0.00153 -0.00722 -0.01058 35 11 H 1S -0.01058 -0.00357 -0.00330 0.00506 0.00820 36 12 H 1S -0.01274 -0.00553 0.00573 -0.00701 -0.01042 37 13 H 1S -0.51506 0.28461 -0.54326 0.00247 -0.00428 38 14 H 1S -0.00428 0.01405 0.00303 0.55582 -0.51506 39 15 H 1S -0.01283 0.00985 0.00982 0.54794 -0.06036 40 16 H 1S -0.06036 -0.78895 0.18956 0.01075 -0.01283 41 17 O 1S -0.00654 0.00615 -0.00633 0.00692 -0.00654 42 1PX 0.00911 -0.01471 -0.00459 -0.01723 0.00911 43 1PY -0.06271 0.03792 0.07400 -0.03521 0.06271 44 1PZ -0.04628 0.03106 0.10270 0.00567 -0.04628 45 18 O 1S 0.00395 0.00213 0.00408 0.00244 0.00395 46 1PX 0.05709 -0.03394 -0.06270 -0.01717 0.05709 47 1PY -0.06330 0.03957 0.07027 -0.03866 0.06330 48 1PZ -0.00252 0.01057 -0.02374 0.02211 -0.00252 49 19 S 1S -0.10288 0.07513 0.17054 0.01965 -0.10288 50 1PX -0.06861 0.07581 0.12134 0.04653 -0.06861 51 1PY 0.14764 -0.09162 -0.17915 0.07763 -0.14764 52 1PZ 0.09059 -0.07774 -0.08660 -0.04711 0.09059 53 1D 0 0.00527 -0.00125 -0.03469 0.00118 0.00527 54 1D+1 0.04036 -0.03363 -0.05680 -0.01413 0.04036 55 1D-1 -0.03409 0.02358 0.03144 -0.01850 0.03409 56 1D+2 0.01968 -0.00084 -0.02286 0.00042 0.01968 57 1D-2 0.03008 -0.02439 -0.04097 0.01905 -0.03008 31 32 33 34 35 31 1PY 1.13172 32 1PZ 0.03948 1.08882 33 9 H 1S 0.00553 0.00573 0.84451 34 10 H 1S 0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S -0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S 0.00586 0.00196 0.01121 -0.01292 -0.01430 37 13 H 1S -0.01405 0.00303 -0.00253 0.00078 0.01016 38 14 H 1S -0.28461 -0.54326 0.00342 0.01016 0.00078 39 15 H 1S 0.78895 0.18956 0.01781 -0.00398 -0.00033 40 16 H 1S -0.00985 0.00982 0.00889 -0.00033 -0.00398 41 17 O 1S -0.00615 -0.00633 0.00039 -0.00005 -0.00005 42 1PX 0.01471 -0.00459 -0.00081 0.00068 0.00068 43 1PY 0.03792 -0.07400 -0.00075 -0.00094 0.00094 44 1PZ -0.03106 0.10270 -0.00214 0.00097 0.00097 45 18 O 1S -0.00213 0.00408 0.00048 -0.00029 -0.00029 46 1PX 0.03394 -0.06270 0.00175 -0.00153 -0.00153 47 1PY 0.03957 -0.07027 -0.00095 -0.00112 0.00112 48 1PZ -0.01057 -0.02374 0.00164 -0.00035 -0.00035 49 19 S 1S -0.07513 0.17054 -0.00318 0.00226 0.00226 50 1PX -0.07581 0.12134 0.00050 0.00054 0.00054 51 1PY -0.09162 0.17915 0.00169 0.00167 -0.00167 52 1PZ 0.07774 -0.08660 0.00022 -0.00089 -0.00089 53 1D 0 0.00125 -0.03469 0.00051 -0.00017 -0.00017 54 1D+1 0.03363 -0.05680 0.00086 -0.00054 -0.00054 55 1D-1 0.02358 -0.03144 -0.00043 -0.00033 0.00033 56 1D+2 0.00084 -0.02286 0.00119 -0.00076 -0.00076 57 1D-2 -0.02439 0.04097 0.00036 0.00019 -0.00019 36 37 38 39 40 36 12 H 1S 0.84451 37 13 H 1S 0.00342 0.82430 38 14 H 1S -0.00253 0.03622 0.82430 39 15 H 1S 0.00889 0.00040 0.01029 0.83411 40 16 H 1S 0.01781 0.01029 0.00040 0.00325 0.83411 41 17 O 1S 0.00039 0.01324 0.01324 -0.00181 -0.00181 42 1PX -0.00081 -0.01698 -0.01698 0.00365 0.00365 43 1PY 0.00075 0.01852 -0.01852 -0.00360 0.00360 44 1PZ -0.00214 -0.03155 -0.03155 0.00286 0.00286 45 18 O 1S 0.00048 0.00335 0.00335 0.00022 0.00022 46 1PX 0.00175 0.01415 0.01415 0.00224 0.00224 47 1PY 0.00095 0.01578 -0.01578 -0.00302 0.00302 48 1PZ 0.00164 0.01426 0.01426 -0.00523 -0.00523 49 19 S 1S -0.00318 -0.02239 -0.02239 0.00854 0.00854 50 1PX 0.00050 0.00138 0.00138 0.00118 0.00118 51 1PY -0.00169 -0.03520 0.03520 0.00880 -0.00880 52 1PZ 0.00022 -0.04015 -0.04015 0.00354 0.00354 53 1D 0 0.00051 0.02075 0.02075 -0.00542 -0.00542 54 1D+1 0.00086 0.00510 0.00510 0.00289 0.00289 55 1D-1 0.00043 0.01397 -0.01397 0.00124 -0.00124 56 1D+2 0.00119 0.00665 0.00665 -0.00529 -0.00529 57 1D-2 -0.00036 -0.00676 0.00676 -0.00040 0.00040 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.07790 1.66811 43 1PY 0.00000 0.00000 1.63619 44 1PZ 0.24878 -0.12502 0.00000 1.46481 45 18 O 1S 0.04359 0.08598 0.00000 -0.06965 1.87419 46 1PX 0.07828 0.10802 0.00000 -0.08405 -0.23529 47 1PY 0.00000 0.00000 -0.27575 0.00000 0.00000 48 1PZ -0.07545 0.25495 0.00000 0.13339 -0.10822 49 19 S 1S 0.07166 -0.13806 0.00000 -0.19794 0.07022 50 1PX 0.08030 0.44823 0.00000 -0.19007 -0.34378 51 1PY 0.00000 0.00000 0.62554 0.00000 0.00000 52 1PZ 0.35347 -0.31139 0.00000 -0.63391 -0.12018 53 1D 0 0.09138 -0.20537 0.00000 -0.21253 -0.00691 54 1D+1 0.08084 0.23488 0.00000 -0.30871 0.09596 55 1D-1 0.00000 0.00000 0.26989 0.00000 0.00000 56 1D+2 0.02392 0.16337 0.00000 -0.09412 0.08111 57 1D-2 0.00000 0.00000 0.12251 0.00000 0.00000 46 47 48 49 50 46 1PX 1.51516 47 1PY 0.00000 1.64442 48 1PZ -0.14690 0.00000 1.63912 49 19 S 1S 0.16752 0.00000 0.16501 1.80176 50 1PX -0.55720 0.00000 -0.42940 0.17360 0.81610 51 1PY 0.00000 0.61741 0.00000 0.00000 0.00000 52 1PZ -0.30093 0.00000 0.36561 -0.15800 -0.06321 53 1D 0 0.07054 0.00000 -0.27882 -0.05168 0.00863 54 1D+1 0.35671 0.00000 -0.12351 -0.13558 -0.07296 55 1D-1 0.00000 -0.15472 0.00000 0.00000 0.00000 56 1D+2 0.18471 0.00000 0.14207 -0.06568 -0.11429 57 1D-2 0.00000 -0.25326 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75529 52 1PZ 0.00000 0.80752 53 1D 0 0.00000 0.11627 0.10734 54 1D+1 0.00000 0.05055 0.06029 0.20228 55 1D-1 0.03016 0.00000 0.00000 0.00000 0.05505 56 1D+2 0.00000 0.03135 -0.01231 0.08833 0.00000 57 1D-2 -0.03300 0.00000 0.00000 0.00000 0.03294 56 57 56 1D+2 0.06771 57 1D-2 0.00000 0.04651 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08973 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95305 4 1PZ 0.00000 0.00000 0.00000 0.96333 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08973 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94268 7 1PY 0.00000 0.95305 8 1PZ 0.00000 0.00000 0.96333 9 3 C 1S 0.00000 0.00000 0.00000 1.11069 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.07192 12 1PZ 0.00000 1.00485 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03477 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99098 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.99167 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99098 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99167 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00000 0.98471 23 1PY 0.00000 0.00000 1.07192 24 1PZ 0.00000 0.00000 0.00000 1.00485 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.05872 27 1PY 0.00000 1.13172 28 1PZ 0.00000 0.00000 1.08882 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05872 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.13172 32 1PZ 0.00000 1.08882 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84451 37 13 H 1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82430 39 15 H 1S 0.00000 0.00000 0.00000 0.83411 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83411 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.87481 42 1PX 0.00000 1.66811 43 1PY 0.00000 0.00000 1.63619 44 1PZ 0.00000 0.00000 0.00000 1.46481 45 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87419 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.51516 47 1PY 0.00000 1.64442 48 1PZ 0.00000 0.00000 1.63912 49 19 S 1S 0.00000 0.00000 0.00000 1.80176 50 1PX 0.00000 0.00000 0.00000 0.00000 0.81610 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.75529 52 1PZ 0.00000 0.80752 53 1D 0 0.00000 0.00000 0.10734 54 1D+1 0.00000 0.00000 0.00000 0.20228 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.05505 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06771 57 1D-2 0.00000 0.04651 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96333 5 2 C 1S 1.08973 6 1PX 0.94268 7 1PY 0.95305 8 1PZ 0.96333 9 3 C 1S 1.11069 10 1PX 0.98471 11 1PY 1.07192 12 1PZ 1.00485 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99167 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99167 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07192 24 1PZ 1.00485 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13172 28 1PZ 1.08882 29 8 C 1S 1.13338 30 1PX 1.05872 31 1PY 1.13172 32 1PZ 1.08882 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82430 39 15 H 1S 0.83411 40 16 H 1S 0.83411 41 17 O 1S 1.87481 42 1PX 1.66811 43 1PY 1.63619 44 1PZ 1.46481 45 18 O 1S 1.87419 46 1PX 1.51516 47 1PY 1.64442 48 1PZ 1.63912 49 19 S 1S 1.80176 50 1PX 0.81610 51 1PY 0.75529 52 1PZ 0.80752 53 1D 0 0.10734 54 1D+1 0.20228 55 1D-1 0.05505 56 1D+2 0.06771 57 1D-2 0.04651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948797 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948796 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172169 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125513 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125513 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412640 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412640 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834115 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643918 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.672885 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.659563 Mulliken charges: 1 1 C 0.051203 2 C 0.051204 3 C -0.172169 4 C -0.125513 5 C -0.125513 6 C -0.172168 7 C -0.412640 8 C -0.412640 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.175703 14 H 0.175703 15 H 0.165885 16 H 0.165885 17 O -0.643918 18 O -0.672885 19 S 1.340437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051203 2 C 0.051204 3 C -0.016683 4 C 0.024714 5 C 0.024714 6 C -0.016683 7 C -0.071051 8 C -0.071052 17 O -0.643918 18 O -0.672885 19 S 1.340437 APT charges: 1 1 C -0.082015 2 C -0.082014 3 C -0.166452 4 C -0.161559 5 C -0.161560 6 C -0.166452 7 C -0.264623 8 C -0.264624 9 H 0.179004 10 H 0.190464 11 H 0.190464 12 H 0.179004 13 H 0.123254 14 H 0.123254 15 H 0.220277 16 H 0.220277 17 O -0.792396 18 O -0.955880 19 S 1.671584 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082015 2 C -0.082014 3 C 0.012552 4 C 0.028905 5 C 0.028904 6 C 0.012552 7 C 0.078908 8 C 0.078908 17 O -0.792396 18 O -0.955880 19 S 1.671584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2222 Y= 0.0000 Z= -1.9530 Tot= 3.7679 N-N= 3.377123216888D+02 E-N=-6.035235282109D+02 KE=-3.434126401772D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179094 -0.911281 2 O -1.109519 -1.101019 3 O -1.091788 -0.871271 4 O -1.031674 -1.024894 5 O -0.997328 -1.002862 6 O -0.910144 -0.910249 7 O -0.858973 -0.859477 8 O -0.782179 -0.777059 9 O -0.736733 -0.735604 10 O -0.731251 -0.607866 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606866 14 O -0.554958 -0.472075 15 O -0.552545 -0.403010 16 O -0.541595 -0.426800 17 O -0.537174 -0.519991 18 O -0.532717 -0.426763 19 O -0.521925 -0.533830 20 O -0.512254 -0.481293 21 O -0.481914 -0.442141 22 O -0.466791 -0.448289 23 O -0.443618 -0.438849 24 O -0.435141 -0.269252 25 O -0.431658 -0.268671 26 O -0.415216 -0.381815 27 O -0.398900 -0.404878 28 O -0.329450 -0.289224 29 O -0.329427 -0.355048 30 V -0.054841 -0.293506 31 V -0.015584 -0.176840 32 V 0.016250 -0.263524 33 V 0.027784 -0.230580 34 V 0.046745 -0.097463 35 V 0.082053 -0.238586 36 V 0.102041 -0.037336 37 V 0.130769 -0.214234 38 V 0.134066 -0.206933 39 V 0.148559 -0.229273 40 V 0.159656 -0.195998 41 V 0.169936 -0.217927 42 V 0.175799 -0.197582 43 V 0.183567 -0.207582 44 V 0.196615 -0.235346 45 V 0.197517 -0.222740 46 V 0.201912 -0.240600 47 V 0.204242 -0.244158 48 V 0.208171 -0.268416 49 V 0.213879 -0.230420 50 V 0.215101 -0.230319 51 V 0.215318 -0.232412 52 V 0.220597 -0.224930 53 V 0.289534 -0.077381 54 V 0.292939 -0.123734 55 V 0.301226 -0.085604 56 V 0.302111 -0.106763 57 V 0.337420 -0.036235 Total kinetic energy from orbitals=-3.434126401772D+01 Exact polarizability: 160.787 0.000 107.372 19.753 0.000 61.762 Approx polarizability: 131.072 0.000 83.336 27.277 0.000 56.606 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 --- -486.7267 -1.4732 -1.2932 -0.2038 -0.0181 0.8279 Low frequencies --- 1.5462 73.6364 77.7552 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2126598 77.6502261 29.4630339 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 -- -486.7267 73.6364 77.7552 Red. masses -- 5.9712 7.6308 6.2040 Frc consts -- 0.8335 0.0244 0.0221 IR Inten -- 10.2176 3.4692 1.5951 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 16 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 17 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 18 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 19 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 97.9759 149.9381 165.3756 Red. masses -- 6.5296 10.1519 4.0960 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4858 4.9923 16.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 16 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 17 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 18 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 19 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 7 8 9 A A A Frequencies -- 227.6314 241.4539 287.6738 Red. masses -- 5.2895 13.2221 3.8462 Frc consts -- 0.1615 0.4542 0.1875 IR Inten -- 5.2488 83.8475 24.9287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 -0.04 0.11 0.03 -0.03 -0.01 -0.01 2 6 -0.13 0.01 0.15 0.04 0.11 -0.03 -0.03 0.01 -0.01 3 6 -0.14 0.01 0.18 0.06 0.04 0.04 0.04 -0.01 -0.11 4 6 0.01 0.00 -0.15 0.01 -0.02 0.06 -0.03 0.00 0.05 5 6 0.01 0.00 -0.15 -0.01 -0.02 -0.06 -0.03 0.00 0.05 6 6 -0.14 -0.01 0.18 -0.06 0.04 -0.04 0.04 0.01 -0.11 7 6 -0.04 -0.05 -0.03 -0.15 0.15 0.19 -0.01 -0.13 0.18 8 6 -0.04 0.05 -0.03 0.15 0.15 -0.19 -0.01 0.13 0.18 9 1 -0.24 0.00 0.37 0.09 0.04 0.10 0.12 -0.01 -0.26 10 1 0.09 0.00 -0.32 -0.01 -0.07 0.15 -0.06 0.00 0.11 11 1 0.09 0.00 -0.32 0.01 -0.07 -0.15 -0.06 0.00 0.11 12 1 -0.24 0.00 0.37 -0.09 0.04 -0.10 0.12 0.01 -0.26 13 1 -0.02 -0.01 -0.03 0.02 0.05 -0.03 -0.15 -0.28 0.25 14 1 -0.02 0.01 -0.03 -0.02 0.05 0.03 -0.15 0.28 0.25 15 1 -0.02 0.07 -0.11 0.17 0.17 -0.30 0.11 0.11 0.33 16 1 -0.02 -0.07 -0.11 -0.17 0.17 0.30 0.11 -0.11 0.33 17 8 0.20 0.00 -0.04 0.00 0.28 0.00 0.20 0.00 -0.08 18 8 0.16 0.00 -0.19 0.00 0.27 0.00 0.01 0.00 -0.17 19 16 0.06 0.00 0.01 0.00 -0.50 0.00 -0.08 0.00 0.02 10 11 12 A A A Frequencies -- 366.2199 410.2165 442.5119 Red. masses -- 3.6331 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4921 0.5063 0.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 16 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 17 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 449.2749 486.3406 558.3652 Red. masses -- 2.9832 4.8321 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1068 0.3611 1.1513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 17 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 19 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 708.2477 729.4384 741.3269 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0285 3.3454 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 0.01 0.01 0.00 -0.02 2 6 0.12 0.03 -0.26 0.00 0.00 0.01 -0.01 0.00 0.02 3 6 0.00 0.02 0.04 -0.02 -0.01 0.02 0.01 0.00 0.01 4 6 0.04 0.00 -0.06 -0.01 0.00 0.01 0.02 0.01 0.00 5 6 -0.04 0.00 0.06 -0.01 0.00 0.01 -0.02 0.01 0.00 6 6 0.00 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.00 -0.01 7 6 0.02 -0.04 -0.03 0.02 -0.02 -0.05 0.02 -0.01 -0.04 8 6 -0.02 -0.04 0.03 0.02 0.02 -0.05 -0.02 -0.01 0.04 9 1 -0.20 0.01 0.53 0.09 0.00 -0.22 -0.02 0.00 0.06 10 1 0.06 -0.03 -0.07 0.09 0.00 -0.21 0.02 -0.01 0.01 11 1 -0.06 -0.03 0.07 0.09 0.00 -0.21 -0.02 -0.01 -0.01 12 1 0.20 0.01 -0.53 0.09 0.00 -0.22 0.02 0.00 -0.06 13 1 0.16 0.06 -0.12 0.27 -0.15 -0.32 0.28 -0.17 -0.34 14 1 -0.16 0.06 0.12 0.27 0.15 -0.32 -0.28 -0.17 0.34 15 1 0.02 -0.06 0.17 -0.19 -0.10 0.38 0.22 0.13 -0.45 16 1 -0.02 -0.06 -0.17 -0.19 0.10 0.38 -0.22 0.13 0.45 17 8 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 813.0155 820.6285 859.5283 Red. masses -- 1.2593 5.6165 2.7380 Frc consts -- 0.4904 2.2285 1.1918 IR Inten -- 73.9827 2.3846 6.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 0.03 0.13 0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 0.03 -0.13 0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 -0.09 -0.14 -0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 -0.05 -0.03 -0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 -0.05 0.03 -0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 -0.09 0.14 -0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 0.10 0.10 0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 0.10 -0.10 0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 -0.20 -0.14 -0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 -0.14 0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 -0.14 -0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 -0.20 0.14 -0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 0.13 -0.14 -0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 0.13 0.14 -0.07 15 1 0.13 0.02 -0.11 -0.06 0.03 0.09 0.53 -0.03 -0.04 16 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 0.53 0.03 -0.04 17 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 19 16 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 22 23 24 A A A Frequencies -- 894.3093 944.5304 955.8833 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6570 7.1871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 0.04 0.07 0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 15 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 16 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 17 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 956.6640 976.2016 985.6468 Red. masses -- 1.6690 2.9037 1.6946 Frc consts -- 0.8999 1.6304 0.9700 IR Inten -- 21.3480 194.9030 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 16 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 17 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 18 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 19 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1025.1330 1049.1256 1103.5134 Red. masses -- 1.7313 1.1966 1.8017 Frc consts -- 1.0719 0.7760 1.2927 IR Inten -- 38.3769 2.1921 3.3101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.01 0.00 -0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.01 3 6 0.01 0.03 0.02 0.00 0.01 0.01 -0.02 0.06 -0.01 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.15 0.03 5 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 -0.15 0.03 6 6 0.01 -0.03 0.02 0.00 0.01 -0.01 -0.02 -0.06 -0.01 7 6 -0.07 -0.02 0.04 0.06 -0.02 -0.06 0.00 -0.01 0.01 8 6 -0.07 0.02 0.04 -0.06 -0.02 0.06 0.00 0.01 0.01 9 1 0.09 0.03 -0.05 0.03 0.01 -0.01 -0.53 0.06 -0.27 10 1 0.02 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.31 -0.01 11 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 -0.02 -0.31 -0.01 12 1 0.09 -0.03 -0.05 -0.03 0.01 0.01 -0.53 -0.06 -0.27 13 1 0.30 -0.19 -0.35 -0.32 0.22 0.38 0.05 0.03 -0.02 14 1 0.30 0.19 -0.35 0.32 0.22 -0.38 0.05 -0.03 -0.02 15 1 0.25 0.15 -0.35 0.29 0.11 -0.31 -0.04 0.01 -0.03 16 1 0.25 -0.15 -0.35 -0.29 0.11 0.31 -0.04 -0.01 -0.03 17 8 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.06 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1165.0153 1193.3601 1223.1895 Red. masses -- 1.3488 1.0583 17.7480 Frc consts -- 1.0786 0.8880 15.6454 IR Inten -- 11.2416 1.5607 220.8435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 -0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 -0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 0.02 0.01 0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 -0.01 -0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 0.01 -0.02 -0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 0.01 0.02 -0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 0.01 -0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 -0.13 0.13 0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 -0.13 -0.13 0.19 15 1 0.17 -0.03 0.06 0.03 0.00 0.00 -0.05 -0.02 0.02 16 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 -0.05 0.02 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.54 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 0.20 19 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 -0.38 34 35 36 A A A Frequencies -- 1268.8136 1304.7030 1314.1171 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4130 56.0359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 0.10 0.20 0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 15 1 0.07 -0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 16 1 -0.07 -0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1354.7705 1381.9420 1449.3227 Red. masses -- 2.0054 1.9509 6.6478 Frc consts -- 2.1686 2.1952 8.2273 IR Inten -- 0.1101 1.9068 28.9051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 16 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1532.3875 1640.6093 1651.9991 Red. masses -- 7.0141 9.5786 9.8628 Frc consts -- 9.7042 15.1902 15.8588 IR Inten -- 73.3726 3.5661 2.3323 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 16 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1729.2791 2698.7280 2702.1291 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4877 17.2387 90.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 0.38 0.14 0.42 15 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 16 1 0.01 -0.02 0.00 -0.07 -0.36 0.07 -0.07 -0.38 0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.0354 2748.4196 2753.7105 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4764 53.1486 58.9314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 16 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.0135 2761.6557 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1059 249.3877 21.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 16 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.982482574.064682756.84564 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00531 0.70113 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55398 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.97 215.73 237.94 (Kelvin) 327.51 347.40 413.90 526.91 590.21 636.68 646.41 699.73 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.67 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.94 1509.46 1587.71 1676.20 1716.98 1759.89 1825.54 1877.17 1890.72 1949.21 1988.30 2085.25 2204.76 2360.47 2376.86 2488.04 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141998 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.362 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188491D-43 -43.724710 -100.679866 Total V=0 0.613344D+17 16.787704 38.655118 Vib (Bot) 0.243386D-57 -57.613704 -132.660455 Vib (Bot) 1 0.279941D+01 0.447067 1.029409 Vib (Bot) 2 0.264952D+01 0.423168 0.974379 Vib (Bot) 3 0.209549D+01 0.321285 0.739786 Vib (Bot) 4 0.135238D+01 0.131097 0.301863 Vib (Bot) 5 0.122041D+01 0.086506 0.199188 Vib (Bot) 6 0.866144D+00 -0.062410 -0.143704 Vib (Bot) 7 0.811545D+00 -0.090688 -0.208816 Vib (Bot) 8 0.665598D+00 -0.176788 -0.407069 Vib (Bot) 9 0.498409D+00 -0.302414 -0.696334 Vib (Bot) 10 0.431220D+00 -0.365301 -0.841137 Vib (Bot) 11 0.389877D+00 -0.409073 -0.941925 Vib (Bot) 12 0.381922D+00 -0.418025 -0.962538 Vib (Bot) 13 0.342013D+00 -0.465958 -1.072908 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277276 Vib (V=0) 0.791974D+03 2.898711 6.674529 Vib (V=0) 1 0.334371D+01 0.524229 1.207081 Vib (V=0) 2 0.319629D+01 0.504646 1.161990 Vib (V=0) 3 0.265431D+01 0.423952 0.976186 Vib (V=0) 4 0.194185D+01 0.288215 0.663639 Vib (V=0) 5 0.181886D+01 0.259800 0.598212 Vib (V=0) 6 0.150010D+01 0.176121 0.405534 Vib (V=0) 7 0.145321D+01 0.162328 0.373773 Vib (V=0) 8 0.133248D+01 0.124660 0.287041 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116027D+01 0.064557 0.148649 Vib (V=0) 11 0.113404D+01 0.054627 0.125784 Vib (V=0) 12 0.112918D+01 0.052762 0.121490 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904648D+06 5.956479 13.715301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000032 -0.000000029 -0.000000002 2 6 -0.000000057 0.000000020 0.000000008 3 6 0.000000015 0.000000004 -0.000000009 4 6 -0.000000004 0.000000016 0.000000004 5 6 -0.000000008 -0.000000013 -0.000000003 6 6 0.000000001 0.000000001 0.000000000 7 6 0.000000036 0.000000009 -0.000000015 8 6 0.000000040 -0.000000037 0.000000013 9 1 0.000000001 0.000000003 0.000000001 10 1 0.000000000 0.000000001 0.000000000 11 1 0.000000002 0.000000000 0.000000001 12 1 0.000000002 0.000000000 0.000000000 13 1 -0.000000016 0.000000021 0.000000008 14 1 0.000000002 0.000000004 -0.000000003 15 1 -0.000000009 -0.000000006 -0.000000008 16 1 0.000000002 0.000000004 -0.000000004 17 8 0.000000012 -0.000000009 0.000000008 18 8 0.000000016 0.000000002 0.000000008 19 16 -0.000000003 0.000000009 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000057 RMS 0.000000015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000049 RMS 0.000000008 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 --- -0.04103 0.00610 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04570 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55778 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R15 R18 D9 D19 D12 1 -0.52913 -0.52913 0.29143 -0.29143 0.24289 D22 R20 R19 A29 R3 1 -0.24289 -0.11450 -0.11450 0.10810 0.09884 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R3 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.59703 0.00000 0.00000 0.00000 0.00000 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R14 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R15 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R18 4.47484 0.00000 0.00000 0.00000 0.00000 4.47484 R19 4.68526 0.00000 0.00000 0.00000 0.00000 4.68526 R20 4.68527 0.00000 0.00000 0.00000 0.00000 4.68526 R21 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R22 2.69421 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A5 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A6 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A7 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A20 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A21 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A24 2.16689 0.00000 0.00000 0.00000 0.00000 2.16689 A25 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A26 1.59440 0.00000 0.00000 0.00000 0.00000 1.59440 A27 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97789 0.00000 0.00000 0.00000 0.00000 1.97789 A29 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A30 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A31 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A32 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A33 1.18662 0.00000 0.00000 0.00000 0.00000 1.18662 A34 1.98242 0.00000 0.00000 0.00000 0.00000 1.98242 A35 1.86940 0.00000 0.00000 0.00000 0.00000 1.86940 A36 0.91243 0.00000 0.00000 0.00000 0.00000 0.91243 A37 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A38 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A39 2.43125 0.00000 0.00000 0.00000 0.00000 2.43125 A40 1.47366 0.00000 0.00000 0.00000 0.00000 1.47366 A41 2.24419 0.00000 0.00000 0.00000 0.00000 2.24419 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.96244 0.00000 0.00000 0.00000 0.00000 -2.96244 D3 2.96244 0.00000 0.00000 0.00000 0.00000 2.96244 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98483 0.00000 0.00000 0.00000 0.00000 -2.98483 D8 0.17392 0.00000 0.00000 0.00000 0.00000 0.17392 D9 0.64290 0.00000 0.00000 0.00000 0.00000 0.64290 D10 -2.86157 0.00000 0.00000 0.00000 0.00000 -2.86157 D11 -0.79322 0.00000 0.00000 0.00000 0.00000 -0.79322 D12 -2.68408 0.00000 0.00000 0.00000 0.00000 -2.68408 D13 0.09463 0.00000 0.00000 0.00000 0.00000 0.09463 D14 2.16298 0.00000 0.00000 0.00000 0.00000 2.16298 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D17 2.98483 0.00000 0.00000 0.00000 0.00000 2.98483 D18 -0.17392 0.00000 0.00000 0.00000 0.00000 -0.17392 D19 -0.64290 0.00000 0.00000 0.00000 0.00000 -0.64290 D20 2.86157 0.00000 0.00000 0.00000 0.00000 2.86157 D21 0.79322 0.00000 0.00000 0.00000 0.00000 0.79322 D22 2.68408 0.00000 0.00000 0.00000 0.00000 2.68408 D23 -0.09463 0.00000 0.00000 0.00000 0.00000 -0.09463 D24 -2.16298 0.00000 0.00000 0.00000 0.00000 -2.16298 D25 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D26 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D27 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D28 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -3.13670 0.00000 0.00000 0.00000 0.00000 -3.13670 D31 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D35 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 0.87973 0.00000 0.00000 0.00000 0.00000 0.87973 D38 1.34680 0.00000 0.00000 0.00000 0.00000 1.34680 D39 -1.02176 0.00000 0.00000 0.00000 0.00000 -1.02176 D40 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D41 3.06233 0.00000 0.00000 0.00000 0.00000 3.06233 D42 -2.75379 0.00000 0.00000 0.00000 0.00000 -2.75379 D43 1.16084 0.00000 0.00000 0.00000 0.00000 1.16084 D44 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D45 -0.87973 0.00000 0.00000 0.00000 0.00000 -0.87973 D46 -1.34680 0.00000 0.00000 0.00000 0.00000 -1.34680 D47 1.02175 0.00000 0.00000 0.00000 0.00000 1.02176 D48 -2.68152 0.00000 0.00000 0.00000 0.00000 -2.68151 D49 -3.06233 0.00000 0.00000 0.00000 0.00000 -3.06233 D50 2.75379 0.00000 0.00000 0.00000 0.00000 2.75379 D51 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D52 1.41907 0.00000 0.00000 0.00000 0.00000 1.41907 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000002 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-3.649669D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,16) 1.084 -DE/DX = 0.0 ! ! R15 R(7,19) 2.368 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 1.084 -DE/DX = 0.0 ! ! R18 R(8,19) 2.368 -DE/DX = 0.0 ! ! R19 R(13,19) 2.4793 -DE/DX = 0.0 ! ! R20 R(14,19) 2.4793 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4239 -DE/DX = 0.0 ! ! R22 R(18,19) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9775 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3819 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9775 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8138 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3819 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4121 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1427 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5942 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7817 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4121 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1539 -DE/DX = 0.0 ! ! A20 A(1,7,16) 121.1925 -DE/DX = 0.0 ! ! A21 A(1,7,19) 91.3526 -DE/DX = 0.0 ! ! A22 A(13,7,16) 111.7793 -DE/DX = 0.0 ! ! A23 A(16,7,19) 113.3245 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1539 -DE/DX = 0.0 ! ! A25 A(2,8,15) 121.1925 -DE/DX = 0.0 ! ! A26 A(2,8,19) 91.3526 -DE/DX = 0.0 ! ! A27 A(14,8,15) 111.7793 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.3245 -DE/DX = 0.0 ! ! A29 A(7,19,8) 73.2811 -DE/DX = 0.0 ! ! A30 A(7,19,14) 67.9882 -DE/DX = 0.0 ! ! A31 A(7,19,17) 113.584 -DE/DX = 0.0 ! ! A32 A(7,19,18) 107.109 -DE/DX = 0.0 ! ! A33 A(8,19,13) 67.9882 -DE/DX = 0.0 ! ! A34 A(8,19,17) 113.5841 -DE/DX = 0.0 ! ! A35 A(8,19,18) 107.1089 -DE/DX = 0.0 ! ! A36 A(13,19,14) 52.2783 -DE/DX = 0.0 ! ! A37 A(13,19,17) 139.3005 -DE/DX = 0.0 ! ! A38 A(13,19,18) 84.4344 -DE/DX = 0.0 ! ! A39 A(14,19,17) 139.3005 -DE/DX = 0.0 ! ! A40 A(14,19,18) 84.4344 -DE/DX = 0.0 ! ! A41 A(17,19,18) 128.5825 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7355 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7355 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4521 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5309 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0182 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9648 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8356 -DE/DX = 0.0 ! ! D10 D(2,1,7,16) -163.956 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -45.4483 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7866 -DE/DX = 0.0 ! ! D13 D(6,1,7,16) 5.4218 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 123.9294 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5309 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0182 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9648 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8356 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 163.956 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 45.4483 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7866 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -5.4218 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -123.9294 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4898 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8018 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5355 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.173 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7194 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5355 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8018 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.173 -DE/DX = 0.0 ! ! D37 D(1,7,19,8) 50.4049 -DE/DX = 0.0 ! ! D38 D(1,7,19,14) 77.1658 -DE/DX = 0.0 ! ! D39 D(1,7,19,17) -58.5423 -DE/DX = 0.0 ! ! D40 D(1,7,19,18) 153.6395 -DE/DX = 0.0 ! ! D41 D(16,7,19,8) 175.4586 -DE/DX = 0.0 ! ! D42 D(16,7,19,14) -157.7804 -DE/DX = 0.0 ! ! D43 D(16,7,19,17) 66.5115 -DE/DX = 0.0 ! ! D44 D(16,7,19,18) -81.3068 -DE/DX = 0.0 ! ! D45 D(2,8,19,7) -50.4049 -DE/DX = 0.0 ! ! D46 D(2,8,19,13) -77.1658 -DE/DX = 0.0 ! ! D47 D(2,8,19,17) 58.5422 -DE/DX = 0.0 ! ! D48 D(2,8,19,18) -153.6395 -DE/DX = 0.0 ! ! D49 D(15,8,19,7) -175.4586 -DE/DX = 0.0 ! ! D50 D(15,8,19,13) 157.7804 -DE/DX = 0.0 ! ! D51 D(15,8,19,17) -66.5115 -DE/DX = 0.0 ! ! D52 D(15,8,19,18) 81.3067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|FD915|07-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,-0.6558184687,0.7295218132,-0.6457363914|C,-0 .6561566914,-0.7303198464,-0.6448763942|C,-1.8019325346,-1.4133677607, -0.0580367071|C,-2.8529805392,-0.7232385233,0.4467471821|C,-2.85264503 47,0.7247445648,0.44589422|C,-1.801277495,1.4137914904,-0.0597021536|C ,0.4855825786,1.4123272986,-0.9916397853|C,0.4849276972,-1.4140612743, -0.9899747389|H,-1.7844451635,-2.5031187268,-0.0575554895|H,-3.7198631 902,-1.2306251212,0.8688343752|H,-3.719292352,1.2330297422,0.867383115 |H,-1.7832851587,2.5035340473,-0.0605048068|H,1.1779056594,1.090794641 4,-1.7639495709|H,1.1773994422,-1.0937599554,-1.7626627128|H,0.6010911 86,-2.4663038859,-0.7568275037|H,0.6022336404,2.4647899776,-0.75973263 63|O,1.4217841823,0.0005256087,1.7402793507|O,3.1257908942,-0.00100195 73,-0.1803340543|S,1.8107863478,-0.0003721328,0.3705107021||Version=EM 64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=2.070e-009|RMSF=1.504e-008| ZeroPoint=0.1315581|Thermal=0.1419984|Dipole=-1.2676889,-0.0001586,-0. 7683987|DipoleDeriv=-0.2812024,0.0778566,-0.2471238,-0.6039973,-0.0747 814,-0.1230668,0.0781391,0.0148011,0.1099393,-0.2809571,-0.0780523,-0. 2469748,0.6041846,-0.0748973,0.1233989,0.0774203,-0.0146194,0.1098121, 0.0470779,0.1034991,0.0423841,0.0109375,-0.3078705,0.0137449,-0.121074 5,-0.1067597,-0.2385647,-0.3707303,0.0216699,0.0169807,0.2368446,0.008 147,0.0448641,0.1004793,0.0199443,-0.1220945,-0.3708509,-0.0214747,0.0 169853,-0.2365505,0.0081887,-0.0450254,0.100749,-0.0201441,-0.1220185, 0.0470261,-0.1036131,0.0424997,-0.0112448,-0.3077071,-0.0136831,-0.121 0123,0.106897,-0.2386737,0.0736101,-0.2142612,0.2740918,-0.1736643,-0. 4679354,-0.0582288,0.1478586,-0.0387397,-0.3995436,0.0737887,0.2143328 ,0.2738661,0.1735874,-0.4680013,0.0581822,0.1476718,0.0387516,-0.39965 83,0.088579,0.0204291,0.0299399,0.0388323,0.3091803,0.0143492,0.032573 ,-0.007182,0.139253,0.2909427,0.0391548,-0.039954,0.1347295,0.1084229, -0.0440785,-0.0682303,-0.0179741,0.1720257,0.2908622,-0.0392863,-0.039 8873,-0.1348944,0.1085769,0.0441718,-0.0680631,0.0180805,0.1719525,0.0 885515,-0.0202915,0.0299571,-0.0386916,0.3091989,-0.0145633,0.0326219, 0.0069667,0.1392616,0.1209241,0.1203966,-0.0933535,0.0238996,0.0325123 ,0.0296397,-0.117391,-0.076771,0.2163265,0.1208572,-0.1205474,-0.09322 52,-0.0240788,0.0326352,-0.0293799,-0.117327,0.0770419,0.2162708,0.144 8125,-0.0625046,0.0144856,-0.0390238,0.3528492,0.0533061,0.0491327,-0. 0938489,0.1631687,0.1448596,0.062618,0.0143871,0.0391781,0.3528496,-0. 0535363,0.0491301,0.0936027,0.1631211,-0.5637712,0.0000221,0.0682922,- 0.0002541,-0.641175,-0.00033,-0.4020456,-0.0002191,-1.1722431,-1.56791 73,0.0002252,0.0233337,0.0004422,-0.6542721,-0.0000004,0.3901913,-0.00 0085,-0.6454521,1.9034141,-0.0001729,-0.0865772,-0.0002362,1.3742083,0 .0002354,-0.1909364,0.0002574,1.7371299|Polar=160.7883702,-0.0239953,1 07.3720274,-19.7492228,-0.0223007,61.7609445|HyperPolar=-476.4236172,- 0.058715,-70.6906742,0.051183,-232.1140234,-0.0009697,1.0043941,-164.1 007468,-0.0479133,-143.8625733|PG=C01 [X(C8H8O2S1)]|NImag=1||0.6571824 1,0.05461028,0.61876751,-0.19402894,0.00294273,0.23712932,-0.09200435, -0.03597932,0.01436939,0.65713168,0.03593197,-0.23066726,-0.01308404,- 0.05485668,0.61881089,0.01433312,0.01326146,-0.07443875,-0.19396589,-0 .00330248,0.23713668,0.02034188,-0.01955686,-0.00685849,-0.15845099,-0 .08590238,0.05227332,0.62968192,-0.02405115,-0.03176238,0.01316527,-0. 09079977,-0.11681144,0.04878462,-0.10989790,0.59677601,-0.00724966,0.0 0638081,0.00828267,0.04266084,0.04889132,-0.09211570,-0.23620068,0.046 55420,0.25132964,-0.01677165,-0.00197193,0.00596182,-0.06331799,0.0030 2424,0.03176344,-0.33043003,0.19317851,0.12945565,0.61389953,0.0270031 5,-0.00001387,-0.01103238,0.03359842,0.01092766,-0.01467891,0.13882025 ,-0.18626423,-0.06499834,-0.10150890,0.61977512,0.00558971,0.00060567, -0.00605231,0.03371914,-0.00070955,-0.01010488,0.12993868,-0.09269417, -0.12161714,-0.22990622,0.04822800,0.24931154,-0.06333493,-0.00295240, 0.03177376,-0.01678324,0.00198673,0.00596460,0.01348398,0.02689746,-0. 00407885,-0.07108982,0.02982014,0.00181867,0.61399346,-0.03352425,0.01 096268,0.01463938,-0.02698878,0.00000999,0.01102249,0.06340227,-0.0470 6647,-0.03105714,-0.02990787,-0.26507479,0.01403882,0.10124060,0.61956 713,0.03375900,0.00066911,-0.01012296,0.00562123,-0.00061540,-0.006064 59,-0.00301252,-0.01302623,0.00785181,0.00184741,-0.01380776,-0.068232 98,-0.23004809,-0.04855770,0.24942557,-0.15836909,0.08598315,0.0521494 8,0.02036208,0.01952461,-0.00688760,-0.02914137,0.00186031,0.01451074, 0.01344211,-0.06343381,-0.00293175,-0.33058375,-0.13860012,0.13014506, 0.62978363,0.09086920,-0.11700843,-0.04877955,0.02401843,-0.03180554,- 0.01311486,-0.00183274,-0.00654415,0.00079493,-0.02693026,-0.04697259, 0.01309223,-0.19295891,-0.18592468,0.09270977,0.10960418,0.59656425,0. 04253119,-0.04888179,-0.09200063,-0.00728092,-0.00633023,0.00830564,0. 01451254,-0.00080294,-0.00763030,-0.00403273,0.03112363,0.00779980,0.1 2971324,0.06501415,-0.12180295,-0.23635164,-0.04685150,0.25143971,-0.2 7840730,-0.11702493,0.07041889,0.03996925,-0.07897033,-0.01584300,-0.0 1767182,-0.00095825,0.01284192,0.00969977,-0.02163413,-0.00406967,0.01 103741,0.02666364,-0.00442295,-0.07389207,-0.00170313,0.04135023,0.465 05754,-0.18503414,-0.17249969,0.04819426,-0.03038663,-0.03568596,0.009 07648,0.00094873,-0.00300277,0.00006642,-0.00043306,0.00006410,0.00032 752,0.00205103,-0.00038300,-0.00087385,0.00195842,0.00907356,0.0013180 8,0.19319968,0.48409567,0.11484769,0.06640603,-0.09167564,0.01481050,- 0.00749197,0.00180773,-0.00377192,-0.00057554,0.00533979,0.00213957,-0 .00479247,-0.00084537,0.00398679,0.00337434,-0.00008193,0.01911693,0.0 0394893,0.00044017,-0.23039139,0.02949190,0.25467772,0.04001990,0.0789 1652,-0.01594021,-0.27826728,0.11715682,0.07025863,-0.07389216,0.00179 029,0.04134756,0.01102410,-0.02667412,-0.00439112,0.00971000,0.0216248 5,-0.00409530,-0.01767181,0.00098018,0.01284074,-0.06330202,0.00612563 ,-0.02063524,0.46487843,0.03036898,-0.03573843,-0.00902491,0.18521832, -0.17277471,-0.04813139,-0.00189745,0.00906741,-0.00134741,-0.00205162 ,-0.00037264,0.00087624,0.00043111,0.00005914,-0.00032670,-0.00094638, -0.00300217,-0.00006254,-0.00612483,-0.00911460,-0.00594410,-0.1934621 6,0.48420511,0.01477819,0.00752933,0.00180955,0.11459882,-0.06636373,- 0.09154068,0.01911737,-0.00396795,0.00044641,0.00398764,-0.00337584,-0 .00007899,0.00214128,0.00479041,-0.00085063,-0.00377053,0.00058712,0.0 0533918,-0.02062528,0.00595574,-0.00734639,-0.23017736,-0.02965552,0.2 5474745,-0.00171112,-0.00040392,0.00197677,-0.00452645,-0.02535961,0.0 0583427,-0.03523283,0.00241938,-0.00311671,-0.00462261,0.02705047,0.00 507357,-0.00039760,0.00095995,0.00411581,0.00016583,-0.00008963,-0.000 11967,-0.00000557,-0.00059859,-0.00016688,-0.00140083,-0.00059692,0.00 021200,0.04942863,-0.00106302,0.00034721,0.00075561,-0.01301648,-0.024 01329,0.00684271,0.00249399,-0.21872838,0.00019420,0.01436834,-0.02889 440,-0.00685069,0.00132680,-0.00057174,-0.00052530,0.00010828,0.000552 88,-0.00013422,0.00002470,-0.00018508,-0.00021292,-0.00066091,-0.00065 736,-0.00004625,-0.00440296,0.27162750,0.00157444,0.00111996,0.0011428 6,0.00646000,0.01193922,0.00338834,-0.00345818,0.00009204,-0.03982818, 0.00517982,-0.01250737,0.00380607,0.00386578,-0.00083475,0.00606801,0. 00026702,-0.00011966,-0.00015198,-0.00024899,0.00016269,-0.00017447,-0 .00000782,0.00062334,-0.00080304,-0.01297635,0.00000448,0.02887319,0.0 0030629,0.00050956,-0.00018370,0.00004528,0.00045554,0.00392092,-0.033 43317,-0.00332277,0.01893385,-0.15259801,-0.06877268,0.05382157,-0.001 04711,-0.01021640,0.00379099,0.00039849,0.00039594,0.00081891,-0.00038 627,0.00016798,-0.00028100,-0.00041936,-0.00012677,-0.00015078,-0.0006 9590,0.00067434,-0.00076515,0.18713875,0.00012996,0.00023272,-0.000118 39,0.00121543,-0.00122231,-0.00037237,0.00937240,0.00727102,-0.0046482 8,-0.06864333,-0.07414334,0.03338914,-0.02293197,-0.02888764,0.0112243 4,0.00047044,-0.00308091,-0.00024222,-0.00009643,0.00017221,-0.0000449 2,0.00033075,0.00009305,-0.00029372,0.00078057,0.00054535,-0.00038725, 0.08004388,0.09991669,-0.00006446,0.00015854,0.00013148,0.00414859,-0. 00062883,0.00611026,0.01906988,0.00158590,-0.00336703,0.05361050,0.033 46687,-0.06840308,0.00386647,0.00506945,0.00496338,0.00070299,-0.00024 639,0.00160789,-0.00024586,-0.00015426,-0.00029245,-0.00019811,0.00027 772,-0.00046361,-0.00078785,-0.00031225,-0.00189739,-0.07972536,-0.038 98063,0.06190354,0.00004451,-0.00045150,0.00392163,0.00030599,-0.00050 981,-0.00018304,0.00039809,-0.00039659,0.00081949,-0.00103176,0.010207 95,0.00377376,-0.15253428,0.06887234,0.05372502,-0.03343595,0.00336394 ,0.01893207,-0.00041945,0.00012683,-0.00015079,-0.00038630,-0.00016805 ,-0.00028079,-0.00001712,0.00007574,-0.00019236,0.00063144,-0.00026798 ,-0.00037529,0.18706450,-0.00121113,-0.00122035,0.00037919,-0.00013007 ,0.00023297,0.00011836,-0.00047122,-0.00307993,0.00024736,0.02292359,- 0.02892215,-0.01118618,0.06874274,-0.07428585,-0.03340717,-0.00933106, 0.00727739,0.00462697,-0.00033074,0.00009316,0.00029313,0.00009640,0.0 0017247,0.00004450,0.00039188,-0.00024122,-0.00017966,0.00026692,-0.00 068378,-0.00013366,-0.08017810,0.10008278,0.00415031,0.00063554,0.0061 0907,-0.00006438,-0.00015863,0.00013153,0.00070366,0.00025159,0.001607 30,0.00383712,-0.00503132,0.00498253,0.05351406,-0.03348480,-0.0683242 9,0.01908016,-0.00160728,-0.00337062,-0.00019784,-0.00027829,-0.000463 62,-0.00024590,0.00015383,-0.00029269,-0.00019946,-0.00002858,-0.00032 835,-0.00037554,0.00013470,0.00004562,-0.07961292,0.03897261,0.0618117 0,-0.00450867,0.02535742,0.00580123,-0.00171044,0.00040720,0.00197594, 0.00016582,0.00008966,-0.00011972,-0.00039866,-0.00095518,0.00411718,- 0.00464181,-0.02705571,0.00510862,-0.03523515,-0.00250808,-0.00311385, -0.00140025,0.00059751,0.00021132,-0.00000530,0.00059831,-0.00016749,- 0.00017916,0.00003516,-0.00037086,-0.00001733,-0.00039222,-0.00019899, -0.00069657,-0.00078092,-0.00078678,0.04943275,0.01301503,-0.02405317, -0.00681309,0.00106583,0.00034432,-0.00075559,-0.00010779,0.00055318,0 .00013344,-0.00132233,-0.00056908,0.00053121,-0.01437346,-0.02885236,0 .00688682,-0.00258309,-0.21872615,0.00001801,0.00066124,-0.00065863,0. 00004598,-0.00002508,-0.00018528,0.00021301,-0.00003563,-0.00023814,0. 00002428,-0.00007607,-0.00024075,0.00002857,-0.00067466,0.00054684,0.0 0030974,0.00449063,0.27162303,0.00643914,-0.01190989,0.00341043,0.0015 7267,-0.00111975,0.00114507,0.00026720,0.00011870,-0.00015228,0.003867 73,0.00084078,0.00606640,0.00520256,0.01254345,0.00378323,-0.00345519, 0.00012033,-0.03982810,-0.00000889,-0.00062351,-0.00080236,-0.00024904 ,-0.00016256,-0.00017453,-0.00037083,-0.00002472,-0.00075483,-0.000192 19,0.00017964,-0.00032860,-0.00076417,0.00038472,-0.00189821,-0.012981 65,-0.00028446,0.02887353,-0.03489498,-0.00507715,0.02418535,-0.005121 20,0.00394692,0.00046773,0.00158196,0.00033464,-0.00110057,-0.00081564 ,0.00176028,0.00046671,-0.00129437,-0.00194815,0.00047459,0.00209613,- 0.00178986,0.00198589,-0.09794713,0.03424234,0.08534137,0.00478828,0.0 0039111,0.00219305,-0.00000383,-0.00003063,-0.00004478,0.00002850,-0.0 0000730,0.00002450,-0.00024903,0.00000703,-0.00018816,0.00008628,-0.00 011285,-0.00000613,0.13100320,-0.00540171,0.00974439,0.00661195,0.0021 3028,-0.00332651,0.00021668,-0.00103355,-0.00008238,0.00036623,0.00066 129,-0.00097854,-0.00034311,0.00029914,0.00161912,-0.00022647,-0.00329 968,-0.00047499,-0.00057431,0.02917936,-0.04909428,-0.04221004,-0.0037 6498,-0.00210665,-0.00080385,0.00005894,0.00003506,0.00002122,-0.00006 025,-0.00003717,0.00004076,0.00012513,-0.00006277,0.00017800,0.0000242 0,0.00001004,0.00000099,-0.03675998,0.05877868,0.00627756,-0.00718838, -0.00328741,-0.00537998,0.00631751,0.00023922,0.00206951,0.00000974,-0 .00139547,-0.00096774,0.00246876,0.00063093,-0.00150309,-0.00252092,0. 00062676,0.00476381,-0.00045990,0.00214763,0.10176689,-0.04355506,-0.1 2575756,0.00749181,0.00099756,0.00233474,-0.00002627,0.00010858,-0.000 01672,0.00008829,0.00005354,0.00000142,-0.00006998,-0.00008810,-0.0004 3442,-0.00001912,-0.00016254,0.00001614,-0.10898795,0.04288831,0.14795 959,-0.00512402,-0.00394553,0.00047228,-0.03489011,0.00512633,0.024176 27,0.00209849,0.00179101,0.00198405,-0.00129361,0.00195006,0.00047240, -0.00081677,-0.00175980,0.00046894,0.00158229,-0.00033670,-0.00110035, 0.00478985,-0.00039172,0.00219388,-0.09797647,-0.03411906,0.08540121,0 .00008632,0.00011280,-0.00000627,-0.00024909,-0.00000717,-0.00018824,0 .00002853,0.00000730,0.00002448,-0.00000384,0.00003059,-0.00004482,0.0 0015578,0.00029599,-0.00084470,0.13103720,-0.00213579,-0.00333138,-0.0 0021269,0.00542980,0.00974017,-0.00663851,0.00330410,-0.00047613,0.000 57648,-0.00029956,0.00162160,0.00022508,-0.00066251,-0.00097992,0.0003 4479,0.00103522,-0.00008315,-0.00036727,0.00377061,-0.00210844,0.00080 807,-0.02903673,-0.04896402,0.04208001,-0.00002426,0.00001019,-0.00000 098,-0.00012513,-0.00006281,-0.00017835,0.00006032,-0.00003732,-0.0000 4072,-0.00005896,0.00003492,-0.00002126,-0.00029725,-0.00041141,-0.000 08202,0.03659800,0.05864377,-0.00538039,-0.00631081,0.00024692,0.00627 451,0.00717011,-0.00328807,0.00476013,0.00046079,0.00214641,-0.0015015 7,0.00252044,0.00062352,-0.00096811,-0.00246641,0.00063343,0.00206829, -0.00001225,-0.00139502,0.00748691,-0.00099579,0.00233497,0.10182136,0 .04341740,-0.12585850,-0.00001902,0.00016256,0.00001595,-0.00006979,0. 00008769,-0.00043432,0.00008820,-0.00005354,0.00000153,-0.00002625,-0. 00010863,-0.00001657,-0.00084432,0.00008268,-0.00018750,-0.10905104,-0 .04273256,0.14806052,-0.00090857,0.00073368,0.00374707,-0.00630309,0.0 3015362,-0.00174292,-0.00228023,0.00051298,-0.00092888,0.00040842,-0.0 0028566,-0.00015844,0.00005379,0.00040654,-0.00016309,-0.00025641,0.00 060229,0.00008865,-0.00012850,-0.00074224,-0.00031723,-0.03874700,0.01 634317,-0.00607905,-0.00083942,-0.00014308,0.00040648,0.00002091,-0.00 005343,0.00017148,0.00000703,-0.00000550,0.00001628,-0.00005280,0.0000 9330,0.00016922,0.00013328,-0.00002656,-0.00001615,0.00308167,-0.01241 893,0.00726895,0.04567882,0.00224663,-0.00061012,0.00153595,0.01854981 ,-0.02549602,0.00014696,-0.00017465,-0.00021884,-0.00051754,-0.0002265 6,-0.00057698,-0.00000501,0.00008401,0.00012470,-0.00007976,-0.0003556 5,-0.00000189,-0.00012556,0.00005756,0.00034343,-0.00020916,0.01721683 ,-0.21363163,0.03890303,0.00002882,0.00046863,0.00005430,0.00014887,0. 00014712,0.00001677,0.00006422,-0.00004961,0.00000752,0.00007677,-0.00 007938,0.00007978,-0.00014620,0.00013452,0.00029170,-0.00268721,-0.011 72374,0.00966989,-0.03301303,0.25474867,0.00219700,-0.00008733,0.00460 879,0.00504854,-0.00589762,0.00473032,-0.00163397,-0.00080622,-0.00184 947,0.00050347,-0.00052219,-0.00026148,0.00007777,0.00064566,-0.000198 04,-0.00039360,0.00018426,-0.00010723,-0.00048914,-0.00072331,-0.00048 111,-0.00834070,0.04139365,-0.04614324,0.00041200,-0.00005789,0.000256 34,0.00006429,-0.00004567,0.00026926,0.00003807,0.00000013,0.00003069, 0.00005336,0.00002097,0.00019156,0.00030218,-0.00028076,-0.00002523,0. 00466374,0.01659419,-0.00173789,-0.00231337,-0.04843708,0.03965338,-0. 00632566,-0.03016454,-0.00170745,-0.00090995,-0.00072912,0.00374722,-0 .00025653,-0.00060207,0.00008942,0.00005356,-0.00040670,-0.00016257,0. 00040866,0.00028501,-0.00015877,-0.00228038,-0.00051311,-0.00092804,-0 .03876259,-0.01643138,-0.00607771,-0.00012818,0.00074208,-0.00031801,- 0.00005288,-0.00009311,0.00016929,0.00000700,0.00000550,0.00001627,0.0 0002086,0.00005369,0.00017141,-0.00083937,0.00014416,0.00040629,0.0030 8867,0.01242061,0.00724983,0.00013336,0.00002654,-0.00001632,-0.000046 90,-0.00014480,-0.00007590,0.04570946,-0.01855273,-0.02546663,-0.00011 057,-0.00224390,-0.00061044,-0.00153154,0.00035530,-0.00000184,0.00012 539,-0.00008389,0.00012426,0.00007946,0.00022670,-0.00057660,0.0000054 6,0.00017367,-0.00021713,0.00051605,-0.01730770,-0.21371043,-0.0387027 5,-0.00005791,0.00034421,0.00020833,-0.00007672,-0.00007942,-0.0000795 4,-0.00006420,-0.00004959,-0.00000744,-0.00014874,0.00014720,-0.000016 71,-0.00002773,0.00046858,-0.00005474,0.00268583,-0.01176168,-0.009661 44,0.00014656,0.00013443,-0.00029188,0.00014464,-0.00018196,0.00034078 ,0.03310718,0.25483189,0.00507314,0.00593087,0.00472351,0.00219968,0.0 0009246,0.00461049,-0.00039410,-0.00018420,-0.00010716,0.00007757,-0.0 0064608,-0.00019737,0.00050344,0.00052233,-0.00026210,-0.00163380,0.00 080505,-0.00185103,-0.00833949,-0.04119231,-0.04604886,-0.00048873,0.0 0072256,-0.00048221,0.00005344,-0.00002067,0.00019168,0.00003815,-0.00 000005,0.00003069,0.00006449,0.00004578,0.00026923,0.00041206,0.000057 45,0.00025634,0.00465289,-0.01658453,-0.00170695,0.00030214,0.00028043 ,-0.00002522,-0.00007623,-0.00034055,-0.00001125,-0.00232994,0.0481845 8,0.03953952,0.00407476,0.00363337,-0.00068752,0.00407361,-0.00363594, -0.00068319,-0.00162503,-0.00031459,0.00069451,0.00065132,-0.00151070, -0.00038847,0.00065189,0.00151007,-0.00039023,-0.00162466,0.00031615,0 .00069428,-0.00329722,0.00207674,-0.00401252,-0.00329730,-0.00207915,- 0.00401072,0.00010957,0.00001788,0.00017796,0.00004450,-0.00001437,0.0 0009479,0.00004454,0.00001443,0.00009473,0.00010948,-0.00001777,0.0001 7792,0.00012348,-0.00014836,0.00041718,0.00012330,0.00014854,0.0004169 4,-0.00011222,0.00008979,0.00011170,-0.00011226,-0.00008949,0.00011183 ,0.06860515,-0.00115416,0.00025829,-0.00008719,0.00114964,0.00026128,0 .00008526,-0.00048855,-0.00001594,-0.00030286,0.00026336,0.00028874,-0 .00006081,-0.00026461,0.00028714,0.00006133,0.00049037,-0.00001597,0.0 0030224,-0.00188485,0.00169771,0.00139639,0.00188707,0.00169481,-0.001 39981,0.00016538,-0.00011328,0.00012929,-0.00006885,-0.00007519,0.0000 8635,0.00006922,-0.00007573,-0.00008672,-0.00016557,-0.00011387,-0.000 12946,0.00051527,-0.00055717,0.00013563,-0.00051626,-0.00055718,-0.000 13443,-0.00000256,0.00025139,-0.00004763,0.00000265,0.00025019,0.00004 697,-0.00009725,0.00674211,-0.00232014,-0.00147351,-0.00164974,-0.0023 2081,0.00147234,-0.00165158,0.00090693,0.00000906,-0.00026335,-0.00091 406,0.00092776,0.00057780,-0.00091418,-0.00092699,0.00057882,0.0009063 5,-0.00000978,-0.00026370,-0.00009328,0.00113992,-0.00278894,-0.000096 04,-0.00114515,-0.00278594,-0.00006813,0.00044367,-0.00018822,0.000364 64,0.00034257,-0.00034606,0.00036440,-0.00034306,-0.00034556,-0.000068 14,-0.00044373,-0.00018754,-0.00057585,0.00002177,0.00062030,-0.000575 25,-0.00002012,0.00062049,-0.00006512,0.00109704,-0.00026971,-0.000065 63,-0.00109762,-0.00026847,-0.14063929,0.00030356,0.46647291,-0.000050 24,-0.00064643,-0.00039178,-0.00004947,0.00064619,-0.00039240,0.000275 88,-0.00008543,-0.00009830,-0.00065234,0.00037491,0.00032035,-0.000652 66,-0.00037410,0.00032082,0.00027605,0.00008515,-0.00009837,-0.0036570 8,0.00255691,-0.00289199,-0.00365910,-0.00255797,-0.00288836,0.0000237 9,0.00046447,0.00001238,0.00040584,0.00030606,-0.00020464,0.00040575,- 0.00030652,-0.00020431,0.00002354,-0.00046448,0.00001293,-0.00193652,0 .00044246,0.00050861,-0.00193663,-0.00044124,0.00050918,-0.00033135,0. 00109748,0.00006585,-0.00033201,-0.00109718,0.00006732,-0.01189746,0.0 0000267,-0.00120778,0.42373287,-0.00100221,0.00041853,-0.00029650,0.00 100700,0.00041347,0.00029488,-0.00027306,-0.00007595,-0.00005055,0.000 30528,0.00028217,-0.00004590,-0.00030400,0.00028429,0.00004508,0.00027 116,-0.00007595,0.00005192,0.00176918,0.00142058,-0.00134198,-0.001776 17,0.00142126,0.00134145,0.00006285,-0.00003447,-0.00001759,-0.0001012 2,-0.00006766,0.00005802,0.00010087,-0.00006757,-0.00005785,-0.0000628 9,-0.00003407,0.00001756,-0.00020228,-0.00060765,-0.00010190,0.0002054 8,-0.00060613,0.00010282,0.00032896,0.00015265,-0.00036967,-0.00032858 ,0.00015403,0.00036914,0.00002053,0.00280349,-0.00001056,-0.00020408,0 .00711163,0.00387569,0.00393071,-0.00112113,0.00387269,-0.00393431,-0. 00111684,-0.00147468,-0.00009396,0.00104267,0.00071064,-0.00148182,-0. 00028696,0.00071169,0.00148082,-0.00028875,-0.00147496,0.00009596,0.00 104250,-0.00791856,0.00246493,-0.00016772,-0.00791761,-0.00246313,-0.0 0016640,-0.00001493,-0.00010990,-0.00005555,-0.00010658,-0.00005087,-0 .00000612,-0.00010668,0.00005099,-0.00000611,-0.00001481,0.00010988,-0 .00005570,0.00219370,-0.00109506,0.00037726,0.00219396,0.00109520,0.00 037585,0.00013048,-0.00024240,-0.00026886,0.00013098,0.00024184,-0.000 26958,0.02903894,-0.00001759,-0.01561585,-0.18229997,0.00009981,0.1046 8904,-0.05955592,-0.03157003,0.00501953,-0.05955008,0.03160429,0.00498 170,0.01438385,0.00155389,-0.01044029,-0.00615555,0.01459341,0.0028930 5,-0.00616169,-0.01458728,0.00291001,0.01438177,-0.00157264,-0.0104378 0,0.04872265,-0.01003544,0.02604672,0.04873160,0.01003867,0.02603687,- 0.00012900,-0.00029254,-0.00004146,-0.00018100,-0.00024011,0.00028353, -0.00018102,0.00024061,0.00028331,-0.00012871,0.00029263,-0.00004178,- 0.00082331,0.00485924,-0.01281768,-0.00082672,-0.00487434,-0.01281684, 0.00062253,-0.00291255,-0.00029105,0.00062510,0.00291015,-0.00029359,- 0.05664504,0.00009701,0.14738170,-0.39999388,0.00018319,0.15847313,0.4 6286828,0.01895504,0.00164369,0.00133722,-0.01898128,0.00167603,-0.001 32649,0.00293855,0.00046247,-0.00140830,-0.00134586,-0.00030248,0.0005 0213,0.00134195,-0.00031259,-0.00050042,-0.00292947,0.00046488,0.00140 114,-0.00929334,-0.01051616,-0.00424109,0.00933542,-0.01050858,0.00425 591,-0.00032950,0.00016938,-0.00004423,0.00027176,0.00017338,-0.000147 09,-0.00027159,0.00017384,0.00014731,0.00032986,0.00016936,0.00004459, 0.00248849,-0.00082095,0.01054912,-0.00250091,-0.00084376,-0.01056826, -0.00262885,-0.00380164,-0.00190381,0.00262663,-0.00379978,0.00191032, 0.00008013,-0.01301144,-0.00028716,0.00020113,-0.01289407,-0.00008109, -0.00028816,0.05187793,-0.04638065,-0.03372190,0.01275364,-0.04634268, 0.03375643,0.01271546,0.01318414,0.00111897,-0.00971993,-0.00561932,0. 01329634,0.00228311,-0.00562706,-0.01329067,0.00229936,0.01318708,-0.0 0113708,-0.00972025,0.05902733,-0.00979936,0.01232404,0.05902091,0.009 79891,0.01230750,0.00018794,-0.00018847,0.00045581,0.00000886,-0.00022 717,0.00047571,0.00000929,0.00022752,0.00047527,0.00018764,0.00018872, 0.00045554,-0.01053976,0.01168959,-0.02214289,-0.01054224,-0.01170979, -0.02211665,-0.00013849,-0.00184510,0.00161355,-0.00014073,0.00185154, 0.00160912,0.11878177,-0.00028052,-0.44224567,0.18885853,-0.00008815,- 0.08810085,-0.32712673,0.00036020,0.53427752||0.00000003,0.00000003,0. ,0.00000006,-0.00000002,0.,-0.00000001,0.,0.,0.,-0.00000002,0.,0.,0.00 000001,0.,0.,0.,0.,-0.00000004,0.,0.00000001,-0.00000004,0.00000004,-0 .00000001,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.00000002,-0.00000002,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,-0.00000001,0.,0.,-0.00000002,0.,0.,0.,0. ,0.|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:35:30 2018.