1Entering Gaussian System, Link 0=/disk2/g92/g92/g92 Initial command: /disk2/g92/g92/l1.exe /disk2/tmp/g92-7865.int-inp -scrdir /disk2/tmp 1Entering Link 1 = /disk2/g92/g92/l1.exe PID= 7867. Copyright (c) 1992, Gaussian, Inc. All Rights Reserved. This work is based on 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc., 4415 Fifth Avenue, Pittsburgh, PA 15213 Cite this work as: Gaussian 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************* Gaussian 92: SGI-G92RevC 18-Jul-1992 21-Sep-1992 ************************************* %Chk=/disk2/g92/chk/dew3 ---------------------------------------------- #N HF/3-21G pop=reg guess=read scf=direct test ---------------------------------------------- 1/29=10000/1; 2/12=2/2; 3/5=5,11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,32=1/2; 6/19=1,28=1/1; 99/5=1,9=1/99; ---------------------------------------------------------- Dewar benzene neutral State=1-A1 RHF/3-21G HF=-229.2683094 ---------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X0 X1 X0 2. X2 X1 1. X0 90. X3 X1 r1 X0 a1 X2 -90. 0 X4 X1 r1 X0 a1 X3 180. 0 C1 X1 rx1c1 X0 90. X2 180. 0 C2 X1 rx1c1 X0 90. C1 180. 0 C3 X3 rx3c3 X1 90. C2 180. 0 C4 X3 rx3c3 X1 90. C1 180. 0 C5 X4 rx3c3 X1 90. C2 180. 0 C6 X4 rx3c3 X1 90. C1 180. 0 H1 C1 rh1 X1 ah1 X0 0. 0 H2 C2 rh1 X1 ah1 X0 0. 0 H3 C3 rh3 X3 ah3 X1 dh3 0 H4 C4 rh3 X3 ah3 X1 -dh3 0 H5 C5 rh3 X4 ah3 X1 -dh3 0 H6 C6 rh3 X4 ah3 X1 dh3 0 Variables: r1 1.53909 a1 122.85506 rx1c1 0.79858 rx3c3 0.66309 rh1 1.07534 rh3 1.06788 ah1 122.77645 ah3 133.31129 dh3 182.69267 ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 X 1 2.000000( 1) 3 X 2 1.000000( 2) 1 90.000( 17) 4 X 2 1.539091( 3) 1 122.855( 18) 3 -90.000( 32) 0 5 X 2 1.539091( 4) 1 122.855( 19) 4 180.000( 33) 0 6 1 C 2 0.798575( 5) 1 90.000( 20) 3 180.000( 34) 0 7 2 C 2 0.798575( 6) 1 90.000( 21) 6 180.000( 35) 0 8 3 C 4 0.663094( 7) 2 90.000( 22) 7 180.000( 36) 0 9 4 C 4 0.663094( 8) 2 90.000( 23) 6 180.000( 37) 0 10 5 C 5 0.663094( 9) 2 90.000( 24) 7 180.000( 38) 0 11 6 C 5 0.663094( 10) 2 90.000( 25) 6 180.000( 39) 0 12 7 H 6 1.075338( 11) 2 122.776( 26) 1 0.000( 40) 0 13 8 H 7 1.075338( 12) 2 122.776( 27) 1 0.000( 41) 0 14 9 H 8 1.067877( 13) 4 133.311( 28) 2 182.693( 42) 0 15 10 H 9 1.067877( 14) 4 133.311( 29) 2 -182.693( 43) 0 16 11 H 10 1.067877( 15) 5 133.311( 30) 2 -182.693( 44) 0 17 12 H 11 1.067877( 16) 5 133.311( 31) 2 182.693( 45) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 -1 0.000000 0.000000 2.000000 3 -1 1.000000 0.000000 2.000000 4 -1 0.000000 -1.292907 2.834981 5 -1 0.000000 1.292907 2.834981 6 6 -0.798575 0.000000 2.000000 7 6 0.798575 0.000000 2.000000 8 6 -0.663094 -1.292907 2.834981 9 6 0.663094 -1.292907 2.834981 10 6 -0.663094 1.292907 2.834981 11 6 0.663094 1.292907 2.834981 12 1 -1.380723 0.000000 1.095867 13 1 1.380723 0.000000 1.095867 14 1 -1.395617 -1.925121 3.286730 15 1 1.395617 -1.925121 3.286730 16 1 -1.395617 1.925121 3.286730 17 1 1.395617 1.925121 3.286730 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 X 2.000000 0.000000 3 X 2.236068 1.000000 0.000000 4 X 3.115883 1.539091 1.835429 0.000000 5 X 3.115883 1.539091 1.835429 2.585814 0.000000 6 C 2.153537 0.798575 1.798575 1.733933 1.733933 7 C 2.153537 0.798575 0.201425 1.733933 1.733933 8 C 3.185658 1.675856 2.265984 0.663094 2.669480 9 C 3.185658 1.675856 1.575534 0.663094 2.669480 10 C 3.185658 1.675856 2.265984 2.669480 0.663094 11 C 3.185658 1.675856 1.575534 2.669480 0.663094 12 H 1.762760 1.650410 2.546625 2.569537 2.569537 13 H 1.762760 1.650410 0.981023 2.569537 2.569537 14 H 4.056653 2.703611 3.331778 1.597347 3.536598 15 H 4.056653 2.703611 2.349101 1.597347 3.536598 16 H 4.056653 2.703611 3.331778 3.536598 1.597347 17 H 4.056653 2.703611 2.349101 3.536598 1.597347 6 7 8 9 10 6 C 0.000000 7 C 1.597151 0.000000 8 C 1.545043 2.122564 0.000000 9 C 2.122564 1.545043 1.326188 0.000000 10 C 1.545043 2.122564 2.585814 2.906064 0.000000 11 C 2.122564 1.545043 2.906064 2.585814 1.326188 12 H 1.075338 2.359406 2.282787 2.978811 2.282787 13 H 2.359406 1.075338 2.978811 2.282787 2.978811 14 H 2.391281 3.190023 1.067877 2.200469 3.331121 15 H 3.190023 2.391281 2.200469 1.067877 3.846826 16 H 2.391281 3.190023 3.331121 3.846826 1.067877 17 H 3.190023 2.391281 3.846826 3.331121 2.200469 11 12 13 14 15 11 C 0.000000 12 H 2.978811 0.000000 13 H 2.282787 2.761447 0.000000 14 H 3.846826 2.916538 4.026665 0.000000 15 H 3.331121 4.026665 2.916538 2.791234 0.000000 16 H 2.200469 2.916538 4.026665 3.850242 4.755560 17 H 1.067877 4.026665 2.916538 4.755560 3.850242 16 17 16 H 0.000000 17 H 2.791234 0.000000 Interatomic angles: X1-X2-X3= 90. X1-X2-X4=122.8551 X3-X2-X4= 90. X1-X2-X5=122.8551 X3-X2-X5= 90. X4-X2-X5=114.2899 X1-X2-C6= 90. X3-X2-C6=180. X4-X2-C6= 90. X5-X2-C6= 90. X1-X2-C7= 90. X3-X2-C7= 0. X4-X2-C7= 90. X5-X2-C7= 90. C6-X2-C7=180. X2-X4-C8= 90. X2-X4-C9= 90. C8-X4-C9=180. X2-X5-C10= 90. X2-X5-C11= 90. C10-X5-C11=180. X2-C6-H12=122.7764 X2-C7-H13=122.7764 X4-C8-H14=133.3113 X4-C9-H15=133.3113 X5-C10-H16=133.3113 X5-C11-H17=133.3113 STOICHIOMETRY C6H6 FRAMEWORK GROUP C2V[SGV(C2H2),X(C4H4)] DEG. OF FREEDOM 9 FULL POINT GROUP C2V NOP 4 LARGEST ABELIAN SUBGROUP C2V NOP 4 LARGEST CONCISE ABELIAN SUBGROUP C2V NOP 4 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 -0.798575 0.556624 2 6 0.000000 0.798575 0.556624 3 6 -1.292907 -0.663094 -0.278357 4 6 -1.292907 0.663094 -0.278357 5 6 1.292907 -0.663094 -0.278357 6 6 1.292907 0.663094 -0.278357 7 1 0.000000 -1.380723 1.460756 8 1 0.000000 1.380723 1.460756 9 1 -1.925121 -1.395617 -0.730106 10 1 -1.925121 1.395617 -0.730106 11 1 1.925121 -1.395617 -0.730106 12 1 1.925121 1.395617 -0.730106 ---------------------------------------------------------- Rotational constants (GHZ): 7.6910256 4.4810040 3.5271450 Isotopes: C-12,C-12,C-12,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Standard basis: 3-21G (S, S=P, 6D, 7F) There are 20 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 20 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.013. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 66 basis functions 108 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 208.5376275493 Hartrees. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt The smallest eigenvalue of the overlap matrix is 2.465D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the checkpoint file: /disk2/g92/chk/dew3.chk Guess basis functions will be translated to current atomic coordinates. INITIAL GUESS ORBITAL SYMMETRIES. OCCUPIED (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) VIRTUAL (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) Alpha deviation from unit magnitude is 7.11D-15 for orbital 36. Alpha deviation from orthogonality is 8.86D-15 for orbitals 66 65. Warning! Cutoffs for single-point calculations used. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-04 within 64 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. Two-electron integral symmetry used by symmetrizing Fock matrices. IEnd= 29105 IEndB= 29105 NGot= 2000000 MDV= 1979542 LenX= 1979542 Fock matrices will be formed incrementally for 20 cycles. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=1 JSym2E=1. Fock matrices symmetrized in FoFDir. SCF DONE: E(RHF) = -229.268303347 A.U. AFTER 2 CYCLES CONVG = 0.1942D-05 -V/T = 2.0016 S**2 = 0.0000 KE= 2.289089500481D+02 PE=-9.504405199757D+02 EE= 2.837256390316D+02 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** ORBITAL SYMMETRIES. OCCUPIED (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) VIRTUAL (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1) (B2) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) THE ELECTRONIC STATE IS 1-A1. Alpha eigenvalues -- -11.18654 -11.18631 -11.17468 -11.17467 -11.17384 Alpha eigenvalues -- -11.17382 -1.20080 -1.04490 -0.89023 -0.86159 Alpha eigenvalues -- -0.75167 -0.69558 -0.67610 -0.66420 -0.57727 Alpha eigenvalues -- -0.53542 -0.48931 -0.44114 -0.43874 -0.36417 Alpha eigenvalues -- -0.33916 0.15302 0.22039 0.30465 0.31070 Alpha eigenvalues -- 0.31803 0.32037 0.34504 0.35947 0.37324 Alpha eigenvalues -- 0.37635 0.38718 0.51667 0.51989 0.64097 Alpha eigenvalues -- 0.78477 0.90605 0.93179 0.94894 0.96958 Alpha eigenvalues -- 0.97818 1.00468 1.01222 1.04527 1.06359 Alpha eigenvalues -- 1.07881 1.17019 1.17923 1.20858 1.21072 Alpha eigenvalues -- 1.23767 1.28359 1.35083 1.35552 1.37511 Alpha eigenvalues -- 1.39541 1.42779 1.46165 1.60132 1.61217 Alpha eigenvalues -- 1.62594 2.01084 2.02215 2.30163 2.60451 Alpha eigenvalues -- 2.77639 Molecular Orbital Coefficients 1 2 3 4 5 (B2) (A1) (B1) (A2) (B2) EIGENVALUES -- -11.18654 -11.18631 -11.17468 -11.17467 -11.17384 1 1 C 1S 0.69974 0.69849 0.00000 0.00000 0.00206 2 2S (I) 0.07988 0.07393 0.00000 0.00000 -0.00020 3 2PX (I) 0.00000 0.00000 -0.00031 -0.00150 0.00000 4 2PY (I) 0.00011 0.00321 0.00000 0.00000 -0.00016 5 2PZ (I) -0.00125 -0.00150 0.00000 0.00000 -0.00054 6 2S (O) -0.11247 -0.05064 0.00000 0.00000 0.02037 7 2PX (O) 0.00000 0.00000 -0.01141 -0.01906 0.00000 8 2PY (O) -0.03258 -0.00482 0.00000 0.00000 0.00465 9 2PZ (O) 0.02001 0.01218 0.00000 0.00000 -0.00412 10 2 C 1S -0.69974 0.69849 0.00000 0.00000 -0.00206 11 2S (I) -0.07988 0.07393 0.00000 0.00000 0.00020 12 2PX (I) 0.00000 0.00000 -0.00031 0.00150 0.00000 13 2PY (I) 0.00011 -0.00321 0.00000 0.00000 -0.00016 14 2PZ (I) 0.00125 -0.00150 0.00000 0.00000 0.00054 15 2S (O) 0.11247 -0.05064 0.00000 0.00000 -0.02037 16 2PX (O) 0.00000 0.00000 -0.01141 0.01906 0.00000 17 2PY (O) -0.03258 0.00482 0.00000 0.00000 0.00465 18 2PZ (O) -0.02001 0.01218 0.00000 0.00000 0.00412 19 3 C 1S -0.00188 -0.00353 0.49364 0.49414 0.49354 20 2S (I) -0.00170 -0.00220 0.04920 0.05448 0.05012 21 2PX (I) 0.00071 0.00073 0.00153 0.00198 0.00024 22 2PY (I) 0.00018 -0.00019 0.00011 0.00131 0.00177 23 2PZ (I) 0.00042 0.00037 0.00030 0.00089 0.00047 24 2S (O) 0.03640 0.01382 -0.02566 -0.07688 -0.05326 25 2PX (O) 0.01874 0.00896 -0.00666 -0.01767 -0.00498 26 2PY (O) 0.00966 0.00110 -0.00063 -0.02871 -0.01803 27 2PZ (O) 0.00904 0.00411 -0.00371 -0.01109 -0.00440 28 4 C 1S 0.00188 -0.00353 0.49364 -0.49414 -0.49354 29 2S (I) 0.00170 -0.00220 0.04920 -0.05448 -0.05012 30 2PX (I) -0.00071 0.00073 0.00153 -0.00198 -0.00024 31 2PY (I) 0.00018 0.00019 -0.00011 0.00131 0.00177 32 2PZ (I) -0.00042 0.00037 0.00030 -0.00089 -0.00047 33 2S (O) -0.03640 0.01382 -0.02566 0.07688 0.05326 34 2PX (O) -0.01874 0.00896 -0.00666 0.01767 0.00498 35 2PY (O) 0.00966 -0.00110 0.00063 -0.02871 -0.01803 36 2PZ (O) -0.00904 0.00411 -0.00371 0.01109 0.00440 37 5 C 1S -0.00188 -0.00353 -0.49364 -0.49414 0.49354 38 2S (I) -0.00170 -0.00220 -0.04920 -0.05448 0.05012 39 2PX (I) -0.00071 -0.00073 0.00153 0.00198 -0.00024 40 2PY (I) 0.00018 -0.00019 -0.00011 -0.00131 0.00177 41 2PZ (I) 0.00042 0.00037 -0.00030 -0.00089 0.00047 42 2S (O) 0.03640 0.01382 0.02566 0.07688 -0.05326 43 2PX (O) -0.01874 -0.00896 -0.00666 -0.01767 0.00498 44 2PY (O) 0.00966 0.00110 0.00063 0.02871 -0.01803 45 2PZ (O) 0.00904 0.00411 0.00371 0.01109 -0.00440 46 6 C 1S 0.00188 -0.00353 -0.49364 0.49414 -0.49354 47 2S (I) 0.00170 -0.00220 -0.04920 0.05448 -0.05012 48 2PX (I) 0.00071 -0.00073 0.00153 -0.00198 0.00024 49 2PY (I) 0.00018 0.00019 0.00011 -0.00131 0.00177 50 2PZ (I) -0.00042 0.00037 -0.00030 0.00089 -0.00047 51 2S (O) -0.03640 0.01382 0.02566 -0.07688 0.05326 52 2PX (O) 0.01874 -0.00896 -0.00666 0.01767 -0.00498 53 2PY (O) 0.00966 -0.00110 -0.00063 0.02871 -0.01803 54 2PZ (O) -0.00904 0.00411 0.00371 -0.01109 0.00440 55 7 H 1S (I) 0.00020 -0.00193 0.00000 0.00000 -0.00119 56 1S (O) 0.00262 0.00514 0.00000 0.00000 0.00130 57 8 H 1S (I) -0.00020 -0.00193 0.00000 0.00000 0.00119 58 1S (O) -0.00262 0.00514 0.00000 0.00000 -0.00130 59 9 H 1S (I) 0.00029 -0.00020 -0.00181 -0.00184 -0.00118 60 1S (O) 0.00432 0.00219 0.00349 -0.00320 0.00173 61 10 H 1S (I) -0.00029 -0.00020 -0.00181 0.00184 0.00118 62 1S (O) -0.00432 0.00219 0.00349 0.00320 -0.00173 63 11 H 1S (I) 0.00029 -0.00020 0.00181 0.00184 -0.00118 64 1S (O) 0.00432 0.00219 -0.00349 0.00320 0.00173 65 12 H 1S (I) -0.00029 -0.00020 0.00181 -0.00184 0.00118 66 1S (O) -0.00432 0.00219 -0.00349 -0.00320 -0.00173 6 7 8 9 10 (A1) (A1) (B1) (B2) (A1) EIGENVALUES -- -11.17382 -1.20080 -1.04490 -0.89023 -0.86159 1 1 C 1S 0.00432 -0.11059 0.00000 -0.12556 -0.10364 2 2S (I) -0.00071 0.09890 0.00000 0.09941 0.08994 3 2PX (I) 0.00000 0.00000 -0.09401 0.00000 0.00000 4 2PY (I) 0.00016 0.05417 0.00000 -0.06980 0.03463 5 2PZ (I) -0.00014 -0.03491 0.00000 -0.02037 0.06174 6 2S (O) 0.01062 0.24234 0.00000 0.49219 0.35140 7 2PX (O) 0.00000 0.00000 0.00054 0.00000 0.00000 8 2PY (O) 0.00016 0.04593 0.00000 0.05172 0.03680 9 2PZ (O) -0.00314 -0.05519 0.00000 -0.06193 -0.00656 10 2 C 1S 0.00432 -0.11059 0.00000 0.12556 -0.10364 11 2S (I) -0.00071 0.09890 0.00000 -0.09941 0.08994 12 2PX (I) 0.00000 0.00000 -0.09401 0.00000 0.00000 13 2PY (I) -0.00016 -0.05417 0.00000 -0.06980 -0.03463 14 2PZ (I) -0.00014 -0.03491 0.00000 0.02037 0.06174 15 2S (O) 0.01062 0.24234 0.00000 -0.49219 0.35140 16 2PX (O) 0.00000 0.00000 0.00054 0.00000 0.00000 17 2PY (O) -0.00016 -0.04593 0.00000 0.05172 -0.03680 18 2PZ (O) -0.00314 -0.05519 0.00000 0.06193 -0.00656 19 3 C 1S 0.49327 -0.08418 -0.11859 -0.06655 0.07701 20 2S (I) 0.04572 0.09796 0.12107 0.07142 -0.07984 21 2PX (I) -0.00016 0.04272 0.00264 0.03645 0.07137 22 2PY (I) -0.00070 0.05831 0.08865 -0.06382 -0.06580 23 2PZ (I) 0.00034 0.02118 0.01013 0.01929 0.05925 24 2S (O) -0.02016 0.11747 0.26068 0.14081 -0.22976 25 2PX (O) -0.00154 -0.00434 0.03332 -0.01783 0.00731 26 2PY (O) 0.00114 0.01246 0.03861 -0.02482 -0.02311 27 2PZ (O) -0.00157 0.00433 0.02272 -0.00171 0.01639 28 4 C 1S 0.49327 -0.08418 -0.11859 0.06655 0.07701 29 2S (I) 0.04572 0.09796 0.12107 -0.07142 -0.07984 30 2PX (I) -0.00016 0.04272 0.00264 -0.03645 0.07137 31 2PY (I) 0.00070 -0.05831 -0.08865 -0.06382 0.06580 32 2PZ (I) 0.00034 0.02118 0.01013 -0.01929 0.05925 33 2S (O) -0.02016 0.11747 0.26068 -0.14081 -0.22976 34 2PX (O) -0.00154 -0.00434 0.03332 0.01783 0.00731 35 2PY (O) -0.00114 -0.01246 -0.03861 -0.02482 0.02311 36 2PZ (O) -0.00157 0.00433 0.02272 0.00171 0.01639 37 5 C 1S 0.49327 -0.08418 0.11859 -0.06655 0.07701 38 2S (I) 0.04572 0.09796 -0.12107 0.07142 -0.07984 39 2PX (I) 0.00016 -0.04272 0.00264 -0.03645 -0.07137 40 2PY (I) -0.00070 0.05831 -0.08865 -0.06382 -0.06580 41 2PZ (I) 0.00034 0.02118 -0.01013 0.01929 0.05925 42 2S (O) -0.02016 0.11747 -0.26068 0.14081 -0.22976 43 2PX (O) 0.00154 0.00434 0.03332 0.01783 -0.00731 44 2PY (O) 0.00114 0.01246 -0.03861 -0.02482 -0.02311 45 2PZ (O) -0.00157 0.00433 -0.02272 -0.00171 0.01639 46 6 C 1S 0.49327 -0.08418 0.11859 0.06655 0.07701 47 2S (I) 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-0.07266 59 9 H 1S (I) -0.00580 60 1S (O) -0.62258 61 10 H 1S (I) -0.00580 62 1S (O) -0.62258 63 11 H 1S (I) -0.00580 64 1S (O) -0.62258 65 12 H 1S (I) -0.00580 66 1S (O) -0.62258 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.04818 2 2S (I) 0.13619 0.09181 3 2PX (I) 0.00000 0.00000 0.26873 4 2PY (I) 0.00234 -0.01020 0.00000 0.26433 5 2PZ (I) -0.00677 0.01181 0.00000 -0.01706 0.27364 6 2S (O) -0.54129 0.23362 0.00000 0.03878 -0.00710 7 2PX (O) 0.00000 0.00000 0.18550 0.00000 0.00000 8 2PY (O) -0.09382 0.01390 0.00000 0.24890 -0.04025 9 2PZ (O) 0.07821 -0.01200 0.00000 -0.04230 0.26422 10 2 C 1S 0.00148 -0.01538 0.00000 -0.04486 -0.01886 11 2S (I) -0.01538 0.00654 0.00000 0.03192 0.01047 12 2PX (I) 0.00000 0.00000 -0.03114 0.00000 0.00000 13 2PY (I) 0.04486 -0.03192 0.00000 -0.21915 -0.04851 14 2PZ (I) -0.01886 0.01047 0.00000 0.04851 -0.00021 15 2S (O) 0.11527 -0.00592 0.00000 0.20277 0.11989 16 2PX (O) 0.00000 0.00000 -0.04008 0.00000 0.00000 17 2PY (O) -0.02435 -0.00916 0.00000 -0.23168 -0.08221 18 2PZ (O) -0.02247 0.00260 0.00000 0.01302 -0.03403 19 3 C 1S 0.00988 -0.01058 0.04733 0.01384 0.03215 20 2S (I) -0.01902 0.01060 -0.04046 -0.00907 -0.03291 21 2PX (I) -0.04476 0.03740 -0.13849 -0.01577 -0.10707 22 2PY (I) 0.02035 -0.01383 0.05590 -0.00468 0.03412 23 2PZ (I) -0.02459 0.02275 -0.10840 -0.01847 -0.05005 24 2S (O) 0.08182 -0.00252 -0.19382 -0.08809 -0.09310 25 2PX (O) 0.03142 0.01035 -0.15684 -0.04062 -0.07164 26 2PY (O) 0.02194 -0.00224 -0.01036 -0.01614 0.01616 27 2PZ (O) 0.01272 0.00809 -0.10273 -0.03131 -0.06176 28 4 C 1S -0.00752 0.00187 -0.01141 0.01242 -0.00516 29 2S (I) 0.00524 -0.00119 0.01247 -0.00669 0.00653 30 2PX (I) 0.00706 -0.00306 0.00045 -0.01672 0.00603 31 2PY (I) -0.01171 0.01045 -0.02562 0.00675 -0.01778 32 2PZ (I) 0.00625 -0.00308 0.01262 -0.01075 -0.01348 33 2S (O) 0.00513 -0.02344 0.12122 -0.10244 0.02572 34 2PX (O) 0.00103 -0.01153 0.03016 -0.05264 0.01321 35 2PY (O) -0.00625 0.01575 -0.06121 0.01466 -0.02935 36 2PZ (O) 0.00686 -0.00986 0.03805 -0.03282 -0.01856 37 5 C 1S 0.00988 -0.01058 -0.04733 0.01384 0.03215 38 2S (I) -0.01902 0.01060 0.04046 -0.00907 -0.03291 39 2PX (I) 0.04476 -0.03740 -0.13849 0.01577 0.10707 40 2PY (I) 0.02035 -0.01383 -0.05590 -0.00468 0.03412 41 2PZ (I) -0.02459 0.02275 0.10840 -0.01847 -0.05005 42 2S (O) 0.08182 -0.00252 0.19382 -0.08809 -0.09310 43 2PX (O) -0.03142 -0.01035 -0.15684 0.04062 0.07164 44 2PY (O) 0.02194 -0.00224 0.01036 -0.01614 0.01616 45 2PZ (O) 0.01272 0.00809 0.10273 -0.03131 -0.06176 46 6 C 1S -0.00752 0.00187 0.01141 0.01242 -0.00516 47 2S (I) 0.00524 -0.00119 -0.01247 -0.00669 0.00653 48 2PX (I) -0.00706 0.00306 0.00045 0.01672 -0.00603 49 2PY (I) -0.01171 0.01045 0.02562 0.00675 -0.01778 50 2PZ (I) 0.00625 -0.00308 -0.01262 -0.01075 -0.01348 51 2S (O) 0.00513 -0.02344 -0.12122 -0.10244 0.02572 52 2PX (O) -0.00103 0.01153 0.03016 0.05264 -0.01321 53 2PY (O) -0.00625 0.01575 0.06121 0.01466 -0.02935 54 2PZ (O) 0.00686 -0.00986 -0.03805 -0.03282 -0.01856 55 7 H 1S (I) -0.06270 0.06148 0.00000 -0.11003 0.16883 56 1S (O) -0.01673 0.03204 0.00000 -0.08101 0.11960 57 8 H 1S (I) 0.00092 -0.00146 0.00000 -0.02274 -0.01492 58 1S (O) 0.00640 -0.00111 0.00000 -0.02581 -0.01746 59 9 H 1S (I) 0.00831 -0.00857 0.02632 0.01879 0.01939 60 1S (O) 0.01920 -0.00889 0.01360 0.02868 0.02560 61 10 H 1S (I) -0.01136 0.00902 -0.02076 0.01854 -0.00971 62 1S (O) -0.01403 0.00714 -0.02687 0.02870 -0.01367 63 11 H 1S (I) 0.00831 -0.00857 -0.02632 0.01879 0.01939 64 1S (O) 0.01920 -0.00889 -0.01360 0.02868 0.02560 65 12 H 1S (I) -0.01136 0.00902 0.02076 0.01854 -0.00971 66 1S (O) -0.01403 0.00714 0.02687 0.02870 -0.01367 6 7 8 9 10 6 2S (O) 1.15630 7 2PX (O) 0.00000 0.14508 8 2PY (O) 0.21190 0.00000 0.27758 9 2PZ (O) -0.14847 0.00000 -0.08373 0.27669 10 2 C 1S 0.11527 0.00000 0.02435 -0.02247 2.04818 11 2S (I) -0.00592 0.00000 0.00916 0.00260 0.13619 12 2PX (I) 0.00000 -0.04008 0.00000 0.00000 0.00000 13 2PY (I) -0.20277 0.00000 -0.23168 -0.01302 -0.00234 14 2PZ (I) 0.11989 0.00000 0.08221 -0.03403 -0.00677 15 2S (O) -0.23934 0.00000 0.06179 0.10612 -0.54129 16 2PX (O) 0.00000 -0.03029 0.00000 0.00000 0.00000 17 2PY (O) -0.06179 0.00000 -0.21098 -0.05895 0.09382 18 2PZ (O) 0.10612 0.00000 0.05895 -0.05881 0.07821 19 3 C 1S 0.00969 -0.01541 0.00606 0.02093 -0.00752 20 2S (I) 0.03299 -0.01100 0.00475 -0.02994 0.00524 21 2PX (I) 0.16301 -0.09130 0.01009 -0.12287 0.00706 22 2PY (I) -0.11294 0.06139 -0.03552 0.05012 0.01171 23 2PZ (I) 0.07454 -0.09148 -0.01953 -0.05435 0.00625 24 2S (O) -0.08005 -0.08894 -0.06437 -0.06308 0.00513 25 2PX (O) 0.02222 -0.09729 -0.03136 -0.07011 0.00103 26 2PY (O) -0.04413 0.00465 -0.02852 0.02286 0.00625 27 2PZ (O) 0.00189 -0.08700 -0.03990 -0.05485 0.00686 28 4 C 1S 0.05253 -0.01392 0.02553 -0.01790 0.00988 29 2S (I) -0.06139 0.02243 -0.02661 0.01963 -0.01902 30 2PX (I) -0.06792 0.02284 -0.04355 0.01521 -0.04476 31 2PY (I) 0.07373 -0.05173 0.01624 -0.02989 -0.02035 32 2PZ (I) -0.05510 0.00658 -0.03759 -0.00511 -0.02459 33 2S (O) -0.19197 0.10976 -0.13690 0.06854 0.08182 34 2PX (O) -0.07048 0.05028 -0.06114 0.02596 0.03142 35 2PY (O) 0.08132 -0.06289 0.02721 -0.03935 -0.02194 36 2PZ (O) -0.07647 0.02458 -0.05613 -0.00333 0.01272 37 5 C 1S 0.00969 0.01541 0.00606 0.02093 -0.00752 38 2S (I) 0.03299 0.01100 0.00475 -0.02994 0.00524 39 2PX (I) -0.16301 -0.09130 -0.01009 0.12287 -0.00706 40 2PY (I) -0.11294 -0.06139 -0.03552 0.05012 0.01171 41 2PZ (I) 0.07454 0.09148 -0.01953 -0.05435 0.00625 42 2S (O) -0.08005 0.08894 -0.06437 -0.06308 0.00513 43 2PX (O) -0.02222 -0.09729 0.03136 0.07011 -0.00103 44 2PY (O) -0.04413 -0.00465 -0.02852 0.02286 0.00625 45 2PZ (O) 0.00189 0.08700 -0.03990 -0.05485 0.00686 46 6 C 1S 0.05253 0.01392 0.02553 -0.01790 0.00988 47 2S (I) -0.06139 -0.02243 -0.02661 0.01963 -0.01902 48 2PX (I) 0.06792 0.02284 0.04355 -0.01521 0.04476 49 2PY (I) 0.07373 0.05173 0.01624 -0.02989 -0.02035 50 2PZ (I) -0.05510 -0.00658 -0.03759 -0.00511 -0.02459 51 2S (O) -0.19197 -0.10976 -0.13690 0.06854 0.08182 52 2PX (O) 0.07048 0.05028 0.06114 -0.02596 -0.03142 53 2PY (O) 0.08132 0.06289 0.02721 -0.03935 -0.02194 54 2PZ (O) -0.07647 -0.02458 -0.05613 -0.00333 0.01272 55 7 H 1S (I) 0.17724 0.00000 -0.09368 0.15081 0.00092 56 1S (O) 0.07197 0.00000 -0.07476 0.11329 0.00640 57 8 H 1S (I) -0.02320 0.00000 -0.02838 -0.02570 -0.06270 58 1S (O) -0.01033 0.00000 -0.02272 -0.02406 -0.01673 59 9 H 1S (I) -0.02147 0.02754 0.02845 0.02252 -0.01136 60 1S (O) -0.02527 0.01391 0.03024 0.02670 -0.01403 61 10 H 1S (I) 0.05209 -0.02805 0.02979 -0.01446 0.00831 62 1S (O) 0.06368 -0.02967 0.04382 -0.02229 0.01920 63 11 H 1S (I) -0.02147 -0.02754 0.02845 0.02252 -0.01136 64 1S (O) -0.02527 -0.01391 0.03024 0.02670 -0.01403 65 12 H 1S (I) 0.05209 0.02805 0.02979 -0.01446 0.00831 66 1S (O) 0.06368 0.02967 0.04382 -0.02229 0.01920 11 12 13 14 15 11 2S (I) 0.09181 12 2PX (I) 0.00000 0.26873 13 2PY (I) 0.01020 0.00000 0.26433 14 2PZ (I) 0.01181 0.00000 0.01706 0.27364 15 2S (O) 0.23362 0.00000 -0.03878 -0.00710 1.15630 16 2PX (O) 0.00000 0.18550 0.00000 0.00000 0.00000 17 2PY (O) -0.01390 0.00000 0.24890 0.04025 -0.21190 18 2PZ (O) -0.01200 0.00000 0.04230 0.26422 -0.14847 19 3 C 1S 0.00187 -0.01141 -0.01242 -0.00516 0.05253 20 2S (I) -0.00119 0.01247 0.00669 0.00653 -0.06139 21 2PX (I) -0.00306 0.00045 0.01672 0.00603 -0.06792 22 2PY (I) -0.01045 0.02562 0.00675 0.01778 -0.07373 23 2PZ (I) -0.00308 0.01262 0.01075 -0.01348 -0.05510 24 2S (O) -0.02344 0.12122 0.10244 0.02572 -0.19197 25 2PX (O) -0.01153 0.03016 0.05264 0.01321 -0.07048 26 2PY (O) -0.01575 0.06121 0.01466 0.02935 -0.08132 27 2PZ (O) -0.00986 0.03805 0.03282 -0.01856 -0.07647 28 4 C 1S -0.01058 0.04733 -0.01384 0.03215 0.00969 29 2S (I) 0.01060 -0.04046 0.00907 -0.03291 0.03299 30 2PX (I) 0.03740 -0.13849 0.01577 -0.10707 0.16301 31 2PY (I) 0.01383 -0.05590 -0.00468 -0.03412 0.11294 32 2PZ (I) 0.02275 -0.10840 0.01847 -0.05005 0.07454 33 2S (O) -0.00252 -0.19382 0.08809 -0.09310 -0.08005 34 2PX (O) 0.01035 -0.15684 0.04062 -0.07164 0.02222 35 2PY (O) 0.00224 0.01036 -0.01614 -0.01616 0.04413 36 2PZ (O) 0.00809 -0.10273 0.03131 -0.06176 0.00189 37 5 C 1S 0.00187 0.01141 -0.01242 -0.00516 0.05253 38 2S (I) -0.00119 -0.01247 0.00669 0.00653 -0.06139 39 2PX (I) 0.00306 0.00045 -0.01672 -0.00603 0.06792 40 2PY (I) -0.01045 -0.02562 0.00675 0.01778 -0.07373 41 2PZ (I) -0.00308 -0.01262 0.01075 -0.01348 -0.05510 42 2S (O) -0.02344 -0.12122 0.10244 0.02572 -0.19197 43 2PX (O) 0.01153 0.03016 -0.05264 -0.01321 0.07048 44 2PY (O) -0.01575 -0.06121 0.01466 0.02935 -0.08132 45 2PZ (O) -0.00986 -0.03805 0.03282 -0.01856 -0.07647 46 6 C 1S -0.01058 -0.04733 -0.01384 0.03215 0.00969 47 2S (I) 0.01060 0.04046 0.00907 -0.03291 0.03299 48 2PX (I) -0.03740 -0.13849 -0.01577 0.10707 -0.16301 49 2PY (I) 0.01383 0.05590 -0.00468 -0.03412 0.11294 50 2PZ (I) 0.02275 0.10840 0.01847 -0.05005 0.07454 51 2S (O) -0.00252 0.19382 0.08809 -0.09310 -0.08005 52 2PX (O) -0.01035 -0.15684 -0.04062 0.07164 -0.02222 53 2PY (O) 0.00224 -0.01036 -0.01614 -0.01616 0.04413 54 2PZ (O) 0.00809 0.10273 0.03131 -0.06176 0.00189 55 7 H 1S (I) -0.00146 0.00000 0.02274 -0.01492 -0.02320 56 1S (O) -0.00111 0.00000 0.02581 -0.01746 -0.01033 57 8 H 1S (I) 0.06148 0.00000 0.11003 0.16883 0.17724 58 1S (O) 0.03204 0.00000 0.08101 0.11960 0.07197 59 9 H 1S (I) 0.00902 -0.02076 -0.01854 -0.00971 0.05209 60 1S (O) 0.00714 -0.02687 -0.02870 -0.01367 0.06368 61 10 H 1S (I) -0.00857 0.02632 -0.01879 0.01939 -0.02147 62 1S (O) -0.00889 0.01360 -0.02868 0.02560 -0.02527 63 11 H 1S (I) 0.00902 0.02076 -0.01854 -0.00971 0.05209 64 1S (O) 0.00714 0.02687 -0.02870 -0.01367 0.06368 65 12 H 1S (I) -0.00857 -0.02632 -0.01879 0.01939 -0.02147 66 1S (O) -0.00889 -0.01360 -0.02868 0.02560 -0.02527 16 17 18 19 20 16 2PX (O) 0.14508 17 2PY (O) 0.00000 0.27758 18 2PZ (O) 0.00000 0.08373 0.27669 19 3 C 1S -0.01392 -0.02553 -0.01790 2.03989 20 2S (I) 0.02243 0.02661 0.01963 0.10324 0.11818 21 2PX (I) 0.02284 0.04355 0.01521 0.00431 -0.00587 22 2PY (I) 0.05173 0.01624 0.02989 -0.00551 0.01525 23 2PZ (I) 0.00658 0.03759 -0.00511 0.00318 -0.00575 24 2S (O) 0.10976 0.13690 0.06854 -0.41310 0.22350 25 2PX (O) 0.05028 0.06114 0.02596 -0.04187 0.00099 26 2PY (O) 0.06289 0.02721 0.03935 -0.05197 0.00337 27 2PZ (O) 0.02458 0.05613 -0.00333 -0.02942 0.00180 28 4 C 1S -0.01541 -0.00606 0.02093 0.02112 -0.03531 29 2S (I) -0.01100 -0.00475 -0.02994 -0.03531 0.02733 30 2PX (I) -0.09130 -0.01009 -0.12287 0.00875 -0.01022 31 2PY (I) -0.06139 -0.03552 -0.05012 0.08138 -0.08608 32 2PZ (I) -0.09148 0.01953 -0.05435 0.00508 -0.00629 33 2S (O) -0.08894 0.06437 -0.06308 0.06538 0.03387 34 2PX (O) -0.09729 0.03136 -0.07011 0.00994 0.00636 35 2PY (O) -0.00465 -0.02852 -0.02286 -0.02088 -0.03668 36 2PZ (O) -0.08700 0.03990 -0.05485 0.00785 0.00379 37 5 C 1S 0.01392 -0.02553 -0.01790 -0.00536 -0.00796 38 2S (I) -0.02243 0.02661 0.01963 -0.00796 0.00241 39 2PX (I) 0.02284 -0.04355 -0.01521 -0.00570 0.00380 40 2PY (I) -0.05173 0.01624 0.02989 -0.00449 0.00334 41 2PZ (I) -0.00658 0.03759 -0.00511 0.00002 0.00205 42 2S (O) -0.10976 0.13690 0.06854 0.05943 -0.01910 43 2PX (O) 0.05028 -0.06114 -0.02596 -0.04522 0.02151 44 2PY (O) -0.06289 0.02721 0.03935 0.02179 -0.00778 45 2PZ (O) -0.02458 0.05613 -0.00333 0.01096 -0.00016 46 6 C 1S 0.01541 -0.00606 0.02093 0.00206 -0.00059 47 2S (I) 0.01100 -0.00475 -0.02994 -0.00059 0.00199 48 2PX (I) -0.09130 0.01009 0.12287 -0.00503 0.00316 49 2PY (I) 0.06139 -0.03552 -0.05012 0.00226 -0.00314 50 2PZ (I) 0.09148 0.01953 -0.05435 -0.01183 0.01155 51 2S (O) 0.08894 0.06437 -0.06308 -0.04760 0.02156 52 2PX (O) -0.09729 -0.03136 0.07011 0.01159 -0.00323 53 2PY (O) 0.00465 -0.02852 -0.02286 0.01825 -0.00779 54 2PZ (O) 0.08700 0.03990 -0.05485 -0.02329 0.01584 55 7 H 1S (I) 0.00000 0.02838 -0.02570 0.00483 -0.00681 56 1S (O) 0.00000 0.02272 -0.02406 0.00844 -0.00553 57 8 H 1S (I) 0.00000 0.09368 0.15081 -0.00489 0.00508 58 1S (O) 0.00000 0.07476 0.11329 -0.00366 0.00352 59 9 H 1S (I) -0.02805 -0.02979 -0.01446 -0.07071 0.06698 60 1S (O) -0.02967 -0.04382 -0.02229 -0.01969 0.02870 61 10 H 1S (I) 0.02754 -0.02845 0.02252 0.00999 -0.01192 62 1S (O) 0.01391 -0.03024 0.02670 0.02145 -0.01206 63 11 H 1S (I) 0.02805 -0.02979 -0.01446 0.00195 -0.00067 64 1S (O) 0.02967 -0.04382 -0.02229 0.01427 -0.00691 65 12 H 1S (I) -0.02754 -0.02845 0.02252 0.00158 -0.00288 66 1S (O) -0.01391 -0.03024 0.02670 -0.00066 -0.00267 21 22 23 24 25 21 2PX (I) 0.25986 22 2PY (I) 0.00630 0.32699 23 2PZ (I) 0.02765 0.00480 0.23411 24 2S (O) 0.01016 -0.03234 0.01191 0.74651 25 2PX (O) 0.24027 0.03079 -0.00494 0.08129 0.26101 26 2PY (O) 0.03933 0.20333 0.02908 0.01870 0.06009 27 2PZ (O) -0.00047 0.01685 0.24488 0.05826 -0.01945 28 4 C 1S 0.00875 -0.08138 0.00508 0.06538 0.00994 29 2S (I) -0.01022 0.08608 -0.00629 0.03387 0.00636 30 2PX (I) 0.08047 -0.02632 -0.08947 -0.06439 0.06449 31 2PY (I) 0.02632 -0.24524 0.01831 -0.18391 0.00392 32 2PZ (I) -0.08947 -0.01831 0.14936 -0.04601 -0.12860 33 2S (O) -0.06439 0.18391 -0.04601 -0.08287 -0.03115 34 2PX (O) 0.06449 -0.00392 -0.12860 -0.03115 0.06321 35 2PY (O) 0.04146 -0.16332 0.03038 -0.03036 0.03390 36 2PZ (O) -0.12296 -0.00559 0.15543 -0.02585 -0.15767 37 5 C 1S 0.00570 -0.00449 0.00002 0.05943 0.04522 38 2S (I) -0.00380 0.00334 0.00205 -0.01910 -0.02151 39 2PX (I) 0.03301 -0.01306 0.00278 0.07324 0.08053 40 2PY (I) 0.01306 -0.00440 0.00389 0.03575 0.02961 41 2PZ (I) -0.00278 0.00389 -0.01119 -0.00960 -0.01178 42 2S (O) -0.07324 0.03575 -0.00960 -0.15417 -0.11544 43 2PX (O) 0.08053 -0.02961 0.01178 0.11544 0.11108 44 2PY (O) 0.00117 0.00427 -0.01623 -0.03178 0.00413 45 2PZ (O) -0.00148 0.00143 -0.00357 -0.00685 -0.00416 46 6 C 1S 0.00503 -0.00226 -0.01183 -0.04760 -0.01159 47 2S (I) -0.00316 0.00314 0.01155 0.02156 0.00323 48 2PX (I) 0.04233 -0.00883 -0.02262 -0.00167 0.04751 49 2PY (I) -0.00883 0.00291 0.00216 0.00610 -0.00571 50 2PZ (I) 0.02262 -0.00216 0.02408 0.08241 0.04171 51 2S (O) 0.00167 -0.00610 0.08241 0.21359 0.05422 52 2PX (O) 0.04751 -0.00571 -0.04171 -0.05422 0.04201 53 2PY (O) -0.01452 0.01209 -0.00269 -0.05199 -0.02805 54 2PZ (O) 0.03465 -0.01094 0.04138 0.11523 0.05941 55 7 H 1S (I) -0.01878 0.01650 -0.01723 -0.03271 -0.01383 56 1S (O) -0.00972 0.02162 -0.03740 -0.02316 0.00042 57 8 H 1S (I) 0.01625 0.01125 -0.01852 0.03221 0.02790 58 1S (O) 0.02850 0.01977 -0.03065 0.02179 0.03811 59 9 H 1S (I) -0.11623 -0.14370 -0.08328 0.17559 -0.10470 60 1S (O) -0.07666 -0.11001 -0.05643 0.07418 -0.07042 61 10 H 1S (I) 0.01467 -0.03354 0.00674 -0.02782 0.02895 62 1S (O) 0.02162 -0.04652 0.00877 -0.02709 0.02521 63 11 H 1S (I) -0.00299 -0.00124 0.00484 -0.00868 -0.00384 64 1S (O) -0.01351 -0.00026 -0.00212 -0.02187 -0.01052 65 12 H 1S (I) -0.00271 -0.00043 -0.00711 -0.01163 -0.00389 66 1S (O) -0.00883 -0.00523 -0.01081 -0.01397 -0.01337 26 27 28 29 30 26 2PY (O) 0.15002 27 2PZ (O) 0.03820 0.26984 28 4 C 1S 0.02088 0.00785 2.03989 29 2S (I) 0.03668 0.00379 0.10324 0.11818 30 2PX (I) -0.04146 -0.12296 0.00431 -0.00587 0.25986 31 2PY (I) -0.16332 0.00559 0.00551 -0.01525 -0.00630 32 2PZ (I) -0.03038 0.15543 0.00318 -0.00575 0.02765 33 2S (O) 0.03036 -0.02585 -0.41310 0.22350 0.01016 34 2PX (O) -0.03390 -0.15767 -0.04187 0.00099 0.24027 35 2PY (O) -0.09314 0.02780 0.05197 -0.00337 -0.03933 36 2PZ (O) -0.02780 0.17113 -0.02942 0.00180 -0.00047 37 5 C 1S 0.02179 0.01096 0.00206 -0.00059 0.00503 38 2S (I) -0.00778 -0.00016 -0.00059 0.00199 -0.00316 39 2PX (I) -0.00117 0.00148 -0.00503 0.00316 0.04233 40 2PY (I) 0.00427 0.00143 -0.00226 0.00314 0.00883 41 2PZ (I) -0.01623 -0.00357 -0.01183 0.01155 0.02262 42 2S (O) -0.03178 -0.00685 -0.04760 0.02156 0.00167 43 2PX (O) -0.00413 0.00416 0.01159 -0.00323 0.04751 44 2PY (O) -0.00370 -0.02177 -0.01825 0.00779 0.01452 45 2PZ (O) -0.02177 0.00771 -0.02329 0.01584 0.03465 46 6 C 1S -0.01825 -0.02329 -0.00536 -0.00796 0.00570 47 2S (I) 0.00779 0.01584 -0.00796 0.00241 -0.00380 48 2PX (I) -0.01452 -0.03465 -0.00570 0.00380 0.03301 49 2PY (I) 0.01209 0.01094 0.00449 -0.00334 -0.01306 50 2PZ (I) 0.00269 0.04138 0.00002 0.00205 -0.00278 51 2S (O) 0.05199 0.11523 0.05943 -0.01910 -0.07324 52 2PX (O) -0.02805 -0.05941 -0.04522 0.02151 0.08053 53 2PY (O) 0.00050 -0.00144 -0.02179 0.00778 -0.00117 54 2PZ (O) 0.00144 0.06167 0.01096 -0.00016 -0.00148 55 7 H 1S (I) 0.01610 -0.03415 -0.00489 0.00508 0.01625 56 1S (O) 0.01729 -0.04984 -0.00366 0.00352 0.02850 57 8 H 1S (I) 0.01558 -0.01995 0.00483 -0.00681 -0.01878 58 1S (O) 0.02178 -0.03397 0.00844 -0.00553 -0.00972 59 9 H 1S (I) -0.11407 -0.07570 0.00999 -0.01192 0.01467 60 1S (O) -0.08619 -0.05505 0.02145 -0.01206 0.02162 61 10 H 1S (I) -0.02446 0.01655 -0.07071 0.06698 -0.11623 62 1S (O) -0.02791 0.01114 -0.01969 0.02870 -0.07666 63 11 H 1S (I) -0.00463 0.00251 0.00158 -0.00288 -0.00271 64 1S (O) -0.00264 -0.00220 -0.00066 -0.00267 -0.00883 65 12 H 1S (I) 0.00363 -0.00886 0.00195 -0.00067 -0.00299 66 1S (O) -0.00115 -0.01211 0.01427 -0.00691 -0.01351 31 32 33 34 35 31 2PY (I) 0.32699 32 2PZ (I) -0.00480 0.23411 33 2S (O) 0.03234 0.01191 0.74651 34 2PX (O) -0.03079 -0.00494 0.08129 0.26101 35 2PY (O) 0.20333 -0.02908 -0.01870 -0.06009 0.15002 36 2PZ (O) -0.01685 0.24488 0.05826 -0.01945 -0.03820 37 5 C 1S 0.00226 -0.01183 -0.04760 -0.01159 0.01825 38 2S (I) -0.00314 0.01155 0.02156 0.00323 -0.00779 39 2PX (I) 0.00883 -0.02262 -0.00167 0.04751 0.01452 40 2PY (I) 0.00291 -0.00216 -0.00610 0.00571 0.01209 41 2PZ (I) 0.00216 0.02408 0.08241 0.04171 -0.00269 42 2S (O) 0.00610 0.08241 0.21359 0.05422 -0.05199 43 2PX (O) 0.00571 -0.04171 -0.05422 0.04201 0.02805 44 2PY (O) 0.01209 0.00269 0.05199 0.02805 0.00050 45 2PZ (O) 0.01094 0.04138 0.11523 0.05941 -0.00144 46 6 C 1S 0.00449 0.00002 0.05943 0.04522 -0.02179 47 2S (I) -0.00334 0.00205 -0.01910 -0.02151 0.00778 48 2PX (I) 0.01306 0.00278 0.07324 0.08053 0.00117 49 2PY (I) -0.00440 -0.00389 -0.03575 -0.02961 0.00427 50 2PZ (I) -0.00389 -0.01119 -0.00960 -0.01178 0.01623 51 2S (O) -0.03575 -0.00960 -0.15417 -0.11544 0.03178 52 2PX (O) 0.02961 0.01178 0.11544 0.11108 0.00413 53 2PY (O) 0.00427 0.01623 0.03178 -0.00413 -0.00370 54 2PZ (O) -0.00143 -0.00357 -0.00685 -0.00416 0.02177 55 7 H 1S (I) -0.01125 -0.01852 0.03221 0.02790 -0.01558 56 1S (O) -0.01977 -0.03065 0.02179 0.03811 -0.02178 57 8 H 1S (I) -0.01650 -0.01723 -0.03271 -0.01383 -0.01610 58 1S (O) -0.02162 -0.03740 -0.02316 0.00042 -0.01729 59 9 H 1S (I) 0.03354 0.00674 -0.02782 0.02895 0.02446 60 1S (O) 0.04652 0.00877 -0.02709 0.02521 0.02791 61 10 H 1S (I) 0.14370 -0.08328 0.17559 -0.10470 0.11407 62 1S (O) 0.11001 -0.05643 0.07418 -0.07042 0.08619 63 11 H 1S (I) 0.00043 -0.00711 -0.01163 -0.00389 -0.00363 64 1S (O) 0.00523 -0.01081 -0.01397 -0.01337 0.00115 65 12 H 1S (I) 0.00124 0.00484 -0.00868 -0.00384 0.00463 66 1S (O) 0.00026 -0.00212 -0.02187 -0.01052 0.00264 36 37 38 39 40 36 2PZ (O) 0.26984 37 5 C 1S -0.02329 2.03989 38 2S (I) 0.01584 0.10324 0.11818 39 2PX (I) -0.03465 -0.00431 0.00587 0.25986 40 2PY (I) -0.01094 -0.00551 0.01525 -0.00630 0.32699 41 2PZ (I) 0.04138 0.00318 -0.00575 -0.02765 0.00480 42 2S (O) 0.11523 -0.41310 0.22350 -0.01016 -0.03234 43 2PX (O) -0.05941 0.04187 -0.00099 0.24027 -0.03079 44 2PY (O) 0.00144 -0.05197 0.00337 -0.03933 0.20333 45 2PZ (O) 0.06167 -0.02942 0.00180 0.00047 0.01685 46 6 C 1S 0.01096 0.02112 -0.03531 -0.00875 -0.08138 47 2S (I) -0.00016 -0.03531 0.02733 0.01022 0.08608 48 2PX (I) 0.00148 -0.00875 0.01022 0.08047 0.02632 49 2PY (I) -0.00143 0.08138 -0.08608 -0.02632 -0.24524 50 2PZ (I) -0.00357 0.00508 -0.00629 0.08947 -0.01831 51 2S (O) -0.00685 0.06538 0.03387 0.06439 0.18391 52 2PX (O) 0.00416 -0.00994 -0.00636 0.06449 0.00392 53 2PY (O) 0.02177 -0.02088 -0.03668 -0.04146 -0.16332 54 2PZ (O) 0.00771 0.00785 0.00379 0.12296 -0.00559 55 7 H 1S (I) -0.01995 0.00483 -0.00681 0.01878 0.01650 56 1S (O) -0.03397 0.00844 -0.00553 0.00972 0.02162 57 8 H 1S (I) -0.03415 -0.00489 0.00508 -0.01625 0.01125 58 1S (O) -0.04984 -0.00366 0.00352 -0.02850 0.01977 59 9 H 1S (I) 0.01655 0.00195 -0.00067 0.00299 -0.00124 60 1S (O) 0.01114 0.01427 -0.00691 0.01351 -0.00026 61 10 H 1S (I) -0.07570 0.00158 -0.00288 0.00271 -0.00043 62 1S (O) -0.05505 -0.00066 -0.00267 0.00883 -0.00523 63 11 H 1S (I) -0.00886 -0.07071 0.06698 0.11623 -0.14370 64 1S (O) -0.01211 -0.01969 0.02870 0.07666 -0.11001 65 12 H 1S (I) 0.00251 0.00999 -0.01192 -0.01467 -0.03354 66 1S (O) -0.00220 0.02145 -0.01206 -0.02162 -0.04652 41 42 43 44 45 41 2PZ (I) 0.23411 42 2S (O) 0.01191 0.74651 43 2PX (O) 0.00494 -0.08129 0.26101 44 2PY (O) 0.02908 0.01870 -0.06009 0.15002 45 2PZ (O) 0.24488 0.05826 0.01945 0.03820 0.26984 46 6 C 1S 0.00508 0.06538 -0.00994 0.02088 0.00785 47 2S (I) -0.00629 0.03387 -0.00636 0.03668 0.00379 48 2PX (I) 0.08947 0.06439 0.06449 0.04146 0.12296 49 2PY (I) 0.01831 -0.18391 -0.00392 -0.16332 0.00559 50 2PZ (I) 0.14936 -0.04601 0.12860 -0.03038 0.15543 51 2S (O) -0.04601 -0.08287 0.03115 0.03036 -0.02585 52 2PX (O) 0.12860 0.03115 0.06321 0.03390 0.15767 53 2PY (O) 0.03038 -0.03036 -0.03390 -0.09314 0.02780 54 2PZ (O) 0.15543 -0.02585 0.15767 -0.02780 0.17113 55 7 H 1S (I) -0.01723 -0.03271 0.01383 0.01610 -0.03415 56 1S (O) -0.03740 -0.02316 -0.00042 0.01729 -0.04984 57 8 H 1S (I) -0.01852 0.03221 -0.02790 0.01558 -0.01995 58 1S (O) -0.03065 0.02179 -0.03811 0.02178 -0.03397 59 9 H 1S (I) 0.00484 -0.00868 0.00384 -0.00463 0.00251 60 1S (O) -0.00212 -0.02187 0.01052 -0.00264 -0.00220 61 10 H 1S (I) -0.00711 -0.01163 0.00389 0.00363 -0.00886 62 1S (O) -0.01081 -0.01397 0.01337 -0.00115 -0.01211 63 11 H 1S (I) -0.08328 0.17559 0.10470 -0.11407 -0.07570 64 1S (O) -0.05643 0.07418 0.07042 -0.08619 -0.05505 65 12 H 1S (I) 0.00674 -0.02782 -0.02895 -0.02446 0.01655 66 1S (O) 0.00877 -0.02709 -0.02521 -0.02791 0.01114 46 47 48 49 50 46 6 C 1S 2.03989 47 2S (I) 0.10324 0.11818 48 2PX (I) -0.00431 0.00587 0.25986 49 2PY (I) 0.00551 -0.01525 0.00630 0.32699 50 2PZ (I) 0.00318 -0.00575 -0.02765 -0.00480 0.23411 51 2S (O) -0.41310 0.22350 -0.01016 0.03234 0.01191 52 2PX (O) 0.04187 -0.00099 0.24027 0.03079 0.00494 53 2PY (O) 0.05197 -0.00337 0.03933 0.20333 -0.02908 54 2PZ (O) -0.02942 0.00180 0.00047 -0.01685 0.24488 55 7 H 1S (I) -0.00489 0.00508 -0.01625 -0.01125 -0.01852 56 1S (O) -0.00366 0.00352 -0.02850 -0.01977 -0.03065 57 8 H 1S (I) 0.00483 -0.00681 0.01878 -0.01650 -0.01723 58 1S (O) 0.00844 -0.00553 0.00972 -0.02162 -0.03740 59 9 H 1S (I) 0.00158 -0.00288 0.00271 0.00043 -0.00711 60 1S (O) -0.00066 -0.00267 0.00883 0.00523 -0.01081 61 10 H 1S (I) 0.00195 -0.00067 0.00299 0.00124 0.00484 62 1S (O) 0.01427 -0.00691 0.01351 0.00026 -0.00212 63 11 H 1S (I) 0.00999 -0.01192 -0.01467 0.03354 0.00674 64 1S (O) 0.02145 -0.01206 -0.02162 0.04652 0.00877 65 12 H 1S (I) -0.07071 0.06698 0.11623 0.14370 -0.08328 66 1S (O) -0.01969 0.02870 0.07666 0.11001 -0.05643 51 52 53 54 55 51 2S (O) 0.74651 52 2PX (O) -0.08129 0.26101 53 2PY (O) -0.01870 0.06009 0.15002 54 2PZ (O) 0.05826 0.01945 -0.03820 0.26984 55 7 H 1S (I) 0.03221 -0.02790 -0.01558 -0.01995 0.18248 56 1S (O) 0.02179 -0.03811 -0.02178 -0.03397 0.12481 57 8 H 1S (I) -0.03271 0.01383 -0.01610 -0.03415 -0.00467 58 1S (O) -0.02316 -0.00042 -0.01729 -0.04984 0.00012 59 9 H 1S (I) -0.01163 0.00389 -0.00363 -0.00886 -0.00439 60 1S (O) -0.01397 0.01337 0.00115 -0.01211 -0.00472 61 10 H 1S (I) -0.00868 0.00384 0.00463 0.00251 -0.00853 62 1S (O) -0.02187 0.01052 0.00264 -0.00220 -0.01455 63 11 H 1S (I) -0.02782 -0.02895 0.02446 0.01655 -0.00439 64 1S (O) -0.02709 -0.02521 0.02791 0.01114 -0.00472 65 12 H 1S (I) 0.17559 0.10470 0.11407 -0.07570 -0.00853 66 1S (O) 0.07418 0.07042 0.08619 -0.05505 -0.01455 56 57 58 59 60 56 1S (O) 0.09440 57 8 H 1S (I) 0.00012 0.18248 58 1S (O) 0.00867 0.12481 0.09440 59 9 H 1S (I) -0.00267 -0.00853 -0.01454 0.18570 60 1S (O) -0.00283 -0.01455 -0.01702 0.12003 0.08355 61 10 H 1S (I) -0.01454 -0.00439 -0.00267 -0.00897 -0.00373 62 1S (O) -0.01702 -0.00472 -0.00283 -0.00373 0.00166 63 11 H 1S (I) -0.00267 -0.00853 -0.01454 0.00052 0.00155 64 1S (O) -0.00283 -0.01455 -0.01702 0.00155 0.00464 65 12 H 1S (I) -0.01454 -0.00439 -0.00267 0.00385 0.00861 66 1S (O) -0.01702 -0.00472 -0.00283 0.00861 0.00984 61 62 63 64 65 61 10 H 1S (I) 0.18570 62 1S (O) 0.12003 0.08355 63 11 H 1S (I) 0.00385 0.00861 0.18570 64 1S (O) 0.00861 0.00984 0.12003 0.08355 65 12 H 1S (I) 0.00052 0.00155 -0.00897 -0.00373 0.18570 66 1S (O) 0.00155 0.00464 -0.00373 0.00166 0.12003 66 66 1S (O) 0.08355 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.04818 2 2S (I) 0.02607 0.09181 3 2PX (I) 0.00000 0.00000 0.26873 4 2PY (I) 0.00000 0.00000 0.00000 0.26433 5 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.27364 6 2S (O) -0.09760 0.17787 0.00000 0.00000 0.00000 7 2PX (O) 0.00000 0.00000 0.09812 0.00000 0.00000 8 2PY (O) 0.00000 0.00000 0.00000 0.13166 0.00000 9 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.13976 10 2 C 1S 0.00000 -0.00002 0.00000 -0.00016 0.00000 11 2S (I) -0.00002 0.00028 0.00000 0.00259 0.00000 12 2PX (I) 0.00000 0.00000 -0.00071 0.00000 0.00000 13 2PY (I) -0.00016 0.00259 0.00000 0.03065 0.00000 14 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 15 2S (O) 0.00368 -0.00112 0.00000 0.03407 0.00000 16 2PX (O) 0.00000 0.00000 -0.00504 0.00000 0.00000 17 2PY (O) 0.00202 0.00363 0.00000 0.05447 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.00000 -0.00428 19 3 C 1S 0.00000 -0.00002 -0.00020 0.00001 -0.00009 20 2S (I) -0.00003 0.00056 0.00332 -0.00008 0.00174 21 2PX (I) -0.00019 0.00306 0.01465 -0.00022 0.00930 22 2PY (I) -0.00001 0.00012 0.00079 -0.00013 0.00031 23 2PZ (I) -0.00007 0.00120 0.00941 -0.00017 0.00137 24 2S (O) 0.00292 -0.00052 0.02891 -0.00138 0.00897 25 2PX (O) 0.00235 0.00363 0.01904 -0.00110 0.01200 26 2PY (O) -0.00017 0.00008 -0.00028 -0.00218 0.00028 27 2PZ (O) 0.00062 0.00183 0.01721 -0.00055 -0.00184 28 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 2S (I) 0.00000 0.00000 -0.00006 -0.00003 -0.00002 30 2PX (I) 0.00000 -0.00001 0.00000 -0.00013 -0.00003 31 2PY (I) 0.00000 -0.00005 -0.00020 -0.00005 -0.00009 32 2PZ (I) 0.00000 -0.00001 -0.00006 -0.00005 0.00002 33 2S (O) 0.00004 -0.00153 -0.00550 -0.00525 -0.00075 34 2PX (O) 0.00002 -0.00128 -0.00111 -0.00469 -0.00067 35 2PY (O) 0.00013 -0.00197 -0.00545 -0.00086 -0.00169 36 2PZ (O) 0.00008 -0.00070 -0.00194 -0.00189 -0.00017 37 5 C 1S 0.00000 -0.00002 -0.00020 0.00001 -0.00009 38 2S (I) -0.00003 0.00056 0.00332 -0.00008 0.00174 39 2PX (I) -0.00019 0.00306 0.01465 -0.00022 0.00930 40 2PY (I) -0.00001 0.00012 0.00079 -0.00013 0.00031 41 2PZ (I) -0.00007 0.00120 0.00941 -0.00017 0.00137 42 2S (O) 0.00292 -0.00052 0.02891 -0.00138 0.00897 43 2PX (O) 0.00235 0.00363 0.01904 -0.00110 0.01200 44 2PY (O) -0.00017 0.00008 -0.00028 -0.00218 0.00028 45 2PZ (O) 0.00062 0.00183 0.01721 -0.00055 -0.00184 46 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S (I) 0.00000 0.00000 -0.00006 -0.00003 -0.00002 48 2PX (I) 0.00000 -0.00001 0.00000 -0.00013 -0.00003 49 2PY (I) 0.00000 -0.00005 -0.00020 -0.00005 -0.00009 50 2PZ (I) 0.00000 -0.00001 -0.00006 -0.00005 0.00002 51 2S (O) 0.00004 -0.00153 -0.00550 -0.00525 -0.00075 52 2PX (O) 0.00002 -0.00128 -0.00111 -0.00469 -0.00067 53 2PY (O) 0.00013 -0.00197 -0.00545 -0.00086 -0.00169 54 2PZ (O) 0.00008 -0.00070 -0.00194 -0.00189 -0.00017 55 7 H 1S (I) -0.00129 0.01250 0.00000 0.01809 0.04312 56 1S (O) -0.00138 0.01307 0.00000 0.01034 0.02370 57 8 H 1S (I) 0.00000 0.00000 0.00000 -0.00002 -0.00001 58 1S (O) 0.00003 -0.00005 0.00000 -0.00118 -0.00033 59 9 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00001 60 1S (O) 0.00009 -0.00034 -0.00051 -0.00033 -0.00064 61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 62 1S (O) 0.00000 0.00003 0.00009 0.00011 0.00003 63 11 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00001 64 1S (O) 0.00009 -0.00034 -0.00051 -0.00033 -0.00064 65 12 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 66 1S (O) 0.00000 0.00003 0.00009 0.00011 0.00003 6 7 8 9 10 6 2S (O) 1.15630 7 2PX (O) 0.00000 0.14508 8 2PY (O) 0.00000 0.00000 0.27758 9 2PZ (O) 0.00000 0.00000 0.00000 0.27669 10 2 C 1S 0.00368 0.00000 0.00202 0.00000 2.04818 11 2S (I) -0.00112 0.00000 0.00363 0.00000 0.02607 12 2PX (I) 0.00000 -0.00504 0.00000 0.00000 0.00000 13 2PY (I) 0.03407 0.00000 0.05447 0.00000 0.00000 14 2PZ (I) 0.00000 0.00000 0.00000 -0.00428 0.00000 15 2S (O) -0.09808 0.00000 0.03382 0.00000 -0.09760 16 2PX (O) 0.00000 -0.01241 0.00000 0.00000 0.00000 17 2PY (O) 0.03382 0.00000 0.06780 0.00000 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 -0.02410 0.00000 19 3 C 1S 0.00035 0.00115 0.00005 -0.00101 0.00000 20 2S (I) 0.00686 0.00386 0.00017 0.00678 0.00000 21 2PX (I) 0.02431 0.01109 0.00027 0.02058 0.00000 22 2PY (I) 0.00177 0.00167 -0.00480 0.00088 0.00000 23 2PZ (I) 0.00718 0.01532 -0.00034 -0.00162 0.00000 24 2S (O) -0.03474 0.04173 -0.00316 0.01912 0.00004 25 2PX (O) 0.01043 0.00714 -0.00167 0.02297 0.00002 26 2PY (O) 0.00217 0.00025 -0.01222 0.00078 0.00013 27 2PZ (O) 0.00057 0.02851 -0.00137 -0.01220 0.00008 28 4 C 1S 0.00045 0.00025 0.00051 0.00021 0.00000 29 2S (I) -0.00401 -0.00248 -0.00333 -0.00140 -0.00003 30 2PX (I) -0.00308 -0.00084 -0.00388 -0.00077 -0.00019 31 2PY (I) -0.00378 -0.00461 -0.00095 -0.00172 -0.00001 32 2PZ (I) -0.00161 -0.00033 -0.00216 -0.00005 -0.00007 33 2S (O) -0.03972 -0.02455 -0.03462 -0.00990 0.00292 34 2PX (O) -0.01577 -0.00176 -0.01672 -0.00406 0.00235 35 2PY (O) -0.02057 -0.01720 -0.00278 -0.00695 -0.00017 36 2PZ (O) -0.01105 -0.00384 -0.00991 -0.00035 0.00062 37 5 C 1S 0.00035 0.00115 0.00005 -0.00101 0.00000 38 2S (I) 0.00686 0.00386 0.00017 0.00678 0.00000 39 2PX (I) 0.02431 0.01109 0.00027 0.02058 0.00000 40 2PY (I) 0.00177 0.00167 -0.00480 0.00088 0.00000 41 2PZ (I) 0.00718 0.01532 -0.00034 -0.00162 0.00000 42 2S (O) -0.03474 0.04173 -0.00316 0.01912 0.00004 43 2PX (O) 0.01043 0.00714 -0.00167 0.02297 0.00002 44 2PY (O) 0.00217 0.00025 -0.01222 0.00078 0.00013 45 2PZ (O) 0.00057 0.02851 -0.00137 -0.01220 0.00008 46 6 C 1S 0.00045 0.00025 0.00051 0.00021 0.00000 47 2S (I) -0.00401 -0.00248 -0.00333 -0.00140 -0.00003 48 2PX (I) -0.00308 -0.00084 -0.00388 -0.00077 -0.00019 49 2PY (I) -0.00378 -0.00461 -0.00095 -0.00172 -0.00001 50 2PZ (I) -0.00161 -0.00033 -0.00216 -0.00005 -0.00007 51 2S (O) -0.03972 -0.02455 -0.03462 -0.00990 0.00292 52 2PX (O) -0.01577 -0.00176 -0.01672 -0.00406 0.00235 53 2PY (O) -0.02057 -0.01720 -0.00278 -0.00695 -0.00017 54 2PZ (O) -0.01105 -0.00384 -0.00991 -0.00035 0.00062 55 7 H 1S (I) 0.06112 0.00000 0.02565 0.06412 0.00000 56 1S (O) 0.04864 0.00000 0.02378 0.05597 0.00003 57 8 H 1S (I) -0.00065 0.00000 -0.00235 -0.00088 -0.00129 58 1S (O) -0.00157 0.00000 -0.00609 -0.00268 -0.00138 59 9 H 1S (I) -0.00055 -0.00185 -0.00059 -0.00101 0.00000 60 1S (O) -0.00365 -0.00313 -0.00211 -0.00402 0.00000 61 10 H 1S (I) 0.00011 0.00015 0.00018 0.00005 0.00000 62 1S (O) 0.00204 0.00148 0.00249 0.00074 0.00009 63 11 H 1S (I) -0.00055 -0.00185 -0.00059 -0.00101 0.00000 64 1S (O) -0.00365 -0.00313 -0.00211 -0.00402 0.00000 65 12 H 1S (I) 0.00011 0.00015 0.00018 0.00005 0.00000 66 1S (O) 0.00204 0.00148 0.00249 0.00074 0.00009 11 12 13 14 15 11 2S (I) 0.09181 12 2PX (I) 0.00000 0.26873 13 2PY (I) 0.00000 0.00000 0.26433 14 2PZ (I) 0.00000 0.00000 0.00000 0.27364 15 2S (O) 0.17787 0.00000 0.00000 0.00000 1.15630 16 2PX (O) 0.00000 0.09812 0.00000 0.00000 0.00000 17 2PY (O) 0.00000 0.00000 0.13166 0.00000 0.00000 18 2PZ (O) 0.00000 0.00000 0.00000 0.13976 0.00000 19 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00045 20 2S (I) 0.00000 -0.00006 -0.00003 -0.00002 -0.00401 21 2PX (I) -0.00001 0.00000 -0.00013 -0.00003 -0.00308 22 2PY (I) -0.00005 -0.00020 -0.00005 -0.00009 -0.00378 23 2PZ (I) -0.00001 -0.00006 -0.00005 0.00002 -0.00161 24 2S (O) -0.00153 -0.00550 -0.00525 -0.00075 -0.03972 25 2PX (O) -0.00128 -0.00111 -0.00469 -0.00067 -0.01577 26 2PY (O) -0.00197 -0.00545 -0.00086 -0.00169 -0.02057 27 2PZ (O) -0.00070 -0.00194 -0.00189 -0.00017 -0.01105 28 4 C 1S -0.00002 -0.00020 0.00001 -0.00009 0.00035 29 2S (I) 0.00056 0.00332 -0.00008 0.00174 0.00686 30 2PX (I) 0.00306 0.01465 -0.00022 0.00930 0.02431 31 2PY (I) 0.00012 0.00079 -0.00013 0.00031 0.00177 32 2PZ (I) 0.00120 0.00941 -0.00017 0.00137 0.00718 33 2S (O) -0.00052 0.02891 -0.00138 0.00897 -0.03474 34 2PX (O) 0.00363 0.01904 -0.00110 0.01200 0.01043 35 2PY (O) 0.00008 -0.00028 -0.00218 0.00028 0.00217 36 2PZ (O) 0.00183 0.01721 -0.00055 -0.00184 0.00057 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00045 38 2S (I) 0.00000 -0.00006 -0.00003 -0.00002 -0.00401 39 2PX (I) -0.00001 0.00000 -0.00013 -0.00003 -0.00308 40 2PY (I) -0.00005 -0.00020 -0.00005 -0.00009 -0.00378 41 2PZ (I) -0.00001 -0.00006 -0.00005 0.00002 -0.00161 42 2S (O) -0.00153 -0.00550 -0.00525 -0.00075 -0.03972 43 2PX (O) -0.00128 -0.00111 -0.00469 -0.00067 -0.01577 44 2PY (O) -0.00197 -0.00545 -0.00086 -0.00169 -0.02057 45 2PZ (O) -0.00070 -0.00194 -0.00189 -0.00017 -0.01105 46 6 C 1S -0.00002 -0.00020 0.00001 -0.00009 0.00035 47 2S (I) 0.00056 0.00332 -0.00008 0.00174 0.00686 48 2PX (I) 0.00306 0.01465 -0.00022 0.00930 0.02431 49 2PY (I) 0.00012 0.00079 -0.00013 0.00031 0.00177 50 2PZ (I) 0.00120 0.00941 -0.00017 0.00137 0.00718 51 2S (O) -0.00052 0.02891 -0.00138 0.00897 -0.03474 52 2PX (O) 0.00363 0.01904 -0.00110 0.01200 0.01043 53 2PY (O) 0.00008 -0.00028 -0.00218 0.00028 0.00217 54 2PZ (O) 0.00183 0.01721 -0.00055 -0.00184 0.00057 55 7 H 1S (I) 0.00000 0.00000 -0.00002 -0.00001 -0.00065 56 1S (O) -0.00005 0.00000 -0.00118 -0.00033 -0.00157 57 8 H 1S (I) 0.01250 0.00000 0.01809 0.04312 0.06112 58 1S (O) 0.01307 0.00000 0.01034 0.02370 0.04864 59 9 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00011 60 1S (O) 0.00003 0.00009 0.00011 0.00003 0.00204 61 10 H 1S (I) 0.00000 -0.00002 0.00000 -0.00001 -0.00055 62 1S (O) -0.00034 -0.00051 -0.00033 -0.00064 -0.00365 63 11 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00011 64 1S (O) 0.00003 0.00009 0.00011 0.00003 0.00204 65 12 H 1S (I) 0.00000 -0.00002 0.00000 -0.00001 -0.00055 66 1S (O) -0.00034 -0.00051 -0.00033 -0.00064 -0.00365 16 17 18 19 20 16 2PX (O) 0.14508 17 2PY (O) 0.00000 0.27758 18 2PZ (O) 0.00000 0.00000 0.27669 19 3 C 1S 0.00025 0.00051 0.00021 2.03989 20 2S (I) -0.00248 -0.00333 -0.00140 0.01976 0.11818 21 2PX (I) -0.00084 -0.00388 -0.00077 0.00000 0.00000 22 2PY (I) -0.00461 -0.00095 -0.00172 0.00000 0.00000 23 2PZ (I) -0.00033 -0.00216 -0.00005 0.00000 0.00000 24 2S (O) -0.02455 -0.03462 -0.00990 -0.07449 0.17016 25 2PX (O) -0.00176 -0.01672 -0.00406 0.00000 0.00000 26 2PY (O) -0.01720 -0.00278 -0.00695 0.00000 0.00000 27 2PZ (O) -0.00384 -0.00991 -0.00035 0.00000 0.00000 28 4 C 1S 0.00115 0.00005 -0.00101 0.00000 -0.00026 29 2S (I) 0.00386 0.00017 0.00678 -0.00026 0.00327 30 2PX (I) 0.01109 0.00027 0.02058 0.00000 0.00000 31 2PY (I) 0.00167 -0.00480 0.00088 -0.00163 0.01683 32 2PZ (I) 0.01532 -0.00034 -0.00162 0.00000 0.00000 33 2S (O) 0.04173 -0.00316 0.01912 0.00358 0.00992 34 2PX (O) 0.00714 -0.00167 0.02297 0.00000 0.00000 35 2PY (O) 0.00025 -0.01222 0.00078 0.00246 0.01856 36 2PZ (O) 0.02851 -0.00137 -0.01220 0.00000 0.00000 37 5 C 1S 0.00025 0.00051 0.00021 0.00000 0.00000 38 2S (I) -0.00248 -0.00333 -0.00140 0.00000 0.00000 39 2PX (I) -0.00084 -0.00388 -0.00077 0.00000 0.00000 40 2PY (I) -0.00461 -0.00095 -0.00172 0.00000 0.00000 41 2PZ (I) -0.00033 -0.00216 -0.00005 0.00000 0.00000 42 2S (O) -0.02455 -0.03462 -0.00990 0.00012 -0.00038 43 2PX (O) -0.00176 -0.01672 -0.00406 0.00037 -0.00144 44 2PY (O) -0.01720 -0.00278 -0.00695 0.00000 0.00000 45 2PZ (O) -0.00384 -0.00991 -0.00035 0.00000 0.00000 46 6 C 1S 0.00115 0.00005 -0.00101 0.00000 0.00000 47 2S (I) 0.00386 0.00017 0.00678 0.00000 0.00000 48 2PX (I) 0.01109 0.00027 0.02058 0.00000 0.00000 49 2PY (I) 0.00167 -0.00480 0.00088 0.00000 0.00000 50 2PZ (I) 0.01532 -0.00034 -0.00162 0.00000 0.00000 51 2S (O) 0.04173 -0.00316 0.01912 -0.00003 0.00016 52 2PX (O) 0.00714 -0.00167 0.02297 -0.00003 0.00008 53 2PY (O) 0.00025 -0.01222 0.00078 -0.00002 0.00010 54 2PZ (O) 0.02851 -0.00137 -0.01220 0.00000 0.00000 55 7 H 1S (I) 0.00000 -0.00235 -0.00088 0.00000 0.00000 56 1S (O) 0.00000 -0.00609 -0.00268 0.00005 -0.00028 57 8 H 1S (I) 0.00000 0.02565 0.06412 0.00000 0.00000 58 1S (O) 0.00000 0.02378 0.05597 0.00000 0.00003 59 9 H 1S (I) 0.00015 0.00018 0.00005 -0.00152 0.01392 60 1S (O) 0.00148 0.00249 0.00074 -0.00164 0.01180 61 10 H 1S (I) -0.00185 -0.00059 -0.00101 0.00000 -0.00001 62 1S (O) -0.00313 -0.00211 -0.00402 0.00017 -0.00073 63 11 H 1S (I) 0.00015 0.00018 0.00005 0.00000 0.00000 64 1S (O) 0.00148 0.00249 0.00074 0.00000 -0.00002 65 12 H 1S (I) -0.00185 -0.00059 -0.00101 0.00000 0.00000 66 1S (O) -0.00313 -0.00211 -0.00402 0.00000 0.00000 21 22 23 24 25 21 2PX (I) 0.25986 22 2PY (I) 0.00000 0.32699 23 2PZ (I) 0.00000 0.00000 0.23411 24 2S (O) 0.00000 0.00000 0.00000 0.74651 25 2PX (O) 0.12709 0.00000 0.00000 0.00000 0.26101 26 2PY (O) 0.00000 0.10755 0.00000 0.00000 0.00000 27 2PZ (O) 0.00000 0.00000 0.12953 0.00000 0.00000 28 4 C 1S 0.00000 -0.00163 0.00000 0.00358 0.00000 29 2S (I) 0.00000 0.01683 0.00000 0.00992 0.00000 30 2PX (I) 0.00560 0.00000 0.00000 0.00000 0.01267 31 2PY (I) 0.00000 0.06843 0.00000 0.04007 0.00000 32 2PZ (I) 0.00000 0.00000 0.01040 0.00000 0.00000 33 2S (O) 0.00000 0.04007 0.00000 -0.04480 0.00000 34 2PX (O) 0.01267 0.00000 0.00000 0.00000 0.03417 35 2PY (O) 0.00000 0.03142 0.00000 0.01821 0.00000 36 2PZ (O) 0.00000 0.00000 0.03053 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00012 0.00037 38 2S (I) 0.00000 0.00000 0.00000 -0.00038 -0.00144 39 2PX (I) -0.00004 0.00000 0.00000 -0.00195 -0.00646 40 2PY (I) 0.00000 0.00000 0.00000 0.00000 0.00000 41 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S (O) -0.00195 0.00000 0.00000 -0.01488 -0.02409 43 2PX (O) -0.00646 0.00000 0.00000 -0.02409 -0.03941 44 2PY (O) 0.00000 0.00005 0.00000 0.00000 0.00000 45 2PZ (O) 0.00000 0.00000 -0.00004 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00003 47 2S (I) 0.00000 0.00000 0.00000 0.00016 0.00008 48 2PX (I) 0.00000 0.00000 0.00000 0.00002 -0.00142 49 2PY (I) 0.00000 0.00000 0.00000 -0.00003 0.00010 50 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S (O) 0.00002 -0.00003 0.00000 0.01114 0.00612 52 2PX (O) -0.00142 0.00010 0.00000 0.00612 -0.00806 53 2PY (O) 0.00026 -0.00005 0.00000 0.00301 0.00351 54 2PZ (O) 0.00000 0.00000 0.00019 0.00000 0.00000 55 7 H 1S (I) -0.00002 -0.00001 -0.00002 -0.00112 -0.00083 56 1S (O) -0.00032 -0.00039 -0.00165 -0.00398 0.00008 57 8 H 1S (I) 0.00000 0.00000 0.00000 0.00014 0.00021 58 1S (O) 0.00013 0.00015 -0.00019 0.00108 0.00198 59 9 H 1S (I) 0.02126 0.03046 0.01089 0.06110 0.03141 60 1S (O) 0.01071 0.01781 0.00563 0.05041 0.02446 61 10 H 1S (I) -0.00001 -0.00009 0.00000 -0.00118 -0.00105 62 1S (O) -0.00042 -0.00295 -0.00012 -0.00527 -0.00251 63 11 H 1S (I) 0.00000 0.00000 0.00000 -0.00001 -0.00002 64 1S (O) -0.00005 0.00000 0.00000 -0.00051 -0.00064 65 12 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 66 1S (O) 0.00000 0.00000 0.00000 -0.00009 -0.00023 26 27 28 29 30 26 2PY (O) 0.15002 27 2PZ (O) 0.00000 0.26984 28 4 C 1S 0.00246 0.00000 2.03989 29 2S (I) 0.01856 0.00000 0.01976 0.11818 30 2PX (I) 0.00000 0.00000 0.00000 0.00000 0.25986 31 2PY (I) 0.03142 0.00000 0.00000 0.00000 0.00000 32 2PZ (I) 0.00000 0.03053 0.00000 0.00000 0.00000 33 2S (O) 0.01821 0.00000 -0.07449 0.17016 0.00000 34 2PX (O) 0.00000 0.00000 0.00000 0.00000 0.12709 35 2PY (O) 0.01159 0.00000 0.00000 0.00000 0.00000 36 2PZ (O) 0.00000 0.09252 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PX (I) 0.00000 0.00000 0.00000 0.00000 0.00000 40 2PY (I) 0.00005 0.00000 0.00000 0.00000 0.00000 41 2PZ (I) 0.00000 -0.00004 0.00000 0.00000 0.00000 42 2S (O) 0.00000 0.00000 -0.00003 0.00016 0.00002 43 2PX (O) 0.00000 0.00000 -0.00003 0.00008 -0.00142 44 2PY (O) -0.00036 0.00000 -0.00002 0.00010 0.00026 45 2PZ (O) 0.00000 0.00074 0.00000 0.00000 0.00000 46 6 C 1S -0.00002 0.00000 0.00000 0.00000 0.00000 47 2S (I) 0.00010 0.00000 0.00000 0.00000 0.00000 48 2PX (I) 0.00026 0.00000 0.00000 0.00000 -0.00004 49 2PY (I) -0.00005 0.00000 0.00000 0.00000 0.00000 50 2PZ (I) 0.00000 0.00019 0.00000 0.00000 0.00000 51 2S (O) 0.00301 0.00000 0.00012 -0.00038 -0.00195 52 2PX (O) 0.00351 0.00000 0.00037 -0.00144 -0.00646 53 2PY (O) -0.00001 0.00000 0.00000 0.00000 0.00000 54 2PZ (O) 0.00000 0.00322 0.00000 0.00000 0.00000 55 7 H 1S (I) -0.00054 -0.00277 0.00000 0.00000 0.00000 56 1S (O) -0.00172 -0.01203 0.00000 0.00003 0.00013 57 8 H 1S (I) 0.00019 -0.00020 0.00000 0.00000 -0.00002 58 1S (O) 0.00179 -0.00238 0.00005 -0.00028 -0.00032 59 9 H 1S (I) 0.03965 0.01623 0.00000 -0.00001 -0.00001 60 1S (O) 0.03468 0.01366 0.00017 -0.00073 -0.00042 61 10 H 1S (I) -0.00290 -0.00043 -0.00152 0.01392 0.02126 62 1S (O) -0.00903 -0.00079 -0.00164 0.01180 0.01071 63 11 H 1S (I) 0.00001 0.00000 0.00000 0.00000 0.00000 64 1S (O) 0.00004 0.00002 0.00000 0.00000 0.00000 65 12 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 66 1S (O) -0.00001 0.00003 0.00000 -0.00002 -0.00005 31 32 33 34 35 31 2PY (I) 0.32699 32 2PZ (I) 0.00000 0.23411 33 2S (O) 0.00000 0.00000 0.74651 34 2PX (O) 0.00000 0.00000 0.00000 0.26101 35 2PY (O) 0.10755 0.00000 0.00000 0.00000 0.15002 36 2PZ (O) 0.00000 0.12953 0.00000 0.00000 0.00000 37 5 C 1S 0.00000 0.00000 -0.00003 -0.00003 -0.00002 38 2S (I) 0.00000 0.00000 0.00016 0.00008 0.00010 39 2PX (I) 0.00000 0.00000 0.00002 -0.00142 0.00026 40 2PY (I) 0.00000 0.00000 -0.00003 0.00010 -0.00005 41 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S (O) -0.00003 0.00000 0.01114 0.00612 0.00301 43 2PX (O) 0.00010 0.00000 0.00612 -0.00806 0.00351 44 2PY (O) -0.00005 0.00000 0.00301 0.00351 -0.00001 45 2PZ (O) 0.00000 0.00019 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 0.00012 0.00037 0.00000 47 2S (I) 0.00000 0.00000 -0.00038 -0.00144 0.00000 48 2PX (I) 0.00000 0.00000 -0.00195 -0.00646 0.00000 49 2PY (I) 0.00000 0.00000 0.00000 0.00000 0.00005 50 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S (O) 0.00000 0.00000 -0.01488 -0.02409 0.00000 52 2PX (O) 0.00000 0.00000 -0.02409 -0.03941 0.00000 53 2PY (O) 0.00005 0.00000 0.00000 0.00000 -0.00036 54 2PZ (O) 0.00000 -0.00004 0.00000 0.00000 0.00000 55 7 H 1S (I) 0.00000 0.00000 0.00014 0.00021 0.00019 56 1S (O) 0.00015 -0.00019 0.00108 0.00198 0.00179 57 8 H 1S (I) -0.00001 -0.00002 -0.00112 -0.00083 -0.00054 58 1S (O) -0.00039 -0.00165 -0.00398 0.00008 -0.00172 59 9 H 1S (I) -0.00009 0.00000 -0.00118 -0.00105 -0.00290 60 1S (O) -0.00295 -0.00012 -0.00527 -0.00251 -0.00903 61 10 H 1S (I) 0.03046 0.01089 0.06110 0.03141 0.03965 62 1S (O) 0.01781 0.00563 0.05041 0.02446 0.03468 63 11 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 64 1S (O) 0.00000 0.00000 -0.00009 -0.00023 -0.00001 65 12 H 1S (I) 0.00000 0.00000 -0.00001 -0.00002 0.00001 66 1S (O) 0.00000 0.00000 -0.00051 -0.00064 0.00004 36 37 38 39 40 36 2PZ (O) 0.26984 37 5 C 1S 0.00000 2.03989 38 2S (I) 0.00000 0.01976 0.11818 39 2PX (I) 0.00000 0.00000 0.00000 0.25986 40 2PY (I) 0.00000 0.00000 0.00000 0.00000 0.32699 41 2PZ (I) 0.00019 0.00000 0.00000 0.00000 0.00000 42 2S (O) 0.00000 -0.07449 0.17016 0.00000 0.00000 43 2PX (O) 0.00000 0.00000 0.00000 0.12709 0.00000 44 2PY (O) 0.00000 0.00000 0.00000 0.00000 0.10755 45 2PZ (O) 0.00322 0.00000 0.00000 0.00000 0.00000 46 6 C 1S 0.00000 0.00000 -0.00026 0.00000 -0.00163 47 2S (I) 0.00000 -0.00026 0.00327 0.00000 0.01683 48 2PX (I) 0.00000 0.00000 0.00000 0.00560 0.00000 49 2PY (I) 0.00000 -0.00163 0.01683 0.00000 0.06843 50 2PZ (I) -0.00004 0.00000 0.00000 0.00000 0.00000 51 2S (O) 0.00000 0.00358 0.00992 0.00000 0.04007 52 2PX (O) 0.00000 0.00000 0.00000 0.01267 0.00000 53 2PY (O) 0.00000 0.00246 0.01856 0.00000 0.03142 54 2PZ (O) 0.00074 0.00000 0.00000 0.00000 0.00000 55 7 H 1S (I) -0.00020 0.00000 0.00000 -0.00002 -0.00001 56 1S (O) -0.00238 0.00005 -0.00028 -0.00032 -0.00039 57 8 H 1S (I) -0.00277 0.00000 0.00000 0.00000 0.00000 58 1S (O) -0.01203 0.00000 0.00003 0.00013 0.00015 59 9 H 1S (I) -0.00043 0.00000 0.00000 0.00000 0.00000 60 1S (O) -0.00079 0.00000 -0.00002 -0.00005 0.00000 61 10 H 1S (I) 0.01623 0.00000 0.00000 0.00000 0.00000 62 1S (O) 0.01366 0.00000 0.00000 0.00000 0.00000 63 11 H 1S (I) 0.00000 -0.00152 0.01392 0.02126 0.03046 64 1S (O) 0.00003 -0.00164 0.01180 0.01071 0.01781 65 12 H 1S (I) 0.00000 0.00000 -0.00001 -0.00001 -0.00009 66 1S (O) 0.00002 0.00017 -0.00073 -0.00042 -0.00295 41 42 43 44 45 41 2PZ (I) 0.23411 42 2S (O) 0.00000 0.74651 43 2PX (O) 0.00000 0.00000 0.26101 44 2PY (O) 0.00000 0.00000 0.00000 0.15002 45 2PZ (O) 0.12953 0.00000 0.00000 0.00000 0.26984 46 6 C 1S 0.00000 0.00358 0.00000 0.00246 0.00000 47 2S (I) 0.00000 0.00992 0.00000 0.01856 0.00000 48 2PX (I) 0.00000 0.00000 0.01267 0.00000 0.00000 49 2PY (I) 0.00000 0.04007 0.00000 0.03142 0.00000 50 2PZ (I) 0.01040 0.00000 0.00000 0.00000 0.03053 51 2S (O) 0.00000 -0.04480 0.00000 0.01821 0.00000 52 2PX (O) 0.00000 0.00000 0.03417 0.00000 0.00000 53 2PY (O) 0.00000 0.01821 0.00000 0.01159 0.00000 54 2PZ (O) 0.03053 0.00000 0.00000 0.00000 0.09252 55 7 H 1S (I) -0.00002 -0.00112 -0.00083 -0.00054 -0.00277 56 1S (O) -0.00165 -0.00398 0.00008 -0.00172 -0.01203 57 8 H 1S (I) 0.00000 0.00014 0.00021 0.00019 -0.00020 58 1S (O) -0.00019 0.00108 0.00198 0.00179 -0.00238 59 9 H 1S (I) 0.00000 -0.00001 -0.00002 0.00001 0.00000 60 1S (O) 0.00000 -0.00051 -0.00064 0.00004 0.00002 61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 62 1S (O) 0.00000 -0.00009 -0.00023 -0.00001 0.00003 63 11 H 1S (I) 0.01089 0.06110 0.03141 0.03965 0.01623 64 1S (O) 0.00563 0.05041 0.02446 0.03468 0.01366 65 12 H 1S (I) 0.00000 -0.00118 -0.00105 -0.00290 -0.00043 66 1S (O) -0.00012 -0.00527 -0.00251 -0.00903 -0.00079 46 47 48 49 50 46 6 C 1S 2.03989 47 2S (I) 0.01976 0.11818 48 2PX (I) 0.00000 0.00000 0.25986 49 2PY (I) 0.00000 0.00000 0.00000 0.32699 50 2PZ (I) 0.00000 0.00000 0.00000 0.00000 0.23411 51 2S (O) -0.07449 0.17016 0.00000 0.00000 0.00000 52 2PX (O) 0.00000 0.00000 0.12709 0.00000 0.00000 53 2PY (O) 0.00000 0.00000 0.00000 0.10755 0.00000 54 2PZ (O) 0.00000 0.00000 0.00000 0.00000 0.12953 55 7 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 56 1S (O) 0.00000 0.00003 0.00013 0.00015 -0.00019 57 8 H 1S (I) 0.00000 0.00000 -0.00002 -0.00001 -0.00002 58 1S (O) 0.00005 -0.00028 -0.00032 -0.00039 -0.00165 59 9 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 60 1S (O) 0.00000 0.00000 0.00000 0.00000 0.00000 61 10 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 62 1S (O) 0.00000 -0.00002 -0.00005 0.00000 0.00000 63 11 H 1S (I) 0.00000 -0.00001 -0.00001 -0.00009 0.00000 64 1S (O) 0.00017 -0.00073 -0.00042 -0.00295 -0.00012 65 12 H 1S (I) -0.00152 0.01392 0.02126 0.03046 0.01089 66 1S (O) -0.00164 0.01180 0.01071 0.01781 0.00563 51 52 53 54 55 51 2S (O) 0.74651 52 2PX (O) 0.00000 0.26101 53 2PY (O) 0.00000 0.00000 0.15002 54 2PZ (O) 0.00000 0.00000 0.00000 0.26984 55 7 H 1S (I) 0.00014 0.00021 0.00019 -0.00020 0.18248 56 1S (O) 0.00108 0.00198 0.00179 -0.00238 0.08061 57 8 H 1S (I) -0.00112 -0.00083 -0.00054 -0.00277 0.00000 58 1S (O) -0.00398 0.00008 -0.00172 -0.01203 0.00000 59 9 H 1S (I) 0.00000 0.00000 0.00000 0.00000 0.00000 60 1S (O) -0.00009 -0.00023 -0.00001 0.00003 -0.00003 61 10 H 1S (I) -0.00001 -0.00002 0.00001 0.00000 0.00000 62 1S (O) -0.00051 -0.00064 0.00004 0.00002 0.00000 63 11 H 1S (I) -0.00118 -0.00105 -0.00290 -0.00043 0.00000 64 1S (O) -0.00527 -0.00251 -0.00903 -0.00079 -0.00003 65 12 H 1S (I) 0.06110 0.03141 0.03965 0.01623 0.00000 66 1S (O) 0.05041 0.02446 0.03468 0.01366 0.00000 56 57 58 59 60 56 1S (O) 0.09440 57 8 H 1S (I) 0.00000 0.18248 58 1S (O) 0.00072 0.08061 0.09440 59 9 H 1S (I) -0.00002 0.00000 0.00000 0.18570 60 1S (O) -0.00018 0.00000 -0.00008 0.07752 0.08355 61 10 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 -0.00004 62 1S (O) -0.00008 -0.00003 -0.00018 -0.00004 0.00013 63 11 H 1S (I) -0.00002 0.00000 0.00000 0.00000 0.00000 64 1S (O) -0.00018 0.00000 -0.00008 0.00000 0.00004 65 12 H 1S (I) 0.00000 0.00000 -0.00002 0.00000 0.00000 66 1S (O) -0.00008 -0.00003 -0.00018 0.00000 0.00001 61 62 63 64 65 61 10 H 1S (I) 0.18570 62 1S (O) 0.07752 0.08355 63 11 H 1S (I) 0.00000 0.00000 0.18570 64 1S (O) 0.00000 0.00001 0.07752 0.08355 65 12 H 1S (I) 0.00000 0.00000 0.00000 -0.00004 0.18570 66 1S (O) 0.00000 0.00004 -0.00004 0.00013 0.07752 66 66 1S (O) 0.08355 Gross orbital populations: 1 1 1 C 1S 1.99109 2 2S (I) 0.33477 3 2PX (I) 0.51731 4 2PY (I) 0.50689 5 2PZ (I) 0.53165 6 2S (O) 1.15186 7 2PX (O) 0.32974 8 2PY (O) 0.41808 9 2PZ (O) 0.55872 10 2 C 1S 1.99109 11 2S (I) 0.33477 12 2PX (I) 0.51731 13 2PY (I) 0.50689 14 2PZ (I) 0.53165 15 2S (O) 1.15186 16 2PX (O) 0.32974 17 2PY (O) 0.41808 18 2PZ (O) 0.55872 19 3 C 1S 1.98843 20 2S (I) 0.39151 21 2PX (I) 0.50101 22 2PY (I) 0.62385 23 2PZ (I) 0.44728 24 2S (O) 0.88899 25 2PX (O) 0.44585 26 2PY (O) 0.33983 27 2PZ (O) 0.54088 28 4 C 1S 1.98843 29 2S (I) 0.39151 30 2PX (I) 0.50101 31 2PY (I) 0.62385 32 2PZ (I) 0.44728 33 2S (O) 0.88899 34 2PX (O) 0.44585 35 2PY (O) 0.33983 36 2PZ (O) 0.54088 37 5 C 1S 1.98843 38 2S (I) 0.39151 39 2PX (I) 0.50101 40 2PY (I) 0.62385 41 2PZ (I) 0.44728 42 2S (O) 0.88899 43 2PX (O) 0.44585 44 2PY (O) 0.33983 45 2PZ (O) 0.54088 46 6 C 1S 1.98843 47 2S (I) 0.39151 48 2PX (I) 0.50101 49 2PY (I) 0.62385 50 2PZ (I) 0.44728 51 2S (O) 0.88899 52 2PX (O) 0.44585 53 2PY (O) 0.33983 54 2PZ (O) 0.54088 55 7 H 1S (I) 0.47243 56 1S (O) 0.30215 57 8 H 1S (I) 0.47243 58 1S (O) 0.30215 59 9 H 1S (I) 0.47732 60 1S (O) 0.29771 61 10 H 1S (I) 0.47732 62 1S (O) 0.29771 63 11 H 1S (I) 0.47732 64 1S (O) 0.29771 65 12 H 1S (I) 0.47732 66 1S (O) 0.29771 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.754109 0.210755 0.297299 -0.289308 0.297299 -0.289308 2 C 0.210755 5.754109 -0.289308 0.297299 -0.289308 0.297299 3 C 0.297299 -0.289308 5.365645 0.545881 -0.121594 0.030212 4 C -0.289308 0.297299 0.545881 5.365645 0.030212 -0.121594 5 C 0.297299 -0.289308 -0.121594 0.030212 5.365645 0.545881 6 C -0.289308 0.297299 0.030212 -0.121594 0.545881 5.365645 7 H 0.397416 -0.015784 -0.025547 0.002923 -0.025547 0.002923 8 H -0.015784 0.397416 0.002923 -0.025547 0.002923 -0.025547 9 H -0.018683 0.007505 0.390946 -0.027323 -0.001188 -0.000319 10 H 0.007505 -0.018683 -0.027323 0.390946 -0.000319 -0.001188 11 H -0.018683 0.007505 -0.001188 -0.000319 0.390946 -0.027323 12 H 0.007505 -0.018683 -0.000319 -0.001188 -0.027323 0.390946 7 8 9 10 11 12 1 C 0.397416 -0.015784 -0.018683 0.007505 -0.018683 0.007505 2 C -0.015784 0.397416 0.007505 -0.018683 0.007505 -0.018683 3 C -0.025547 0.002923 0.390946 -0.027323 -0.001188 -0.000319 4 C 0.002923 -0.025547 -0.027323 0.390946 -0.000319 -0.001188 5 C -0.025547 0.002923 -0.001188 -0.000319 0.390946 -0.027323 6 C 0.002923 -0.025547 -0.000319 -0.001188 -0.027323 0.390946 7 H 0.438099 0.000719 -0.000224 -0.000088 -0.000224 -0.000088 8 H 0.000719 0.438099 -0.000088 -0.000224 -0.000088 -0.000224 9 H -0.000224 -0.000088 0.424298 0.000057 0.000037 0.000006 10 H -0.000088 -0.000224 0.000057 0.424298 0.000006 0.000037 11 H -0.000224 -0.000088 0.000037 0.000006 0.424298 0.000057 12 H -0.000088 -0.000224 0.000006 0.000037 0.000057 0.424298 Total atomic charges: 1 1 C -0.340121 2 C -0.340121 3 C -0.167626 4 C -0.167626 5 C -0.167626 6 C -0.167626 7 H 0.225422 8 H 0.225422 9 H 0.224976 10 H 0.224976 11 H 0.224976 12 H 0.224976 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.114699 2 C -0.114699 3 C 0.057350 4 C 0.057350 5 C 0.057350 6 C 0.057350 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 424.1863 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.0784 Tot= 0.0784 Quadrupole moment (Debye-Ang): XX= -35.8852 YY= -33.3035 ZZ= -36.7461 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5477 XYY= 0.0000 XXY= 0.0000 XXZ= -7.6198 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0777 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -313.4414 YYYY= -173.7980 ZZZZ= -93.2283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.3256 XXZZ= -66.9566 YYZZ= -39.6765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.085376275493D+02 E-N=-9.504405085323D+02 KE= 2.289089500481D+02 Symmetry A1 KE= 7.832422764503D+01 Symmetry A2 KE= 3.717941971383D+01 Symmetry B1 KE= 4.204210569739D+01 Symmetry B2 KE= 7.136319699184D+01 Test job not archived. 1\1\GINC-INDIGO\SP\RHF\3-21G\C6H6\MATZINGE\21-Sep-1992\0\\#N HF/3-21G POP=REG GUESS=READ SCF=DIRECT TEST\\Dewar-Benzol neutral (State=1-A1 R HF 3-21G HF=-229.2683094)\\0,1\X\X,1,2.\X,2,1.,1,90.\X,2,1.53909103,1, 122.8550577,3,-90.,0\X,2,1.53909103,1,122.8550577,4,180.,0\C,2,0.79857 548,1,90.,3,180.,0\C,2,0.79857548,1,90.,6,180.,0\C,4,0.66309396,2,90., 7,180.,0\C,4,0.66309396,2,90.,6,180.,0\C,5,0.66309396,2,90.,7,180.,0\C ,5,0.66309396,2,90.,6,180.,0\H,6,1.07533793,2,122.77644954,1,0.,0\H,7, 1.07533793,2,122.77644954,1,0.,0\H,8,1.0678773,4,133.31128877,2,182.69 267398,0\H,9,1.0678773,4,133.31128877,2,-182.69267398,0\H,10,1.0678773 ,5,133.31128877,2,-182.69267398,0\H,11,1.0678773,5,133.31128877,2,182. 69267398,0\\Version=SGI-G92RevC\State=1-A1\HF=-229.2683033\RMSD=1.942e -06\Dipole=0.,0.,0.0308544\PG=C02V [SGV(C2H2),X(C4H4)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 0 0Normal termination of Gaussian 92. real 21.85 user 13.54 sys 4.61