Entering Link 1 = C:\G09W\l1.exe PID= 4376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 10-Nov-2011 ****************************************** %chk=H:\Module3\DA_exo_MO.chk -------------------------------------------------------- # ram1 scrf=check guess=input geom=connectivity pop=full -------------------------------------------------------- 1/38=1,40=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,70=2,116=1/1,2,3; 4/5=15,35=1/1; 5/5=2,35=1,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.30662 0.69838 -0.6635 C -1.37063 1.3555 0.13425 C -0.96584 0.76104 1.43891 C -0.96584 -0.76104 1.43891 C -1.37063 -1.3555 0.13425 C -2.30662 -0.69838 -0.6635 H -2.91503 1.25467 -1.391 H -1.21179 2.44132 0.03078 H 0.04494 1.14595 1.74484 H 0.04494 -1.14595 1.74484 H -1.21179 -2.44132 0.03078 H -2.91503 -1.25467 -1.391 C 1.42508 -1.13982 -0.23844 C 0.29208 -0.70506 -1.09983 C 0.29208 0.70506 -1.09983 C 1.42508 1.13982 -0.23844 O 2.07724 0. 0.27398 H -0.06612 -1.34696 -1.90815 H -0.06612 1.34696 -1.90815 O 1.88593 2.21878 0.09796 O 1.88593 -2.21878 0.09796 H -1.69281 -1.13059 2.21557 H -1.69281 1.13059 2.21557 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306620 0.698380 -0.663503 2 6 0 -1.370629 1.355499 0.134246 3 6 0 -0.965838 0.761040 1.438914 4 6 0 -0.965838 -0.761040 1.438914 5 6 0 -1.370629 -1.355499 0.134246 6 6 0 -2.306620 -0.698380 -0.663503 7 1 0 -2.915029 1.254674 -1.390997 8 1 0 -1.211789 2.441324 0.030784 9 1 0 0.044941 1.145947 1.744837 10 1 0 0.044941 -1.145947 1.744837 11 1 0 -1.211789 -2.441325 0.030784 12 1 0 -2.915029 -1.254673 -1.390998 13 6 0 1.425083 -1.139818 -0.238441 14 6 0 0.292078 -0.705056 -1.099831 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425083 1.139818 -0.238441 17 8 0 2.077237 0.000000 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066119 1.346960 -1.908150 20 8 0 1.885927 2.218781 0.097965 21 8 0 1.885927 -2.218781 0.097965 22 1 0 -1.692810 -1.130589 2.215571 23 1 0 -1.692810 1.130589 2.215571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519077 1.522081 0.000000 5 C 2.393930 2.710997 2.519077 1.489763 0.000000 6 C 1.396761 2.393930 2.889249 2.494349 1.394376 7 H 1.099487 2.172948 3.471515 3.983823 3.394781 8 H 2.172221 1.102249 2.206055 3.506916 3.801552 9 H 3.395623 2.154473 1.124018 2.179877 3.294704 10 H 3.838161 3.294704 2.179877 1.124018 2.154473 11 H 3.396827 3.801552 3.506916 2.206055 1.102249 12 H 2.171135 3.394781 3.983823 3.471515 2.172948 13 C 4.181537 3.765834 3.484722 2.945080 2.828678 14 C 2.985506 2.921203 3.190143 2.833851 2.170396 15 C 2.635082 2.170396 2.833851 3.190143 2.921202 16 C 3.781686 2.828678 2.945080 3.484722 3.765834 17 O 4.537048 3.707382 3.346126 3.346126 3.707382 18 H 3.279086 3.629933 4.056599 3.515058 2.423469 19 H 2.643793 2.423469 3.515058 4.056599 3.629933 20 O 4.524257 3.369233 3.472134 4.337055 4.835488 21 O 5.164021 4.835488 4.337055 3.472134 3.369233 22 H 3.465683 3.258274 2.170241 1.126167 2.118089 23 H 2.975338 2.118089 1.126167 2.170241 3.258274 6 7 8 9 10 6 C 0.000000 7 H 2.171136 0.000000 8 H 3.396827 2.516074 0.000000 9 H 3.838161 4.313549 2.489046 0.000000 10 H 3.395623 4.935368 4.169636 2.291894 0.000000 11 H 2.172221 4.310788 4.882649 4.169636 2.489046 12 H 1.099487 2.509347 4.310788 4.935368 4.313549 13 C 3.781686 5.089062 4.455352 3.326095 2.416241 14 C 2.635082 3.769729 3.666008 3.402855 2.889221 15 C 2.985505 3.266863 2.560183 2.889221 3.402855 16 C 4.181537 4.492010 2.952879 2.416241 3.326095 17 O 4.537048 5.410091 4.103279 2.758050 2.758050 18 H 2.643793 3.892587 4.407167 4.423939 3.660199 19 H 3.279086 2.896938 2.503929 3.660199 4.423939 20 O 5.164021 5.118173 3.106426 2.693026 4.174064 21 O 4.524257 6.109916 5.596154 4.174064 2.693026 22 H 2.975338 4.493399 4.214646 2.902410 1.800446 23 H 3.465683 3.810060 2.592818 1.800446 2.902410 11 12 13 14 15 11 H 0.000000 12 H 2.516074 0.000000 13 C 2.952879 4.492010 0.000000 14 C 2.560183 3.266863 1.488191 0.000000 15 C 3.666008 3.769729 2.330075 1.410111 0.000000 16 C 4.455352 5.089062 2.279637 2.330075 1.488190 17 O 4.103280 5.410091 1.409634 2.360350 2.360350 18 H 2.503929 2.896938 2.248226 1.092578 2.234380 19 H 4.407167 3.892587 3.345995 2.234380 1.092578 20 O 5.596154 6.109916 3.406719 3.538910 2.503284 21 O 3.106427 5.118173 1.220535 2.503284 3.538910 22 H 2.592818 3.810060 3.967810 3.887512 4.277997 23 H 4.214646 4.493399 4.571453 4.277998 3.887512 16 17 18 19 20 16 C 0.000000 17 O 1.409634 0.000000 18 H 3.345995 3.342151 0.000000 19 H 2.248226 3.342151 2.693920 0.000000 20 O 1.220535 2.233958 4.533155 2.931732 0.000000 21 O 3.406719 2.233958 2.931732 4.533155 4.437562 22 H 4.571453 4.388765 4.438245 5.078332 5.339466 23 H 3.967810 4.388765 5.078332 4.438245 4.298346 21 22 23 21 O 0.000000 22 H 4.298346 0.000000 23 H 5.339466 2.261178 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398191 -2.366891 0.698380 2 6 0 0.288503 -1.346630 1.355499 3 6 0 1.538977 -0.796786 0.761040 4 6 0 1.538977 -0.796786 -0.761040 5 6 0 0.288503 -1.346630 -1.355499 6 6 0 -0.398191 -2.366891 -0.698380 7 1 0 -1.052155 -3.053725 1.254674 8 1 0 0.167729 -1.200520 2.441324 9 1 0 1.728541 0.242122 1.145947 10 1 0 1.728541 0.242122 -1.145947 11 1 0 0.167729 -1.200520 -2.441324 12 1 0 -1.052155 -3.053725 -1.254674 13 6 0 -0.398191 1.388942 -1.139818 14 6 0 -1.125820 0.165730 -0.705055 15 6 0 -1.125820 0.165730 0.705055 16 6 0 -0.398191 1.388942 1.139818 17 8 0 0.037132 2.094898 0.000000 18 1 0 -1.888408 -0.281647 -1.346960 19 1 0 -1.888408 -0.281647 1.346960 20 8 0 -0.116102 1.884897 2.218781 21 8 0 -0.116102 1.884897 -2.218781 22 1 0 2.392918 -1.431189 -1.130589 23 1 0 2.392918 -1.431189 1.130589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200789 0.8808643 0.6754189 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605369724 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 32 30 NBsUse= 62 1.00D-04 NBFU= 32 30 Initial guess read from file: "H:\Module3\DA_exo_unfreeze_coordination_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.470857 0.470857 0.527535 0.527535 Ang= 236.18 deg. Initial guess 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') (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") 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198513870E-01 A.U. after 2 cycles Convg = 0.5605D-08 -V/T = 0.9989 ********************************************************************** 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') (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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 1 1 C 1S 0.13697 0.34565 0.00926 0.04427 -0.05554 2 1PX 0.01953 0.05158 0.00164 0.00867 -0.03242 3 1PY 0.04079 0.07460 0.00499 0.00551 0.00728 4 1PZ -0.02056 -0.05537 0.00571 -0.00646 0.01006 5 2 C 1S 0.15883 0.32831 0.02937 0.04129 -0.06108 6 1PX -0.00292 0.01033 -0.00189 0.00736 -0.06611 7 1PY 0.00892 -0.03458 0.00901 -0.00815 0.03113 8 1PZ -0.04355 -0.09159 0.00105 -0.00709 0.01828 9 3 C 1S 0.14552 0.29657 0.01737 0.04393 -0.18411 10 1PX -0.03918 -0.06608 -0.00656 -0.00533 -0.00565 11 1PY -0.00361 -0.04068 0.00331 -0.00694 0.01983 12 1PZ -0.01974 -0.04303 0.00901 -0.00424 0.03334 13 4 C 1S 0.14552 0.29657 -0.01737 0.04393 -0.18411 14 1PX -0.03918 -0.06608 0.00656 -0.00533 -0.00565 15 1PY -0.00361 -0.04068 -0.00331 -0.00694 0.01983 16 1PZ 0.01974 0.04303 0.00901 0.00424 -0.03334 17 5 C 1S 0.15883 0.32831 -0.02937 0.04129 -0.06108 18 1PX -0.00292 0.01033 0.00189 0.00736 -0.06611 19 1PY 0.00892 -0.03458 -0.00901 -0.00815 0.03113 20 1PZ 0.04355 0.09159 0.00105 0.00709 -0.01828 21 6 C 1S 0.13697 0.34565 -0.00926 0.04427 -0.05554 22 1PX 0.01953 0.05158 -0.00164 0.00867 -0.03242 23 1PY 0.04079 0.07460 -0.00499 0.00551 0.00728 24 1PZ 0.02056 0.05537 0.00571 0.00646 -0.01006 25 7 H 1S 0.03400 0.08966 0.00314 0.01203 -0.01242 26 8 H 1S 0.04655 0.08599 0.01501 0.01391 -0.00850 27 9 H 1S 0.05888 0.07906 0.01736 0.01416 -0.05512 28 10 H 1S 0.05888 0.07906 -0.01736 0.01416 -0.05512 29 11 H 1S 0.04655 0.08599 -0.01501 0.01391 -0.00850 30 12 H 1S 0.03400 0.08966 -0.00314 0.01203 -0.01242 31 13 C 1S 0.37144 -0.16133 -0.33439 0.05818 0.08511 32 1PX 0.02220 -0.02894 -0.04694 0.02488 -0.11874 33 1PY 0.02288 -0.07826 -0.07952 0.04233 -0.17798 34 1PZ 0.06833 0.00106 0.17588 -0.29554 -0.00664 35 14 C 1S 0.27311 0.05624 -0.06789 -0.09398 0.48717 36 1PX 0.05399 0.01011 -0.02127 -0.00610 -0.00803 37 1PY 0.05958 -0.06793 -0.03431 -0.02408 0.03899 38 1PZ 0.05240 0.01356 0.04504 -0.05796 0.11730 39 15 C 1S 0.27311 0.05624 0.06789 -0.09398 0.48717 40 1PX 0.05399 0.01011 0.02127 -0.00610 -0.00803 41 1PY 0.05958 -0.06793 0.03431 -0.02408 0.03899 42 1PZ -0.05240 -0.01356 0.04504 0.05796 -0.11730 43 16 C 1S 0.37144 -0.16133 0.33439 0.05818 0.08511 44 1PX 0.02220 -0.02894 0.04694 0.02488 -0.11874 45 1PY 0.02288 -0.07826 0.07952 0.04233 -0.17798 46 1PZ -0.06833 -0.00106 0.17588 0.29554 0.00664 47 17 O 1S 0.48283 -0.29352 0.00000 -0.46088 -0.46407 48 1PX -0.07489 0.03636 0.00000 0.05743 -0.01436 49 1PY -0.12805 0.04699 0.00000 0.09342 -0.01463 50 1PZ 0.00000 0.00000 0.12222 0.00000 0.00000 51 18 H 1S 0.07163 0.03081 -0.02593 -0.01434 0.15379 52 19 H 1S 0.07163 0.03081 0.02593 -0.01434 0.15379 53 20 O 1S 0.22133 -0.18462 0.54544 0.50952 -0.06029 54 1PX -0.01931 0.01365 -0.04186 -0.03530 -0.02175 55 1PY -0.03830 0.01640 -0.07516 -0.06357 -0.02919 56 1PZ -0.09493 0.06419 -0.15915 -0.09967 0.01851 57 21 O 1S 0.22133 -0.18462 -0.54544 0.50952 -0.06029 58 1PX -0.01931 0.01365 0.04186 -0.03530 -0.02175 59 1PY -0.03830 0.01640 0.07516 -0.06357 -0.02919 60 1PZ 0.09493 -0.06419 -0.15915 0.09967 -0.01851 61 22 H 1S 0.04081 0.09350 -0.00488 0.01565 -0.07087 62 23 H 1S 0.04081 0.09350 0.00488 0.01565 -0.07087 6 7 8 9 10 O O O O O Eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 1 1 C 1S 0.42658 0.24613 0.07555 -0.29951 -0.21355 2 1PX -0.02566 0.05513 0.02236 0.01434 0.11342 3 1PY -0.00570 0.08327 0.00724 -0.02490 0.18170 4 1PZ -0.09926 0.14728 0.04463 -0.17321 0.22322 5 2 C 1S 0.02151 0.48297 0.08469 -0.03546 0.39326 6 1PX -0.14996 0.01123 0.03208 0.24150 -0.01950 7 1PY -0.13418 -0.02772 -0.05972 0.17983 0.01969 8 1PZ -0.01736 -0.00500 -0.00398 0.00420 0.10851 9 3 C 1S -0.41531 0.24677 0.05589 0.37845 -0.17219 10 1PX -0.02503 -0.08098 -0.00581 0.00994 -0.17127 11 1PY -0.02739 -0.03822 -0.02531 0.01506 -0.06422 12 1PZ 0.07958 0.12406 0.02775 0.17815 0.15657 13 4 C 1S -0.41531 -0.24677 -0.05589 -0.37845 -0.17219 14 1PX -0.02503 0.08098 0.00581 -0.00994 -0.17127 15 1PY -0.02739 0.03822 0.02531 -0.01506 -0.06422 16 1PZ -0.07958 0.12406 0.02775 0.17815 -0.15657 17 5 C 1S 0.02151 -0.48297 -0.08469 0.03546 0.39326 18 1PX -0.14996 -0.01123 -0.03208 -0.24150 -0.01950 19 1PY -0.13418 0.02772 0.05972 -0.17983 0.01969 20 1PZ 0.01736 -0.00500 -0.00398 0.00420 -0.10851 21 6 C 1S 0.42658 -0.24613 -0.07555 0.29951 -0.21355 22 1PX -0.02566 -0.05513 -0.02236 -0.01434 0.11342 23 1PY -0.00570 -0.08327 -0.00724 0.02490 0.18170 24 1PZ 0.09926 0.14728 0.04463 -0.17321 -0.22322 25 7 H 1S 0.15062 0.09046 0.03213 -0.16577 -0.12566 26 8 H 1S -0.00030 0.18257 0.02195 -0.01377 0.22347 27 9 H 1S -0.15776 0.09052 0.00599 0.19074 -0.08907 28 10 H 1S -0.15776 -0.09052 -0.00599 -0.19074 -0.08907 29 11 H 1S -0.00030 -0.18257 -0.02195 0.01377 0.22347 30 12 H 1S 0.15062 -0.09046 -0.03213 0.16577 -0.12566 31 13 C 1S -0.02015 -0.03624 0.37413 -0.02216 -0.06233 32 1PX 0.01200 0.01258 -0.06566 -0.03799 0.02660 33 1PY 0.05171 0.05399 -0.10407 -0.02208 0.01300 34 1PZ -0.00343 -0.02188 0.11167 -0.01952 -0.02101 35 14 C 1S -0.06305 -0.10677 0.32419 0.06516 -0.00559 36 1PX -0.01885 -0.02820 0.03653 -0.01804 0.01669 37 1PY -0.03242 0.02134 0.10094 -0.02147 -0.08645 38 1PZ -0.01494 0.05912 -0.16922 -0.03751 -0.03621 39 15 C 1S -0.06305 0.10677 -0.32419 -0.06516 -0.00559 40 1PX -0.01885 0.02820 -0.03653 0.01804 0.01669 41 1PY -0.03242 -0.02134 -0.10094 0.02147 -0.08645 42 1PZ 0.01494 0.05912 -0.16922 -0.03751 0.03621 43 16 C 1S -0.02015 0.03624 -0.37413 0.02216 -0.06233 44 1PX 0.01200 -0.01258 0.06566 0.03799 0.02660 45 1PY 0.05171 -0.05399 0.10407 0.02208 0.01300 46 1PZ 0.00343 -0.02188 0.11167 -0.01952 0.02101 47 17 O 1S 0.11741 0.00000 0.00000 0.00000 0.08629 48 1PX -0.00493 0.00000 0.00000 0.00000 0.03513 49 1PY 0.01288 0.00000 0.00000 0.00000 0.04819 50 1PZ 0.00000 0.00519 -0.25582 0.06211 0.00000 51 18 H 1S -0.00318 -0.05878 0.14623 0.05728 0.02579 52 19 H 1S -0.00318 0.05878 -0.14623 -0.05728 0.02579 53 20 O 1S 0.03390 -0.07897 0.30166 -0.02812 0.02532 54 1PX -0.00160 0.00121 0.03801 0.01653 0.01125 55 1PY 0.01016 -0.01041 0.06127 0.00042 0.00603 56 1PZ -0.00549 0.00665 0.09873 -0.02099 0.01802 57 21 O 1S 0.03390 0.07897 -0.30166 0.02812 0.02532 58 1PX -0.00160 -0.00121 -0.03801 -0.01653 0.01125 59 1PY 0.01016 0.01041 -0.06127 -0.00042 0.00603 60 1PZ 0.00549 0.00665 0.09873 -0.02099 -0.01802 61 22 H 1S -0.14609 -0.09323 -0.03097 -0.17954 -0.09280 62 23 H 1S -0.14609 0.09323 0.03097 0.17954 -0.09280 11 12 13 14 15 O O O O O Eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 1 1 C 1S 0.10228 0.01912 0.01771 -0.03330 -0.01491 2 1PX 0.01331 0.03543 -0.15322 0.18354 0.01230 3 1PY -0.00642 -0.01729 -0.11091 0.16334 0.12586 4 1PZ 0.05877 0.02624 0.09853 -0.10549 -0.15106 5 2 C 1S 0.02373 0.07060 -0.00703 -0.01986 -0.03489 6 1PX -0.00134 0.02418 -0.05740 0.04256 -0.05039 7 1PY -0.08600 -0.01877 0.03840 -0.08185 0.10772 8 1PZ -0.01224 0.03846 0.18855 -0.22575 -0.16967 9 3 C 1S -0.01835 -0.04346 0.02616 0.00197 -0.02452 10 1PX 0.00342 -0.03922 0.12287 -0.06034 -0.15503 11 1PY -0.01236 -0.00275 0.08848 -0.18557 0.14414 12 1PZ -0.00935 0.04863 0.06255 -0.11575 -0.07211 13 4 C 1S 0.01835 -0.04346 0.02616 0.00197 -0.02452 14 1PX -0.00342 -0.03922 0.12287 -0.06034 -0.15503 15 1PY 0.01236 -0.00275 0.08848 -0.18557 0.14414 16 1PZ -0.00935 -0.04863 -0.06255 0.11575 0.07211 17 5 C 1S -0.02373 0.07060 -0.00703 -0.01986 -0.03489 18 1PX 0.00134 0.02418 -0.05740 0.04256 -0.05039 19 1PY 0.08600 -0.01877 0.03840 -0.08185 0.10772 20 1PZ -0.01224 -0.03846 -0.18855 0.22575 0.16967 21 6 C 1S -0.10228 0.01912 0.01771 -0.03330 -0.01491 22 1PX -0.01331 0.03543 -0.15322 0.18354 0.01230 23 1PY 0.00642 -0.01729 -0.11091 0.16334 0.12586 24 1PZ 0.05877 -0.02624 -0.09853 0.10549 0.15106 25 7 H 1S 0.05690 0.00927 0.14428 -0.18817 -0.11486 26 8 H 1S -0.00842 0.04933 0.12828 -0.16426 -0.11148 27 9 H 1S -0.00995 -0.00362 0.09484 -0.16062 0.06426 28 10 H 1S 0.00995 -0.00362 0.09484 -0.16062 0.06426 29 11 H 1S 0.00842 0.04933 0.12828 -0.16426 -0.11148 30 12 H 1S -0.05690 0.00927 0.14428 -0.18817 -0.11486 31 13 C 1S -0.15366 0.34324 0.05025 0.05795 0.01474 32 1PX -0.16953 -0.03363 0.01002 -0.14535 0.27835 33 1PY -0.27359 -0.08298 0.04851 0.15584 -0.11375 34 1PZ -0.14919 0.01658 -0.23905 -0.14319 -0.11753 35 14 C 1S 0.26793 -0.20589 0.04218 0.01657 0.01482 36 1PX -0.03215 0.18917 -0.14768 -0.12972 0.12784 37 1PY -0.00881 0.23299 -0.10550 -0.01557 -0.14989 38 1PZ -0.15527 -0.15960 -0.18383 -0.03879 -0.00044 39 15 C 1S -0.26793 -0.20589 0.04218 0.01657 0.01482 40 1PX 0.03215 0.18917 -0.14768 -0.12972 0.12784 41 1PY 0.00881 0.23299 -0.10550 -0.01557 -0.14989 42 1PZ -0.15527 0.15960 0.18383 0.03879 0.00044 43 16 C 1S 0.15366 0.34324 0.05025 0.05795 0.01474 44 1PX 0.16953 -0.03363 0.01002 -0.14535 0.27835 45 1PY 0.27359 -0.08298 0.04851 0.15584 -0.11375 46 1PZ -0.14919 -0.01658 0.23905 0.14319 0.11753 47 17 O 1S 0.00000 -0.29166 0.13764 0.04876 0.05292 48 1PX 0.00000 -0.12552 0.14141 -0.14687 0.40659 49 1PY 0.00000 -0.22224 0.25472 0.25723 -0.07363 50 1PZ 0.51821 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.17784 -0.16345 0.18822 0.07515 -0.01076 52 19 H 1S -0.17784 -0.16345 0.18822 0.07515 -0.01076 53 20 O 1S -0.14435 -0.22788 -0.20244 -0.13895 -0.09227 54 1PX 0.05035 -0.05718 -0.09177 -0.18582 0.15958 55 1PY 0.07820 -0.11224 -0.14822 -0.00927 -0.17567 56 1PZ -0.17859 -0.16552 -0.21807 -0.18704 -0.12057 57 21 O 1S 0.14435 -0.22788 -0.20244 -0.13895 -0.09227 58 1PX -0.05035 -0.05718 -0.09177 -0.18582 0.15958 59 1PY -0.07820 -0.11224 -0.14822 -0.00927 -0.17567 60 1PZ -0.17859 0.16552 0.21807 0.18704 0.12057 61 22 H 1S 0.00379 -0.02461 0.05604 0.01101 -0.16348 62 23 H 1S -0.00379 -0.02461 0.05604 0.01101 -0.16348 16 17 18 19 20 O O O O O Eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 1 1 C 1S 0.23931 -0.09128 0.00675 0.00477 -0.00341 2 1PX -0.07614 0.05492 -0.01859 0.13045 -0.00492 3 1PY -0.12421 0.04773 -0.06622 0.02627 -0.24645 4 1PZ 0.11656 -0.04006 -0.15812 0.13214 -0.21785 5 2 C 1S -0.23348 0.12543 0.00075 -0.03011 0.01710 6 1PX 0.01907 0.01934 0.09900 -0.03608 0.32856 7 1PY -0.12048 0.01909 0.12594 -0.21129 0.12916 8 1PZ -0.15034 0.08336 -0.02386 0.00105 0.05666 9 3 C 1S 0.18045 -0.09883 0.00338 -0.01616 -0.01556 10 1PX 0.15400 -0.08432 -0.15268 0.24478 -0.12492 11 1PY 0.03061 -0.02770 0.03533 -0.28089 -0.24400 12 1PZ 0.05879 -0.03090 0.04018 -0.03686 0.28410 13 4 C 1S -0.18045 0.09883 0.00338 -0.01616 -0.01556 14 1PX -0.15400 0.08432 -0.15268 0.24478 -0.12492 15 1PY -0.03061 0.02770 0.03533 -0.28089 -0.24400 16 1PZ 0.05879 -0.03090 -0.04018 0.03686 -0.28410 17 5 C 1S 0.23348 -0.12543 0.00075 -0.03011 0.01710 18 1PX -0.01907 -0.01934 0.09900 -0.03608 0.32856 19 1PY 0.12048 -0.01909 0.12594 -0.21129 0.12916 20 1PZ -0.15034 0.08336 0.02386 -0.00105 -0.05666 21 6 C 1S -0.23931 0.09128 0.00675 0.00477 -0.00341 22 1PX 0.07614 -0.05492 -0.01859 0.13045 -0.00492 23 1PY 0.12421 -0.04773 -0.06622 0.02627 -0.24645 24 1PZ 0.11656 -0.04006 0.15812 -0.13214 0.21785 25 7 H 1S 0.24043 -0.10408 -0.01586 -0.01761 0.03401 26 8 H 1S -0.22612 0.11859 -0.00530 -0.03009 0.03488 27 9 H 1S 0.13287 -0.07739 0.00778 -0.15932 -0.11500 28 10 H 1S -0.13287 0.07739 0.00778 -0.15932 -0.11500 29 11 H 1S 0.22612 -0.11859 -0.00530 -0.03009 0.03488 30 12 H 1S -0.24043 0.10408 -0.01586 -0.01761 0.03401 31 13 C 1S -0.06620 -0.09430 -0.03880 0.00231 -0.01226 32 1PX 0.05700 0.01640 -0.20886 0.08860 0.08551 33 1PY 0.06881 0.05552 -0.23429 -0.21043 0.03435 34 1PZ 0.13652 0.28691 -0.05400 -0.04269 -0.05281 35 14 C 1S 0.04172 0.17232 -0.01217 0.02397 0.04211 36 1PX -0.01258 -0.09179 0.07485 0.01522 -0.01987 37 1PY -0.07396 -0.05341 0.13514 0.07876 0.01367 38 1PZ -0.02046 -0.07644 -0.24457 -0.05994 0.19541 39 15 C 1S -0.04172 -0.17232 -0.01217 0.02397 0.04211 40 1PX 0.01258 0.09179 0.07485 0.01522 -0.01987 41 1PY 0.07396 0.05341 0.13514 0.07876 0.01367 42 1PZ -0.02046 -0.07644 0.24457 0.05994 -0.19541 43 16 C 1S 0.06620 0.09430 -0.03880 0.00231 -0.01226 44 1PX -0.05700 -0.01640 -0.20886 0.08860 0.08551 45 1PY -0.06881 -0.05552 -0.23429 -0.21043 0.03435 46 1PZ 0.13652 0.28691 0.05400 0.04269 0.05281 47 17 O 1S 0.00000 0.00000 0.20411 0.09070 0.00687 48 1PX 0.00000 0.00000 0.05422 0.35291 0.12925 49 1PY 0.00000 0.00000 0.27109 -0.07114 0.02838 50 1PZ -0.17817 -0.28237 0.00000 0.00000 0.00000 51 18 H 1S 0.05746 0.17724 0.01535 0.00618 -0.06241 52 19 H 1S -0.05746 -0.17724 0.01535 0.00618 -0.06241 53 20 O 1S -0.09078 -0.19942 0.07272 0.01592 -0.03951 54 1PX -0.09458 -0.14693 -0.17204 0.08012 0.06096 55 1PY -0.14373 -0.27704 -0.17570 -0.20326 -0.01340 56 1PZ -0.08085 -0.23176 0.31246 0.11125 -0.11403 57 21 O 1S 0.09078 0.19942 0.07272 0.01592 -0.03951 58 1PX 0.09458 0.14693 -0.17204 0.08012 0.06096 59 1PY 0.14373 0.27704 -0.17570 -0.20326 -0.01340 60 1PZ -0.08085 -0.23176 -0.31246 -0.11125 0.11403 61 22 H 1S -0.16220 0.08595 -0.08960 0.23884 0.09397 62 23 H 1S 0.16220 -0.08595 -0.08960 0.23884 0.09397 21 22 23 24 25 O O O O O Eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 1 1 C 1S 0.02072 0.00778 0.00399 -0.01626 0.03876 2 1PX -0.05092 0.10048 -0.01952 -0.17542 0.13738 3 1PY -0.04232 0.04928 -0.01658 -0.20483 0.18281 4 1PZ 0.01582 -0.00460 0.18479 0.03090 -0.27296 5 2 C 1S -0.01570 0.04934 0.01132 -0.04970 -0.00655 6 1PX -0.03940 0.08753 -0.05672 -0.03185 -0.09079 7 1PY 0.05026 -0.08143 -0.05747 0.08890 -0.04399 8 1PZ 0.05687 -0.12321 0.00016 0.40799 0.08486 9 3 C 1S -0.02629 -0.00780 0.00666 -0.02065 -0.05327 10 1PX -0.01305 -0.06786 0.00170 0.13146 0.26541 11 1PY 0.09998 -0.11024 0.06022 0.10124 0.15712 12 1PZ -0.00783 -0.01038 -0.08795 0.02579 0.31785 13 4 C 1S 0.02629 0.00780 0.00666 0.02065 -0.05327 14 1PX 0.01305 0.06786 0.00170 -0.13146 0.26541 15 1PY -0.09998 0.11024 0.06022 -0.10124 0.15712 16 1PZ -0.00783 -0.01038 0.08795 0.02579 -0.31785 17 5 C 1S 0.01570 -0.04934 0.01132 0.04970 -0.00655 18 1PX 0.03940 -0.08753 -0.05672 0.03185 -0.09079 19 1PY -0.05026 0.08143 -0.05747 -0.08890 -0.04399 20 1PZ 0.05687 -0.12321 -0.00016 0.40799 -0.08486 21 6 C 1S -0.02072 -0.00778 0.00399 0.01626 0.03876 22 1PX 0.05092 -0.10048 -0.01952 0.17542 0.13738 23 1PY 0.04232 -0.04928 -0.01658 0.20483 0.18281 24 1PZ 0.01582 -0.00460 -0.18479 0.03090 0.27296 25 7 H 1S 0.05988 -0.06955 0.08980 0.18827 -0.24935 26 8 H 1S 0.04498 -0.08695 -0.00332 0.30277 0.06644 27 9 H 1S 0.07808 -0.10247 0.01702 0.07855 0.21076 28 10 H 1S -0.07808 0.10247 0.01702 -0.07855 0.21076 29 11 H 1S -0.04498 0.08695 -0.00332 -0.30277 0.06644 30 12 H 1S -0.05988 0.06955 0.08980 -0.18827 -0.24935 31 13 C 1S -0.06085 -0.11576 -0.03834 -0.02391 -0.00934 32 1PX -0.22617 0.26156 -0.06940 0.14759 -0.03432 33 1PY 0.29548 0.10965 -0.00635 -0.03037 0.00370 34 1PZ -0.10195 -0.16695 -0.13792 -0.04331 -0.01856 35 14 C 1S 0.03821 0.05931 0.02493 0.04498 -0.00165 36 1PX -0.18555 -0.16485 0.21362 -0.01807 0.03538 37 1PY -0.09351 -0.23797 0.08343 -0.07621 0.02314 38 1PZ -0.03907 -0.06576 0.39643 -0.02228 0.08317 39 15 C 1S -0.03821 -0.05931 0.02493 -0.04498 -0.00165 40 1PX 0.18555 0.16485 0.21362 0.01807 0.03538 41 1PY 0.09351 0.23797 0.08343 0.07621 0.02314 42 1PZ -0.03907 -0.06576 -0.39643 -0.02228 -0.08317 43 16 C 1S 0.06085 0.11576 -0.03834 0.02391 -0.00934 44 1PX 0.22617 -0.26156 -0.06940 -0.14759 -0.03432 45 1PY -0.29548 -0.10965 -0.00635 0.03037 0.00370 46 1PZ -0.10195 -0.16695 0.13792 -0.04331 0.01856 47 17 O 1S 0.00000 0.00000 0.11310 0.00000 0.01705 48 1PX 0.00000 0.00000 0.06581 0.00000 -0.03686 49 1PY 0.00000 0.00000 0.38224 0.00000 0.09378 50 1PZ 0.03606 0.06202 0.00000 0.02710 0.00000 51 18 H 1S 0.16418 0.23366 -0.30181 0.06115 -0.06894 52 19 H 1S -0.16418 -0.23366 -0.30181 -0.06115 -0.06894 53 20 O 1S 0.06203 0.09391 -0.03958 0.02076 -0.00355 54 1PX 0.36716 -0.23515 -0.13010 -0.18538 -0.03846 55 1PY -0.24825 0.06723 -0.09269 0.08036 -0.01472 56 1PZ 0.18421 0.27776 -0.03710 0.07837 0.01215 57 21 O 1S -0.06203 -0.09391 -0.03958 -0.02076 -0.00355 58 1PX -0.36716 0.23515 -0.13010 0.18538 -0.03846 59 1PY 0.24825 -0.06723 -0.09269 -0.08036 -0.01472 60 1PZ 0.18421 0.27776 0.03710 0.07837 -0.01215 61 22 H 1S 0.06499 -0.00102 -0.04324 -0.03154 0.14869 62 23 H 1S -0.06499 0.00102 -0.04324 0.03154 0.14869 26 27 28 29 30 O O O O O Eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 1 1 C 1S 0.03782 0.04313 0.01062 -0.00460 -0.01392 2 1PX 0.30089 -0.10293 -0.12361 -0.03865 -0.20099 3 1PY -0.13888 -0.04720 -0.25522 0.02007 0.13529 4 1PZ 0.17949 -0.00090 -0.00327 -0.12043 0.20703 5 2 C 1S -0.00740 0.02665 0.00662 0.01638 -0.01033 6 1PX 0.15690 0.03379 0.33254 -0.04146 -0.00326 7 1PY -0.22979 0.22057 0.13382 0.04476 0.06306 8 1PZ -0.07180 -0.15494 -0.00326 0.10880 -0.26616 9 3 C 1S -0.00242 0.01909 -0.01634 0.00558 -0.00482 10 1PX -0.10548 -0.31463 -0.21792 0.01749 -0.00879 11 1PY 0.20375 0.29928 -0.30068 -0.01228 -0.04788 12 1PZ 0.13749 0.00304 0.01358 -0.14090 0.35719 13 4 C 1S -0.00242 -0.01909 0.01634 0.00558 -0.00482 14 1PX -0.10548 0.31463 0.21792 0.01749 -0.00879 15 1PY 0.20375 -0.29928 0.30068 -0.01228 -0.04788 16 1PZ -0.13749 0.00304 0.01358 0.14090 -0.35719 17 5 C 1S -0.00740 -0.02665 -0.00662 0.01638 -0.01033 18 1PX 0.15690 -0.03379 -0.33254 -0.04146 -0.00326 19 1PY -0.22979 -0.22057 -0.13382 0.04476 0.06306 20 1PZ 0.07180 -0.15494 -0.00326 -0.10880 0.26616 21 6 C 1S 0.03782 -0.04313 -0.01062 -0.00460 -0.01392 22 1PX 0.30089 0.10293 0.12361 -0.03865 -0.20099 23 1PY -0.13888 0.04720 0.25522 0.02007 0.13529 24 1PZ -0.17949 -0.00090 -0.00327 0.12043 -0.20703 25 7 H 1S 0.02590 0.11300 0.22928 -0.05183 0.12538 26 8 H 1S -0.11025 -0.09984 -0.01594 0.11800 -0.25511 27 9 H 1S 0.19213 0.20179 -0.29013 -0.05350 0.06250 28 10 H 1S 0.19213 -0.20179 0.29013 -0.05350 0.06250 29 11 H 1S -0.11025 0.09984 0.01594 0.11800 -0.25511 30 12 H 1S 0.02590 -0.11300 -0.22928 -0.05183 0.12538 31 13 C 1S -0.00796 0.01325 0.00225 -0.00187 0.00547 32 1PX -0.01325 0.05125 -0.03730 -0.09450 -0.03851 33 1PY 0.00487 -0.04236 0.01270 0.05859 0.02527 34 1PZ -0.00732 0.00911 0.00621 -0.00289 0.00610 35 14 C 1S 0.00160 0.00911 -0.02495 -0.00858 -0.00963 36 1PX -0.25362 -0.05341 0.03540 -0.00794 0.10449 37 1PY 0.17794 0.02900 -0.01332 0.03379 -0.13064 38 1PZ 0.03740 -0.01107 0.01614 0.03748 -0.03988 39 15 C 1S 0.00160 -0.00911 0.02495 -0.00858 -0.00963 40 1PX -0.25362 0.05341 -0.03540 -0.00794 0.10449 41 1PY 0.17794 -0.02900 0.01332 0.03379 -0.13064 42 1PZ -0.03740 -0.01107 0.01614 -0.03748 0.03988 43 16 C 1S -0.00796 -0.01325 -0.00225 -0.00187 0.00547 44 1PX -0.01325 -0.05125 0.03730 -0.09450 -0.03851 45 1PY 0.00487 0.04236 -0.01270 0.05859 0.02527 46 1PZ 0.00732 0.00911 0.00621 0.00289 -0.00610 47 17 O 1S 0.00520 0.00000 0.00000 0.00173 -0.00669 48 1PX 0.24062 0.00000 0.00000 0.57782 0.08498 49 1PY -0.08617 0.00000 0.00000 -0.32949 -0.15760 50 1PZ 0.00000 -0.03477 -0.01556 0.00000 0.00000 51 18 H 1S 0.05442 0.03598 -0.03912 -0.03041 0.00212 52 19 H 1S 0.05442 -0.03598 0.03912 -0.03041 0.00212 53 20 O 1S -0.00120 -0.00283 -0.00142 -0.00094 0.00052 54 1PX -0.02321 -0.10231 0.09250 -0.37034 -0.20508 55 1PY 0.02147 0.10963 -0.00408 0.23003 0.03766 56 1PZ -0.00302 -0.03024 -0.03771 -0.01676 0.03513 57 21 O 1S -0.00120 0.00283 0.00142 -0.00094 0.00052 58 1PX -0.02321 0.10231 -0.09250 -0.37034 -0.20508 59 1PY 0.02147 -0.10963 0.00408 0.23003 0.03766 60 1PZ 0.00302 -0.03024 -0.03771 0.01676 -0.03513 61 22 H 1S -0.13514 0.35289 0.00291 -0.01966 0.12649 62 23 H 1S -0.13514 -0.35289 -0.00291 -0.01966 0.12649 31 32 33 34 35 O O O O V Eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 -0.04045 1 1 C 1S 0.00575 0.00136 -0.00086 -0.01069 -0.00490 2 1PX 0.00172 0.01373 -0.34295 -0.25504 -0.23801 3 1PY 0.00611 0.01064 0.30212 0.13085 0.20960 4 1PZ 0.02996 0.00471 -0.02671 -0.04003 -0.01304 5 2 C 1S -0.00535 -0.00150 0.03212 0.03741 0.03233 6 1PX -0.02046 -0.02972 -0.00816 -0.29638 -0.09816 7 1PY 0.00865 -0.02058 0.02858 0.35752 0.09712 8 1PZ -0.04469 0.02029 -0.01585 -0.13879 -0.04637 9 3 C 1S -0.00750 -0.00624 0.02534 0.01866 0.03294 10 1PX 0.02014 0.04637 -0.05837 0.07524 -0.03914 11 1PY -0.01304 -0.00878 -0.02664 -0.12878 -0.00889 12 1PZ 0.04354 -0.00369 0.02052 -0.01918 0.00910 13 4 C 1S -0.00750 0.00624 0.02534 -0.01866 -0.03294 14 1PX 0.02014 -0.04637 -0.05837 -0.07524 0.03914 15 1PY -0.01304 0.00878 -0.02664 0.12878 0.00889 16 1PZ -0.04354 -0.00369 -0.02052 -0.01918 0.00910 17 5 C 1S -0.00535 0.00150 0.03212 -0.03741 -0.03233 18 1PX -0.02046 0.02972 -0.00816 0.29638 0.09816 19 1PY 0.00865 0.02058 0.02858 -0.35752 -0.09712 20 1PZ 0.04469 0.02029 0.01585 -0.13879 -0.04637 21 6 C 1S 0.00575 -0.00136 -0.00086 0.01069 0.00490 22 1PX 0.00172 -0.01373 -0.34295 0.25504 0.23801 23 1PY 0.00611 -0.01064 0.30212 -0.13085 -0.20960 24 1PZ -0.02996 0.00471 0.02671 -0.04003 -0.01304 25 7 H 1S 0.01402 -0.01389 -0.00283 0.05713 0.01326 26 8 H 1S -0.04563 0.01283 0.01198 -0.04220 0.01340 27 9 H 1S 0.00398 -0.00372 -0.01080 -0.13420 -0.02012 28 10 H 1S 0.00398 0.00372 -0.01080 0.13420 0.02012 29 11 H 1S -0.04563 -0.01283 0.01198 0.04220 -0.01340 30 12 H 1S 0.01402 0.01389 -0.00283 -0.05713 -0.01326 31 13 C 1S 0.01842 -0.06127 0.00626 0.01979 -0.04288 32 1PX -0.05623 0.05579 -0.01901 -0.03484 0.26948 33 1PY -0.08335 0.09123 -0.00974 -0.01117 -0.12117 34 1PZ 0.00732 -0.00143 -0.00113 0.00863 -0.02166 35 14 C 1S 0.06524 -0.05219 -0.07148 -0.01119 0.09847 36 1PX 0.17003 -0.15127 -0.33457 -0.22824 0.33487 37 1PY 0.16126 -0.15922 0.35027 0.16734 -0.28774 38 1PZ -0.20162 0.00417 0.10616 -0.00445 -0.07461 39 15 C 1S 0.06524 0.05219 -0.07148 0.01119 -0.09847 40 1PX 0.17003 0.15127 -0.33457 0.22824 -0.33487 41 1PY 0.16126 0.15922 0.35027 -0.16734 0.28774 42 1PZ 0.20162 0.00417 -0.10616 -0.00445 -0.07461 43 16 C 1S 0.01842 0.06127 0.00626 -0.01979 0.04288 44 1PX -0.05623 -0.05579 -0.01901 0.03484 -0.26948 45 1PY -0.08335 -0.09123 -0.00974 0.01117 0.12117 46 1PZ -0.00732 -0.00143 0.00113 0.00863 -0.02166 47 17 O 1S 0.03490 0.00000 0.00193 0.00000 0.00000 48 1PX 0.23647 0.00000 0.10349 0.00000 0.00000 49 1PY 0.39124 0.00000 0.03593 0.00000 0.00000 50 1PZ 0.00000 -0.35026 0.00000 0.03180 -0.04039 51 18 H 1S -0.01820 0.13424 -0.03277 0.09798 -0.02877 52 19 H 1S -0.01820 -0.13424 -0.03277 -0.09798 0.02877 53 20 O 1S 0.01728 0.00262 0.00078 -0.00062 0.00016 54 1PX 0.23044 0.25400 0.14081 -0.09602 0.23838 55 1PY 0.44239 0.45014 -0.06537 0.01718 -0.12269 56 1PZ -0.16067 -0.28527 -0.00429 0.00535 0.00706 57 21 O 1S 0.01728 -0.00262 0.00078 0.00062 -0.00016 58 1PX 0.23044 -0.25400 0.14081 0.09602 -0.23838 59 1PY 0.44239 -0.45014 -0.06537 -0.01718 0.12269 60 1PZ 0.16067 -0.28527 0.00429 0.00535 0.00706 61 22 H 1S 0.03164 -0.03535 -0.00918 -0.17911 -0.00639 62 23 H 1S 0.03164 0.03535 -0.00918 0.17911 0.00639 36 37 38 39 40 V V V V V Eigenvalues -- -0.02012 0.03385 0.05260 0.06310 0.06702 1 1 C 1S -0.01017 0.02097 0.00778 0.04909 -0.00614 2 1PX 0.21763 0.30222 0.02466 0.29309 0.01647 3 1PY -0.18244 -0.26165 -0.00496 -0.22117 -0.01848 4 1PZ 0.03413 -0.00404 0.00935 -0.01175 0.00172 5 2 C 1S 0.08612 0.02611 -0.00288 0.03611 -0.00164 6 1PX -0.34642 -0.07987 -0.04988 -0.19088 -0.02865 7 1PY 0.42192 0.13685 0.05061 0.27465 0.02536 8 1PZ -0.16348 -0.05035 -0.01299 -0.11763 -0.01020 9 3 C 1S -0.03032 -0.01243 -0.01439 -0.00595 -0.01321 10 1PX 0.03424 0.04661 -0.01807 0.00468 -0.01394 11 1PY 0.02267 0.04411 -0.01163 0.03903 -0.02335 12 1PZ 0.01570 -0.03464 -0.00496 -0.08318 -0.00670 13 4 C 1S -0.03032 0.01243 -0.01439 0.00595 -0.01321 14 1PX 0.03424 -0.04661 -0.01807 -0.00468 -0.01394 15 1PY 0.02267 -0.04411 -0.01163 -0.03903 -0.02335 16 1PZ -0.01570 -0.03464 0.00496 -0.08318 0.00670 17 5 C 1S 0.08612 -0.02611 -0.00288 -0.03611 -0.00164 18 1PX -0.34642 0.07987 -0.04988 0.19088 -0.02865 19 1PY 0.42192 -0.13685 0.05061 -0.27465 0.02536 20 1PZ 0.16348 -0.05035 0.01299 -0.11763 0.01020 21 6 C 1S -0.01017 -0.02097 0.00778 -0.04909 -0.00614 22 1PX 0.21763 -0.30222 0.02466 -0.29309 0.01647 23 1PY -0.18244 0.26165 -0.00496 0.22117 -0.01848 24 1PZ -0.03413 -0.00404 -0.00935 -0.01175 -0.00172 25 7 H 1S 0.04711 -0.00015 0.00179 -0.00202 0.00183 26 8 H 1S -0.02296 0.00226 0.00249 0.04633 0.00928 27 9 H 1S -0.05591 -0.00876 -0.00895 -0.03999 0.01594 28 10 H 1S -0.05591 0.00876 -0.00895 0.03999 0.01594 29 11 H 1S -0.02296 -0.00226 0.00249 -0.04633 0.00928 30 12 H 1S 0.04711 0.00015 0.00179 0.00202 0.00183 31 13 C 1S -0.03432 0.06066 -0.00272 -0.04535 0.40048 32 1PX -0.05490 0.33675 0.48265 -0.19021 0.01380 33 1PY 0.07261 -0.24820 -0.25491 0.13960 0.04459 34 1PZ -0.00545 0.01829 0.00666 -0.01531 0.20952 35 14 C 1S -0.02273 -0.08399 -0.02764 0.11266 -0.15790 36 1PX -0.13990 -0.13490 -0.09677 0.25772 -0.12931 37 1PY 0.14104 0.09221 0.11942 -0.21123 -0.22241 38 1PZ 0.02014 0.04822 0.03074 -0.06715 0.11201 39 15 C 1S -0.02273 0.08399 -0.02764 -0.11266 -0.15790 40 1PX -0.13990 0.13490 -0.09677 -0.25772 -0.12931 41 1PY 0.14104 -0.09221 0.11942 0.21123 -0.22241 42 1PZ -0.02014 0.04822 -0.03074 -0.06715 -0.11201 43 16 C 1S -0.03432 -0.06066 -0.00272 0.04535 0.40048 44 1PX -0.05490 -0.33675 0.48265 0.19021 0.01380 45 1PY 0.07261 0.24820 -0.25491 -0.13960 0.04459 46 1PZ 0.00545 0.01829 -0.00666 -0.01531 -0.20952 47 17 O 1S 0.00263 0.00000 -0.01131 0.00000 -0.17684 48 1PX 0.04048 0.00000 -0.23842 0.00000 0.25292 49 1PY -0.05414 0.00000 0.17237 0.00000 0.40077 50 1PZ 0.00000 0.04881 0.00000 -0.04343 0.00000 51 18 H 1S -0.05659 0.09689 0.05219 -0.07847 0.03260 52 19 H 1S -0.05659 -0.09689 0.05219 0.07847 0.03260 53 20 O 1S 0.00128 0.00115 -0.00013 -0.00170 -0.03549 54 1PX 0.05557 0.23109 -0.30617 -0.11235 0.02327 55 1PY -0.05334 -0.15895 0.16912 0.08242 0.02978 56 1PZ -0.00712 -0.00848 0.00441 0.01025 0.23319 57 21 O 1S 0.00128 -0.00115 -0.00013 0.00170 -0.03549 58 1PX 0.05557 -0.23109 -0.30617 0.11235 0.02327 59 1PY -0.05334 0.15895 0.16912 -0.08242 0.02978 60 1PZ 0.00712 -0.00848 -0.00441 0.01025 -0.23319 61 22 H 1S 0.12585 -0.03815 0.03831 -0.10276 0.01710 62 23 H 1S 0.12585 0.03815 0.03831 0.10276 0.01710 41 42 43 44 45 V V V V V Eigenvalues -- 0.09315 0.10606 0.11564 0.11890 0.12346 1 1 C 1S -0.00243 0.00008 -0.11194 -0.00140 0.03710 2 1PX 0.01909 -0.01254 0.07745 0.03273 0.05989 3 1PY -0.02551 0.00073 0.11566 -0.02514 0.12017 4 1PZ -0.01093 -0.00416 -0.08918 0.20312 0.02470 5 2 C 1S 0.00012 0.00105 0.18509 0.09232 -0.01551 6 1PX 0.00423 0.00173 0.26544 -0.06031 0.16726 7 1PY -0.00063 -0.01582 0.13576 0.11068 0.03641 8 1PZ -0.00311 0.00086 -0.13396 0.25450 0.05117 9 3 C 1S -0.00747 -0.00441 -0.08712 -0.13800 0.01086 10 1PX 0.00103 -0.00530 0.41909 0.00023 -0.04883 11 1PY -0.00766 -0.00087 0.02669 0.05470 0.43443 12 1PZ -0.00705 -0.00067 -0.07869 0.43431 -0.00330 13 4 C 1S 0.00747 -0.00441 -0.08712 0.13800 0.01086 14 1PX -0.00103 -0.00530 0.41909 -0.00023 -0.04883 15 1PY 0.00766 -0.00087 0.02669 -0.05470 0.43443 16 1PZ -0.00705 0.00067 0.07869 0.43431 0.00330 17 5 C 1S -0.00012 0.00105 0.18509 -0.09232 -0.01551 18 1PX -0.00423 0.00173 0.26544 0.06031 0.16726 19 1PY 0.00063 -0.01582 0.13576 -0.11068 0.03641 20 1PZ -0.00311 -0.00086 0.13396 0.25450 -0.05117 21 6 C 1S 0.00243 0.00008 -0.11194 0.00140 0.03710 22 1PX -0.01909 -0.01254 0.07745 -0.03273 0.05989 23 1PY 0.02551 0.00073 0.11566 0.02514 0.12017 24 1PZ -0.01093 0.00416 0.08918 0.20312 -0.02470 25 7 H 1S -0.00141 -0.00828 0.27729 -0.10067 0.06732 26 8 H 1S -0.00179 -0.00215 -0.01652 -0.36639 -0.02305 27 9 H 1S 0.00804 0.00447 -0.00238 -0.09658 -0.41192 28 10 H 1S -0.00804 0.00447 -0.00238 0.09658 -0.41192 29 11 H 1S 0.00179 -0.00215 -0.01652 0.36639 -0.02305 30 12 H 1S 0.00141 -0.00828 0.27729 0.10067 0.06732 31 13 C 1S -0.34422 -0.09364 0.00916 -0.00763 0.01680 32 1PX 0.15799 0.18769 0.02653 -0.00677 -0.01343 33 1PY 0.10406 0.40116 0.00236 0.01207 -0.02186 34 1PZ -0.10766 0.18852 0.00998 0.00394 0.00392 35 14 C 1S 0.30705 0.05281 0.00117 0.03433 -0.03385 36 1PX 0.00468 0.24598 -0.01689 0.02651 0.02462 37 1PY 0.35444 0.26213 0.01064 -0.02224 -0.01286 38 1PZ -0.10730 -0.04474 -0.00390 0.02695 0.03004 39 15 C 1S -0.30705 0.05281 0.00117 -0.03433 -0.03385 40 1PX -0.00468 0.24598 -0.01689 -0.02651 0.02462 41 1PY -0.35444 0.26213 0.01064 0.02224 -0.01286 42 1PZ -0.10730 0.04474 0.00390 0.02695 -0.03004 43 16 C 1S 0.34422 -0.09364 0.00916 0.00763 0.01680 44 1PX -0.15799 0.18769 0.02653 0.00677 -0.01343 45 1PY -0.10406 0.40116 0.00236 -0.01207 -0.02186 46 1PZ -0.10766 -0.18852 -0.00998 0.00394 -0.00392 47 17 O 1S 0.00000 -0.14312 -0.00864 0.00000 0.00318 48 1PX 0.00000 0.13552 0.00165 0.00000 0.01237 49 1PY 0.00000 0.17894 0.01781 0.00000 0.00319 50 1PZ -0.24612 0.00000 0.00000 0.00332 0.00000 51 18 H 1S -0.22585 0.23557 -0.00595 -0.00812 0.06182 52 19 H 1S 0.22585 0.23557 -0.00595 0.00812 0.06182 53 20 O 1S -0.01865 0.00293 -0.00128 -0.00060 0.00288 54 1PX 0.08647 -0.06781 -0.01104 0.00025 0.01045 55 1PY 0.05787 -0.15977 0.00219 0.00516 0.00037 56 1PZ 0.09378 0.06206 0.00896 0.00471 -0.00638 57 21 O 1S 0.01865 0.00293 -0.00128 0.00060 0.00288 58 1PX -0.08647 -0.06781 -0.01104 -0.00025 0.01045 59 1PY -0.05787 -0.15977 0.00219 -0.00516 0.00037 60 1PZ 0.09378 -0.06206 -0.00896 0.00471 0.00638 61 22 H 1S -0.00430 0.00664 -0.22360 -0.00214 0.27203 62 23 H 1S 0.00430 0.00664 -0.22360 0.00214 0.27203 46 47 48 49 50 V V V V V Eigenvalues -- 0.12754 0.13249 0.13832 0.14307 0.14673 1 1 C 1S -0.34208 -0.01632 -0.05603 -0.22564 0.07396 2 1PX 0.02653 0.19915 -0.01152 -0.02575 0.01787 3 1PY 0.00440 0.23733 -0.00389 -0.09146 -0.00806 4 1PZ -0.06883 0.00824 0.05381 0.29241 0.06757 5 2 C 1S 0.30815 -0.35205 0.00488 -0.00052 -0.02643 6 1PX 0.04016 0.00409 -0.04904 -0.21165 -0.03133 7 1PY -0.06672 0.04503 -0.02216 -0.11685 0.09623 8 1PZ -0.05263 -0.12506 0.02176 0.17412 0.03411 9 3 C 1S -0.20213 0.02464 0.07153 0.26967 0.08917 10 1PX 0.15615 -0.13103 -0.04976 -0.24173 0.08041 11 1PY 0.00233 -0.08844 -0.01219 -0.03306 -0.05853 12 1PZ -0.09670 0.05033 -0.10613 -0.28092 0.06144 13 4 C 1S 0.20213 0.02464 -0.07153 -0.26967 0.08917 14 1PX -0.15615 -0.13103 0.04976 0.24173 0.08041 15 1PY -0.00233 -0.08844 0.01219 0.03306 -0.05853 16 1PZ -0.09670 -0.05033 -0.10613 -0.28092 -0.06144 17 5 C 1S -0.30815 -0.35205 -0.00488 0.00052 -0.02643 18 1PX -0.04016 0.00409 0.04904 0.21165 -0.03133 19 1PY 0.06672 0.04503 0.02216 0.11685 0.09623 20 1PZ -0.05263 0.12506 0.02176 0.17412 -0.03411 21 6 C 1S 0.34208 -0.01632 0.05603 0.22564 0.07396 22 1PX -0.02653 0.19915 0.01152 0.02575 0.01787 23 1PY -0.00440 0.23733 0.00389 0.09146 -0.00806 24 1PZ -0.06883 -0.00824 0.05381 0.29241 -0.06757 25 7 H 1S 0.35032 0.26548 0.01037 -0.02443 -0.08630 26 8 H 1S -0.19769 0.39431 -0.03570 -0.15263 -0.02723 27 9 H 1S 0.17332 0.06656 -0.00173 -0.04469 -0.04266 28 10 H 1S -0.17332 0.06656 0.00173 0.04469 -0.04266 29 11 H 1S 0.19769 0.39431 0.03570 0.15263 -0.02723 30 12 H 1S -0.35032 0.26548 -0.01037 0.02443 -0.08630 31 13 C 1S -0.00220 -0.00929 0.04107 -0.00826 0.00880 32 1PX -0.00794 -0.01913 0.03074 -0.00623 -0.12817 33 1PY 0.00162 0.00070 0.02405 -0.01043 -0.16038 34 1PZ -0.00487 -0.01222 0.16027 -0.04836 -0.07074 35 14 C 1S -0.00282 -0.01309 0.33819 -0.07918 -0.26709 36 1PX 0.03393 0.03181 -0.11427 0.01393 0.14973 37 1PY -0.02299 -0.00208 -0.11666 0.02787 0.05497 38 1PZ -0.01853 0.00966 0.51136 -0.12269 0.26205 39 15 C 1S 0.00282 -0.01309 -0.33819 0.07918 -0.26709 40 1PX -0.03393 0.03181 0.11427 -0.01393 0.14973 41 1PY 0.02299 -0.00208 0.11666 -0.02787 0.05497 42 1PZ -0.01853 -0.00966 0.51136 -0.12269 -0.26205 43 16 C 1S 0.00220 -0.00929 -0.04107 0.00826 0.00880 44 1PX 0.00794 -0.01913 -0.03074 0.00623 -0.12817 45 1PY -0.00162 0.00070 -0.02405 0.01043 -0.16038 46 1PZ -0.00487 0.01222 0.16027 -0.04836 0.07074 47 17 O 1S 0.00000 0.00698 0.00000 0.00000 0.06051 48 1PX 0.00000 -0.00395 0.00000 0.00000 -0.02619 49 1PY 0.00000 -0.01478 0.00000 0.00000 -0.06413 50 1PZ -0.01007 0.00000 0.17544 -0.04943 0.00000 51 18 H 1S 0.00155 0.03196 -0.11155 0.01975 0.44579 52 19 H 1S -0.00155 0.03196 0.11155 -0.01975 0.44579 53 20 O 1S 0.00010 -0.00114 -0.02715 0.00917 0.00744 54 1PX -0.00662 0.00699 0.04584 -0.01087 0.04191 55 1PY -0.00012 0.00379 0.06605 -0.02354 0.04060 56 1PZ 0.00090 -0.00399 0.05920 -0.01937 -0.05458 57 21 O 1S -0.00010 -0.00114 0.02715 -0.00917 0.00744 58 1PX 0.00662 0.00699 -0.04584 0.01087 0.04191 59 1PY 0.00012 0.00379 -0.06605 0.02354 0.04060 60 1PZ 0.00090 0.00399 0.05920 -0.01937 0.05458 61 22 H 1S -0.07116 0.02026 -0.00859 -0.03374 -0.15417 62 23 H 1S 0.07116 0.02026 0.00859 0.03374 -0.15417 51 52 53 54 55 V V V V V Eigenvalues -- 0.14740 0.15450 0.15534 0.15770 0.15896 1 1 C 1S -0.20610 0.01537 -0.15122 -0.06404 -0.07253 2 1PX -0.08881 -0.01928 0.11881 0.17589 0.07689 3 1PY -0.11392 -0.05344 0.02416 0.19537 0.14562 4 1PZ -0.16712 -0.00713 -0.01353 -0.10686 -0.00671 5 2 C 1S 0.16206 -0.00798 -0.04736 0.02781 -0.01839 6 1PX -0.01368 -0.05710 -0.17210 -0.07556 0.09131 7 1PY -0.17441 -0.00521 -0.04139 0.05225 -0.03487 8 1PZ -0.19747 0.00795 -0.05562 0.39100 -0.01962 9 3 C 1S -0.24963 -0.02686 0.25757 -0.01843 0.10425 10 1PX -0.10070 -0.03061 0.21155 -0.14713 0.00551 11 1PY 0.05262 -0.17338 -0.16747 -0.10039 0.42440 12 1PZ -0.15919 0.01080 0.20173 -0.04230 0.00396 13 4 C 1S -0.24963 0.02686 -0.25757 -0.01843 -0.10425 14 1PX -0.10070 0.03061 -0.21155 -0.14713 -0.00551 15 1PY 0.05262 0.17338 0.16747 -0.10039 -0.42440 16 1PZ 0.15919 0.01080 0.20173 0.04230 0.00396 17 5 C 1S 0.16206 0.00798 0.04736 0.02781 0.01839 18 1PX -0.01368 0.05710 0.17210 -0.07556 -0.09131 19 1PY -0.17441 0.00521 0.04139 0.05225 0.03487 20 1PZ 0.19747 0.00795 -0.05562 -0.39100 -0.01962 21 6 C 1S -0.20610 -0.01537 0.15122 -0.06404 0.07253 22 1PX -0.08881 0.01928 -0.11881 0.17589 -0.07689 23 1PY -0.11392 0.05344 -0.02416 0.19537 -0.14562 24 1PZ 0.16712 -0.00713 -0.01353 0.10686 -0.00671 25 7 H 1S 0.11982 -0.04243 0.18711 0.27919 0.16924 26 8 H 1S 0.06545 -0.00294 0.06827 -0.34633 0.04238 27 9 H 1S 0.19799 0.14931 -0.13359 0.12119 -0.39810 28 10 H 1S 0.19799 -0.14931 0.13359 0.12119 0.39810 29 11 H 1S 0.06545 0.00294 -0.06827 -0.34633 -0.04238 30 12 H 1S 0.11982 0.04243 -0.18711 0.27919 -0.16924 31 13 C 1S -0.00819 -0.10935 -0.00308 -0.00456 -0.04493 32 1PX -0.06340 0.01190 -0.01276 -0.01869 0.00367 33 1PY -0.06475 0.09221 0.01087 -0.00546 0.04814 34 1PZ -0.04055 0.09033 -0.00928 -0.00742 0.02868 35 14 C 1S -0.10365 -0.06232 0.01341 -0.01598 -0.02547 36 1PX 0.05163 0.34010 -0.00005 0.01645 0.11250 37 1PY 0.02583 0.23204 -0.01645 0.00249 0.11220 38 1PZ 0.09713 0.20172 -0.00815 0.01972 0.07868 39 15 C 1S -0.10365 0.06232 -0.01341 -0.01598 0.02547 40 1PX 0.05163 -0.34010 0.00005 0.01645 -0.11250 41 1PY 0.02583 -0.23204 0.01645 0.00249 -0.11220 42 1PZ -0.09713 0.20172 -0.00815 -0.01972 0.07868 43 16 C 1S -0.00819 0.10935 0.00308 -0.00456 0.04493 44 1PX -0.06340 -0.01190 0.01276 -0.01869 -0.00367 45 1PY -0.06475 -0.09221 -0.01087 -0.00546 -0.04814 46 1PZ 0.04055 0.09033 -0.00928 0.00742 0.02868 47 17 O 1S 0.03011 0.00000 0.00000 0.00518 0.00000 48 1PX -0.02167 0.00000 0.00000 -0.00276 0.00000 49 1PY -0.03759 0.00000 0.00000 -0.00846 0.00000 50 1PZ 0.00000 0.04761 -0.00480 0.00000 0.02534 51 18 H 1S 0.16964 0.41994 -0.01643 0.03127 0.15541 52 19 H 1S 0.16964 -0.41994 0.01643 0.03127 -0.15541 53 20 O 1S 0.00208 -0.02899 0.00250 0.00082 -0.00699 54 1PX 0.01804 0.02525 -0.00543 0.00547 0.01280 55 1PY 0.01883 0.08284 -0.00060 -0.00065 0.02754 56 1PZ -0.02473 0.07976 -0.00591 -0.00428 0.02103 57 21 O 1S 0.00208 0.02899 -0.00250 0.00082 0.00699 58 1PX 0.01804 -0.02525 0.00543 0.00547 -0.01280 59 1PY 0.01883 -0.08284 0.00060 -0.00065 -0.02754 60 1PZ 0.02473 0.07976 -0.00591 0.00428 0.02103 61 22 H 1S 0.29927 0.04581 0.43242 0.06625 -0.11923 62 23 H 1S 0.29927 -0.04581 -0.43242 0.06625 0.11923 56 57 58 59 60 V V V V V Eigenvalues -- 0.16387 0.17567 0.18171 0.19091 0.19532 1 1 C 1S 0.13145 0.23964 -0.11336 0.18039 0.00487 2 1PX -0.08132 0.01602 0.16250 0.24977 0.00730 3 1PY -0.01493 0.08183 0.24994 0.29243 -0.00125 4 1PZ 0.09407 0.22077 0.46840 -0.24703 -0.01877 5 2 C 1S 0.15848 -0.05760 -0.18297 -0.10744 0.00360 6 1PX 0.22660 0.27991 0.17730 0.00869 -0.01032 7 1PY 0.17796 0.26703 0.20680 0.13105 -0.00223 8 1PZ 0.08464 0.05628 -0.07098 0.32967 0.01928 9 3 C 1S 0.11231 -0.25548 -0.11039 0.07505 0.00922 10 1PX 0.37195 0.00115 0.03072 -0.10958 -0.00544 11 1PY 0.04126 -0.04873 -0.08091 -0.11128 -0.00392 12 1PZ -0.30493 -0.19955 -0.01142 -0.12546 -0.00576 13 4 C 1S -0.11231 -0.25548 0.11039 -0.07505 -0.00922 14 1PX -0.37195 0.00115 -0.03072 0.10958 0.00544 15 1PY -0.04126 -0.04873 0.08091 0.11128 0.00392 16 1PZ -0.30493 0.19955 -0.01142 -0.12546 -0.00576 17 5 C 1S -0.15848 -0.05760 0.18297 0.10744 -0.00360 18 1PX -0.22660 0.27991 -0.17730 -0.00869 0.01032 19 1PY -0.17796 0.26703 -0.20680 -0.13105 0.00223 20 1PZ 0.08464 -0.05628 -0.07098 0.32967 0.01928 21 6 C 1S -0.13145 0.23964 0.11336 -0.18039 -0.00487 22 1PX 0.08132 0.01602 -0.16250 -0.24977 -0.00730 23 1PY 0.01493 0.08183 -0.24994 -0.29243 0.00125 24 1PZ 0.09407 -0.22077 0.46840 -0.24703 -0.01877 25 7 H 1S -0.17488 -0.19322 0.08311 0.20504 0.00508 26 8 H 1S -0.16866 -0.00819 0.15518 -0.16597 -0.01689 27 9 H 1S -0.07101 0.23358 0.11700 0.06697 -0.00102 28 10 H 1S 0.07101 0.23358 -0.11700 -0.06697 0.00102 29 11 H 1S 0.16866 -0.00819 -0.15518 0.16597 0.01689 30 12 H 1S 0.17488 -0.19322 -0.08311 -0.20504 -0.00508 31 13 C 1S -0.01154 -0.00736 -0.00202 0.00131 0.05402 32 1PX -0.00484 -0.01346 0.00932 -0.00169 0.15493 33 1PY 0.01436 0.01414 -0.00528 -0.01597 0.23965 34 1PZ -0.00179 -0.01556 0.01912 -0.01933 0.41076 35 14 C 1S -0.00412 0.00473 -0.00559 -0.00863 -0.02756 36 1PX 0.04221 0.00424 -0.01009 -0.01116 -0.01685 37 1PY 0.00769 -0.00208 0.01618 0.00413 0.03022 38 1PZ 0.00000 -0.00279 -0.00777 -0.00117 -0.27665 39 15 C 1S 0.00412 0.00473 0.00559 0.00863 0.02756 40 1PX -0.04221 0.00424 0.01009 0.01116 0.01685 41 1PY -0.00769 -0.00208 -0.01618 -0.00413 -0.03022 42 1PZ 0.00000 0.00279 -0.00777 -0.00117 -0.27665 43 16 C 1S 0.01154 -0.00736 0.00202 -0.00131 -0.05402 44 1PX 0.00484 -0.01346 -0.00932 0.00169 -0.15493 45 1PY -0.01436 0.01414 0.00528 0.01597 -0.23965 46 1PZ -0.00179 0.01556 0.01912 -0.01933 0.41076 47 17 O 1S 0.00000 0.00301 0.00000 0.00000 0.00000 48 1PX 0.00000 -0.00610 0.00000 0.00000 0.00000 49 1PY 0.00000 -0.01124 0.00000 0.00000 0.00000 50 1PZ -0.00106 0.00000 0.00972 -0.02228 0.49651 51 18 H 1S 0.02422 -0.00013 0.00124 0.00069 -0.08596 52 19 H 1S -0.02422 -0.00013 -0.00124 -0.00069 0.08596 53 20 O 1S 0.00038 -0.00402 -0.00540 0.00259 -0.04508 54 1PX -0.00060 0.00526 0.00598 -0.00337 0.09167 55 1PY 0.00302 0.00336 0.00851 -0.00967 0.14981 56 1PZ 0.00094 0.00772 0.01182 -0.00399 0.05907 57 21 O 1S -0.00038 -0.00402 0.00540 -0.00259 0.04508 58 1PX 0.00060 0.00526 -0.00598 0.00337 -0.09167 59 1PY -0.00302 0.00336 -0.00851 0.00967 -0.14981 60 1PZ 0.00094 -0.00772 0.01182 -0.00399 0.05907 61 22 H 1S 0.19800 0.17430 -0.02018 -0.00034 0.00269 62 23 H 1S -0.19800 0.17430 0.02018 0.00034 -0.00269 61 62 V V Eigenvalues -- 0.22627 0.22979 1 1 C 1S 0.00309 0.00065 2 1PX 0.00317 -0.00401 3 1PY 0.00066 -0.00132 4 1PZ 0.00398 -0.00577 5 2 C 1S -0.00238 0.00263 6 1PX 0.00396 0.00000 7 1PY 0.00993 -0.00989 8 1PZ -0.00107 0.00487 9 3 C 1S -0.00828 0.00868 10 1PX -0.00075 0.00320 11 1PY -0.00611 0.00730 12 1PZ -0.00434 0.00009 13 4 C 1S -0.00828 -0.00868 14 1PX -0.00075 -0.00320 15 1PY -0.00611 -0.00730 16 1PZ 0.00434 0.00009 17 5 C 1S -0.00238 -0.00263 18 1PX 0.00396 0.00000 19 1PY 0.00993 0.00989 20 1PZ 0.00107 0.00487 21 6 C 1S 0.00309 -0.00065 22 1PX 0.00317 0.00401 23 1PY 0.00066 0.00132 24 1PZ -0.00398 -0.00577 25 7 H 1S -0.00135 -0.00049 26 8 H 1S 0.00580 -0.00543 27 9 H 1S 0.01509 -0.01745 28 10 H 1S 0.01509 0.01745 29 11 H 1S 0.00580 0.00543 30 12 H 1S -0.00135 0.00049 31 13 C 1S -0.14989 -0.20639 32 1PX -0.10373 -0.19300 33 1PY -0.18771 -0.33139 34 1PZ 0.44943 0.27010 35 14 C 1S -0.04560 -0.09861 36 1PX -0.05274 -0.06297 37 1PY -0.07785 -0.09416 38 1PZ -0.01597 -0.04718 39 15 C 1S -0.04560 0.09861 40 1PX -0.05274 0.06297 41 1PY -0.07785 0.09416 42 1PZ 0.01597 -0.04718 43 16 C 1S -0.14989 0.20639 44 1PX -0.10373 0.19300 45 1PY -0.18771 0.33139 46 1PZ -0.44943 0.27010 47 17 O 1S -0.03993 0.00000 48 1PX 0.08931 0.00000 49 1PY 0.15202 0.00000 50 1PZ 0.00000 -0.23416 51 18 H 1S -0.01819 -0.00995 52 19 H 1S -0.01819 0.00995 53 20 O 1S 0.14427 -0.13555 54 1PX -0.10344 0.06599 55 1PY -0.17854 0.11731 56 1PZ -0.37116 0.38460 57 21 O 1S 0.14427 0.13555 58 1PX -0.10344 -0.06599 59 1PY -0.17854 -0.11731 60 1PZ 0.37116 0.38460 61 22 H 1S 0.00330 0.00381 62 23 H 1S 0.00330 -0.00381 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.22226 2 1PX -0.02342 1.02050 3 1PY -0.05807 -0.01263 0.96089 4 1PZ 0.03918 -0.00865 -0.03073 0.94531 5 2 C 1S 0.28067 0.20674 0.37821 0.21653 1.24748 6 1PX -0.21634 0.21048 -0.49011 -0.13399 0.00042 7 1PY -0.36708 -0.58859 -0.03462 -0.32408 0.02956 8 1PZ -0.22292 -0.07756 -0.34786 -0.03149 0.05326 9 3 C 1S -0.01146 -0.01562 -0.02184 -0.00960 0.22863 10 1PX 0.02505 -0.00803 0.06614 0.02076 -0.41646 11 1PY 0.01897 0.01625 0.00994 0.02040 -0.16855 12 1PZ -0.00966 -0.02019 -0.01394 -0.00273 0.16826 13 4 C 1S -0.02055 -0.01677 -0.00266 0.00823 -0.00419 14 1PX 0.01732 0.02883 -0.01724 -0.01906 -0.00304 15 1PY 0.00521 0.02148 -0.01606 -0.00219 0.00269 16 1PZ -0.00992 0.02585 -0.04285 -0.00659 -0.02354 17 5 C 1S -0.01115 -0.01084 0.01060 0.02927 -0.03517 18 1PX 0.00767 0.00498 -0.01272 -0.01883 0.01625 19 1PY 0.02667 0.00436 0.01775 -0.04874 -0.02991 20 1PZ -0.01402 0.00054 0.02922 0.01811 -0.03015 21 6 C 1S 0.28231 0.02187 -0.02012 -0.47790 -0.01115 22 1PX 0.02187 0.43128 -0.26308 -0.01037 -0.01084 23 1PY -0.02012 -0.26308 0.33629 0.01478 0.01060 24 1PZ 0.47790 0.01037 -0.01478 -0.64440 -0.02927 25 7 H 1S 0.56033 -0.48073 -0.48928 0.40095 -0.04791 26 8 H 1S -0.04620 -0.02147 -0.06513 -0.02954 0.55078 27 9 H 1S 0.04321 0.06325 0.01740 0.03521 -0.03107 28 10 H 1S 0.00239 0.00483 -0.00366 -0.00045 0.02787 29 11 H 1S 0.04826 0.00634 -0.00422 -0.07393 0.01468 30 12 H 1S -0.04587 -0.00981 0.00806 0.06931 0.04210 31 13 C 1S 0.00090 -0.01628 0.01368 -0.00316 0.00532 32 1PX -0.00246 0.03805 -0.03282 0.00640 -0.01093 33 1PY 0.00030 -0.00646 0.00642 -0.00039 -0.00059 34 1PZ 0.00017 -0.00817 0.00677 -0.00094 0.00214 35 14 C 1S -0.00604 0.04866 -0.04513 0.00699 -0.00759 36 1PX -0.01084 0.15685 -0.14495 0.02103 -0.02483 37 1PY 0.00946 -0.14302 0.13118 -0.01507 0.02243 38 1PZ 0.00058 -0.03293 0.02726 -0.00520 0.00021 39 15 C 1S -0.00773 -0.00112 -0.00045 -0.00409 0.03383 40 1PX -0.00515 -0.03421 0.01070 -0.00466 0.10986 41 1PY 0.00219 0.04231 -0.02737 0.00893 -0.09623 42 1PZ -0.00694 0.00866 -0.01290 -0.00035 0.02577 43 16 C 1S 0.00704 0.01793 -0.00947 0.00464 -0.00572 44 1PX -0.00683 -0.01715 0.00142 -0.00468 0.01282 45 1PY -0.00265 -0.01670 0.01784 -0.00239 -0.00377 46 1PZ -0.00253 -0.00479 0.00164 -0.00213 0.00362 47 17 O 1S -0.00093 0.00134 -0.00219 -0.00038 0.00073 48 1PX 0.00390 -0.01327 0.01668 -0.00061 -0.00530 49 1PY 0.00173 0.00709 -0.00602 0.00190 0.00304 50 1PZ -0.00215 -0.01432 0.00999 -0.00285 0.00508 51 18 H 1S 0.00058 -0.00719 0.00448 -0.00043 0.01166 52 19 H 1S 0.00280 0.02917 -0.03299 0.00730 -0.00561 53 20 O 1S 0.00013 0.00046 -0.00015 0.00016 -0.00129 54 1PX 0.00421 0.02270 -0.01041 0.00389 -0.02040 55 1PY -0.00293 -0.00132 -0.00679 -0.00157 0.01746 56 1PZ 0.00092 -0.00043 0.00107 0.00010 -0.00054 57 21 O 1S -0.00023 -0.00040 0.00022 0.00025 -0.00008 58 1PX 0.00224 -0.04992 0.04409 -0.00645 0.00920 59 1PY -0.00021 0.02361 -0.02113 0.00150 -0.00130 60 1PZ -0.00091 0.00179 -0.00235 0.00042 -0.00064 61 22 H 1S 0.00595 0.00535 0.00120 -0.00380 0.01650 62 23 H 1S 0.00141 -0.07200 0.06867 -0.00606 -0.02585 6 7 8 9 10 6 1PX 0.92777 7 1PY 0.02191 0.90764 8 1PZ -0.02024 0.01019 0.99782 9 3 C 1S 0.33502 0.16708 -0.18948 1.21365 10 1PX -0.43207 -0.30519 0.30753 0.04467 0.95750 11 1PY -0.26725 0.02868 0.10891 0.02363 -0.03292 12 1PZ 0.26696 0.08557 -0.01050 0.01614 0.02704 13 4 C 1S -0.01842 -0.00205 0.00878 0.20402 -0.02023 14 1PX 0.02302 -0.01640 0.02172 -0.02023 0.10183 15 1PY -0.00402 0.00841 0.00300 -0.00763 0.00256 16 1PZ -0.04769 -0.01117 0.01912 0.43519 -0.01984 17 5 C 1S 0.01625 -0.02991 0.03015 -0.00419 -0.00304 18 1PX -0.15582 0.12577 -0.05138 -0.01842 0.02302 19 1PY 0.12577 -0.17592 0.06456 -0.00205 -0.01640 20 1PZ 0.05138 -0.06456 0.03546 -0.00878 -0.02172 21 6 C 1S 0.00767 0.02667 0.01402 -0.02055 0.01732 22 1PX 0.00498 0.00436 -0.00054 -0.01677 0.02883 23 1PY -0.01272 0.01775 -0.02922 -0.00266 -0.01724 24 1PZ 0.01883 0.04874 0.01811 -0.00823 0.01906 25 7 H 1S 0.03649 0.05139 0.03698 0.04083 -0.07157 26 8 H 1S -0.08594 0.09430 0.79154 -0.04285 0.06736 27 9 H 1S -0.04211 -0.00439 0.02281 0.49300 0.11928 28 10 H 1S 0.02203 0.02764 -0.02272 -0.02782 0.01088 29 11 H 1S -0.01321 0.02122 -0.01398 0.03839 -0.00234 30 12 H 1S -0.01790 -0.07529 -0.02512 0.00599 -0.00615 31 13 C 1S -0.01789 0.01964 -0.00988 0.00107 -0.00175 32 1PX 0.02795 -0.03301 0.01414 -0.00471 0.00261 33 1PY 0.00733 -0.00704 0.00487 0.00269 -0.00144 34 1PZ -0.00521 0.00590 -0.00225 0.00219 -0.00215 35 14 C 1S 0.01473 -0.01619 0.01147 -0.00907 0.00903 36 1PX 0.03722 -0.04231 0.01369 -0.02278 0.02877 37 1PY -0.03324 0.03449 -0.01126 0.02160 -0.02827 38 1PZ 0.01350 -0.01413 0.00943 0.00335 -0.00536 39 15 C 1S -0.09713 0.11676 -0.05509 -0.00561 0.00356 40 1PX -0.24331 0.29907 -0.12105 -0.01039 0.01334 41 1PY 0.23516 -0.25943 0.11616 0.00139 -0.01673 42 1PZ -0.06506 0.07788 -0.01734 -0.00397 0.00599 43 16 C 1S 0.00541 -0.00779 0.00127 -0.00663 0.00042 44 1PX -0.03477 0.05695 -0.01842 0.00542 -0.00812 45 1PY 0.01871 -0.03119 0.01118 0.00297 -0.00214 46 1PZ -0.00566 0.01189 -0.00003 0.00038 -0.00015 47 17 O 1S -0.00145 0.00235 -0.00040 -0.00271 0.00014 48 1PX 0.01337 -0.02030 0.00642 -0.00421 -0.00494 49 1PY -0.00961 0.01294 -0.00687 0.00674 0.00502 50 1PZ -0.01032 0.01382 -0.00466 -0.00152 -0.00321 51 18 H 1S -0.03439 0.04056 -0.01858 0.00183 0.00023 52 19 H 1S 0.00798 -0.01448 0.00918 0.00423 0.00021 53 20 O 1S 0.00076 -0.00084 -0.00189 -0.00233 -0.00041 54 1PX 0.05298 -0.06886 0.02665 -0.01791 -0.00151 55 1PY -0.03491 0.04301 -0.01135 0.00956 0.00546 56 1PZ 0.00109 -0.00222 0.00182 0.00600 0.00092 57 21 O 1S -0.00015 -0.00005 0.00030 0.00035 -0.00021 58 1PX -0.02568 0.02742 -0.01124 0.00749 -0.00749 59 1PY 0.00161 -0.00113 -0.00115 -0.00538 0.00434 60 1PZ 0.00122 -0.00155 0.00154 -0.00066 -0.00026 61 22 H 1S 0.06756 -0.02081 0.00058 -0.02433 0.00090 62 23 H 1S -0.00666 -0.05450 0.03361 0.48802 0.63265 11 12 13 14 15 11 1PY 1.03219 12 1PZ 0.01546 0.94818 13 4 C 1S -0.00763 -0.43519 1.21365 14 1PX 0.00256 0.01984 0.04467 0.95750 15 1PY 0.09925 0.00610 0.02363 -0.03292 1.03219 16 1PZ -0.00610 -0.73263 -0.01614 -0.02704 -0.01546 17 5 C 1S 0.00269 0.02354 0.22863 -0.41646 -0.16855 18 1PX -0.00402 0.04769 0.33502 -0.43207 -0.26725 19 1PY 0.00841 0.01117 0.16708 -0.30519 0.02868 20 1PZ -0.00300 0.01912 0.18948 -0.30753 -0.10891 21 6 C 1S 0.00521 0.00992 -0.01146 0.02505 0.01897 22 1PX 0.02148 -0.02585 -0.01562 -0.00803 0.01625 23 1PY -0.01606 0.04285 -0.02184 0.06614 0.00994 24 1PZ 0.00219 -0.00659 0.00960 -0.02076 -0.02040 25 7 H 1S -0.02758 0.02506 0.00599 -0.00615 -0.00014 26 8 H 1S 0.02620 -0.02459 0.03839 -0.00234 -0.00250 27 9 H 1S 0.78963 0.27911 -0.02782 0.01088 -0.00097 28 10 H 1S -0.00097 0.04884 0.49300 0.11928 0.78963 29 11 H 1S -0.00250 -0.07524 -0.04285 0.06736 0.02620 30 12 H 1S -0.00014 -0.00275 0.04083 -0.07157 -0.02758 31 13 C 1S -0.00128 0.00120 -0.00663 0.00042 0.00474 32 1PX 0.00266 0.00057 0.00542 -0.00812 0.01113 33 1PY 0.00346 -0.00140 0.00297 -0.00214 -0.00630 34 1PZ 0.00281 -0.00020 -0.00038 0.00015 0.00295 35 14 C 1S 0.00405 0.00305 -0.00561 0.00356 -0.01110 36 1PX 0.00728 0.00592 -0.01039 0.01334 -0.00973 37 1PY -0.00581 -0.00945 0.00139 -0.01673 0.00531 38 1PZ 0.00167 -0.00185 0.00397 -0.00599 0.00777 39 15 C 1S -0.01110 -0.00379 -0.00907 0.00903 0.00405 40 1PX -0.00973 -0.01192 -0.02278 0.02877 0.00728 41 1PY 0.00531 0.00166 0.02160 -0.02827 -0.00581 42 1PZ -0.00777 0.00042 -0.00335 0.00536 -0.00167 43 16 C 1S 0.00474 -0.00027 0.00107 -0.00175 -0.00128 44 1PX 0.01113 0.00076 -0.00471 0.00261 0.00266 45 1PY -0.00630 -0.00034 0.00269 -0.00144 0.00346 46 1PZ -0.00295 0.00185 -0.00219 0.00215 -0.00281 47 17 O 1S -0.00520 -0.00136 -0.00271 0.00014 -0.00520 48 1PX -0.00771 -0.00490 -0.00421 -0.00494 -0.00771 49 1PY 0.01466 0.00536 0.00674 0.00502 0.01466 50 1PZ -0.00731 -0.00149 0.00152 0.00321 0.00731 51 18 H 1S -0.00255 -0.00295 0.00423 0.00021 -0.00076 52 19 H 1S -0.00076 0.00489 0.00183 0.00023 -0.00255 53 20 O 1S -0.00439 -0.00171 0.00035 -0.00021 0.00007 54 1PX -0.02213 -0.00684 0.00749 -0.00749 -0.00301 55 1PY 0.01785 0.00582 -0.00538 0.00434 -0.00089 56 1PZ 0.01213 0.00460 0.00066 0.00026 0.00258 57 21 O 1S 0.00007 -0.00052 -0.00233 -0.00041 -0.00439 58 1PX -0.00301 -0.00251 -0.01791 -0.00151 -0.02213 59 1PY -0.00089 0.00266 0.00956 0.00546 0.01785 60 1PZ -0.00258 -0.00254 -0.00600 -0.00092 -0.01213 61 22 H 1S 0.00749 0.04402 0.48802 0.63265 -0.49559 62 23 H 1S -0.49559 0.25729 -0.02433 0.00090 0.00749 16 17 18 19 20 16 1PZ 0.94818 17 5 C 1S -0.16826 1.24748 18 1PX -0.26696 0.00042 0.92777 19 1PY -0.08557 0.02956 0.02191 0.90764 20 1PZ -0.01050 -0.05326 0.02024 -0.01019 0.99782 21 6 C 1S 0.00966 0.28067 -0.21634 -0.36708 0.22292 22 1PX 0.02019 0.20674 0.21048 -0.58859 0.07756 23 1PY 0.01394 0.37821 -0.49011 -0.03462 0.34786 24 1PZ -0.00273 -0.21653 0.13399 0.32408 -0.03149 25 7 H 1S 0.00275 0.04210 -0.01790 -0.07529 0.02512 26 8 H 1S 0.07524 0.01468 -0.01321 0.02122 0.01398 27 9 H 1S -0.04884 0.02787 0.02203 0.02764 0.02272 28 10 H 1S -0.27911 -0.03107 -0.04211 -0.00439 -0.02281 29 11 H 1S 0.02459 0.55078 -0.08594 0.09430 -0.79154 30 12 H 1S -0.02506 -0.04791 0.03649 0.05139 -0.03698 31 13 C 1S 0.00027 -0.00572 0.00541 -0.00779 -0.00127 32 1PX -0.00076 0.01282 -0.03477 0.05695 0.01842 33 1PY 0.00034 -0.00377 0.01871 -0.03119 -0.01118 34 1PZ 0.00185 -0.00362 0.00566 -0.01189 -0.00003 35 14 C 1S 0.00379 0.03383 -0.09713 0.11676 0.05509 36 1PX 0.01192 0.10986 -0.24331 0.29907 0.12105 37 1PY -0.00166 -0.09623 0.23516 -0.25943 -0.11616 38 1PZ 0.00042 -0.02577 0.06506 -0.07788 -0.01734 39 15 C 1S -0.00305 -0.00759 0.01473 -0.01619 -0.01147 40 1PX -0.00592 -0.02483 0.03722 -0.04231 -0.01369 41 1PY 0.00945 0.02243 -0.03324 0.03449 0.01126 42 1PZ -0.00185 -0.00021 -0.01350 0.01413 0.00943 43 16 C 1S -0.00120 0.00532 -0.01789 0.01964 0.00988 44 1PX -0.00057 -0.01093 0.02795 -0.03301 -0.01414 45 1PY 0.00140 -0.00059 0.00733 -0.00704 -0.00487 46 1PZ -0.00020 -0.00214 0.00521 -0.00590 -0.00225 47 17 O 1S 0.00136 0.00073 -0.00145 0.00235 0.00040 48 1PX 0.00490 -0.00530 0.01337 -0.02030 -0.00642 49 1PY -0.00536 0.00304 -0.00961 0.01294 0.00687 50 1PZ -0.00149 -0.00508 0.01032 -0.01382 -0.00466 51 18 H 1S -0.00489 -0.00561 0.00798 -0.01448 -0.00918 52 19 H 1S 0.00295 0.01166 -0.03439 0.04056 0.01858 53 20 O 1S 0.00052 -0.00008 -0.00015 -0.00005 -0.00030 54 1PX 0.00251 0.00920 -0.02568 0.02742 0.01124 55 1PY -0.00266 -0.00130 0.00161 -0.00113 0.00115 56 1PZ -0.00254 0.00064 -0.00122 0.00155 0.00154 57 21 O 1S 0.00171 -0.00129 0.00076 -0.00084 0.00189 58 1PX 0.00684 -0.02040 0.05298 -0.06886 -0.02665 59 1PY -0.00582 0.01746 -0.03491 0.04301 0.01135 60 1PZ 0.00460 0.00054 -0.00109 0.00222 0.00182 61 22 H 1S -0.25729 -0.02585 -0.00666 -0.05450 -0.03361 62 23 H 1S -0.04402 0.01650 0.06756 -0.02081 -0.00058 21 22 23 24 25 21 6 C 1S 1.22226 22 1PX -0.02342 1.02050 23 1PY -0.05807 -0.01263 0.96089 24 1PZ -0.03918 0.00865 0.03073 0.94531 25 7 H 1S -0.04587 -0.00981 0.00806 -0.06931 0.85992 26 8 H 1S 0.04826 0.00634 -0.00422 0.07393 -0.02400 27 9 H 1S 0.00239 0.00483 -0.00366 0.00045 -0.02240 28 10 H 1S 0.04321 0.06325 0.01740 -0.03521 0.01156 29 11 H 1S -0.04620 -0.02147 -0.06513 0.02954 -0.02631 30 12 H 1S 0.56033 -0.48073 -0.48928 -0.40095 -0.02506 31 13 C 1S 0.00704 0.01793 -0.00947 -0.00464 0.00144 32 1PX -0.00683 -0.01715 0.00142 0.00468 -0.00211 33 1PY -0.00265 -0.01670 0.01784 0.00239 -0.00092 34 1PZ 0.00253 0.00479 -0.00164 -0.00213 0.00049 35 14 C 1S -0.00773 -0.00112 -0.00045 0.00409 0.00214 36 1PX -0.00515 -0.03421 0.01070 0.00466 0.00170 37 1PY 0.00219 0.04231 -0.02737 -0.00893 -0.00174 38 1PZ 0.00694 -0.00866 0.01290 -0.00035 0.00096 39 15 C 1S -0.00604 0.04866 -0.04513 -0.00699 0.00571 40 1PX -0.01084 0.15685 -0.14495 -0.02103 0.02433 41 1PY 0.00946 -0.14302 0.13118 0.01507 -0.01973 42 1PZ -0.00058 0.03293 -0.02726 -0.00520 0.00164 43 16 C 1S 0.00090 -0.01628 0.01368 0.00316 -0.00025 44 1PX -0.00246 0.03805 -0.03282 -0.00640 0.00566 45 1PY 0.00030 -0.00646 0.00642 0.00039 -0.00379 46 1PZ -0.00017 0.00817 -0.00677 -0.00094 0.00025 47 17 O 1S -0.00093 0.00134 -0.00219 0.00038 0.00012 48 1PX 0.00390 -0.01327 0.01668 0.00061 -0.00203 49 1PY 0.00173 0.00709 -0.00602 -0.00190 0.00225 50 1PZ 0.00215 0.01432 -0.00999 -0.00285 0.00102 51 18 H 1S 0.00280 0.02917 -0.03299 -0.00730 0.00409 52 19 H 1S 0.00058 -0.00719 0.00448 0.00043 0.00724 53 20 O 1S -0.00023 -0.00040 0.00022 -0.00025 0.00017 54 1PX 0.00224 -0.04992 0.04409 0.00645 -0.00684 55 1PY -0.00021 0.02361 -0.02113 -0.00150 0.00450 56 1PZ 0.00091 -0.00179 0.00235 0.00042 -0.00040 57 21 O 1S 0.00013 0.00046 -0.00015 -0.00016 0.00012 58 1PX 0.00421 0.02270 -0.01041 -0.00389 0.00136 59 1PY -0.00293 -0.00132 -0.00679 0.00157 -0.00037 60 1PZ -0.00092 0.00043 -0.00107 0.00010 0.00018 61 22 H 1S 0.00141 -0.07200 0.06867 0.00606 -0.00045 62 23 H 1S 0.00595 0.00535 0.00120 0.00380 -0.00611 26 27 28 29 30 26 8 H 1S 0.86189 27 9 H 1S -0.01211 0.89250 28 10 H 1S -0.01791 -0.04486 0.89250 29 11 H 1S 0.01021 -0.01791 -0.01211 0.86189 30 12 H 1S -0.02631 0.01156 -0.02240 -0.02400 0.85992 31 13 C 1S -0.00284 -0.00007 0.02480 0.00088 -0.00025 32 1PX 0.00151 0.00699 0.03323 -0.00087 0.00566 33 1PY 0.00287 0.00202 -0.01644 0.00191 -0.00379 34 1PZ 0.00002 0.00170 0.00143 -0.00478 -0.00025 35 14 C 1S 0.00746 0.00525 -0.01188 -0.00823 0.00571 36 1PX -0.01195 0.00994 -0.03300 -0.01511 0.02433 37 1PY 0.01070 -0.00806 0.02719 0.01877 -0.01973 38 1PZ 0.01438 0.00060 0.00736 0.00061 -0.00164 39 15 C 1S -0.00823 -0.01188 0.00525 0.00746 0.00214 40 1PX -0.01511 -0.03300 0.00994 -0.01195 0.00170 41 1PY 0.01877 0.02719 -0.00806 0.01070 -0.00174 42 1PZ -0.00061 -0.00736 -0.00060 -0.01438 -0.00096 43 16 C 1S 0.00088 0.02480 -0.00007 -0.00284 0.00144 44 1PX -0.00087 0.03323 0.00699 0.00151 -0.00211 45 1PY 0.00191 -0.01644 0.00202 0.00287 -0.00092 46 1PZ 0.00478 -0.00143 -0.00170 -0.00002 -0.00049 47 17 O 1S 0.00066 0.00045 0.00045 0.00066 0.00012 48 1PX 0.00104 0.00888 0.00888 0.00104 -0.00203 49 1PY -0.00401 -0.00054 -0.00054 -0.00401 0.00225 50 1PZ 0.00214 -0.00190 0.00190 -0.00214 -0.00102 51 18 H 1S -0.00501 -0.00436 0.00835 0.00287 0.00724 52 19 H 1S 0.00287 0.00835 -0.00436 -0.00501 0.00409 53 20 O 1S 0.00097 0.00158 0.00022 0.00039 0.00012 54 1PX 0.00420 0.01144 -0.00346 0.00171 0.00136 55 1PY -0.00843 -0.00439 -0.00092 -0.00358 -0.00037 56 1PZ 0.00282 0.00169 -0.00092 -0.00188 -0.00018 57 21 O 1S 0.00039 0.00022 0.00158 0.00097 0.00017 58 1PX 0.00171 -0.00346 0.01144 0.00420 -0.00684 59 1PY -0.00358 -0.00092 -0.00439 -0.00843 0.00450 60 1PZ 0.00188 0.00092 -0.00169 -0.00282 0.00040 61 22 H 1S -0.01074 0.05734 -0.04682 0.00196 -0.00611 62 23 H 1S 0.00196 -0.04682 0.05734 -0.01074 -0.00045 31 32 33 34 35 31 13 C 1S 1.23800 32 1PX -0.03031 0.77139 33 1PY -0.04634 0.06045 0.82970 34 1PZ -0.00241 -0.02417 -0.04021 0.83821 35 14 C 1S 0.28279 -0.18380 -0.32770 0.09030 1.24874 36 1PX 0.26532 0.01436 -0.34135 0.08178 -0.02650 37 1PY 0.43129 -0.33698 -0.32084 0.14497 -0.05284 38 1PZ -0.17935 0.10973 0.20671 0.03491 -0.05441 39 15 C 1S -0.03323 0.01521 0.01357 -0.00830 0.29223 40 1PX -0.02094 0.03919 -0.01617 -0.01123 0.04725 41 1PY -0.00355 -0.04658 0.00314 0.00297 -0.06343 42 1PZ 0.03059 -0.01918 -0.05510 -0.02376 -0.46305 43 16 C 1S -0.01190 0.01493 0.02508 0.00565 -0.03323 44 1PX 0.01493 0.01113 -0.03356 -0.00622 0.01521 45 1PY 0.02508 -0.03356 -0.02583 -0.00875 0.01357 46 1PZ -0.00565 0.00622 0.00875 -0.00696 0.00830 47 17 O 1S 0.10269 0.08194 0.13291 0.17563 -0.00576 48 1PX -0.14947 0.18564 -0.23571 -0.23966 0.04458 49 1PY -0.24514 -0.24228 -0.05163 -0.38828 0.08616 50 1PZ -0.33556 -0.20732 -0.33660 -0.41178 0.03857 51 18 H 1S -0.05322 0.00069 0.06199 -0.03686 0.57509 52 19 H 1S 0.05880 -0.01979 -0.05382 0.01737 -0.04828 53 20 O 1S 0.00327 0.00100 0.00186 0.00694 0.00491 54 1PX 0.00124 -0.04162 0.04297 0.00595 -0.02883 55 1PY -0.00708 0.04438 0.00807 0.00113 -0.01973 56 1PZ -0.05250 -0.02956 -0.04622 -0.06979 -0.01768 57 21 O 1S 0.14087 0.06354 0.11342 -0.23656 0.00774 58 1PX -0.12230 0.68064 -0.31191 0.23690 0.06454 59 1PY -0.21368 -0.31257 0.32760 0.42452 0.10488 60 1PZ 0.52005 0.22975 0.40965 -0.47497 -0.01390 61 22 H 1S 0.00285 0.00421 -0.00829 -0.00043 0.02366 62 23 H 1S 0.00416 -0.00402 -0.00439 0.00027 0.00126 36 37 38 39 40 36 1PX 1.03464 37 1PY -0.04588 0.96772 38 1PZ 0.01787 0.04364 0.95408 39 15 C 1S 0.04725 -0.06343 0.46305 1.24874 40 1PX 0.42048 -0.25448 -0.07882 -0.02650 1.03464 41 1PY -0.25448 0.38278 0.00581 -0.05284 -0.04588 42 1PZ 0.07882 -0.00581 -0.66327 0.05441 -0.01787 43 16 C 1S -0.02094 -0.00355 -0.03059 0.28279 0.26532 44 1PX 0.03919 -0.04658 0.01918 -0.18380 0.01436 45 1PY -0.01617 0.00314 0.05510 -0.32770 -0.34135 46 1PZ 0.01123 -0.00297 -0.02376 -0.09030 -0.08178 47 17 O 1S -0.00330 -0.01581 -0.01202 -0.00576 -0.00330 48 1PX -0.01674 0.10514 -0.01129 0.04458 -0.01674 49 1PY 0.07471 0.09087 -0.03591 0.08616 0.07471 50 1PZ 0.05584 0.06509 -0.03204 -0.03857 -0.05584 51 18 H 1S -0.53694 -0.32670 -0.45578 -0.04828 -0.00791 52 19 H 1S -0.00791 -0.00213 -0.06410 0.57509 -0.53694 53 20 O 1S -0.00017 0.00192 0.00902 0.00774 0.00494 54 1PX -0.06877 0.07101 -0.01281 0.06454 0.00634 55 1PY 0.03970 -0.02398 -0.05669 0.10488 0.10226 56 1PZ 0.00142 0.00651 -0.03296 0.01390 0.01724 57 21 O 1S 0.00494 0.00600 0.00750 0.00491 -0.00017 58 1PX 0.00634 0.09346 -0.03619 -0.02883 -0.06877 59 1PY 0.10226 0.10082 -0.06310 -0.01973 0.03970 60 1PZ -0.01724 -0.03613 0.01579 0.01768 -0.00142 61 22 H 1S 0.06357 -0.04889 -0.01316 0.00126 0.00344 62 23 H 1S 0.00344 -0.00369 -0.00286 0.02366 0.06357 41 42 43 44 45 41 1PY 0.96772 42 1PZ -0.04364 0.95408 43 16 C 1S 0.43129 0.17935 1.23800 44 1PX -0.33698 -0.10973 -0.03031 0.77139 45 1PY -0.32084 -0.20671 -0.04634 0.06045 0.82970 46 1PZ -0.14497 0.03491 0.00241 0.02417 0.04021 47 17 O 1S -0.01581 0.01202 0.10269 0.08194 0.13291 48 1PX 0.10514 0.01129 -0.14947 0.18564 -0.23571 49 1PY 0.09087 0.03591 -0.24514 -0.24228 -0.05163 50 1PZ -0.06509 -0.03204 0.33556 0.20732 0.33660 51 18 H 1S -0.00213 0.06410 0.05880 -0.01979 -0.05382 52 19 H 1S -0.32670 0.45578 -0.05322 0.00069 0.06199 53 20 O 1S 0.00600 -0.00750 0.14087 0.06354 0.11342 54 1PX 0.09346 0.03619 -0.12230 0.68064 -0.31191 55 1PY 0.10082 0.06310 -0.21368 -0.31257 0.32760 56 1PZ 0.03613 0.01579 -0.52005 -0.22975 -0.40965 57 21 O 1S 0.00192 -0.00902 0.00327 0.00100 0.00186 58 1PX 0.07101 0.01281 0.00124 -0.04162 0.04297 59 1PY -0.02398 0.05669 -0.00708 0.04438 0.00807 60 1PZ -0.00651 -0.03296 0.05250 0.02956 0.04622 61 22 H 1S -0.00369 0.00286 0.00416 -0.00402 -0.00439 62 23 H 1S -0.04889 0.01316 0.00285 0.00421 -0.00829 46 47 48 49 50 46 1PZ 0.83821 47 17 O 1S -0.17563 1.88356 48 1PX 0.23966 0.13431 1.69967 49 1PY 0.38828 0.21996 -0.19722 1.49068 50 1PZ -0.41178 0.00000 0.00000 0.00000 1.19062 51 18 H 1S -0.01737 0.01355 -0.01800 -0.05780 -0.05586 52 19 H 1S 0.03686 0.01355 -0.01800 -0.05780 0.05586 53 20 O 1S 0.23656 -0.00124 -0.00841 -0.01526 -0.01434 54 1PX -0.23690 -0.03326 -0.12250 0.15611 -0.05129 55 1PY -0.42452 -0.05143 0.14809 0.03024 -0.08799 56 1PZ -0.47497 0.07908 -0.06957 -0.10772 0.13808 57 21 O 1S -0.00694 -0.00124 -0.00841 -0.01526 0.01434 58 1PX -0.00595 -0.03326 -0.12250 0.15611 0.05129 59 1PY -0.00113 -0.05143 0.14809 0.03024 0.08799 60 1PZ -0.06979 -0.07908 0.06957 0.10772 0.13808 61 22 H 1S -0.00027 0.00144 -0.00140 -0.00207 -0.00383 62 23 H 1S 0.00043 0.00144 -0.00140 -0.00207 0.00383 51 52 53 54 55 51 18 H 1S 0.82938 52 19 H 1S -0.01409 0.82938 53 20 O 1S -0.00053 -0.00217 1.91063 54 1PX 0.01198 0.02644 0.06378 1.47737 55 1PY 0.02868 -0.02800 0.11161 0.13126 1.61765 56 1PZ 0.00335 -0.00481 0.24615 -0.15551 -0.26842 57 21 O 1S -0.00217 -0.00053 0.00068 -0.00190 -0.00341 58 1PX 0.02644 0.01198 -0.00190 0.06229 -0.04052 59 1PY -0.02800 0.02868 -0.00341 -0.04052 0.01527 60 1PZ 0.00481 -0.00335 -0.00252 -0.01569 -0.02135 61 22 H 1S -0.00730 0.00801 -0.00036 0.00129 0.00376 62 23 H 1S 0.00801 -0.00730 0.00068 -0.00344 0.00331 56 57 58 59 60 56 1PZ 1.25761 57 21 O 1S 0.00252 1.91063 58 1PX 0.01569 0.06378 1.47737 59 1PY 0.02135 0.11161 0.13126 1.61765 60 1PZ 0.05708 -0.24615 0.15551 0.26842 1.25761 61 22 H 1S 0.00048 0.00068 -0.00344 0.00331 0.00330 62 23 H 1S -0.00330 -0.00036 0.00129 0.00376 -0.00048 61 62 61 22 H 1S 0.89710 62 23 H 1S -0.05775 0.89710 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.22226 2 1PX 0.00000 1.02050 3 1PY 0.00000 0.00000 0.96089 4 1PZ 0.00000 0.00000 0.00000 0.94531 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.24748 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.92777 7 1PY 0.00000 0.90764 8 1PZ 0.00000 0.00000 0.99782 9 3 C 1S 0.00000 0.00000 0.00000 1.21365 10 1PX 0.00000 0.00000 0.00000 0.00000 0.95750 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03219 12 1PZ 0.00000 0.94818 13 4 C 1S 0.00000 0.00000 1.21365 14 1PX 0.00000 0.00000 0.00000 0.95750 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03219 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.94818 17 5 C 1S 0.00000 1.24748 18 1PX 0.00000 0.00000 0.92777 19 1PY 0.00000 0.00000 0.00000 0.90764 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99782 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.22226 22 1PX 0.00000 1.02050 23 1PY 0.00000 0.00000 0.96089 24 1PZ 0.00000 0.00000 0.00000 0.94531 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85992 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86189 27 9 H 1S 0.00000 0.89250 28 10 H 1S 0.00000 0.00000 0.89250 29 11 H 1S 0.00000 0.00000 0.00000 0.86189 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85992 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.23800 32 1PX 0.00000 0.77139 33 1PY 0.00000 0.00000 0.82970 34 1PZ 0.00000 0.00000 0.00000 0.83821 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.24874 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.03464 37 1PY 0.00000 0.96772 38 1PZ 0.00000 0.00000 0.95408 39 15 C 1S 0.00000 0.00000 0.00000 1.24874 40 1PX 0.00000 0.00000 0.00000 0.00000 1.03464 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.96772 42 1PZ 0.00000 0.95408 43 16 C 1S 0.00000 0.00000 1.23800 44 1PX 0.00000 0.00000 0.00000 0.77139 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82970 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.83821 47 17 O 1S 0.00000 1.88356 48 1PX 0.00000 0.00000 1.69967 49 1PY 0.00000 0.00000 0.00000 1.49068 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.19062 51 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 18 H 1S 0.82938 52 19 H 1S 0.00000 0.82938 53 20 O 1S 0.00000 0.00000 1.91063 54 1PX 0.00000 0.00000 0.00000 1.47737 55 1PY 0.00000 0.00000 0.00000 0.00000 1.61765 56 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 1PZ 1.25761 57 21 O 1S 0.00000 1.91063 58 1PX 0.00000 0.00000 1.47737 59 1PY 0.00000 0.00000 0.00000 1.61765 60 1PZ 0.00000 0.00000 0.00000 0.00000 1.25761 61 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 61 22 H 1S 0.89710 62 23 H 1S 0.00000 0.89710 Gross orbital populations: 1 1 1 C 1S 1.22226 2 1PX 1.02050 3 1PY 0.96089 4 1PZ 0.94531 5 2 C 1S 1.24748 6 1PX 0.92777 7 1PY 0.90764 8 1PZ 0.99782 9 3 C 1S 1.21365 10 1PX 0.95750 11 1PY 1.03219 12 1PZ 0.94818 13 4 C 1S 1.21365 14 1PX 0.95750 15 1PY 1.03219 16 1PZ 0.94818 17 5 C 1S 1.24748 18 1PX 0.92777 19 1PY 0.90764 20 1PZ 0.99782 21 6 C 1S 1.22226 22 1PX 1.02050 23 1PY 0.96089 24 1PZ 0.94531 25 7 H 1S 0.85992 26 8 H 1S 0.86189 27 9 H 1S 0.89250 28 10 H 1S 0.89250 29 11 H 1S 0.86189 30 12 H 1S 0.85992 31 13 C 1S 1.23800 32 1PX 0.77139 33 1PY 0.82970 34 1PZ 0.83821 35 14 C 1S 1.24874 36 1PX 1.03464 37 1PY 0.96772 38 1PZ 0.95408 39 15 C 1S 1.24874 40 1PX 1.03464 41 1PY 0.96772 42 1PZ 0.95408 43 16 C 1S 1.23800 44 1PX 0.77139 45 1PY 0.82970 46 1PZ 0.83821 47 17 O 1S 1.88356 48 1PX 1.69967 49 1PY 1.49068 50 1PZ 1.19062 51 18 H 1S 0.82938 52 19 H 1S 0.82938 53 20 O 1S 1.91063 54 1PX 1.47737 55 1PY 1.61765 56 1PZ 1.25761 57 21 O 1S 1.91063 58 1PX 1.47737 59 1PY 1.61765 60 1PZ 1.25761 61 22 H 1S 0.89710 62 23 H 1S 0.89710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205188 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.151514 4 C -0.151514 5 C -0.080715 6 C -0.148966 7 H 0.140077 8 H 0.138113 9 H 0.107496 10 H 0.107496 11 H 0.138113 12 H 0.140077 13 C 0.322702 14 C -0.205188 15 C -0.205188 16 C 0.322702 17 O -0.264536 18 H 0.170622 19 H 0.170622 20 O -0.263258 21 O -0.263258 22 H 0.102900 23 H 0.102900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C 0.058882 4 C 0.058882 5 C 0.057398 6 C -0.008889 13 C 0.322702 14 C -0.034566 15 C -0.034566 16 C 0.322702 17 O -0.264536 20 O -0.263258 21 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1707 Y= -5.4394 Z= 0.0000 Tot= 5.5639 N-N= 4.705605369724D+02 E-N=-8.432725452007D+02 KE=-4.715048388834D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.555559 -1.376123 2 O -1.456666 -1.327810 3 O -1.444572 -1.217898 4 O -1.369115 -1.145830 5 O -1.232383 -1.113425 6 O -1.190125 -1.112241 7 O -1.181082 -1.101751 8 O -0.971647 -0.881520 9 O -0.892349 -0.842380 10 O -0.869470 -0.816808 11 O -0.832270 -0.754368 12 O -0.810287 -0.749300 13 O -0.679675 -0.639164 14 O -0.664243 -0.629680 15 O -0.654385 -0.615134 16 O -0.646804 -0.643077 17 O -0.632040 -0.595786 18 O -0.590503 -0.525196 19 O -0.583286 -0.553994 20 O -0.570265 -0.509090 21 O -0.555322 -0.523293 22 O -0.548267 -0.514526 23 O -0.542760 -0.508643 24 O -0.529829 -0.514934 25 O -0.523252 -0.511968 26 O -0.480191 -0.473184 27 O -0.469640 -0.493682 28 O -0.455372 -0.453520 29 O -0.455302 -0.425555 30 O -0.445453 -0.442838 31 O -0.432451 -0.396186 32 O -0.425437 -0.394447 33 O -0.366692 -0.382893 34 O -0.342746 -0.388998 35 V -0.040451 -0.296903 36 V -0.020121 -0.296946 37 V 0.033847 -0.254346 38 V 0.052596 -0.227817 39 V 0.063099 -0.248697 40 V 0.067019 -0.244164 41 V 0.093147 -0.254175 42 V 0.106062 -0.202544 43 V 0.115638 -0.250961 44 V 0.118897 -0.254754 45 V 0.123463 -0.291254 46 V 0.127543 -0.301552 47 V 0.132486 -0.283547 48 V 0.138318 -0.200428 49 V 0.143073 -0.212379 50 V 0.146726 -0.270026 51 V 0.147400 -0.259349 52 V 0.154501 -0.248411 53 V 0.155345 -0.274840 54 V 0.157695 -0.249800 55 V 0.158961 -0.262718 56 V 0.163875 -0.209443 57 V 0.175670 -0.215837 58 V 0.181712 -0.167724 59 V 0.190906 -0.185497 60 V 0.195319 -0.111871 61 V 0.226270 -0.079685 62 V 0.229792 -0.088318 Total kinetic energy from orbitals=-4.715048388834D+01 1|1|UNPC-CHWS-273|SP|RAM1|ZDO|C10H10O3|MS8009|10-Nov-2011|0||# ram1 sc rf=check guess=input geom=connectivity pop=full||Title Card Required|| 0,1|C,0,-2.30661953,0.69838026,-0.66350303|C,0,-1.37062925,1.35549863, 0.13424592|C,0,-0.96583835,0.76104022,1.43891381|C,0,-0.96583835,-0.76 104043,1.43891375|C,0,-1.37062921,-1.3554987,0.13424577|C,0,-2.3066195 1,-0.69838027,-0.66350312|H,0,-2.91502927,1.25467351,-1.39099736|H,0,- 1.21178926,2.44132449,0.03078389|H,0,0.0449408,1.14594706,1.74483731|H ,0,0.04494079,-1.1459473,1.74483721|H,0,-1.21178929,-2.44132458,0.0307 8374|H,0,-2.91502922,-1.25467343,-1.39099753|C,0,1.42508289,-1.1398183 5,-0.23844075|C,0,0.29207824,-0.7050555,-1.09983073|C,0,0.29207814,0.7 0505544,-1.09983071|C,0,1.4250827,1.13981846,-0.23844077|O,0,2.0772368 1,0.0000001,0.27398129|H,0,-0.06611918,-1.34696006,-1.90815023|H,0,-0. 06611934,1.3469599,-1.90815027|O,0,1.88592693,2.21878083,0.09796496|O, 0,1.8859272,-2.21878068,0.09796499|H,0,-1.69281008,-1.13058928,2.21557 118|H,0,-1.69281007,1.13058903,2.21557129||Version=IA32W-G09RevB.01|St ate=1-A'|HF=-0.0504199|RMSD=5.605e-009|Dipole=-2.0741438,0.,-0.6998099 |PG=CS [SG(O1),X(C10H10O2)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 19:11:41 2011.