Entering Gaussian System, Link 0=g03 Input=c00010.gjf Output=c00010.log Initial command: l1.exe .\gxx.inp c00010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 4676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 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. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; -------------------------------------- o-Aminobenzoic acid (Anthranilic acid) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12062 -0.31427 -0.00007 C 1.5308 -0.32263 -0.00016 C 2.27376 0.84368 -0.00005 C 1.59445 2.07223 0.00016 C 0.21222 2.11646 0.00027 C -0.56843 0.93435 0.00016 C -0.51686 -1.64435 -0.00022 O 0.06945 -2.71017 -0.00036 O -1.89173 -1.62588 -0.00004 H -2.15409 -2.5653 -0.00013 H 3.35844 0.80919 -0.00012 H 2.01498 -1.29363 -0.00032 H -0.30267 3.07488 0.00043 H 2.1538 3.00452 0.00025 N -1.9291 1.05015 0.00027 H -2.51545 0.23133 0.0002 H -2.35243 1.96351 0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.120623 -0.314268 -0.000067 2 6 0 1.530800 -0.322627 -0.000155 3 6 0 2.273759 0.843680 -0.000047 4 6 0 1.594449 2.072227 0.000161 5 6 0 0.212215 2.116461 0.000266 6 6 0 -0.568427 0.934353 0.000157 7 6 0 -0.516858 -1.644347 -0.000216 8 8 0 0.069452 -2.710172 -0.000356 9 8 0 -1.891731 -1.625878 -0.000045 10 1 0 -2.154091 -2.565305 -0.000132 11 1 0 3.358438 0.809187 -0.000124 12 1 0 2.014982 -1.293627 -0.000321 13 1 0 -0.302667 3.074882 0.000434 14 1 0 2.153803 3.004524 0.000253 15 7 0 -1.929104 1.050146 0.000270 16 1 0 -2.515450 0.231334 0.000197 17 1 0 -2.352430 1.963511 0.000424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410201 0.000000 3 C 2.444757 1.382846 0.000000 4 C 2.804911 2.395700 1.403848 0.000000 5 C 2.432455 2.772691 2.422795 1.382942 0.000000 6 C 1.426130 2.446784 2.843632 2.443929 1.416609 7 C 1.474955 2.437180 3.738693 4.274405 3.830826 8 O 2.396450 2.799269 4.181966 5.019657 4.828744 9 O 2.402059 3.662264 4.842523 5.082267 4.293215 10 H 3.200233 4.313702 5.588116 5.963074 5.245792 11 H 3.427185 2.149713 1.085227 2.169545 3.407005 12 H 2.132542 1.085022 2.152916 3.392023 3.857287 13 H 3.415482 3.860656 3.408260 2.145779 1.087968 14 H 3.892070 3.384977 2.164171 1.087224 2.135046 15 N 2.462318 3.722290 4.207932 3.668798 2.392128 16 H 2.691945 4.083995 4.828198 4.503350 3.315699 17 H 3.362183 4.506207 4.759795 3.948376 2.569202 6 7 8 9 10 6 C 0.000000 7 C 2.579216 0.000000 8 O 3.699927 1.216447 0.000000 9 O 2.881999 1.374996 2.240967 0.000000 10 H 3.842127 1.878482 2.228257 0.975374 0.000000 11 H 3.928859 4.586693 4.816982 5.787384 6.463372 12 H 3.411436 2.556016 2.406592 3.920815 4.358707 13 H 2.156963 4.724087 5.797010 4.962083 5.936285 14 H 3.419963 5.361384 6.082950 6.148737 7.041374 15 N 1.365595 3.042159 4.258429 2.676285 3.622444 16 H 2.070057 2.740903 3.915888 1.959149 2.819888 17 H 2.059571 4.047958 5.263918 3.618834 4.533156 11 12 13 14 15 11 H 0.000000 12 H 2.495336 0.000000 13 H 4.305469 4.945236 0.000000 14 H 2.504127 4.300393 2.457477 0.000000 15 N 5.293030 4.587928 2.597086 4.526558 0.000000 16 H 5.902244 4.780201 3.603079 5.430701 1.007103 17 H 5.826361 5.448232 2.331668 4.624916 1.006698 16 17 16 H 0.000000 17 H 1.739831 0.000000 Stoichiometry C7H7NO2 Framework group C1[X(C7H7NO2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198548 -0.271833 -0.000067 2 6 0 0.559524 -1.460948 -0.000155 3 6 0 1.942342 -1.452269 -0.000047 4 6 0 2.605788 -0.215083 0.000161 5 6 0 1.893012 0.970024 0.000266 6 6 0 0.476477 0.984426 0.000157 7 6 0 -1.661711 -0.457971 -0.000216 8 8 0 -2.238924 -1.528750 -0.000356 9 8 0 -2.392136 0.706973 -0.000045 10 1 0 -3.323619 0.417674 -0.000132 11 1 0 2.501862 -2.382137 -0.000124 12 1 0 0.006556 -2.394489 -0.000321 13 1 0 2.418757 1.922529 0.000434 14 1 0 3.692417 -0.179133 0.000253 15 7 0 -0.164493 2.190249 0.000270 16 1 0 -1.170436 2.238545 0.000197 17 1 0 0.373078 3.041400 0.000424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2972486 1.2018587 0.7890493 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -0.375201478893 -0.513690520462 -0.000127151736 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.375201478893 -0.513690520462 -0.000127151736 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.375201478893 -0.513690520462 -0.000127151736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.375201478893 -0.513690520462 -0.000127151736 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.057347160495 -2.760791596656 -0.000293509808 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.057347160495 -2.760791596656 -0.000293509808 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.057347160495 -2.760791596656 -0.000293509808 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.057347160495 -2.760791596656 -0.000293509808 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 3.670495040405 -2.744389860167 -0.000089582658 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 3.670495040405 -2.744389860167 -0.000089582658 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 3.670495040405 -2.744389860167 -0.000089582658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 3.670495040405 -2.744389860167 -0.000089582658 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 4.924226260293 -0.406447188033 0.000303319751 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 4.924226260293 -0.406447188033 0.000303319751 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 4.924226260293 -0.406447188033 0.000303319751 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 4.924226260293 -0.406447188033 0.000303319751 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 3.577274755298 1.833080253548 0.000502979522 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 3.577274755298 1.833080253548 0.000502979522 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 3.577274755298 1.833080253548 0.000502979522 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 3.577274755298 1.833080253548 0.000502979522 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.900410667069 1.860296321982 0.000296634297 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.900410667069 1.860296321982 0.000296634297 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.900410667069 1.860296321982 0.000296634297 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.900410667069 1.860296321982 0.000296634297 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 25 S 6 bf 91 - 91 -3.140177872125 -0.865439153240 -0.000407361839 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 26 SP 3 bf 92 - 95 -3.140177872125 -0.865439153240 -0.000407361839 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 27 SP 1 bf 96 - 99 -3.140177872125 -0.865439153240 -0.000407361839 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 28 D 1 bf 100 - 105 -3.140177872125 -0.865439153240 -0.000407361839 0.8000000000D+00 0.1000000000D+01 Atom O8 Shell 29 S 6 bf 106 - 106 -4.230952884354 -2.888919022636 -0.000673599326 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 30 SP 3 bf 107 - 110 -4.230952884354 -2.888919022636 -0.000673599326 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 31 SP 1 bf 111 - 114 -4.230952884354 -2.888919022636 -0.000673599326 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 32 D 1 bf 115 - 120 -4.230952884354 -2.888919022636 -0.000673599326 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 33 S 6 bf 121 - 121 -4.520481798956 1.335984955943 -0.000084186734 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 34 SP 3 bf 122 - 125 -4.520481798956 1.335984955943 -0.000084186734 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 35 SP 1 bf 126 - 129 -4.520481798956 1.335984955943 -0.000084186734 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 36 D 1 bf 130 - 135 -4.520481798956 1.335984955943 -0.000084186734 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 37 S 3 bf 136 - 136 -6.280729938014 0.789289830576 -0.000249765483 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 38 S 1 bf 137 - 137 -6.280729938014 0.789289830576 -0.000249765483 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 S 3 bf 138 - 138 4.727833842788 -4.501587123470 -0.000234558649 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 40 S 1 bf 139 - 139 4.727833842788 -4.501587123470 -0.000234558649 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 S 3 bf 140 - 140 0.012389744461 -4.524928486531 -0.000606462610 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 42 S 1 bf 141 - 141 0.012389744461 -4.524928486531 -0.000606462610 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 142 - 142 4.570788944426 3.633054187247 0.000820268716 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 143 - 143 4.570788944426 3.633054187247 0.000820268716 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 45 S 3 bf 144 - 144 6.977657734817 -0.338511670913 0.000477773429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 46 S 1 bf 145 - 145 6.977657734817 -0.338511670913 0.000477773429 0.1612777588D+00 0.1000000000D+01 Atom N15 Shell 47 S 6 bf 146 - 146 -0.310845826841 4.138970816050 0.000509746234 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N15 Shell 48 SP 3 bf 147 - 150 -0.310845826841 4.138970816050 0.000509746234 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N15 Shell 49 SP 1 bf 151 - 154 -0.310845826841 4.138970816050 0.000509746234 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N15 Shell 50 D 1 bf 155 - 160 -0.310845826841 4.138970816050 0.000509746234 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 51 S 3 bf 161 - 161 -2.211804306511 4.230237060668 0.000373150990 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 52 S 1 bf 162 - 162 -2.211804306511 4.230237060668 0.000373150990 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 53 S 3 bf 163 - 163 0.705015037139 5.747413481775 0.000801693275 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 54 S 1 bf 164 - 164 0.705015037139 5.747413481775 0.000801693275 0.1612777588D+00 0.1000000000D+01 There are 164 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) (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) (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) (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) The electronic state of the initial guess is 1-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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -476.177392363 A.U. after 15 cycles Convg = 0.8320D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 54 IRICut= 54 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 54 degrees of freedom in the 1st order CPHF. 51 vectors were produced by pass 0. AX will form 51 AO Fock derivatives at one time. 51 vectors were produced by pass 1. 51 vectors were produced by pass 2. 51 vectors were produced by pass 3. 51 vectors were produced by pass 4. 41 vectors were produced by pass 5. 6 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.12D-15 Conv= 1.00D-12. Inverted reduced A of dimension 303 with in-core refinement. Isotropic polarizability for W= 0.000000 83.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19681 -19.12909 -14.34773 -10.31616 -10.24653 Alpha occ. eigenvalues -- -10.19622 -10.19617 -10.18970 -10.18744 -10.17871 Alpha occ. eigenvalues -- -1.10007 -1.00574 -0.92871 -0.83945 -0.76249 Alpha occ. eigenvalues -- -0.73071 -0.65779 -0.61076 -0.58922 -0.53960 Alpha occ. eigenvalues -- -0.53031 -0.49288 -0.46946 -0.45815 -0.44297 Alpha occ. eigenvalues -- -0.43250 -0.42361 -0.39977 -0.38177 -0.36102 Alpha occ. eigenvalues -- -0.34650 -0.32220 -0.30880 -0.27316 -0.25256 Alpha occ. eigenvalues -- -0.20346 Alpha virt. eigenvalues -- -0.03639 0.01564 0.06541 0.07178 0.09140 Alpha virt. eigenvalues -- 0.10514 0.14755 0.16959 0.17752 0.18461 Alpha virt. eigenvalues -- 0.19754 0.24038 0.25475 0.28250 0.30502 Alpha virt. eigenvalues -- 0.33185 0.34640 0.38411 0.40705 0.49939 Alpha virt. eigenvalues -- 0.51263 0.52552 0.53202 0.55066 0.55636 Alpha virt. eigenvalues -- 0.57743 0.59537 0.59966 0.60688 0.61957 Alpha virt. eigenvalues -- 0.64127 0.64165 0.66289 0.66448 0.68923 Alpha virt. eigenvalues -- 0.70011 0.74498 0.74960 0.78821 0.81877 Alpha virt. eigenvalues -- 0.82606 0.83616 0.84757 0.87502 0.89357 Alpha virt. eigenvalues -- 0.89768 0.92251 0.92545 0.93761 0.96602 Alpha virt. eigenvalues -- 0.99455 1.02340 1.04512 1.06340 1.08560 Alpha virt. eigenvalues -- 1.10744 1.15995 1.17692 1.24281 1.26847 Alpha virt. eigenvalues -- 1.28347 1.29253 1.36264 1.37487 1.37599 Alpha virt. eigenvalues -- 1.40789 1.44776 1.45548 1.48302 1.50198 Alpha virt. eigenvalues -- 1.50471 1.59008 1.64742 1.67011 1.69448 Alpha virt. eigenvalues -- 1.69701 1.75104 1.77150 1.77213 1.81775 Alpha virt. eigenvalues -- 1.85687 1.87512 1.88219 1.91531 1.95895 Alpha virt. eigenvalues -- 1.97002 1.99257 2.01685 2.02494 2.05830 Alpha virt. eigenvalues -- 2.12375 2.14190 2.18633 2.24164 2.25680 Alpha virt. eigenvalues -- 2.26845 2.31213 2.32075 2.35131 2.36443 Alpha virt. eigenvalues -- 2.43999 2.46889 2.52498 2.57150 2.62081 Alpha virt. eigenvalues -- 2.63446 2.64693 2.68387 2.71243 2.75072 Alpha virt. eigenvalues -- 2.76933 2.85914 2.86168 2.93673 3.00004 Alpha virt. eigenvalues -- 3.09724 3.23714 3.42798 3.84066 3.92537 Alpha virt. eigenvalues -- 4.07737 4.10650 4.13201 4.26302 4.33672 Alpha virt. eigenvalues -- 4.39128 4.49323 4.75531 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.19681 -19.12909 -14.34773 -10.31616 -10.24653 1 1 C 1S -0.00003 0.00000 0.00000 0.00109 0.00410 2 2S -0.00006 0.00003 0.00003 -0.00035 -0.00051 3 2PX -0.00002 -0.00004 -0.00002 0.00036 -0.00035 4 2PY -0.00004 0.00012 0.00000 -0.00005 -0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00268 -0.00052 0.00054 0.00672 0.01150 7 3PX -0.00019 0.00131 0.00088 -0.00426 0.00938 8 3PY 0.00201 -0.00375 0.00007 0.00193 0.00383 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00005 0.00001 0.00000 -0.00044 -0.00030 11 4YY -0.00004 -0.00003 -0.00006 -0.00029 -0.00040 12 4ZZ -0.00004 -0.00001 -0.00001 -0.00022 -0.00028 13 4XY 0.00003 -0.00012 0.00002 0.00004 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 0.00001 0.00000 -0.00003 0.00007 17 2S 0.00001 0.00006 0.00002 -0.00018 0.00020 18 2PX -0.00006 0.00003 0.00000 0.00009 0.00003 19 2PY 0.00001 -0.00001 -0.00001 0.00005 -0.00009 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00094 -0.00199 -0.00057 0.00044 -0.00645 22 3PX 0.00059 0.00084 -0.00019 -0.00173 -0.00275 23 3PY 0.00022 -0.00174 -0.00031 0.00071 -0.00359 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00004 0.00002 0.00001 -0.00002 0.00007 26 4YY 0.00001 -0.00009 -0.00001 0.00014 0.00002 27 4ZZ 0.00002 0.00002 0.00000 -0.00008 0.00005 28 4XY 0.00000 0.00005 -0.00001 -0.00005 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00001 0.00000 0.00000 -0.00004 -0.00012 32 2S 0.00006 0.00001 -0.00001 -0.00017 -0.00035 33 2PX 0.00002 -0.00003 0.00000 0.00002 0.00000 34 2PY -0.00001 -0.00002 0.00000 0.00000 -0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00099 -0.00003 0.00042 0.00200 0.00639 37 3PX 0.00036 0.00035 -0.00013 -0.00115 -0.00205 38 3PY -0.00022 0.00069 0.00017 0.00042 0.00303 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00002 -0.00001 0.00000 0.00003 0.00001 41 4YY 0.00000 0.00001 0.00000 -0.00001 -0.00001 42 4ZZ 0.00001 0.00001 0.00000 -0.00007 -0.00012 43 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00003 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00001 0.00000 0.00000 0.00001 0.00008 47 2S -0.00005 0.00000 0.00001 0.00003 0.00021 48 2PX 0.00003 0.00000 0.00000 0.00002 0.00006 49 2PY -0.00001 0.00003 0.00000 -0.00001 -0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00005 -0.00010 -0.00049 -0.00110 -0.00701 52 3PX -0.00039 -0.00009 0.00026 0.00088 0.00390 53 3PY -0.00021 0.00041 -0.00002 -0.00019 -0.00004 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 -0.00001 -0.00001 0.00005 56 4YY 0.00000 0.00000 0.00002 0.00000 0.00004 57 4ZZ -0.00002 0.00000 0.00000 -0.00001 0.00005 58 4XY 0.00000 -0.00002 0.00000 0.00001 -0.00003 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00001 -0.00001 -0.00005 0.00371 62 2S 0.00006 0.00006 0.00003 -0.00023 -0.00059 63 2PX 0.00001 0.00001 0.00002 0.00000 0.00025 64 2PY 0.00001 -0.00002 0.00000 0.00003 0.00009 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00094 -0.00034 0.00053 0.00196 0.01160 67 3PX 0.00059 -0.00005 -0.00020 -0.00085 -0.00431 68 3PY -0.00053 0.00050 -0.00052 -0.00106 -0.00563 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00004 -0.00002 -0.00006 0.00005 -0.00041 71 4YY 0.00001 0.00000 -0.00003 -0.00001 -0.00026 72 4ZZ 0.00002 0.00002 -0.00002 -0.00009 -0.00030 73 4XY 0.00003 0.00000 0.00005 0.00001 0.00012 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00002 0.00000 0.00005 -0.00002 0.99293 77 2S 0.00000 -0.00005 0.00027 0.00002 0.04947 78 2PX -0.00007 -0.00009 -0.00013 0.00015 -0.00020 79 2PY 0.00004 -0.00004 0.00026 0.00003 0.00032 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00013 0.00196 -0.00108 -0.00240 -0.02135 82 3PX 0.00105 -0.00072 -0.00025 -0.00017 -0.00453 83 3PY 0.00218 -0.00088 0.00071 0.00043 0.01082 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00011 0.00007 0.00006 -0.00011 -0.00900 86 4YY 0.00005 0.00005 0.00009 0.00008 -0.00872 87 4ZZ 0.00002 0.00002 0.00000 -0.00005 -0.00931 88 4XY -0.00009 0.00005 -0.00004 -0.00003 -0.00027 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00003 -0.00003 0.00000 0.99298 -0.00001 92 2S 0.00041 0.00035 -0.00002 0.04834 -0.00021 93 2PX -0.00022 -0.00001 0.00000 -0.00084 0.00010 94 2PY 0.00030 0.00008 0.00001 0.00017 -0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00215 -0.00290 0.00059 -0.00860 0.00370 97 3PX -0.00006 0.00231 0.00021 -0.00668 0.00208 98 3PY -0.00363 0.00528 0.00007 -0.00311 -0.00020 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00007 -0.00026 0.00001 -0.00870 0.00011 101 4YY 0.00017 -0.00074 0.00004 -0.00811 0.00001 102 4ZZ 0.00002 -0.00010 0.00000 -0.00946 -0.00006 103 4XY -0.00007 -0.00042 0.00001 0.00015 -0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00001 0.99265 0.00000 -0.00004 -0.00002 107 2S 0.00034 0.02528 0.00000 0.00084 -0.00009 108 2PX 0.00004 0.00051 0.00000 -0.00005 0.00000 109 2PY -0.00002 0.00104 -0.00001 0.00004 -0.00002 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00221 0.01665 -0.00004 -0.00570 0.00026 112 3PX -0.00053 0.00118 -0.00003 -0.00037 -0.00011 113 3PY -0.00033 0.00194 -0.00002 -0.00269 0.00012 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00015 -0.00829 0.00000 0.00058 -0.00005 116 4YY 0.00008 -0.00797 -0.00001 -0.00003 -0.00005 117 4ZZ 0.00018 -0.00844 0.00000 0.00068 -0.00010 118 4XY -0.00003 0.00030 -0.00001 -0.00013 -0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.99264 0.00011 0.00000 -0.00001 -0.00003 122 2S 0.02561 0.00021 0.00002 0.00038 -0.00011 123 2PX -0.00053 0.00005 0.00002 -0.00012 -0.00005 124 2PY -0.00085 0.00002 0.00000 -0.00002 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.01418 -0.00142 -0.00008 -0.00097 0.00052 127 3PX 0.00121 -0.00071 -0.00009 0.00034 0.00013 128 3PY -0.00035 0.00004 0.00007 0.00189 -0.00004 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00839 0.00011 -0.00001 0.00003 -0.00011 131 4YY -0.00842 0.00006 0.00001 -0.00060 -0.00008 132 4ZZ -0.00837 0.00008 0.00002 0.00046 -0.00012 133 4XY -0.00003 0.00001 0.00000 0.00038 0.00002 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00053 -0.00002 -0.00001 0.00030 0.00003 137 2S -0.00105 -0.00009 0.00000 -0.00004 0.00018 138 11 H 1S 0.00001 0.00004 0.00000 -0.00001 0.00009 139 2S -0.00006 0.00015 0.00004 0.00029 0.00086 140 12 H 1S 0.00005 0.00007 -0.00001 -0.00011 -0.00014 141 2S 0.00004 -0.00061 -0.00009 -0.00002 -0.00112 142 13 H 1S 0.00004 -0.00002 0.00002 0.00003 0.00015 143 2S 0.00017 -0.00013 0.00022 0.00041 0.00184 144 14 H 1S 0.00004 0.00001 0.00000 -0.00005 -0.00010 145 2S 0.00014 0.00003 -0.00006 -0.00018 -0.00075 146 15 N 1S 0.00002 0.00001 0.99261 -0.00003 -0.00008 147 2S 0.00007 0.00002 0.03489 -0.00010 0.00034 148 2PX 0.00001 -0.00002 0.00012 0.00004 -0.00013 149 2PY -0.00010 -0.00001 0.00000 0.00004 0.00026 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00040 -0.00014 0.00407 0.00071 -0.00366 152 3PX -0.00105 0.00018 -0.00028 -0.00020 -0.00141 153 3PY 0.00085 0.00016 0.00020 -0.00014 0.00202 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00007 0.00000 -0.00838 -0.00003 -0.00012 156 4YY -0.00005 0.00002 -0.00843 -0.00011 -0.00056 157 4ZZ 0.00007 0.00002 -0.00843 -0.00010 0.00023 158 4XY 0.00006 0.00001 0.00004 -0.00002 0.00040 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00009 0.00006 0.00032 -0.00009 0.00005 162 2S -0.00146 0.00005 -0.00074 -0.00044 -0.00060 163 17 H 1S -0.00004 -0.00003 0.00032 0.00001 0.00012 164 2S -0.00011 -0.00004 -0.00058 0.00003 -0.00038 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19622 -10.19617 -10.18970 -10.18744 -10.17871 1 1 C 1S 0.99032 0.05955 -0.03796 0.00004 0.00047 2 2S 0.04987 0.00283 -0.00251 0.00008 0.00017 3 2PX -0.00015 -0.00010 -0.00028 -0.00001 0.00001 4 2PY 0.00015 0.00002 0.00027 0.00000 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02081 0.00142 0.00970 -0.00387 -0.00456 7 3PX -0.00073 0.00306 0.00558 -0.00240 -0.00332 8 3PY -0.00144 -0.00074 -0.00040 -0.00027 0.00126 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00915 -0.00056 0.00006 0.00004 0.00004 11 4YY -0.00911 -0.00053 -0.00009 0.00007 0.00006 12 4ZZ -0.00937 -0.00063 0.00015 0.00003 0.00004 13 4XY 0.00005 -0.00001 0.00009 0.00003 -0.00001 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.03742 0.00298 0.99173 0.00162 -0.02750 17 2S 0.00138 0.00024 0.04979 -0.00015 -0.00212 18 2PX 0.00014 -0.00003 0.00006 0.00000 -0.00039 19 2PY -0.00030 -0.00003 0.00034 -0.00004 -0.00004 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00585 -0.00449 -0.01964 0.00380 0.01121 22 3PX 0.00012 -0.00117 -0.00253 0.00134 0.00359 23 3PY 0.00292 -0.00220 -0.00467 0.00194 0.00359 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00067 0.00003 -0.00908 -0.00001 -0.00015 26 4YY -0.00071 -0.00003 -0.00929 -0.00003 0.00003 27 4ZZ -0.00053 0.00000 -0.00950 -0.00010 0.00004 28 4XY 0.00011 0.00004 -0.00008 -0.00001 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00024 0.01443 0.02698 -0.00098 0.99235 32 2S 0.00009 0.00006 0.00067 0.00010 0.04996 33 2PX 0.00003 -0.00010 0.00035 -0.00002 -0.00013 34 2PY 0.00003 -0.00031 -0.00006 -0.00004 0.00028 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00296 0.00874 0.00875 -0.00480 -0.02074 37 3PX 0.00087 -0.00095 -0.00353 0.00142 0.00307 38 3PY -0.00174 0.00443 0.00296 -0.00234 -0.00499 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00010 -0.00044 -0.00070 0.00004 -0.00917 41 4YY 0.00005 -0.00048 -0.00048 0.00011 -0.00925 42 4ZZ 0.00004 -0.00036 -0.00048 0.00006 -0.00950 43 4XY 0.00000 -0.00014 -0.00006 0.00001 0.00007 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.05964 0.99033 -0.00101 -0.03450 -0.01489 47 2S -0.00314 0.04961 0.00005 -0.00243 -0.00140 48 2PX 0.00002 -0.00021 0.00004 0.00024 0.00021 49 2PY -0.00002 0.00004 0.00005 -0.00025 0.00026 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00386 -0.01923 -0.00454 0.00978 0.00993 52 3PX -0.00165 0.00495 0.00243 -0.00460 -0.00466 53 3PY 0.00017 0.00018 -0.00011 0.00133 -0.00175 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00055 -0.00926 0.00008 0.00009 -0.00011 56 4YY 0.00055 -0.00910 0.00004 -0.00009 -0.00032 57 4ZZ 0.00051 -0.00949 0.00005 0.00011 -0.00008 58 4XY 0.00001 -0.00002 0.00004 0.00006 -0.00009 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00212 0.03393 -0.00171 0.99221 0.00061 62 2S -0.00008 0.00098 -0.00032 0.04994 0.00020 63 2PX 0.00000 -0.00017 0.00001 -0.00021 -0.00001 64 2PY -0.00003 0.00034 0.00004 -0.00018 0.00003 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00181 0.00931 0.00377 -0.02022 -0.00543 67 3PX -0.00011 -0.00109 -0.00087 0.00277 0.00169 68 3PY 0.00188 -0.00417 -0.00242 0.00445 0.00253 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00016 -0.00062 0.00001 -0.00920 0.00003 71 4YY 0.00008 -0.00065 0.00001 -0.00925 0.00008 72 4ZZ 0.00005 -0.00055 -0.00007 -0.00952 0.00005 73 4XY 0.00000 0.00012 -0.00001 -0.00011 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00452 -0.00041 0.00020 -0.00418 0.00000 77 2S -0.00073 0.00008 0.00018 -0.00084 -0.00023 78 2PX 0.00022 0.00001 0.00000 -0.00037 -0.00003 79 2PY 0.00032 0.00004 0.00001 0.00001 0.00004 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00742 -0.00366 -0.00510 0.00909 0.00342 82 3PX -0.00214 -0.00246 -0.00076 0.00405 0.00247 83 3PY -0.00360 0.00144 0.00329 -0.00292 -0.00239 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00029 0.00004 0.00006 -0.00047 -0.00002 86 4YY -0.00043 -0.00002 0.00007 -0.00025 -0.00005 87 4ZZ -0.00016 0.00003 0.00005 -0.00020 -0.00008 88 4XY -0.00011 0.00000 0.00002 -0.00005 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00143 -0.00009 0.00004 -0.00002 -0.00001 92 2S -0.00039 -0.00006 -0.00015 -0.00008 -0.00005 93 2PX -0.00031 0.00002 0.00005 -0.00002 -0.00002 94 2PY -0.00003 0.00000 0.00000 -0.00001 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00506 0.00164 0.00153 -0.00057 -0.00083 97 3PX 0.00242 0.00079 0.00103 0.00007 -0.00011 98 3PY 0.00088 0.00047 -0.00050 0.00016 -0.00073 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00060 -0.00002 0.00011 -0.00003 -0.00001 101 4YY -0.00023 0.00001 0.00002 -0.00005 -0.00005 102 4ZZ -0.00018 -0.00002 -0.00003 -0.00004 -0.00002 103 4XY -0.00004 0.00001 0.00000 0.00000 -0.00003 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00001 -0.00001 0.00001 -0.00001 0.00000 107 2S -0.00002 -0.00003 0.00004 -0.00005 0.00000 108 2PX 0.00004 0.00001 0.00001 0.00000 -0.00002 109 2PY 0.00002 -0.00001 -0.00002 0.00000 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S -0.00002 0.00021 -0.00036 0.00035 -0.00018 112 3PX -0.00030 -0.00007 -0.00021 0.00003 0.00003 113 3PY 0.00008 0.00004 0.00005 0.00011 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00004 -0.00002 0.00002 -0.00004 0.00001 116 4YY 0.00011 -0.00002 0.00003 -0.00001 0.00002 117 4ZZ -0.00004 -0.00001 0.00001 -0.00004 -0.00003 118 4XY -0.00001 -0.00001 -0.00001 0.00001 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00003 0.00001 -0.00003 -0.00001 -0.00001 122 2S 0.00007 0.00004 -0.00014 -0.00004 -0.00006 123 2PX -0.00001 0.00000 -0.00003 -0.00002 0.00000 124 2PY 0.00001 0.00001 0.00002 0.00000 0.00001 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00090 -0.00033 0.00078 0.00015 0.00048 127 3PX -0.00020 -0.00007 0.00022 0.00008 0.00004 128 3PY 0.00007 0.00001 -0.00019 -0.00003 -0.00013 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00012 0.00003 -0.00007 -0.00003 -0.00004 131 4YY 0.00014 0.00004 -0.00009 -0.00001 -0.00003 132 4ZZ 0.00002 0.00002 -0.00010 -0.00005 -0.00003 133 4XY 0.00001 0.00001 -0.00002 0.00000 -0.00001 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00002 0.00001 0.00000 0.00001 -0.00003 137 2S 0.00015 0.00005 0.00010 0.00003 0.00001 138 11 H 1S -0.00007 0.00004 0.00004 -0.00007 -0.00050 139 2S -0.00042 0.00090 0.00093 -0.00054 0.00064 140 12 H 1S -0.00002 -0.00007 -0.00047 0.00007 0.00007 141 2S 0.00050 -0.00045 0.00074 0.00059 0.00081 142 13 H 1S -0.00008 0.00001 0.00009 -0.00046 -0.00008 143 2S -0.00034 0.00082 0.00064 0.00084 -0.00060 144 14 H 1S 0.00005 -0.00048 -0.00006 0.00008 0.00006 145 2S 0.00025 0.00088 -0.00042 0.00085 0.00090 146 15 N 1S 0.00002 0.00000 0.00000 -0.00001 -0.00002 147 2S 0.00000 -0.00001 0.00000 -0.00013 -0.00009 148 2PX -0.00001 -0.00003 0.00001 0.00002 0.00001 149 2PY 0.00000 0.00000 0.00002 -0.00001 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00046 -0.00056 -0.00073 0.00104 0.00138 152 3PX 0.00045 0.00044 -0.00034 -0.00013 0.00002 153 3PY 0.00039 0.00022 0.00000 -0.00041 -0.00052 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00010 0.00002 -0.00002 0.00005 -0.00004 156 4YY 0.00008 0.00000 0.00002 0.00004 -0.00001 157 4ZZ 0.00000 -0.00003 -0.00002 -0.00006 -0.00003 158 4XY -0.00002 -0.00003 0.00000 -0.00002 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00005 0.00007 -0.00004 -0.00006 -0.00005 162 2S 0.00025 0.00017 -0.00011 0.00000 0.00002 163 17 H 1S -0.00004 -0.00006 0.00004 0.00000 0.00001 164 2S -0.00005 -0.00005 0.00004 0.00010 0.00009 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -1.10007 -1.00574 -0.92871 -0.83945 -0.76249 1 1 C 1S -0.01728 -0.00834 -0.04363 -0.08801 -0.12868 2 2S 0.03107 0.01692 0.08402 0.17028 0.25465 3 2PX -0.02421 -0.00969 0.01805 0.04572 -0.03218 4 2PY -0.00085 -0.01561 0.03418 -0.02356 -0.02456 5 2PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 6 3S 0.01087 -0.01459 0.01580 0.10446 0.19515 7 3PX -0.01922 -0.00429 -0.04459 0.02235 -0.00890 8 3PY 0.00748 -0.04794 0.00545 0.00313 0.00510 9 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 10 4XX 0.00700 0.00271 -0.00111 0.00206 0.00078 11 4YY -0.00054 -0.00001 0.00508 0.00126 0.00045 12 4ZZ -0.00208 -0.00076 -0.00493 -0.00946 -0.01231 13 4XY 0.00052 0.00339 0.00241 -0.00171 -0.00185 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00381 -0.00641 -0.01851 -0.09951 -0.06615 17 2S 0.00739 0.01160 0.03426 0.19090 0.13040 18 2PX -0.00564 -0.00586 0.00018 0.02941 -0.07369 19 2PY 0.00310 0.00237 0.01775 0.05072 0.04649 20 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 3S 0.02111 -0.01951 0.05017 0.12233 0.09798 22 3PX 0.01620 -0.00673 0.00327 0.00161 -0.01413 23 3PY 0.00710 -0.00594 0.01525 0.00380 -0.00133 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00108 0.00070 0.00028 0.00413 -0.00213 26 4YY 0.00013 0.00027 0.00185 0.00220 0.00557 27 4ZZ -0.00025 -0.00089 -0.00229 -0.01127 -0.00666 28 4XY -0.00026 -0.00015 -0.00066 0.00000 -0.00533 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00040 -0.00116 -0.01336 -0.09792 0.03889 32 2S 0.00216 0.00126 0.02644 0.18694 -0.07491 33 2PX -0.00038 -0.00182 -0.00665 -0.03410 -0.06061 34 2PY 0.00022 -0.00007 0.01099 0.05266 -0.05169 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 36 3S -0.02008 0.00959 0.00070 0.11727 -0.05753 37 3PX 0.01011 -0.00673 0.00814 -0.00369 -0.00941 38 3PY -0.00423 0.00151 -0.00863 0.00514 -0.00640 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00038 0.00044 0.00047 0.00308 0.00507 41 4YY 0.00004 -0.00016 0.00075 0.00306 -0.00698 42 4ZZ 0.00016 -0.00030 -0.00135 -0.01092 0.00413 43 4XY -0.00001 -0.00007 -0.00022 -0.00010 -0.00388 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00040 -0.00030 -0.01866 -0.09571 0.11140 47 2S 0.00032 0.00032 0.03462 0.18425 -0.21918 48 2PX -0.00034 -0.00032 -0.01643 -0.05747 0.02757 49 2PY 0.00003 0.00030 0.00812 -0.00633 -0.02949 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00785 0.00520 0.05641 0.11398 -0.16620 52 3PX -0.00725 -0.00331 -0.01341 -0.00584 -0.00417 53 3PY 0.00050 -0.00121 0.01224 -0.00461 -0.00870 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00002 0.00005 0.00088 0.00290 -0.00125 56 4YY 0.00008 0.00001 0.00109 0.00275 -0.00252 57 4ZZ -0.00010 -0.00007 -0.00226 -0.01077 0.01132 58 4XY -0.00002 -0.00010 -0.00117 0.00102 0.00254 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00072 0.00069 -0.04476 -0.07614 0.09476 62 2S 0.00256 0.00048 0.08642 0.14485 -0.18500 63 2PX -0.00096 0.00145 -0.04209 -0.00470 -0.03851 64 2PY -0.00009 -0.00085 0.00160 -0.06129 0.04314 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S -0.01783 -0.01877 0.01373 0.09753 -0.13250 67 3PX 0.00784 0.01076 -0.00765 0.00386 -0.00327 68 3PY 0.00571 0.00888 0.04092 -0.01202 -0.00898 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00015 -0.00077 0.00587 0.00020 0.00216 71 4YY -0.00004 0.00019 -0.00071 0.00403 -0.00571 72 4ZZ 0.00010 0.00036 -0.00500 -0.00858 0.00950 73 4XY -0.00002 -0.00014 -0.00159 0.00008 0.00383 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00568 0.00349 -0.11753 -0.03818 -0.01306 77 2S 0.01058 -0.00755 0.23273 0.07485 0.02728 78 2PX -0.00650 0.00159 -0.04267 0.05290 -0.10109 79 2PY -0.00130 -0.00463 0.08667 -0.10654 -0.07190 80 2PZ 0.00000 0.00000 0.00001 -0.00001 -0.00002 81 3S 0.00753 0.03902 0.09888 0.04570 0.01770 82 3PX 0.01829 0.00920 0.02967 0.00886 -0.01550 83 3PY -0.01030 -0.02289 -0.07352 -0.00898 0.00247 84 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 85 4XX 0.00078 0.00056 -0.00228 0.00388 -0.00520 86 4YY 0.00002 -0.00050 0.00853 -0.00307 0.00569 87 4ZZ -0.00072 0.00065 -0.01571 -0.00385 -0.00122 88 4XY 0.00024 0.00086 -0.00851 0.00652 0.00621 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.11303 -0.06044 -0.00453 -0.01500 -0.05232 92 2S 0.22121 0.12053 0.00979 0.03031 0.11161 93 2PX -0.09511 -0.03586 0.02784 0.05586 0.13620 94 2PY 0.00620 -0.22497 -0.00022 0.02301 0.05640 95 2PZ 0.00000 -0.00003 0.00000 0.00001 0.00002 96 3S 0.03496 0.02624 -0.01771 0.03155 0.06500 97 3PX 0.02102 0.00983 -0.00985 0.01859 0.02434 98 3PY -0.01049 0.05910 0.00475 -0.00110 0.00403 99 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 100 4XX -0.00564 -0.00852 0.00141 0.00478 0.00593 101 4YY 0.01269 0.00357 -0.00121 -0.00339 -0.00654 102 4ZZ -0.01989 -0.01093 -0.00017 -0.00127 -0.00429 103 4XY -0.00370 0.02988 0.00227 -0.00153 -0.00146 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.09699 -0.17186 0.00182 0.01884 0.03404 107 2S 0.20951 0.36599 -0.00478 -0.04189 -0.07681 108 2PX 0.03497 0.07091 0.00302 0.00523 0.02276 109 2PY 0.08789 0.11314 -0.00316 -0.01091 -0.01320 110 2PZ 0.00001 0.00001 0.00000 0.00000 0.00000 111 3S 0.18797 0.39073 0.00054 -0.04385 -0.08204 112 3PX 0.00594 0.03193 0.00393 0.00109 0.01304 113 3PY 0.03597 0.04450 -0.00016 -0.00281 -0.00123 114 3PZ 0.00001 0.00001 0.00000 0.00000 0.00000 115 4XX -0.00417 -0.00586 0.00023 0.00128 0.00303 116 4YY 0.00748 0.00025 -0.00072 -0.00044 -0.00040 117 4ZZ -0.00433 -0.00922 -0.00013 0.00036 0.00019 118 4XY 0.00507 0.00878 0.00052 0.00019 0.00252 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.16629 0.12495 0.01605 0.00319 0.01578 122 2S 0.36586 -0.27508 -0.03749 -0.00697 -0.03899 123 2PX -0.01654 0.02766 0.01977 0.01418 0.08347 124 2PY -0.10326 0.03829 0.01406 -0.00402 -0.00699 125 2PZ -0.00002 0.00001 0.00000 0.00000 0.00000 126 3S 0.36356 -0.30698 -0.03660 -0.00806 -0.03737 127 3PX -0.00471 0.00547 0.01002 0.00412 0.04145 128 3PY -0.05614 0.01627 0.01039 -0.00548 -0.00417 129 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 130 4XX 0.01135 -0.00981 -0.00090 -0.00036 -0.00302 131 4YY 0.00922 0.00537 -0.00024 -0.00018 0.00001 132 4ZZ -0.00963 0.00658 0.00041 0.00024 -0.00044 133 4XY -0.00003 -0.00414 -0.00027 -0.00192 -0.00667 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.09732 -0.07681 -0.01760 -0.00793 -0.04591 137 2S -0.00168 0.00267 -0.00164 -0.00141 -0.01144 138 11 H 1S 0.00019 0.00034 0.00313 0.03739 -0.02019 139 2S -0.00198 0.00113 -0.00403 0.00392 -0.00385 140 12 H 1S 0.00339 0.00504 0.00545 0.03866 0.04022 141 2S 0.00474 0.00306 0.00222 0.00133 0.00152 142 13 H 1S 0.00024 -0.00053 0.01770 0.02683 -0.05458 143 2S -0.00221 -0.00391 -0.00631 0.00102 -0.00981 144 14 H 1S 0.00040 0.00015 0.00521 0.03800 -0.06215 145 2S 0.00188 0.00085 0.00081 0.00487 -0.01031 146 15 N 1S -0.00592 0.00788 -0.17488 0.07760 0.01247 147 2S 0.01072 -0.01590 0.35705 -0.16394 -0.02580 148 2PX -0.00249 0.00217 0.02960 0.00697 -0.02492 149 2PY -0.00356 0.00230 -0.04520 -0.01928 -0.02868 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 151 3S 0.01925 -0.00817 0.41220 -0.17437 -0.03624 152 3PX 0.00107 0.00448 0.02065 0.00564 -0.01354 153 3PY -0.00814 0.00094 -0.03282 -0.01301 -0.00820 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00003 -0.00057 0.00890 -0.00526 -0.00196 156 4YY 0.00075 0.00002 0.00870 -0.00111 0.00144 157 4ZZ -0.00083 0.00108 -0.01865 0.00672 0.00134 158 4XY 0.00055 -0.00051 -0.00021 -0.00348 0.00023 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00798 -0.00915 0.09433 -0.05482 0.00096 162 2S 0.00585 -0.00151 -0.00320 0.00061 -0.00261 163 17 H 1S 0.00185 -0.00395 0.09939 -0.05749 -0.02511 164 2S 0.00114 -0.00028 0.00401 -0.00380 -0.00575 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.73071 -0.65779 -0.61076 -0.58922 -0.53960 1 1 C 1S 0.03739 -0.01732 -0.01620 0.06688 -0.02919 2 2S -0.07486 0.03667 0.03315 -0.14068 0.06117 3 2PX 0.01018 -0.16976 -0.03332 -0.07779 -0.13456 4 2PY -0.09548 0.02192 -0.20645 -0.03166 -0.07411 5 2PZ -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 6 3S -0.05557 0.03504 0.03604 -0.09709 0.08022 7 3PX 0.00636 -0.02639 0.01612 0.02172 -0.04483 8 3PY -0.01870 0.01255 -0.02238 -0.00760 0.01968 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00067 0.00727 0.00109 0.00870 -0.00133 11 4YY 0.00121 -0.00873 -0.00247 -0.00143 -0.00086 12 4ZZ 0.00344 -0.00138 -0.00121 0.00478 -0.00190 13 4XY -0.00944 0.00030 -0.00674 -0.00345 0.00273 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.09222 0.07337 -0.06836 -0.03078 0.02203 17 2S 0.18232 -0.14750 0.13975 0.06639 -0.04637 18 2PX 0.08365 -0.02598 -0.13495 0.09009 -0.10581 19 2PY -0.03073 0.00083 0.00922 -0.10855 -0.01237 20 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 21 3S 0.13972 -0.12269 0.11804 0.04761 -0.01375 22 3PX 0.00741 0.00160 -0.05676 0.02925 -0.04413 23 3PY -0.01174 0.00522 -0.02064 -0.05283 -0.00446 24 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 25 4XX 0.00681 0.00344 -0.00467 0.00527 0.00359 26 4YY -0.00487 -0.00191 0.00331 -0.00633 -0.00005 27 4ZZ -0.00899 0.00678 -0.00597 -0.00169 0.00180 28 4XY 0.00390 -0.00265 -0.00026 0.00394 -0.00437 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.12131 -0.00249 0.08186 -0.04668 -0.00947 32 2S 0.23864 0.00520 -0.16715 0.09657 0.02077 33 2PX -0.04519 0.11501 -0.07338 -0.07264 0.14299 34 2PY -0.00477 0.05630 -0.00009 -0.09896 -0.01230 35 2PZ 0.00000 0.00002 -0.00001 -0.00002 0.00001 36 3S 0.17894 0.01177 -0.12202 0.07722 0.03150 37 3PX 0.00125 0.02305 -0.03405 -0.00037 0.04213 38 3PY -0.01301 0.01670 0.02185 -0.03327 -0.01021 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00453 -0.00595 0.00522 0.00199 -0.00151 41 4YY -0.00158 0.00682 -0.00284 -0.00366 0.00310 42 4ZZ -0.01167 -0.00014 0.00674 -0.00345 -0.00022 43 4XY -0.00135 0.00508 0.00223 -0.00410 0.00272 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.01537 -0.09520 -0.00444 0.06411 -0.03248 47 2S 0.02968 0.19446 0.00797 -0.13345 0.06847 48 2PX 0.00144 0.03940 0.00810 -0.03367 0.12795 49 2PY -0.12066 -0.00504 0.16941 -0.00903 -0.09955 50 2PZ -0.00002 0.00000 0.00002 0.00000 0.00000 51 3S 0.02773 0.14204 0.01106 -0.09577 0.07434 52 3PX -0.00148 0.03691 0.00288 -0.03232 0.04981 53 3PY -0.01812 -0.00256 0.04729 0.01085 -0.02484 54 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 55 4XX -0.00012 0.00084 0.00000 -0.00325 0.00199 56 4YY 0.00104 -0.00171 -0.00030 0.00691 -0.00114 57 4ZZ -0.00165 -0.00820 -0.00061 0.00522 -0.00212 58 4XY 0.01061 0.00076 -0.00774 0.00026 0.00356 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.10025 0.01127 -0.07582 -0.04333 0.03774 62 2S -0.19771 -0.02292 0.15459 0.08911 -0.07625 63 2PX 0.05825 0.12270 0.10586 -0.07121 0.00276 64 2PY -0.01139 -0.06258 0.01534 0.12207 0.07669 65 2PZ 0.00000 0.00000 0.00001 0.00001 0.00001 66 3S -0.15177 -0.00207 0.12485 0.08557 -0.08300 67 3PX 0.00022 0.02228 0.02684 -0.03276 0.00056 68 3PY -0.01200 -0.02962 0.02359 0.05532 0.02104 69 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 70 4XX -0.00537 -0.00558 -0.00663 0.00113 0.00376 71 4YY 0.00279 0.00597 0.00432 -0.00179 -0.00008 72 4ZZ 0.00964 0.00124 -0.00615 -0.00359 0.00318 73 4XY -0.00322 -0.00530 0.00131 0.00382 -0.00518 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.09462 0.06277 0.09018 -0.00540 -0.01131 77 2S -0.19589 -0.13321 -0.19507 0.01580 0.03177 78 2PX -0.07285 -0.07881 0.11973 0.13184 -0.04139 79 2PY 0.05772 -0.00876 0.01099 0.14545 0.16500 80 2PZ 0.00000 -0.00001 0.00001 0.00003 0.00002 81 3S -0.13791 -0.09812 -0.16393 -0.02822 -0.02740 82 3PX -0.01663 -0.02702 0.03278 0.00904 0.01859 83 3PY 0.01333 0.02453 0.02042 0.04800 0.04573 84 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 85 4XX -0.00526 0.00490 0.00641 0.00248 -0.01055 86 4YY 0.00743 0.00062 0.00240 -0.00349 0.00874 87 4ZZ 0.00917 0.00597 0.00888 -0.00046 -0.00170 88 4XY -0.00652 -0.00011 0.00178 0.00092 0.00284 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.02000 -0.09203 -0.00966 -0.06160 -0.02415 92 2S -0.04379 0.20169 0.02069 0.13963 0.05759 93 2PX -0.02805 0.09523 0.07218 -0.07343 0.14681 94 2PY -0.02743 0.12194 -0.03437 0.13048 -0.08499 95 2PZ -0.00001 0.00002 0.00000 0.00002 0.00000 96 3S -0.02447 0.14589 0.03616 0.11867 0.03793 97 3PX -0.00706 0.03723 0.02695 0.00278 0.03312 98 3PY -0.00003 0.02236 -0.02786 0.00944 -0.04401 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00079 -0.00594 0.00343 -0.01099 0.00916 101 4YY 0.00115 -0.00192 -0.00470 0.00414 -0.01387 102 4ZZ 0.00184 -0.00896 -0.00004 -0.00736 0.00045 103 4XY -0.00177 -0.00254 -0.00591 -0.00858 -0.00023 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00615 0.03466 0.01753 0.02662 0.02833 107 2S 0.01265 -0.07766 -0.03821 -0.05683 -0.06135 108 2PX -0.00166 0.02672 0.04006 -0.00759 0.07956 109 2PY -0.00288 0.01999 -0.00724 0.05000 0.01572 110 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 111 3S 0.01842 -0.09280 -0.06545 -0.09285 -0.11137 112 3PX 0.00032 0.01519 0.01766 -0.00523 0.03873 113 3PY -0.00252 0.01664 -0.00604 0.02501 0.00504 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00030 0.00137 0.00423 -0.00125 0.00747 116 4YY -0.00085 0.00399 -0.00009 0.00784 0.00054 117 4ZZ -0.00058 0.00033 -0.00004 0.00086 -0.00006 118 4XY -0.00060 0.00414 0.00217 0.00063 0.00569 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.00727 0.02162 -0.00553 0.01386 0.00852 122 2S 0.01644 -0.05524 0.01028 -0.03280 -0.01953 123 2PX -0.03434 0.25350 -0.04731 0.24943 -0.22113 124 2PY 0.01709 -0.06197 0.02337 -0.15473 0.00138 125 2PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 126 3S 0.02051 -0.05514 0.03030 -0.03658 -0.02295 127 3PX -0.01556 0.13225 -0.02415 0.13223 -0.12190 128 3PY 0.01180 -0.02957 0.00795 -0.08788 -0.01354 129 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 130 4XX 0.00140 -0.01162 0.00210 -0.01489 0.01063 131 4YY -0.00086 0.00555 -0.00236 0.01076 -0.00423 132 4ZZ -0.00032 -0.00110 -0.00091 -0.00059 -0.00132 133 4XY 0.00343 -0.01539 0.00178 -0.01383 0.00637 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.01805 -0.12799 0.02198 -0.11723 0.10896 137 2S 0.00542 -0.04545 0.00829 -0.05668 0.04997 138 11 H 1S 0.07335 0.00650 -0.08100 0.05921 0.04914 139 2S 0.01315 0.00401 -0.02517 0.02180 0.02652 140 12 H 1S 0.05479 -0.04851 0.07812 0.04466 0.01120 141 2S 0.00920 -0.01447 0.01583 0.00853 -0.00174 142 13 H 1S -0.06037 -0.00607 0.09188 0.07051 0.00183 143 2S -0.00800 0.00386 0.04134 0.03242 0.01009 144 14 H 1S 0.00951 0.08642 0.00890 -0.06860 0.09088 145 2S 0.00312 0.02258 0.00397 -0.02417 0.04770 146 15 N 1S -0.06386 -0.01762 -0.02513 0.01141 0.00239 147 2S 0.13763 0.04030 0.05609 -0.02408 -0.00441 148 2PX -0.05588 -0.08569 -0.01220 0.17357 0.30127 149 2PY 0.08586 0.04432 0.21914 0.00578 -0.04911 150 2PZ 0.00001 0.00000 0.00003 0.00001 0.00002 151 3S 0.16195 0.03591 0.06831 -0.04474 -0.00473 152 3PX -0.02736 -0.04956 -0.00515 0.08855 0.15453 153 3PY 0.04132 0.02801 0.10218 0.00736 -0.02599 154 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 155 4XX 0.00521 0.00320 0.00627 -0.00164 -0.01085 156 4YY -0.00144 -0.00116 -0.00242 0.00086 0.00618 157 4ZZ -0.00484 -0.00055 -0.00140 0.00096 0.00022 158 4XY 0.00692 0.00509 0.00829 -0.00110 0.00005 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.07368 0.05769 0.03543 -0.09693 -0.17489 162 2S 0.00839 0.00630 0.01454 -0.03456 -0.07659 163 17 H 1S 0.06750 0.01238 0.11631 0.04095 0.06332 164 2S 0.01081 0.00276 0.04548 0.01729 0.02915 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.53031 -0.49288 -0.46946 -0.45815 -0.44297 1 1 C 1S -0.03287 -0.02239 -0.00258 -0.04373 0.00000 2 2S 0.06739 0.04903 0.00740 0.08651 0.00000 3 2PX 0.09063 -0.14332 0.04755 0.11467 -0.00001 4 2PY 0.01983 0.04782 -0.01070 0.16951 -0.00002 5 2PZ 0.00001 -0.00001 0.00001 0.00003 0.14557 6 3S 0.08219 0.04810 -0.02353 0.20790 0.00000 7 3PX 0.03923 0.07084 0.01270 -0.03713 0.00000 8 3PY 0.02801 0.00112 0.06818 0.03160 -0.00001 9 3PZ 0.00001 0.00001 0.00001 0.00000 0.06993 10 4XX 0.00408 0.00592 -0.00474 -0.00733 0.00000 11 4YY -0.00740 -0.00952 0.00296 0.00316 0.00000 12 4ZZ -0.00259 -0.00124 0.00008 -0.00319 0.00000 13 4XY 0.00220 0.00847 -0.00302 0.00255 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00663 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 16 2 C 1S 0.03891 0.06405 -0.01269 -0.00028 0.00000 17 2S -0.08200 -0.13226 0.02409 0.00033 0.00000 18 2PX 0.03456 0.05370 -0.06880 -0.00387 0.00000 19 2PY 0.15969 -0.01209 -0.00414 -0.05522 0.00000 20 2PZ 0.00002 0.00000 0.00000 -0.00001 0.06225 21 3S -0.07051 -0.21188 0.06916 0.01908 -0.00001 22 3PX 0.02850 -0.01389 -0.04306 0.05540 0.00000 23 3PY 0.06360 -0.02578 0.03734 -0.02274 -0.00001 24 3PZ 0.00001 0.00000 0.00000 0.00000 0.03333 25 4XX -0.00078 0.00924 -0.00289 -0.00597 0.00000 26 4YY 0.00038 -0.00478 0.00386 0.00688 0.00000 27 4ZZ 0.00250 0.00496 -0.00123 0.00022 0.00000 28 4XY -0.00375 -0.00771 0.00160 -0.00507 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00222 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00378 31 3 C 1S -0.00862 -0.06297 0.01893 0.00221 0.00000 32 2S 0.01927 0.12736 -0.03846 -0.00637 0.00000 33 2PX 0.02921 0.10274 0.03627 0.03843 0.00000 34 2PY 0.11420 -0.11945 0.03626 -0.24072 -0.00001 35 2PZ 0.00002 -0.00001 0.00001 -0.00003 0.03012 36 3S -0.01009 0.18770 -0.04075 -0.04431 0.00001 37 3PX 0.01521 0.01442 0.00650 0.03928 0.00000 38 3PY 0.02589 -0.03497 -0.00487 -0.07089 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.01230 40 4XX -0.00475 -0.00697 0.00188 0.00537 0.00000 41 4YY 0.00174 0.00479 -0.00066 -0.00137 0.00000 42 4ZZ -0.00080 -0.00506 0.00153 -0.00003 0.00000 43 4XY -0.00223 -0.00914 0.00417 -0.00559 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00173 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00114 46 4 C 1S 0.00234 0.05413 -0.01851 0.01848 0.00000 47 2S -0.00620 -0.11086 0.03839 -0.04308 0.00000 48 2PX -0.09955 -0.07428 0.07646 0.24166 -0.00001 49 2PY -0.09528 -0.06982 -0.04709 0.08017 0.00000 50 2PZ -0.00002 -0.00002 0.00000 0.00003 0.02568 51 3S -0.01073 -0.15403 0.05001 -0.05964 -0.00001 52 3PX -0.03958 -0.00591 0.03035 0.06671 0.00000 53 3PY -0.03146 -0.03037 -0.02114 0.01380 0.00000 54 3PZ -0.00001 0.00000 0.00000 0.00001 0.01376 55 4XX 0.00027 -0.00807 0.00463 0.00475 0.00000 56 4YY -0.00198 0.01133 -0.00472 0.00165 0.00000 57 4ZZ -0.00032 0.00452 -0.00142 0.00069 0.00000 58 4XY 0.00208 -0.00054 0.00130 -0.00218 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00170 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 61 5 C 1S 0.02835 -0.04700 0.02453 0.00023 0.00000 62 2S -0.05876 0.09279 -0.05245 -0.00088 0.00000 63 2PX -0.12052 -0.07366 -0.04621 0.10186 0.00000 64 2PY -0.08359 0.11197 0.00090 0.11954 0.00000 65 2PZ -0.00002 0.00001 0.00000 0.00002 0.04098 66 3S -0.06942 0.19496 -0.03973 -0.03123 0.00001 67 3PX -0.03881 -0.04953 -0.02415 0.07455 0.00000 68 3PY -0.04666 0.00443 -0.01277 0.01370 0.00000 69 3PZ -0.00001 0.00000 0.00000 0.00001 0.01895 70 4XX 0.00043 -0.00136 0.00417 0.00429 0.00000 71 4YY -0.00212 0.00040 -0.00234 -0.00168 0.00000 72 4ZZ 0.00179 -0.00400 0.00147 0.00014 0.00000 73 4XY 0.00199 0.01032 -0.00257 0.00839 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00262 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00095 76 6 C 1S 0.00614 0.01280 -0.00861 -0.01019 0.00000 77 2S -0.01437 -0.02588 0.02024 0.01809 0.00000 78 2PX 0.11579 0.13147 0.03071 -0.09041 -0.00001 79 2PY -0.16272 -0.10232 0.00538 -0.22118 -0.00001 80 2PZ -0.00001 0.00000 0.00001 -0.00004 0.09405 81 3S -0.01941 -0.05902 -0.03260 0.10479 -0.00001 82 3PX 0.03660 -0.05001 0.00461 0.00621 -0.00001 83 3PY -0.00658 0.05879 0.02156 -0.01829 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00000 0.04647 85 4XX -0.00684 0.01143 -0.00692 -0.00344 0.00000 86 4YY 0.00664 -0.00944 0.00458 0.00324 0.00000 87 4ZZ 0.00243 0.00346 -0.00056 0.00071 0.00000 88 4XY 0.00892 0.01118 0.00399 0.01496 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00265 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00208 91 7 C 1S -0.01712 -0.00552 0.07149 0.02289 0.00000 92 2S 0.04113 0.00731 -0.17295 -0.04945 0.00000 93 2PX -0.07258 0.23027 0.07596 -0.11133 -0.00002 94 2PY 0.02847 -0.08190 0.13919 0.09027 -0.00005 95 2PZ 0.00000 0.00000 0.00004 0.00001 0.33879 96 3S 0.03596 0.09875 -0.10905 -0.12403 0.00000 97 3PX -0.01469 0.11609 0.02391 -0.10083 0.00000 98 3PY -0.01513 0.01648 -0.01643 0.01021 -0.00003 99 3PZ 0.00000 0.00001 0.00001 -0.00001 0.16930 100 4XX 0.00320 -0.00014 -0.00544 0.00824 0.00000 101 4YY -0.00383 -0.00139 0.02075 -0.00288 0.00000 102 4ZZ -0.00247 0.00228 0.00642 0.00129 0.00000 103 4XY -0.00224 0.00947 -0.00321 0.00135 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00995 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 106 8 O 1S 0.01405 -0.01022 -0.08492 -0.01737 0.00000 107 2S -0.02661 0.01955 0.18654 0.03634 -0.00001 108 2PX -0.02665 0.09233 -0.11313 -0.13621 -0.00001 109 2PY 0.05992 -0.07529 -0.30699 -0.01732 -0.00001 110 2PZ 0.00001 -0.00001 -0.00003 -0.00001 0.26751 111 3S -0.06859 0.05697 0.31554 0.06764 -0.00002 112 3PX -0.02211 0.04963 -0.05837 -0.07124 -0.00001 113 3PY 0.02841 -0.03507 -0.16366 -0.00790 -0.00001 114 3PZ 0.00000 0.00000 -0.00001 0.00000 0.15283 115 4XX -0.00137 0.00531 -0.00399 -0.00676 0.00000 116 4YY 0.00708 -0.00948 -0.02092 -0.00021 0.00000 117 4ZZ 0.00120 -0.00047 0.00235 -0.00025 0.00000 118 4XY -0.00057 0.00487 -0.01132 -0.00730 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00889 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01904 121 9 O 1S 0.01657 -0.02285 -0.05675 0.02480 0.00000 122 2S -0.03502 0.04845 0.12435 -0.05092 0.00000 123 2PX -0.01075 -0.05912 0.23340 -0.04273 -0.00002 124 2PY -0.12545 0.23593 0.19821 -0.15768 -0.00007 125 2PZ -0.00002 0.00004 0.00005 -0.00003 0.35688 126 3S -0.05857 0.07919 0.23760 -0.11035 -0.00001 127 3PX -0.01016 -0.03764 0.14419 -0.01907 -0.00001 128 3PY -0.07905 0.14185 0.12616 -0.09271 -0.00005 129 3PZ -0.00001 0.00002 0.00003 -0.00002 0.24056 130 4XX -0.00292 0.00990 -0.00585 -0.00017 0.00000 131 4YY 0.00835 -0.01460 -0.01706 0.00969 0.00001 132 4ZZ -0.00032 0.00096 0.00184 -0.00002 -0.00001 133 4XY 0.00090 -0.00096 -0.01332 0.00511 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00126 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.02122 136 10 H 1S 0.01067 0.01388 -0.12070 0.03542 0.00000 137 2S 0.00098 0.01832 -0.05875 0.02093 0.00000 138 11 H 1S -0.03227 0.14466 -0.02724 0.12615 0.00000 139 2S -0.02387 0.09213 -0.02205 0.09922 0.00000 140 12 H 1S -0.11127 -0.06802 0.03802 0.02433 0.00000 141 2S -0.05666 -0.03670 0.05065 0.02782 -0.00001 142 13 H 1S -0.08737 0.08333 -0.03543 0.09388 0.00000 143 2S -0.03871 0.06277 -0.01417 0.08354 0.00000 144 14 H 1S -0.05304 -0.09618 0.06201 0.12150 0.00000 145 2S -0.02988 -0.06285 0.04140 0.10613 0.00000 146 15 N 1S -0.00561 0.01588 0.01263 0.00642 0.00000 147 2S 0.01316 -0.02998 -0.02767 -0.01326 0.00000 148 2PX 0.13556 -0.11570 0.17481 -0.03867 -0.00001 149 2PY 0.31208 0.15192 0.06900 0.15768 -0.00001 150 2PZ 0.00005 0.00001 0.00003 0.00002 0.06339 151 3S 0.00924 -0.12404 -0.05900 -0.04371 0.00000 152 3PX 0.06611 -0.05597 0.10352 -0.04538 -0.00001 153 3PY 0.15815 0.09787 0.02595 0.08947 -0.00001 154 3PZ 0.00003 0.00001 0.00001 0.00001 0.04593 155 4XX -0.00142 0.00908 -0.00489 -0.00114 0.00000 156 4YY 0.00777 -0.00173 0.00505 0.00615 0.00000 157 4ZZ -0.00033 0.00205 0.00083 0.00035 0.00000 158 4XY 0.01054 0.00269 0.00513 0.00676 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00317 161 16 H 1S -0.06817 0.07637 -0.08519 0.00431 0.00000 162 2S -0.03697 0.06655 -0.00774 -0.02476 0.00000 163 17 H 1S 0.19749 0.02944 0.08133 0.07348 0.00000 164 2S 0.09769 0.02051 0.04949 0.06019 0.00000 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43250 -0.42361 -0.39977 -0.38177 -0.36102 1 1 C 1S -0.02211 -0.02832 0.01185 0.00000 -0.02060 2 2S 0.04392 0.06169 -0.02361 0.00000 0.04784 3 2PX -0.10374 0.12539 0.10981 -0.00002 0.15752 4 2PY 0.12480 -0.17985 0.08063 -0.00002 -0.17125 5 2PZ 0.00000 -0.00001 0.00002 0.15896 -0.00001 6 3S 0.07781 0.08616 -0.06811 0.00000 0.02617 7 3PX -0.03947 -0.00260 0.13017 -0.00002 -0.02548 8 3PY 0.07130 0.03241 -0.05199 -0.00001 -0.06774 9 3PZ 0.00000 0.00000 0.00001 0.09958 -0.00001 10 4XX 0.00245 -0.00191 0.00038 0.00000 -0.00967 11 4YY -0.00533 -0.00239 0.00259 0.00000 0.00449 12 4ZZ -0.00196 -0.00137 0.00094 0.00000 -0.00069 13 4XY -0.00482 -0.01090 0.00208 0.00000 -0.00602 14 4XZ 0.00000 0.00000 0.00000 0.00940 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00554 0.00000 16 2 C 1S 0.01032 -0.00783 -0.01249 0.00000 0.01065 17 2S -0.01778 0.01785 0.03291 0.00000 -0.02145 18 2PX 0.25274 -0.00144 0.15662 -0.00002 -0.19303 19 2PY 0.04161 0.31093 0.03669 -0.00002 0.17814 20 2PZ 0.00002 0.00004 0.00002 0.12564 0.00000 21 3S -0.05314 0.10070 -0.04119 0.00000 -0.00912 22 3PX 0.03933 -0.00054 0.04715 0.00000 -0.05670 23 3PY 0.02418 0.13444 -0.05499 0.00000 0.06849 24 3PZ 0.00001 0.00002 0.00000 0.06310 0.00000 25 4XX 0.00644 -0.00069 -0.00183 0.00000 -0.00599 26 4YY -0.00981 -0.00361 -0.00395 0.00000 0.00627 27 4ZZ 0.00141 -0.00033 0.00010 0.00000 0.00066 28 4XY -0.00284 -0.01079 -0.00110 0.00000 -0.01490 29 4XZ 0.00000 0.00000 0.00000 0.00260 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00590 0.00000 31 3 C 1S -0.02517 -0.01890 0.00669 0.00000 0.00145 32 2S 0.05161 0.04263 -0.01563 0.00000 -0.01190 33 2PX -0.22011 0.02855 -0.15531 0.00000 0.18883 34 2PY 0.01889 0.12617 -0.05115 -0.00002 -0.21611 35 2PZ -0.00001 0.00002 -0.00002 0.12195 -0.00002 36 3S 0.10614 0.04683 0.00997 0.00000 0.00423 37 3PX -0.08818 0.04907 -0.04925 0.00000 0.05584 38 3PY 0.00446 0.04328 0.01135 -0.00001 -0.04996 39 3PZ -0.00001 0.00001 0.00000 0.07146 0.00000 40 4XX 0.00011 0.00210 0.00861 0.00000 -0.00703 41 4YY -0.00445 -0.00609 -0.00847 0.00000 0.01582 42 4ZZ -0.00188 -0.00086 0.00025 0.00000 -0.00122 43 4XY -0.00327 -0.00408 -0.00062 0.00000 -0.02000 44 4XZ 0.00000 0.00000 0.00000 -0.00286 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00581 0.00000 46 4 C 1S 0.00638 0.02238 0.00222 0.00000 0.00656 47 2S -0.01263 -0.04852 -0.00815 0.00000 -0.00897 48 2PX -0.13353 0.07346 0.17348 -0.00002 -0.14035 49 2PY 0.15818 -0.18426 0.06330 -0.00002 0.20405 50 2PZ 0.00001 -0.00002 0.00002 0.15099 0.00001 51 3S -0.00626 -0.05899 -0.01870 0.00000 -0.03447 52 3PX -0.04727 0.01764 0.05580 -0.00001 -0.03497 53 3PY 0.07477 -0.02738 0.04032 -0.00001 0.06694 54 3PZ 0.00001 0.00000 0.00001 0.07848 0.00000 55 4XX -0.00699 -0.00084 0.01159 0.00000 -0.01437 56 4YY 0.00559 0.00441 -0.00707 0.00000 0.01049 57 4ZZ 0.00056 0.00137 -0.00051 0.00000 0.00114 58 4XY 0.00280 0.01150 0.00198 0.00000 -0.01191 59 4XZ 0.00000 0.00000 0.00000 -0.00679 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00209 0.00000 61 5 C 1S -0.00230 0.00214 0.02264 0.00000 -0.01338 62 2S 0.00633 -0.01086 -0.04640 0.00000 0.03304 63 2PX 0.27222 0.06152 0.01846 -0.00001 0.15534 64 2PY -0.03288 0.30892 0.02905 -0.00003 -0.18794 65 2PZ 0.00002 0.00005 0.00001 0.19967 -0.00002 66 3S -0.04792 -0.02856 -0.06768 0.00000 -0.00159 67 3PX 0.09017 0.00830 0.00894 -0.00001 0.08820 68 3PY 0.00604 0.10208 0.01311 -0.00002 -0.04171 69 3PZ 0.00001 0.00001 0.00001 0.12206 0.00000 70 4XX -0.01079 -0.00220 0.00578 0.00000 -0.00704 71 4YY 0.01080 0.00944 -0.00364 0.00000 0.00137 72 4ZZ 0.00007 -0.00108 0.00162 0.00000 -0.00014 73 4XY 0.00106 0.01107 -0.00004 0.00000 -0.00684 74 4XZ 0.00000 0.00000 0.00000 -0.00819 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00466 0.00000 76 6 C 1S 0.03201 0.02956 -0.01746 0.00000 0.01780 77 2S -0.07184 -0.06223 0.03699 0.00000 -0.04513 78 2PX -0.24939 -0.02234 -0.03492 -0.00003 -0.09747 79 2PY 0.02729 0.09877 -0.06192 -0.00004 0.07351 80 2PZ -0.00002 0.00001 0.00000 0.30337 0.00000 81 3S -0.10523 -0.15092 0.07504 0.00000 -0.02565 82 3PX -0.02923 0.04626 -0.03602 -0.00001 0.03228 83 3PY -0.00288 0.03397 -0.02336 -0.00003 -0.07824 84 3PZ 0.00000 0.00001 0.00000 0.15050 -0.00001 85 4XX -0.00516 -0.00276 -0.00608 0.00000 -0.00727 86 4YY 0.01059 0.00565 0.00350 0.00000 0.01278 87 4ZZ 0.00050 0.00164 -0.00092 0.00000 -0.00111 88 4XY 0.00244 0.00180 0.00585 0.00000 -0.01213 89 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00378 0.00000 91 7 C 1S 0.00310 0.01625 -0.01285 0.00000 0.02149 92 2S -0.00897 -0.03445 0.02972 0.00000 -0.04845 93 2PX 0.12917 -0.07091 -0.09021 0.00001 -0.11704 94 2PY 0.04939 0.02111 -0.22862 0.00002 -0.04305 95 2PZ 0.00001 0.00000 -0.00004 -0.08777 -0.00001 96 3S -0.00456 -0.05962 0.05204 -0.00001 -0.11860 97 3PX 0.01973 -0.04654 0.06381 -0.00001 -0.05887 98 3PY 0.04281 -0.04943 0.06708 0.00000 -0.01924 99 3PZ 0.00001 -0.00001 0.00001 -0.05454 -0.00001 100 4XX 0.00646 0.00318 -0.01912 0.00000 -0.00246 101 4YY -0.00452 0.00118 0.01043 0.00000 0.00541 102 4ZZ 0.00263 0.00071 -0.00391 0.00000 -0.00055 103 4XY 0.00575 -0.00440 0.01432 0.00000 -0.00403 104 4XZ 0.00000 0.00000 0.00000 0.01213 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 106 8 O 1S -0.02741 -0.00773 0.03845 0.00000 0.00356 107 2S 0.05387 0.02446 -0.08392 0.00000 -0.00369 108 2PX -0.04935 -0.07294 0.20590 0.00000 -0.01753 109 2PY -0.11527 0.00857 0.27364 0.00000 0.07724 110 2PZ -0.00001 -0.00001 0.00003 -0.10689 0.00000 111 3S 0.13826 -0.00799 -0.11837 0.00000 -0.02740 112 3PX -0.02146 -0.04916 0.12475 0.00000 -0.01029 113 3PY -0.05377 -0.00136 0.16085 0.00000 0.04317 114 3PZ -0.00001 0.00000 0.00001 -0.06621 0.00000 115 4XX -0.00189 -0.00206 0.00196 0.00000 -0.00201 116 4YY -0.01026 0.00411 0.01315 0.00000 0.00652 117 4ZZ -0.00076 0.00228 -0.00267 0.00000 0.00038 118 4XY -0.00176 -0.00350 0.01332 0.00000 -0.00027 119 4XZ 0.00000 0.00000 0.00000 -0.00236 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00683 0.00000 121 9 O 1S 0.00577 -0.00351 -0.04369 0.00000 -0.02223 122 2S -0.00773 0.00544 0.09367 0.00000 0.04682 123 2PX -0.07930 0.05357 0.12477 0.00000 0.09982 124 2PY 0.02032 -0.01937 0.29879 0.00002 0.06021 125 2PZ 0.00000 -0.00001 0.00006 -0.17675 0.00001 126 3S -0.05214 0.03530 0.17169 -0.00001 0.11365 127 3PX -0.04759 0.03795 0.05413 0.00000 0.06334 128 3PY 0.01972 -0.01452 0.19526 0.00002 0.03908 129 3PZ 0.00000 -0.00001 0.00004 -0.12152 0.00001 130 4XX 0.00864 -0.00511 -0.00614 0.00000 -0.00856 131 4YY -0.00367 0.00116 -0.01188 0.00000 -0.00312 132 4ZZ 0.00158 -0.00033 0.00148 0.00000 -0.00020 133 4XY 0.00122 -0.00059 -0.00935 0.00000 -0.00396 134 4XZ 0.00000 0.00000 0.00000 0.00327 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00971 0.00000 136 10 H 1S 0.04395 -0.02545 -0.09970 0.00000 -0.05959 137 2S 0.03458 -0.01512 -0.07469 0.00000 -0.05073 138 11 H 1S -0.05030 -0.03568 -0.03214 0.00000 0.20590 139 2S -0.04919 -0.04246 -0.02061 0.00000 0.21652 140 12 H 1S -0.10641 -0.15460 -0.05591 0.00000 -0.05742 141 2S -0.07225 -0.12465 -0.08030 0.00000 -0.05517 142 13 H 1S 0.07153 0.18879 -0.00219 0.00000 -0.04987 143 2S 0.06435 0.17110 0.00671 0.00000 -0.06781 144 14 H 1S -0.08676 0.01676 0.11535 -0.00001 -0.11001 145 2S -0.07196 0.02344 0.10886 -0.00001 -0.11390 146 15 N 1S -0.00711 -0.00206 0.01318 0.00000 -0.01549 147 2S 0.01414 0.00140 -0.02763 0.00000 0.03069 148 2PX 0.16328 -0.05363 0.10029 -0.00002 0.10687 149 2PY -0.02570 -0.09127 0.04886 -0.00004 -0.08711 150 2PZ 0.00001 -0.00002 0.00002 0.26128 -0.00001 151 3S 0.04851 0.03324 -0.08158 0.00001 0.12713 152 3PX 0.07493 -0.01947 0.07346 -0.00001 0.07674 153 3PY -0.03333 -0.06725 0.01691 -0.00003 -0.08218 154 3PZ 0.00000 -0.00001 0.00001 0.18094 -0.00001 155 4XX -0.01223 0.00292 -0.00397 0.00000 -0.00773 156 4YY 0.00737 -0.00574 0.00597 0.00000 0.00066 157 4ZZ -0.00097 -0.00083 0.00121 0.00000 -0.00141 158 4XY 0.00677 -0.00357 0.00471 0.00000 0.00191 159 4XZ 0.00000 0.00000 0.00000 0.00589 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00794 0.00000 161 16 H 1S -0.10406 0.03499 -0.04422 0.00000 -0.05231 162 2S -0.07744 0.02573 0.02882 0.00000 -0.02463 163 17 H 1S 0.05709 -0.06308 0.05381 0.00000 0.00079 164 2S 0.04648 -0.03148 0.04252 0.00000 -0.00641 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.34650 -0.32220 -0.30880 -0.27316 -0.25256 1 1 C 1S 0.00180 0.00000 0.00000 0.02433 0.00000 2 2S -0.00462 0.00000 0.00000 -0.04342 0.00000 3 2PX -0.08388 0.00000 0.00000 0.15986 -0.00004 4 2PY -0.17699 0.00001 -0.00001 0.02643 -0.00004 5 2PZ -0.00003 -0.08899 0.00753 0.00002 0.30584 6 3S 0.01739 0.00002 0.00000 -0.21773 0.00002 7 3PX 0.01272 0.00000 0.00000 0.08535 -0.00003 8 3PY -0.03754 0.00003 0.00001 0.07033 -0.00003 9 3PZ -0.00001 -0.04668 0.00886 0.00002 0.21812 10 4XX 0.01404 0.00000 0.00000 -0.00113 0.00000 11 4YY -0.01249 0.00000 0.00000 0.00406 0.00000 12 4ZZ -0.00003 0.00000 0.00000 0.00122 0.00000 13 4XY -0.00516 0.00000 0.00000 0.00398 0.00000 14 4XZ 0.00000 0.00096 0.00500 0.00000 0.00270 15 4YZ 0.00000 0.01001 -0.00716 0.00000 -0.00746 16 2 C 1S -0.00449 0.00000 0.00000 0.00768 0.00000 17 2S 0.01818 0.00000 0.00000 -0.01850 0.00000 18 2PX 0.17797 0.00001 -0.00002 0.01695 -0.00002 19 2PY 0.17854 0.00002 -0.00002 0.05608 -0.00004 20 2PZ 0.00004 -0.14584 0.16381 0.00001 0.26856 21 3S -0.02149 0.00002 0.00001 -0.02353 0.00000 22 3PX 0.03979 0.00001 -0.00001 -0.06548 -0.00001 23 3PY 0.05012 0.00002 -0.00001 0.09912 -0.00002 24 3PZ 0.00001 -0.10860 0.09515 0.00001 0.18049 25 4XX 0.00508 0.00000 0.00000 -0.00012 0.00000 26 4YY -0.01343 0.00000 0.00000 0.00114 0.00000 27 4ZZ 0.00085 0.00000 0.00000 -0.00007 0.00000 28 4XY -0.01764 0.00000 0.00000 -0.00013 0.00000 29 4XZ 0.00000 -0.00243 0.00950 0.00000 -0.00636 30 4YZ 0.00000 -0.00322 0.00172 0.00000 0.00859 31 3 C 1S 0.00142 0.00000 0.00000 -0.00210 0.00000 32 2S -0.00615 0.00000 0.00000 0.00129 0.00000 33 2PX -0.18487 0.00001 -0.00002 0.00517 0.00000 34 2PY -0.19134 0.00002 -0.00003 -0.00981 0.00000 35 2PZ -0.00004 -0.14179 0.23910 0.00000 0.00240 36 3S 0.00980 -0.00001 -0.00001 0.05313 0.00000 37 3PX -0.07742 0.00001 -0.00001 -0.02830 0.00000 38 3PY -0.06566 0.00001 -0.00002 -0.02362 0.00000 39 3PZ -0.00001 -0.07775 0.15440 -0.00001 0.00404 40 4XX 0.00859 0.00000 0.00000 0.00036 0.00000 41 4YY -0.00655 0.00000 0.00000 -0.00004 0.00000 42 4ZZ -0.00036 0.00000 0.00000 -0.00069 0.00000 43 4XY -0.01149 0.00000 0.00000 -0.00298 0.00000 44 4XZ 0.00000 0.00362 -0.00310 0.00000 -0.01455 45 4YZ 0.00000 -0.00316 0.00726 0.00000 -0.00868 46 4 C 1S 0.01212 0.00000 0.00000 0.00594 0.00000 47 2S -0.03245 0.00000 0.00000 -0.01258 0.00000 48 2PX 0.19324 0.00001 -0.00002 0.00902 0.00002 49 2PY 0.17849 0.00001 -0.00003 0.00746 0.00004 50 2PZ 0.00004 -0.09124 0.21385 -0.00001 -0.27841 51 3S -0.02959 0.00000 0.00000 -0.02572 0.00000 52 3PX 0.04695 0.00000 -0.00001 0.00804 0.00002 53 3PY 0.06161 0.00001 -0.00002 -0.01282 0.00003 54 3PZ 0.00001 -0.06317 0.14119 -0.00001 -0.19433 55 4XX 0.01856 0.00000 0.00000 -0.00055 0.00000 56 4YY -0.01101 0.00000 0.00000 0.00113 0.00000 57 4ZZ -0.00033 0.00000 0.00000 0.00023 0.00000 58 4XY -0.00599 0.00000 0.00000 0.00097 0.00000 59 4XZ 0.00000 0.00321 -0.00631 0.00000 0.00402 60 4YZ 0.00000 0.00405 -0.00443 0.00000 -0.00949 61 5 C 1S -0.00561 0.00000 0.00000 0.00642 0.00000 62 2S 0.01869 0.00000 0.00000 -0.01437 0.00000 63 2PX -0.16300 0.00000 -0.00001 0.04675 0.00002 64 2PY -0.11114 0.00000 -0.00001 0.01535 0.00004 65 2PZ -0.00003 -0.00477 0.07890 0.00000 -0.28127 66 3S -0.00392 0.00000 0.00000 -0.03937 0.00000 67 3PX -0.03059 0.00000 0.00000 0.04603 0.00001 68 3PY -0.02385 0.00000 -0.00001 -0.01100 0.00003 69 3PZ 0.00000 -0.00011 0.04336 0.00000 -0.20669 70 4XX 0.00991 0.00000 0.00000 -0.00016 0.00000 71 4YY -0.01631 0.00000 0.00000 0.00172 0.00000 72 4ZZ 0.00044 0.00000 0.00000 0.00015 0.00000 73 4XY -0.01239 0.00000 0.00000 0.00374 0.00000 74 4XZ 0.00000 -0.00455 0.00741 0.00000 -0.00551 75 4YZ 0.00000 0.00443 -0.00853 0.00000 0.00750 76 6 C 1S 0.00104 0.00000 0.00000 -0.00867 0.00000 77 2S -0.00124 0.00000 0.00000 0.01953 0.00000 78 2PX 0.20996 0.00000 0.00001 -0.05450 0.00000 79 2PY 0.12767 -0.00001 0.00002 -0.05448 0.00000 80 2PZ 0.00004 0.10340 -0.12660 -0.00001 0.00674 81 3S -0.00872 -0.00002 -0.00001 0.04239 -0.00001 82 3PX 0.09577 0.00001 0.00001 0.01437 0.00000 83 3PY 0.05962 0.00001 0.00002 -0.01389 0.00000 84 3PZ 0.00002 0.05855 -0.06180 0.00000 0.00960 85 4XX 0.00566 0.00000 0.00000 -0.00472 0.00000 86 4YY -0.00502 0.00000 0.00000 0.00422 0.00000 87 4ZZ -0.00025 0.00000 0.00000 -0.00059 0.00000 88 4XY -0.01046 0.00000 0.00000 -0.00284 0.00000 89 4XZ 0.00000 -0.00428 0.00888 0.00000 -0.01629 90 4YZ 0.00000 0.01231 -0.01227 0.00000 -0.01050 91 7 C 1S -0.01576 0.00000 0.00000 0.01170 0.00000 92 2S 0.03731 0.00000 0.00000 -0.02800 0.00000 93 2PX 0.12766 0.00001 0.00001 -0.04575 0.00000 94 2PY 0.06860 0.00002 0.00001 -0.01244 0.00000 95 2PZ 0.00002 -0.12193 -0.08210 0.00000 0.00207 96 3S 0.09211 0.00000 0.00000 -0.03369 0.00000 97 3PX 0.03888 0.00000 0.00000 0.08658 -0.00001 98 3PY -0.01014 -0.00002 -0.00001 -0.07333 0.00000 99 3PZ 0.00000 -0.06086 -0.04910 -0.00001 0.00115 100 4XX 0.00577 0.00000 0.00000 -0.02924 0.00000 101 4YY -0.00588 -0.00001 -0.00001 0.03284 0.00000 102 4ZZ 0.00158 0.00001 0.00001 -0.00293 0.00000 103 4XY -0.00785 0.00000 0.00000 -0.03470 0.00000 104 4XZ 0.00000 -0.00319 0.00127 -0.00001 0.01895 105 4YZ 0.00000 0.02983 0.02186 0.00001 0.01026 106 8 O 1S -0.01240 0.00000 0.00000 -0.00154 0.00000 107 2S 0.02724 0.00000 0.00000 0.00702 0.00000 108 2PX -0.03794 0.00000 0.00000 0.51361 -0.00001 109 2PY -0.12773 0.00003 0.00003 -0.28614 0.00003 110 2PZ -0.00001 -0.31999 -0.25947 -0.00003 -0.19868 111 3S 0.04244 -0.00002 -0.00001 -0.00153 -0.00001 112 3PX -0.02844 -0.00001 0.00000 0.35360 0.00000 113 3PY -0.07610 0.00002 0.00002 -0.19738 0.00002 114 3PZ 0.00000 -0.22217 -0.17842 -0.00002 -0.14834 115 4XX 0.00153 0.00000 0.00000 0.01738 0.00000 116 4YY -0.00669 0.00000 0.00000 -0.01560 0.00000 117 4ZZ 0.00155 0.00000 0.00000 0.00136 0.00000 118 4XY -0.00141 0.00000 0.00000 0.01377 0.00000 119 4XZ 0.00000 -0.00980 -0.00682 0.00000 -0.00251 120 4YZ 0.00000 -0.01558 -0.01234 0.00000 -0.00883 121 9 O 1S 0.01243 0.00000 0.00000 -0.01508 0.00000 122 2S -0.02450 0.00000 0.00000 0.03035 0.00000 123 2PX -0.04531 -0.00002 -0.00001 0.02627 0.00000 124 2PY -0.07283 -0.00007 -0.00005 -0.25317 0.00001 125 2PZ -0.00002 0.39309 0.27853 -0.00003 -0.02381 126 3S -0.06055 0.00001 0.00001 0.15398 -0.00001 127 3PX -0.02599 -0.00001 -0.00001 0.00948 0.00000 128 3PY -0.04750 -0.00006 -0.00004 -0.20196 0.00001 129 3PZ -0.00001 0.30824 0.21340 -0.00003 -0.01955 130 4XX 0.00465 0.00000 0.00000 -0.00826 0.00000 131 4YY 0.00270 0.00000 0.00000 0.00401 0.00000 132 4ZZ 0.00058 -0.00001 0.00000 -0.00564 0.00000 133 4XY 0.00214 0.00000 0.00000 0.00401 0.00000 134 4XZ 0.00000 -0.00612 -0.00546 0.00000 0.00247 135 4YZ 0.00000 -0.01214 -0.00943 0.00000 0.00188 136 10 H 1S 0.03445 0.00000 0.00000 0.00370 0.00000 137 2S 0.03037 0.00000 0.00000 -0.08754 0.00000 138 11 H 1S 0.05027 0.00000 0.00000 0.01396 0.00000 139 2S 0.05398 0.00000 0.00000 0.01211 0.00000 140 12 H 1S -0.17194 0.00000 0.00000 -0.02036 0.00000 141 2S -0.16588 0.00000 0.00000 0.05651 0.00000 142 13 H 1S -0.13820 0.00000 0.00000 0.02505 0.00000 143 2S -0.16471 0.00000 0.00000 0.03668 0.00000 144 14 H 1S 0.13802 0.00000 0.00000 -0.00123 0.00000 145 2S 0.15639 0.00000 0.00000 0.00111 0.00000 146 15 N 1S -0.00921 0.00000 0.00000 -0.00796 0.00000 147 2S 0.02096 0.00000 0.00000 0.01621 0.00000 148 2PX -0.05297 -0.00002 0.00002 -0.02268 0.00000 149 2PY -0.04393 -0.00003 0.00004 -0.00964 0.00000 150 2PZ -0.00001 0.23482 -0.27375 0.00000 -0.00981 151 3S 0.04894 0.00000 0.00000 0.05802 0.00000 152 3PX -0.03644 -0.00002 0.00001 -0.03611 0.00000 153 3PY -0.01178 -0.00003 0.00003 -0.00252 0.00000 154 3PZ 0.00000 0.19212 -0.21466 0.00000 -0.01099 155 4XX 0.00720 0.00000 0.00000 -0.00197 0.00000 156 4YY -0.00854 0.00000 0.00000 0.00051 0.00000 157 4ZZ -0.00035 0.00000 0.00000 -0.00085 0.00000 158 4XY -0.00720 0.00000 0.00000 0.00015 0.00000 159 4XZ 0.00000 0.00120 -0.00334 0.00000 -0.00201 160 4YZ 0.00000 -0.00349 0.00348 0.00000 -0.00111 161 16 H 1S 0.04169 0.00000 0.00000 -0.00372 0.00000 162 2S 0.01657 -0.00001 0.00000 -0.05793 0.00000 163 17 H 1S -0.05350 0.00000 0.00000 -0.00464 0.00000 164 2S -0.06825 0.00000 0.00000 -0.00098 0.00000 36 37 38 39 40 (A)--O (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- -0.20346 -0.03639 0.01564 0.06541 0.07178 1 1 C 1S 0.00000 0.00000 0.00000 0.00001 0.02765 2 2S 0.00000 0.00001 0.00000 -0.00003 -0.06475 3 2PX 0.00002 -0.00003 0.00000 0.00003 0.06084 4 2PY 0.00003 -0.00003 0.00000 -0.00003 -0.01078 5 2PZ -0.21994 0.19575 0.01477 0.23923 -0.00007 6 3S 0.00000 0.00003 -0.00001 -0.00010 -0.16569 7 3PX 0.00002 -0.00006 0.00000 0.00010 0.26814 8 3PY 0.00002 -0.00002 0.00001 0.00002 0.20216 9 3PZ -0.17899 0.25687 0.02213 0.28357 -0.00003 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.00058 11 4YY 0.00000 0.00000 -0.00001 0.00000 0.00249 12 4ZZ 0.00000 0.00000 0.00001 0.00000 -0.00072 13 4XY 0.00000 0.00000 0.00000 -0.00001 -0.01030 14 4XZ 0.00074 -0.02696 0.00527 0.02219 -0.00001 15 4YZ -0.00988 0.00250 0.03293 0.00011 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00322 17 2S 0.00000 0.00000 0.00000 0.00000 0.01552 18 2PX -0.00001 0.00002 0.00002 0.00000 -0.01352 19 2PY -0.00002 0.00003 0.00004 0.00002 0.06633 20 2PZ 0.12891 -0.25017 -0.30023 0.03382 -0.00001 21 3S 0.00000 0.00002 0.00001 -0.00003 -0.02287 22 3PX -0.00001 0.00003 0.00003 -0.00003 -0.08846 23 3PY -0.00001 0.00005 0.00006 0.00002 0.05794 24 3PZ 0.09693 -0.30219 -0.40430 0.05384 -0.00002 25 4XX 0.00000 0.00000 0.00000 0.00000 -0.00170 26 4YY 0.00000 0.00000 0.00000 0.00000 0.00095 27 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00121 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00446 29 4XZ 0.01557 -0.00771 0.01822 -0.01861 0.00001 30 4YZ -0.00792 0.00722 0.00132 0.01479 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00001 0.01462 32 2S 0.00000 0.00000 0.00000 -0.00001 -0.03156 33 2PX -0.00002 0.00000 -0.00002 0.00002 -0.01086 34 2PY -0.00004 0.00000 -0.00004 0.00004 0.01682 35 2PZ 0.28758 -0.02346 0.29714 -0.24008 0.00008 36 3S 0.00000 -0.00001 0.00000 -0.00002 -0.03720 37 3PX -0.00002 0.00001 -0.00003 0.00001 -0.06060 38 3PY -0.00003 0.00000 -0.00005 0.00008 0.09911 39 3PZ 0.22985 -0.03365 0.41440 -0.36033 0.00013 40 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00479 42 4ZZ 0.00000 0.00001 0.00000 0.00000 -0.00021 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00676 44 4XZ -0.00346 0.01996 0.01602 0.00670 0.00000 45 4YZ 0.00056 0.01214 -0.00105 0.01562 -0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00367 47 2S 0.00000 0.00000 0.00000 0.00000 0.00403 48 2PX 0.00000 -0.00002 0.00000 -0.00003 -0.03950 49 2PY -0.00001 -0.00004 0.00000 -0.00003 0.02642 50 2PZ 0.05002 0.29497 -0.03032 0.29280 -0.00010 51 3S 0.00000 0.00001 0.00000 -0.00008 -0.17451 52 3PX 0.00000 -0.00004 0.00000 -0.00003 0.03506 53 3PY 0.00000 -0.00005 0.00000 -0.00005 0.03288 54 3PZ 0.03209 0.34573 -0.02655 0.46606 -0.00015 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00501 56 4YY 0.00000 0.00000 0.00001 0.00000 -0.00571 57 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00117 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00012 59 4XZ 0.00051 0.00745 -0.00065 0.01207 0.00000 60 4YZ -0.01842 -0.00578 -0.02798 0.00226 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00001 0.01891 62 2S 0.00000 0.00000 0.00000 -0.00001 -0.04163 63 2PX 0.00002 0.00001 0.00002 0.00001 -0.03745 64 2PY 0.00003 0.00002 0.00004 0.00001 -0.06244 65 2PZ -0.23738 -0.16393 -0.26091 -0.20694 0.00006 66 3S 0.00000 -0.00001 0.00000 -0.00002 -0.09660 67 3PX 0.00001 0.00002 0.00003 -0.00002 -0.20683 68 3PY 0.00003 0.00004 0.00005 -0.00003 -0.25622 69 3PZ -0.18696 -0.21104 -0.37274 -0.31740 0.00006 70 4XX 0.00000 0.00000 0.00000 0.00000 -0.00159 71 4YY 0.00000 0.00000 0.00000 0.00001 0.00484 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00027 73 4XY 0.00000 0.00000 0.00000 0.00000 -0.00270 74 4XZ 0.00794 0.01717 -0.02089 0.01107 0.00000 75 4YZ -0.00022 -0.01218 -0.00147 -0.01665 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00291 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00001 0.00002 -0.00003 0.00000 -0.01409 79 2PY 0.00002 0.00003 -0.00005 0.00001 0.03600 80 2PZ -0.18370 -0.18575 0.38583 -0.01313 0.00000 81 3S 0.00000 0.00000 -0.00001 -0.00009 -0.31421 82 3PX 0.00001 0.00003 -0.00003 -0.00003 -0.09565 83 3PY 0.00002 0.00002 -0.00006 0.00007 0.24628 84 3PZ -0.13462 -0.18879 0.45824 -0.00865 0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00099 86 4YY -0.00001 0.00000 0.00000 0.00000 -0.00360 87 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00091 88 4XY 0.00000 0.00000 0.00000 0.00000 -0.00384 89 4XZ -0.01350 -0.01866 -0.01086 -0.01862 0.00001 90 4YZ 0.02311 -0.00271 -0.01065 -0.01494 0.00000 91 7 C 1S 0.00000 0.00001 0.00000 -0.00002 -0.01428 92 2S 0.00000 -0.00001 0.00000 0.00002 0.00229 93 2PX 0.00000 -0.00001 0.00000 0.00001 -0.03337 94 2PY 0.00001 -0.00005 0.00001 0.00010 0.06734 95 2PZ -0.04749 0.31631 -0.06861 -0.45243 0.00016 96 3S 0.00001 -0.00007 0.00002 0.00028 0.35482 97 3PX 0.00000 -0.00003 0.00001 0.00006 0.14382 98 3PY 0.00001 -0.00006 -0.00001 0.00008 -0.02041 99 3PZ -0.02009 0.25185 -0.08181 -0.44308 0.00016 100 4XX 0.00000 0.00000 0.00000 -0.00001 -0.01165 101 4YY 0.00000 0.00000 0.00000 0.00000 0.01060 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00166 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00915 104 4XZ -0.01261 0.02298 -0.00475 -0.00089 0.00000 105 4YZ -0.00705 0.01250 0.00088 -0.01066 0.00001 106 8 O 1S 0.00000 0.00000 0.00000 0.00001 0.01317 107 2S 0.00000 0.00000 0.00000 -0.00002 -0.02817 108 2PX 0.00000 0.00001 0.00000 0.00002 0.09785 109 2PY -0.00001 0.00003 -0.00001 -0.00006 -0.03164 110 2PZ 0.11076 -0.25149 0.07185 0.25857 -0.00009 111 3S 0.00000 -0.00001 -0.00001 -0.00008 -0.11812 112 3PX 0.00000 0.00001 -0.00001 0.00000 0.04319 113 3PY -0.00001 0.00003 -0.00001 -0.00008 -0.06885 114 3PZ 0.08888 -0.25055 0.06393 0.29032 -0.00011 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00402 116 4YY 0.00000 0.00000 0.00000 0.00000 -0.00521 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00435 118 4XY 0.00000 0.00000 0.00000 0.00000 -0.00745 119 4XZ 0.00095 0.00164 -0.00211 -0.00335 0.00000 120 4YZ 0.00339 -0.00008 0.00105 -0.00745 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00003 0.08061 122 2S 0.00000 0.00000 0.00000 -0.00005 -0.13920 123 2PX 0.00000 0.00001 0.00000 0.00006 0.22156 124 2PY -0.00001 0.00002 0.00000 0.00001 0.05030 125 2PZ 0.03034 -0.15965 0.02285 0.16336 -0.00003 126 3S 0.00000 0.00002 0.00001 -0.00034 -0.85150 127 3PX 0.00000 0.00001 0.00000 0.00010 0.36704 128 3PY -0.00001 0.00002 -0.00001 0.00005 0.11272 129 3PZ 0.03016 -0.14834 0.03209 0.17538 -0.00002 130 4XX 0.00000 0.00000 0.00000 0.00001 0.02297 131 4YY 0.00000 0.00000 0.00000 0.00000 0.02065 132 4ZZ 0.00000 0.00000 0.00000 0.00001 0.02834 133 4XY 0.00000 0.00000 0.00000 0.00000 -0.00667 134 4XZ -0.00208 0.01341 -0.00141 -0.01451 0.00000 135 4YZ 0.00039 -0.00302 0.00058 0.01178 -0.00001 136 10 H 1S 0.00000 0.00000 0.00000 0.00005 0.14815 137 2S 0.00000 0.00000 0.00001 0.00041 1.21414 138 11 H 1S 0.00000 0.00000 0.00000 0.00001 0.02836 139 2S 0.00000 -0.00001 0.00000 0.00008 0.21726 140 12 H 1S 0.00000 0.00000 0.00000 0.00001 0.00786 141 2S 0.00000 0.00000 0.00001 0.00006 0.09531 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00077 143 2S 0.00000 -0.00001 0.00001 0.00011 0.38063 144 14 H 1S 0.00000 0.00000 0.00000 0.00001 0.01521 145 2S 0.00000 0.00000 0.00000 0.00005 0.11373 146 15 N 1S 0.00000 0.00000 0.00000 0.00001 0.05991 147 2S 0.00000 0.00000 0.00000 -0.00002 -0.09652 148 2PX -0.00003 -0.00001 0.00001 0.00001 0.02929 149 2PY -0.00005 -0.00001 0.00002 -0.00003 -0.10796 150 2PZ 0.37247 0.11691 -0.18707 0.02290 -0.00002 151 3S 0.00000 0.00001 0.00000 -0.00021 -0.83458 152 3PX -0.00003 -0.00001 0.00002 0.00002 0.00988 153 3PY -0.00005 -0.00002 0.00003 -0.00006 -0.23257 154 3PZ 0.34537 0.14090 -0.26236 0.01300 -0.00003 155 4XX 0.00000 0.00000 0.00000 0.00000 0.01230 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00974 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.01406 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00546 159 4XZ -0.00316 -0.00688 0.00597 -0.00522 0.00000 160 4YZ 0.00685 0.00644 -0.01911 -0.00026 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.03950 162 2S 0.00000 0.00000 0.00000 0.00012 0.39912 163 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.05888 164 2S 0.00000 0.00000 0.00000 0.00015 0.67231 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.09140 0.10514 0.14755 0.16959 0.17752 1 1 C 1S 0.00629 0.01370 -0.02140 0.01193 -0.00111 2 2S -0.03501 -0.03819 0.03235 -0.01666 0.02174 3 2PX -0.08402 0.03800 0.02781 -0.10637 -0.07679 4 2PY -0.05996 0.01714 0.08836 0.02882 0.04097 5 2PZ -0.00001 0.00000 0.00002 -0.00003 -0.00004 6 3S 0.29121 0.03267 0.25164 -0.31915 -0.31365 7 3PX -0.05198 0.00445 -0.00796 -0.31853 -0.28833 8 3PY -0.05852 -0.00138 -0.37254 0.11581 0.10578 9 3PZ -0.00001 0.00000 -0.00005 -0.00005 -0.00007 10 4XX 0.00099 0.02213 0.00137 -0.01032 -0.02009 11 4YY 0.00800 -0.01444 -0.01387 0.01828 0.00894 12 4ZZ -0.00300 -0.00371 0.00307 -0.00236 0.00555 13 4XY 0.00448 0.00440 -0.01970 -0.01837 -0.00184 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00187 0.03402 0.02526 -0.04580 -0.03034 17 2S 0.00451 -0.07093 -0.02262 0.07968 0.02069 18 2PX -0.01973 0.04887 0.08954 -0.03266 -0.11155 19 2PY -0.00695 0.06377 0.15026 0.02629 -0.10071 20 2PZ 0.00000 0.00001 0.00002 0.00002 0.00000 21 3S -0.12468 -0.32004 -0.75278 0.73946 0.97506 22 3PX -0.07404 0.28655 0.47614 -0.07303 -0.26150 23 3PY -0.12817 0.12387 0.17541 0.00110 -0.07538 24 3PZ -0.00001 0.00003 0.00005 0.00003 0.00002 25 4XX 0.00371 -0.00275 -0.00986 0.00279 0.01164 26 4YY -0.00471 0.01138 0.00732 -0.00878 -0.00901 27 4ZZ 0.00063 -0.00160 0.00312 -0.00056 -0.00287 28 4XY 0.00063 0.01673 0.01296 0.00616 0.00077 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01067 0.04104 0.04741 0.03636 -0.04067 32 2S -0.02644 -0.06191 -0.06407 -0.03845 0.08835 33 2PX -0.04709 -0.06687 -0.07545 -0.06176 0.04708 34 2PY 0.00244 0.13272 0.16234 0.11898 0.00023 35 2PZ -0.00002 0.00002 0.00002 -0.00001 -0.00002 36 3S 0.00934 -0.74772 -0.97515 -0.87250 0.34841 37 3PX -0.10924 -0.06234 -0.27459 -0.09559 0.50259 38 3PY 0.12532 0.32326 0.41079 0.30368 -0.22077 39 3PZ -0.00001 0.00005 0.00004 -0.00001 -0.00003 40 4XX -0.00320 -0.00663 0.00177 0.00516 -0.00757 41 4YY 0.00764 0.01163 0.00236 -0.00577 -0.00234 42 4ZZ -0.00080 0.00080 0.00252 0.00339 0.00222 43 4XY -0.00279 -0.01419 -0.00919 -0.00399 -0.00364 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00579 0.05434 -0.02131 0.02833 0.07584 47 2S 0.00712 -0.09121 0.03168 -0.05251 -0.12178 48 2PX -0.08884 -0.17761 0.01052 -0.06006 -0.24382 49 2PY 0.01742 -0.03070 0.03740 -0.03591 0.01900 50 2PZ 0.00001 -0.00003 0.00000 0.00001 0.00000 51 3S -0.31265 -0.87464 0.44013 -0.34681 -1.17656 52 3PX -0.03134 -0.47754 0.04710 -0.30862 -1.10135 53 3PY 0.03662 -0.09283 -0.04647 -0.34903 0.07928 54 3PZ 0.00003 -0.00007 -0.00001 -0.00003 -0.00004 55 4XX 0.00898 0.01969 0.00031 0.00226 -0.00283 56 4YY -0.01060 -0.01171 -0.00198 0.00136 0.01317 57 4ZZ 0.00204 0.00059 -0.00118 0.00066 0.00158 58 4XY -0.00187 0.00173 0.00842 -0.00499 0.00046 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.03337 0.02940 -0.01372 -0.08985 -0.01806 62 2S -0.05669 -0.04489 0.00090 0.14596 0.06228 63 2PX -0.10266 -0.05811 0.08407 -0.01223 0.05686 64 2PY -0.13519 -0.08960 0.15039 0.14507 -0.01539 65 2PZ -0.00004 -0.00001 0.00003 0.00000 -0.00002 66 3S -0.46028 -0.49724 0.52004 1.37618 -0.17150 67 3PX -0.30485 0.07714 0.07982 0.17493 0.53625 68 3PY -0.49714 -0.30466 0.56542 0.57610 0.30624 69 3PZ -0.00011 -0.00002 0.00009 0.00005 0.00004 70 4XX -0.00632 -0.00452 -0.00317 -0.01625 -0.00848 71 4YY 0.00724 0.01175 0.00484 0.00150 -0.00090 72 4ZZ 0.00275 -0.00091 -0.00267 0.00071 0.00352 73 4XY -0.00167 0.02096 -0.01676 -0.00112 0.00017 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00956 0.02692 0.00757 0.01902 -0.01927 77 2S 0.02887 -0.05882 -0.03948 -0.05444 0.00049 78 2PX -0.06007 0.04831 -0.01719 -0.13869 -0.07135 79 2PY 0.01909 -0.07784 0.15533 0.02433 0.06328 80 2PZ 0.00000 -0.00001 0.00001 0.00002 0.00004 81 3S -0.07956 -0.13547 0.20010 -0.09498 0.74936 82 3PX -0.02201 0.21507 -0.25414 -0.26601 0.09300 83 3PY 0.24555 -0.09583 -0.02189 -0.15031 -0.04486 84 3PZ 0.00004 0.00000 -0.00003 0.00000 0.00005 85 4XX 0.00719 -0.00458 -0.00605 0.03044 0.00625 86 4YY -0.01366 0.01631 0.01115 -0.02733 -0.00254 87 4ZZ 0.00222 -0.00493 -0.00100 -0.00065 -0.00143 88 4XY -0.00990 -0.02164 0.02425 0.00737 0.01156 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00924 -0.02759 -0.01661 0.03963 0.01951 92 2S -0.00900 0.06706 0.02468 -0.06941 -0.04918 93 2PX 0.01719 0.07438 -0.07359 -0.00112 -0.08472 94 2PY -0.04660 0.02144 0.06158 -0.03331 0.00775 95 2PZ -0.00003 0.00003 0.00001 0.00000 0.00001 96 3S -0.15109 0.19617 0.19468 -0.67582 -0.24070 97 3PX -0.09908 0.00977 -0.21200 0.11450 -0.07486 98 3PY -0.01471 -0.02929 0.28756 0.04469 0.02364 99 3PZ -0.00003 0.00002 0.00004 0.00001 0.00002 100 4XX 0.00793 -0.00596 0.00244 -0.00178 0.00603 101 4YY -0.00519 -0.00608 -0.00411 0.00788 0.00162 102 4ZZ -0.00191 0.00462 0.00263 -0.00811 -0.00451 103 4XY -0.00825 0.00350 0.00907 0.01030 -0.00367 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00552 0.00912 0.00391 -0.02227 -0.00836 107 2S 0.01256 -0.01999 -0.01549 0.03289 0.01809 108 2PX -0.06376 -0.04591 0.00039 0.04472 0.03795 109 2PY 0.01030 0.01260 -0.00593 0.05333 -0.02134 110 2PZ 0.00001 -0.00001 0.00000 0.00001 -0.00001 111 3S 0.03379 -0.09020 0.02216 0.31236 0.07966 112 3PX -0.03089 -0.05202 0.03770 0.07423 0.06088 113 3PY 0.02440 -0.01564 -0.04047 0.14900 0.00785 114 3PZ 0.00002 -0.00002 -0.00001 0.00002 -0.00001 115 4XX -0.00110 0.00089 -0.00517 -0.00598 -0.00138 116 4YY 0.00282 0.00022 0.00000 -0.00328 0.00086 117 4ZZ -0.00257 0.00216 0.00078 -0.01111 -0.00267 118 4XY 0.00359 -0.00129 -0.00366 0.00451 0.00158 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S -0.03697 -0.00321 0.01851 -0.01914 0.01033 122 2S 0.05226 0.00362 -0.03337 0.02827 -0.02349 123 2PX -0.16200 -0.00832 -0.14526 0.06290 -0.01932 124 2PY -0.07834 0.06877 -0.03026 0.01553 -0.07903 125 2PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 126 3S 0.47278 0.00996 -0.17331 0.19173 -0.04736 127 3PX -0.26418 0.02536 -0.31817 0.18989 -0.10036 128 3PY -0.11331 0.08237 0.02008 -0.04335 -0.09394 129 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 130 4XX -0.01223 0.00095 0.00098 0.00416 -0.00500 131 4YY -0.00986 -0.00749 0.01259 -0.01459 0.01180 132 4ZZ -0.01795 -0.00133 0.00424 -0.01117 0.00127 133 4XY 0.01129 -0.00780 0.00629 -0.00134 0.00674 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.07728 0.00059 -0.04566 0.04613 -0.01630 137 2S -0.77198 0.02748 -0.45074 0.20635 -0.10584 138 11 H 1S 0.02078 0.05454 0.04333 0.01714 -0.01706 139 2S 0.21774 0.82870 1.06735 0.78540 -0.59167 140 12 H 1S -0.01388 0.06762 0.05280 -0.02234 -0.02065 141 2S -0.11948 0.58440 0.86865 -0.36423 -0.70333 142 13 H 1S 0.01268 0.07872 -0.04795 -0.04548 -0.02869 143 2S 0.84180 0.67759 -0.87554 -1.29039 -0.46859 144 14 H 1S 0.03210 0.06720 -0.00727 0.02710 0.02861 145 2S 0.30041 1.07788 -0.22500 0.54648 1.72345 146 15 N 1S 0.06777 -0.07238 0.05869 -0.00645 0.04166 147 2S -0.09774 0.12908 -0.09483 -0.01695 -0.07010 148 2PX -0.11603 0.02426 0.12929 -0.20459 0.17502 149 2PY -0.19255 0.01715 0.00698 0.00118 0.08063 150 2PZ -0.00003 0.00000 0.00001 -0.00002 0.00002 151 3S -1.01795 0.91486 -0.82542 0.25044 -0.55915 152 3PX -0.32305 0.03117 0.41717 -0.54558 0.42105 153 3PY -0.41580 0.03241 0.15416 -0.14205 0.29351 154 3PZ -0.00008 0.00001 0.00006 -0.00008 0.00005 155 4XX 0.01080 -0.01085 0.02020 -0.02057 0.00526 156 4YY 0.01569 -0.01672 0.00285 0.01512 0.00989 157 4ZZ 0.01921 -0.01272 0.01270 -0.01104 0.00847 158 4XY 0.00022 0.00659 -0.01260 0.01244 -0.00526 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.02375 -0.04324 0.08993 -0.09861 0.05004 162 2S 0.06561 -0.41853 1.05083 -1.02034 0.98702 163 17 H 1S 0.07784 -0.04984 -0.02008 0.08521 -0.01013 164 2S 1.25422 -0.58336 -0.04561 0.60308 -0.40067 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.18461 0.19754 0.24038 0.25475 0.28250 1 1 C 1S 0.00001 0.00222 0.06193 0.09612 0.02225 2 2S -0.00002 0.02507 -0.13096 -0.20021 -0.05762 3 2PX -0.00002 0.07491 0.18807 0.00179 -0.19493 4 2PY -0.00005 -0.05900 0.09677 -0.11828 0.14711 5 2PZ 0.39565 -0.00004 -0.00002 -0.00003 0.00000 6 3S -0.00017 -0.62995 -0.72866 -0.91655 -0.39114 7 3PX -0.00013 -0.93242 0.69662 -0.04508 -0.40646 8 3PY -0.00002 0.08443 0.44056 -0.03100 1.07654 9 3PZ 0.61725 -0.00012 0.00004 -0.00004 0.00010 10 4XX 0.00000 0.00277 0.01497 0.00338 -0.01721 11 4YY 0.00000 -0.01480 -0.01751 0.01147 0.01583 12 4ZZ 0.00000 0.00233 -0.00018 -0.00738 0.00090 13 4XY 0.00000 0.00639 -0.02214 0.03979 -0.04198 14 4XZ -0.00486 0.00000 0.00000 0.00001 -0.00001 15 4YZ -0.00129 0.00000 -0.00001 0.00001 0.00000 16 2 C 1S -0.00001 0.06977 -0.07402 -0.00752 -0.03666 17 2S 0.00000 -0.17863 0.12147 0.01853 0.07093 18 2PX 0.00001 0.06146 0.00326 0.00136 -0.10780 19 2PY 0.00004 0.19098 -0.01168 -0.01895 0.22952 20 2PZ -0.27193 0.00005 0.00001 0.00001 0.00002 21 3S 0.00023 -0.11210 1.27300 -0.01453 0.71142 22 3PX 0.00000 0.56380 0.00195 -0.58756 -0.75380 23 3PY 0.00015 1.38871 -0.13841 -0.12645 0.81766 24 3PZ -0.52413 0.00027 0.00003 -0.00005 0.00005 25 4XX 0.00000 0.01529 -0.02374 0.01884 0.00721 26 4YY -0.00001 0.00801 0.01169 -0.01843 -0.01938 27 4ZZ 0.00000 -0.00723 0.00258 -0.00079 0.00592 28 4XY 0.00000 -0.00167 0.01299 0.01321 0.02232 29 4XZ 0.00414 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.02125 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00001 -0.07586 0.02496 -0.02957 -0.05024 32 2S 0.00002 0.18279 -0.06194 0.03413 0.04192 33 2PX -0.00001 0.07540 0.14622 -0.05734 0.03372 34 2PY -0.00003 -0.08221 -0.04422 0.18913 0.08729 35 2PZ 0.23915 -0.00002 0.00000 0.00002 0.00001 36 3S 0.00003 0.32108 -0.23387 0.85762 1.71757 37 3PX 0.00007 0.67709 0.58698 -0.31437 0.20872 38 3PY -0.00014 -1.12402 0.11207 1.03576 0.59335 39 3PZ 0.46924 -0.00013 0.00003 0.00010 0.00009 40 4XX 0.00000 -0.01375 0.01994 0.00806 0.00033 41 4YY 0.00000 -0.00949 -0.01280 -0.00963 -0.00159 42 4ZZ 0.00000 0.00639 -0.00227 -0.00112 -0.00137 43 4XY 0.00000 -0.01639 -0.00676 -0.00355 -0.02830 44 4XZ 0.01043 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.01060 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.05119 0.02999 0.03798 0.01249 47 2S -0.00003 -0.15022 -0.04548 -0.01859 0.01453 48 2PX 0.00000 0.00045 0.06383 0.10300 0.05431 49 2PY 0.00003 0.04764 -0.01972 0.01737 0.19365 50 2PZ -0.23401 0.00002 0.00002 0.00001 0.00003 51 3S -0.00017 0.16563 -0.72061 -1.51291 -0.70761 52 3PX -0.00014 -0.90468 0.19791 0.73168 0.63510 53 3PY 0.00003 0.10953 -0.21495 0.06740 1.09899 54 3PZ -0.44407 -0.00003 0.00001 0.00007 0.00019 55 4XX 0.00000 0.00076 -0.00436 -0.01124 -0.00005 56 4YY 0.00000 0.02137 0.00746 0.00979 -0.00302 57 4ZZ 0.00000 -0.00742 -0.00014 0.00365 0.00370 58 4XY 0.00000 0.00659 -0.01628 0.02256 0.02139 59 4XZ -0.01425 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00013 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00001 -0.03209 -0.03701 0.02783 0.03892 62 2S 0.00003 0.10228 0.05464 -0.07183 -0.05273 63 2PX -0.00001 0.06055 0.03432 0.17664 -0.14318 64 2PY -0.00002 0.05849 -0.04714 0.05872 -0.02181 65 2PZ 0.23596 0.00000 -0.00002 0.00002 -0.00002 66 3S 0.00011 -0.39016 0.76127 -0.23514 -0.91323 67 3PX 0.00008 0.56956 0.07240 1.11650 -0.44501 68 3PY 0.00004 0.75310 -0.27445 -0.58703 -0.57430 69 3PZ 0.47760 0.00011 -0.00006 0.00000 -0.00011 70 4XX 0.00000 -0.00376 0.00043 0.02414 0.01482 71 4YY 0.00000 -0.01277 -0.00128 -0.02109 -0.01363 72 4ZZ 0.00001 0.00610 -0.00072 -0.00114 0.00129 73 4XY 0.00000 0.00525 0.01109 0.01110 -0.02716 74 4XZ 0.01310 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.01310 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00083 0.03622 -0.13106 -0.02669 77 2S 0.00000 -0.03939 -0.04661 0.23890 0.03142 78 2PX 0.00001 -0.01974 0.02615 -0.03857 0.05876 79 2PY 0.00005 0.01043 -0.04552 -0.08245 0.19107 80 2PZ -0.36542 0.00003 0.00003 -0.00001 0.00003 81 3S 0.00009 0.64308 -0.81856 2.22453 0.15260 82 3PX 0.00006 0.52896 0.03043 0.36216 -0.01052 83 3PY 0.00003 -0.65066 0.06831 0.21113 0.99817 84 3PZ -0.54240 0.00000 0.00006 0.00007 0.00014 85 4XX 0.00000 0.00613 0.00240 -0.01633 0.01954 86 4YY 0.00000 0.00231 0.00880 -0.01475 -0.03444 87 4ZZ 0.00000 -0.00543 -0.00362 0.01351 0.00690 88 4XY 0.00000 -0.00625 -0.01862 -0.01963 0.02827 89 4XZ 0.00028 0.00000 0.00000 -0.00001 0.00001 90 4YZ -0.01586 0.00000 0.00000 -0.00001 0.00000 91 7 C 1S -0.00001 -0.01370 -0.13160 -0.04999 0.02445 92 2S 0.00001 0.02660 0.18579 0.05749 -0.04225 93 2PX -0.00001 -0.00298 -0.10628 0.12701 -0.17748 94 2PY 0.00005 -0.01620 0.29589 -0.10432 0.18753 95 2PZ -0.23959 0.00003 0.00011 0.00002 0.00001 96 3S 0.00016 -0.09644 2.11629 0.99527 -0.44488 97 3PX -0.00006 -0.42468 0.01854 -0.14635 -0.05962 98 3PY 0.00003 -0.33350 0.46707 -0.67810 0.31032 99 3PZ -0.32704 -0.00003 0.00018 -0.00006 0.00003 100 4XX -0.00001 -0.00274 -0.02718 -0.00842 0.00332 101 4YY 0.00000 -0.00545 -0.02345 -0.00655 0.00627 102 4ZZ 0.00001 0.00548 0.02745 0.01239 -0.00684 103 4XY 0.00000 0.00001 0.02127 -0.02985 0.03960 104 4XZ 0.01877 0.00000 0.00000 -0.00001 0.00001 105 4YZ -0.00223 0.00000 -0.00001 0.00000 0.00000 106 8 O 1S 0.00001 0.02957 0.01961 0.05144 -0.02542 107 2S -0.00001 -0.04807 -0.01818 -0.07948 0.03933 108 2PX -0.00001 -0.06921 0.04114 -0.13827 0.08147 109 2PY -0.00003 0.03210 -0.14725 -0.07277 0.08316 110 2PZ 0.12528 -0.00001 -0.00005 -0.00002 0.00001 111 3S -0.00009 -0.42738 -0.31959 -0.84845 0.37817 112 3PX -0.00001 -0.09410 0.02190 -0.26603 0.18423 113 3PY -0.00006 -0.12420 -0.27190 -0.30468 0.14092 114 3PZ 0.14880 -0.00003 -0.00008 -0.00006 0.00002 115 4XX 0.00000 0.00770 -0.00505 0.02300 -0.01548 116 4YY 0.00000 0.00371 0.00770 -0.00399 0.00146 117 4ZZ 0.00000 0.00988 0.02426 0.02138 -0.01079 118 4XY 0.00000 -0.01050 0.00017 -0.00539 -0.00994 119 4XZ -0.00279 0.00000 0.00000 0.00000 0.00000 120 4YZ -0.00692 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 -0.00376 0.05900 -0.00740 0.01320 122 2S -0.00001 -0.00021 -0.13469 0.03389 -0.05499 123 2PX -0.00003 -0.01182 -0.26922 0.04473 -0.09579 124 2PY 0.00002 0.05486 0.24197 0.02803 0.09465 125 2PZ 0.07210 0.00000 0.00001 -0.00001 0.00001 126 3S -0.00003 0.07505 -0.64441 0.05607 -0.05948 127 3PX -0.00004 0.04870 -0.48689 0.07996 -0.11202 128 3PY 0.00003 0.07888 0.47834 0.05408 0.09247 129 3PZ 0.09253 0.00000 0.00004 0.00000 0.00001 130 4XX 0.00000 -0.00234 0.01042 -0.00692 0.01158 131 4YY -0.00001 -0.00727 -0.00192 0.00050 -0.01028 132 4ZZ 0.00000 -0.00040 0.01057 0.01618 -0.01355 133 4XY 0.00000 -0.00337 -0.02034 -0.00439 -0.00846 134 4XZ -0.00576 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.01071 0.00000 -0.00001 0.00000 0.00000 136 10 H 1S -0.00001 -0.00935 -0.04599 -0.04077 0.02325 137 2S -0.00005 -0.06087 -0.35351 0.02991 -0.09475 138 11 H 1S 0.00000 -0.03492 0.00426 0.00987 0.08075 139 2S -0.00013 -1.49883 -0.20736 0.81986 -0.03355 140 12 H 1S 0.00000 0.07443 0.02117 -0.01048 0.04611 141 2S -0.00004 1.72024 -0.56126 -0.38968 0.33080 142 13 H 1S -0.00001 -0.04622 0.00457 0.00369 -0.06976 143 2S -0.00021 -0.89990 -0.12703 -0.12139 0.91211 144 14 H 1S 0.00000 0.03397 -0.01923 -0.04722 -0.00868 145 2S 0.00025 0.81543 -0.02218 -0.35067 -0.41550 146 15 N 1S 0.00000 -0.00018 -0.01880 0.03370 0.01933 147 2S -0.00001 -0.01411 0.05508 -0.03087 -0.05644 148 2PX -0.00002 -0.08382 -0.00576 -0.04620 -0.11119 149 2PY -0.00002 -0.09125 -0.11029 0.05652 0.22742 150 2PZ 0.09710 -0.00003 -0.00002 0.00000 0.00002 151 3S 0.00000 0.26202 0.15903 -0.65614 -0.30308 152 3PX -0.00007 -0.23889 -0.01052 -0.34707 -0.40368 153 3PY -0.00004 -0.35400 -0.26186 0.38046 0.52740 154 3PZ 0.21251 -0.00008 -0.00005 0.00002 0.00004 155 4XX 0.00000 -0.00782 -0.00326 -0.01706 -0.00363 156 4YY 0.00000 0.00558 0.00017 0.02797 0.00817 157 4ZZ 0.00000 -0.00304 0.00384 0.01636 -0.00418 158 4XY 0.00000 0.00298 0.01039 -0.01241 -0.00595 159 4XZ -0.01113 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.02189 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00001 -0.03115 -0.02843 -0.04833 -0.03266 162 2S -0.00007 -0.36242 -0.14276 -0.08082 -0.48807 163 17 H 1S 0.00001 0.04649 0.02492 0.02124 -0.00908 164 2S 0.00008 0.59601 0.25741 0.15078 -0.35753 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.30502 0.33185 0.34640 0.38411 0.40705 1 1 C 1S -0.01364 0.04272 -0.03560 -0.12364 0.05945 2 2S -0.03351 -0.09118 -0.01615 0.10369 -0.11481 3 2PX 0.04786 -0.19070 0.00475 -0.06389 0.22021 4 2PY -0.03676 -0.06126 -0.24687 0.16524 0.15795 5 2PZ -0.00003 -0.00003 -0.00004 0.00000 0.00004 6 3S 0.33420 -1.02222 1.59917 3.21014 -0.64496 7 3PX 0.03459 -1.23607 0.99870 -1.18193 1.22621 8 3PY 0.19833 0.04801 -1.81178 1.54370 1.24002 9 3PZ -0.00002 -0.00011 -0.00015 0.00010 0.00027 10 4XX -0.04532 -0.02472 -0.01910 -0.02837 0.02247 11 4YY 0.01458 0.01698 -0.00418 -0.03212 -0.00355 12 4ZZ 0.00591 -0.00121 0.00803 0.02417 -0.01033 13 4XY 0.00949 0.00108 -0.02494 0.01480 0.01184 14 4XZ -0.00001 0.00000 -0.00001 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 16 2 C 1S 0.04157 -0.03173 0.01708 -0.01954 -0.05230 17 2S -0.06458 0.01833 0.06171 -0.07404 0.03628 18 2PX -0.17496 0.10406 0.05506 0.26491 0.12645 19 2PY -0.05120 0.14502 0.03013 -0.17641 0.05650 20 2PZ -0.00001 0.00003 0.00000 0.00000 0.00003 21 3S -1.04037 0.85115 -1.68532 1.90878 1.82218 22 3PX -1.06269 0.16549 1.40238 0.65986 0.42111 23 3PY -0.02293 1.23302 -0.98715 0.13334 0.41418 24 3PZ -0.00006 0.00018 0.00000 0.00007 0.00007 25 4XX 0.01779 0.02388 -0.01909 0.00197 -0.00975 26 4YY -0.01257 -0.02846 0.00447 -0.00373 0.01046 27 4ZZ 0.00026 -0.00073 0.00986 -0.00059 0.00010 28 4XY -0.01779 -0.01271 -0.03055 -0.01777 0.01695 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ -0.00001 -0.00001 0.00000 0.00000 0.00000 31 3 C 1S -0.01225 0.02856 0.03874 0.01605 0.05354 32 2S 0.02022 -0.01873 -0.03526 0.02184 -0.07418 33 2PX -0.16816 -0.12788 0.06640 0.02110 0.07363 34 2PY -0.06227 -0.14228 -0.04152 0.08130 -0.15021 35 2PZ -0.00002 -0.00003 0.00000 0.00001 -0.00002 36 3S 0.53699 -0.95497 -1.48717 -0.72550 -1.16260 37 3PX -1.21986 0.02304 0.01148 1.17970 1.15778 38 3PY -0.65937 -0.54494 -0.40043 0.51574 -0.65637 39 3PZ -0.00019 -0.00007 -0.00005 0.00016 0.00001 40 4XX -0.03005 0.01906 0.00446 0.02505 0.00772 41 4YY 0.03024 -0.01886 0.00095 -0.02636 -0.00137 42 4ZZ 0.00104 0.00165 -0.00001 0.00387 -0.00293 43 4XY 0.00954 -0.00299 0.02872 0.01496 -0.02583 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.06743 0.02195 -0.00934 0.02229 -0.04581 47 2S 0.08740 -0.03163 0.05974 0.02701 0.06281 48 2PX -0.16008 0.11371 -0.10114 -0.02961 -0.12634 49 2PY -0.00520 -0.08400 -0.15123 0.11171 0.22567 50 2PZ -0.00001 0.00000 -0.00003 0.00001 0.00002 51 3S 1.91632 -0.47610 -0.73664 -1.21006 1.06914 52 3PX -0.69018 0.75372 -0.11770 0.26375 -0.80097 53 3PY 0.19725 -1.41686 -1.24895 0.05609 0.20835 54 3PZ -0.00001 -0.00013 -0.00018 0.00002 -0.00003 55 4XX 0.01549 0.01438 -0.02439 -0.02565 -0.00479 56 4YY -0.02486 -0.01287 0.01212 0.02374 -0.00715 57 4ZZ 0.00226 0.00080 0.00732 0.00396 0.00542 58 4XY 0.01225 -0.03965 -0.00636 -0.00782 -0.01697 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 61 5 C 1S 0.02239 -0.08369 0.00931 0.00120 0.02780 62 2S -0.04033 0.08228 -0.05500 0.04247 -0.12985 63 2PX -0.11945 -0.10344 0.09423 0.06225 0.11432 64 2PY 0.13507 -0.21365 -0.06961 -0.10149 0.01837 65 2PZ 0.00001 -0.00004 0.00000 -0.00001 0.00001 66 3S -0.43026 2.44620 0.56218 -0.63368 -0.23373 67 3PX -0.78632 -0.59384 0.95356 0.50114 -1.11961 68 3PY 0.88081 -1.18655 -1.21903 -0.62466 0.35061 69 3PZ 0.00004 -0.00021 -0.00009 -0.00005 -0.00004 70 4XX -0.01895 -0.02048 -0.00082 0.01463 -0.02534 71 4YY 0.02204 0.00710 -0.01344 -0.00824 0.02428 72 4ZZ 0.00037 0.00385 0.00594 -0.00041 -0.00692 73 4XY -0.01033 0.01482 -0.00678 -0.03472 -0.03717 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00132 0.00790 -0.08707 0.04092 -0.01686 77 2S 0.02035 -0.02171 0.00440 -0.02127 0.05781 78 2PX -0.15040 -0.27441 -0.02819 0.18432 -0.23938 79 2PY -0.00001 -0.06911 0.28555 0.14629 0.14574 80 2PZ 0.00000 -0.00003 0.00004 0.00003 -0.00001 81 3S -0.51192 -0.21926 3.10329 -1.14879 -0.85604 82 3PX -0.46046 -1.30141 -0.86610 1.56221 -0.61849 83 3PY 0.08688 -0.22732 1.78380 1.02960 1.63859 84 3PZ 0.00000 -0.00013 0.00017 0.00027 0.00018 85 4XX 0.00219 0.02152 -0.00654 -0.01412 -0.04164 86 4YY -0.01554 -0.02892 -0.01230 0.01724 0.00581 87 4ZZ 0.00673 0.00401 0.01581 -0.00073 0.02002 88 4XY 0.01781 -0.01987 -0.00682 0.02696 0.01960 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00000 91 7 C 1S -0.03855 0.02734 -0.01627 0.04996 -0.03989 92 2S -0.09036 -0.13328 0.03142 -0.20196 0.07376 93 2PX -0.31110 -0.09767 -0.15239 -0.23963 0.36716 94 2PY 0.02163 -0.11047 0.10923 -0.16831 -0.15813 95 2PZ 0.00002 -0.00001 0.00001 -0.00004 0.00000 96 3S 1.44240 -0.18302 0.19692 -0.39290 1.34298 97 3PX -0.99455 -0.80819 0.11625 -1.82791 1.00552 98 3PY -0.49664 -0.68567 1.14852 -1.82891 -1.13506 99 3PZ -0.00006 -0.00014 0.00017 -0.00036 -0.00007 100 4XX -0.00209 0.00738 -0.00116 0.00692 -0.02985 101 4YY -0.01603 0.00628 -0.01192 -0.00371 0.02321 102 4ZZ 0.01653 -0.00673 0.00550 -0.00090 0.00799 103 4XY -0.00914 0.00038 0.00126 0.01425 0.00672 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.06521 0.03617 -0.02378 0.06476 0.02545 107 2S -0.07716 -0.04411 0.01405 -0.00889 0.00307 108 2PX 0.01074 -0.02596 0.08133 0.09795 -0.10647 109 2PY -0.13866 0.01418 -0.05596 -0.05280 0.03548 110 2PZ -0.00003 0.00000 -0.00001 0.00001 0.00000 111 3S -1.21062 -0.74593 0.66475 -1.75994 -0.71038 112 3PX -0.10142 -0.09227 0.19959 -0.12402 -0.40554 113 3PY -0.56719 -0.27452 0.11192 -0.63459 -0.11314 114 3PZ -0.00008 -0.00003 0.00001 -0.00005 -0.00003 115 4XX 0.01948 0.01538 -0.02124 0.03612 0.02317 116 4YY 0.00780 -0.00345 0.00599 0.01309 -0.00687 117 4ZZ 0.04088 0.01629 -0.01163 0.05467 0.02632 118 4XY -0.01873 -0.01751 0.00958 -0.02417 0.00185 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 121 9 O 1S 0.02442 -0.00163 0.02051 -0.02348 -0.03162 122 2S -0.03449 -0.01792 0.02217 0.04145 0.07203 123 2PX -0.05377 -0.00580 0.00597 0.07319 0.05284 124 2PY 0.17279 -0.03980 0.11473 0.06361 -0.04581 125 2PZ 0.00002 -0.00001 0.00002 0.00001 -0.00002 126 3S -0.39502 0.11832 -0.59039 0.37983 0.57235 127 3PX -0.06632 0.06963 -0.18546 0.39466 0.18559 128 3PY 0.41500 -0.00819 0.21602 0.09103 -0.26751 129 3PZ 0.00005 0.00000 0.00004 0.00002 -0.00005 130 4XX -0.01323 -0.01267 0.01509 -0.02633 0.01569 131 4YY 0.00570 -0.00822 0.02270 0.00065 -0.01773 132 4ZZ 0.02527 0.00037 0.02685 0.00688 0.00113 133 4XY -0.00370 0.01420 -0.01403 0.00985 -0.00783 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 10 H 1S -0.07891 -0.01571 -0.03050 -0.04362 0.03388 137 2S -0.12903 -0.15196 0.07716 -0.04031 0.13415 138 11 H 1S 0.03830 -0.03207 -0.10576 -0.07803 0.07440 139 2S 0.01930 -0.18788 -0.11137 0.16110 -0.67606 140 12 H 1S -0.07894 -0.07351 -0.07708 -0.03334 0.04311 141 2S -0.35511 0.76708 0.35743 -0.07245 0.00313 142 13 H 1S 0.02521 0.07109 -0.00494 -0.11309 -0.00615 143 2S -0.18310 0.70542 0.44563 0.34089 0.22415 144 14 H 1S 0.07893 0.03313 -0.08625 -0.12110 -0.01461 145 2S 0.26309 -0.50496 0.32827 0.04888 0.41637 146 15 N 1S -0.00040 0.00846 0.05535 -0.01146 0.03950 147 2S -0.01462 -0.01172 -0.00321 0.02834 -0.07490 148 2PX -0.10792 0.12385 -0.13128 -0.06489 -0.12677 149 2PY 0.10733 0.09695 0.15411 -0.02936 0.16883 150 2PZ 0.00000 0.00002 0.00001 -0.00002 0.00001 151 3S 0.13774 -0.21321 -1.84232 0.20189 -0.88190 152 3PX -0.10990 0.43335 -0.85652 -0.35373 -0.35785 153 3PY 0.19485 0.42319 1.31461 -0.35680 0.76906 154 3PZ 0.00001 0.00009 0.00011 -0.00007 0.00008 155 4XX -0.00221 -0.02829 -0.01114 0.02925 0.01597 156 4YY 0.00608 0.03040 0.02769 -0.02198 -0.00587 157 4ZZ -0.00544 0.00187 0.04065 -0.00559 0.00729 158 4XY -0.00232 0.02188 -0.02419 -0.01482 -0.03270 159 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 160 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 161 16 H 1S -0.01174 -0.06318 -0.11489 0.09153 0.04585 162 2S -0.36333 0.49443 -0.50970 -0.42565 -0.22834 163 17 H 1S -0.00620 0.05746 -0.05535 -0.05444 -0.13101 164 2S -0.21497 -0.58392 -0.13275 0.32588 -0.33739 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.49939 0.51263 0.52552 0.53202 0.55066 1 1 C 1S 0.00750 0.00000 -0.05673 0.01065 0.00000 2 2S 0.33110 0.00001 -0.23485 -0.24022 0.00003 3 2PX -0.10757 0.00003 0.01617 0.02044 -0.00002 4 2PY 0.14367 0.00005 0.06065 0.28472 0.00005 5 2PZ 0.00001 -0.44528 0.00001 0.00003 -0.12561 6 3S -1.39329 0.00001 1.95161 -0.27832 -0.00006 7 3PX -1.04252 0.00004 3.81764 -1.62893 -0.00015 8 3PY 2.16276 -0.00014 1.26089 2.58362 -0.00002 9 3PZ 0.00020 0.13931 0.00047 0.00021 -0.11686 10 4XX 0.02693 0.00000 -0.04369 0.00097 0.00001 11 4YY 0.03319 0.00000 -0.06450 -0.06286 0.00000 12 4ZZ -0.00031 0.00000 0.03391 0.00239 0.00000 13 4XY 0.01667 0.00000 0.01716 -0.03826 -0.00001 14 4XZ 0.00001 -0.00143 0.00000 -0.00001 -0.00815 15 4YZ 0.00001 0.00691 -0.00001 -0.00001 0.00544 16 2 C 1S -0.00050 0.00000 0.08152 -0.06478 -0.00001 17 2S 0.03429 0.00000 -0.26618 -0.14943 0.00001 18 2PX -0.02019 0.00003 -0.02995 -0.05400 0.00000 19 2PY 0.02465 0.00006 -0.22570 0.06333 0.00002 20 2PZ 0.00001 -0.42272 -0.00004 0.00000 -0.02486 21 3S 1.36809 -0.00007 -2.90530 2.25052 0.00020 22 3PX -1.27287 0.00004 -2.30977 -1.07344 0.00014 23 3PY 1.66503 -0.00012 -1.33976 1.94131 0.00004 24 3PZ 0.00010 0.36891 -0.00034 0.00015 0.14506 25 4XX 0.06365 0.00000 0.00080 -0.06714 -0.00001 26 4YY -0.01007 0.00000 -0.01834 -0.00143 0.00001 27 4ZZ -0.01620 0.00000 -0.00995 0.01923 0.00000 28 4XY -0.00974 0.00000 0.02444 0.00509 0.00001 29 4XZ 0.00001 -0.00880 0.00000 -0.00001 0.00117 30 4YZ 0.00000 -0.01739 0.00000 0.00000 -0.02071 31 3 C 1S 0.01928 0.00000 -0.06430 0.06844 0.00001 32 2S 0.09972 0.00000 -0.10388 -0.21981 -0.00002 33 2PX -0.31056 0.00003 -0.16910 0.14029 0.00002 34 2PY -0.14855 0.00004 -0.08806 -0.17642 -0.00005 35 2PZ -0.00005 -0.27641 -0.00001 -0.00003 0.37575 36 3S -1.14554 0.00005 3.02345 -1.36719 -0.00011 37 3PX -0.76611 0.00004 -1.96626 -1.09235 0.00013 38 3PY -1.43065 0.00005 1.27025 -1.96663 0.00001 39 3PZ -0.00023 0.15124 0.00000 -0.00031 -0.34767 40 4XX -0.00266 0.00000 -0.01568 -0.00763 0.00000 41 4YY 0.00124 0.00000 -0.00450 0.02701 0.00000 42 4ZZ 0.00363 0.00000 0.00698 -0.02139 0.00000 43 4XY -0.00029 0.00000 -0.01808 0.00845 0.00000 44 4XZ 0.00000 0.01337 0.00000 0.00000 0.00912 45 4YZ 0.00000 -0.00828 0.00000 0.00001 0.01665 46 4 C 1S -0.02771 0.00000 0.05975 -0.05074 0.00000 47 2S 0.09919 0.00000 -0.20560 -0.03934 -0.00001 48 2PX -0.07195 0.00003 0.18202 -0.02371 -0.00003 49 2PY 0.02579 0.00004 -0.02611 -0.38489 -0.00010 50 2PZ -0.00001 -0.28488 0.00003 -0.00008 0.48106 51 3S 0.93550 -0.00003 -2.85225 1.33478 0.00012 52 3PX -0.67027 0.00001 1.96397 -1.08465 -0.00006 53 3PY -1.92460 0.00007 -1.19948 -1.59289 0.00020 54 3PZ -0.00030 0.21955 -0.00003 -0.00027 -0.37141 55 4XX 0.01237 0.00000 0.00661 -0.00487 0.00001 56 4YY -0.00306 0.00000 -0.04632 -0.03328 -0.00001 57 4ZZ 0.00221 0.00000 0.00179 0.01426 0.00000 58 4XY -0.01987 0.00000 -0.00355 0.00316 0.00000 59 4XZ 0.00000 0.00813 0.00000 0.00000 -0.03032 60 4YZ 0.00000 -0.00406 -0.00001 -0.00001 0.00308 61 5 C 1S 0.02898 0.00000 -0.06074 0.02327 0.00000 62 2S 0.12233 0.00000 -0.28984 -0.03487 0.00002 63 2PX 0.18958 0.00002 0.18571 -0.07526 -0.00010 64 2PY -0.07497 0.00004 0.00210 0.15078 -0.00004 65 2PZ 0.00000 -0.31949 0.00003 -0.00002 0.46548 66 3S -1.10180 0.00005 3.33595 -1.54838 -0.00019 67 3PX 1.66686 -0.00011 -0.18645 2.47515 0.00007 68 3PY -0.00920 0.00000 -2.77750 -0.36260 0.00014 69 3PZ 0.00013 0.18066 -0.00041 0.00016 -0.43844 70 4XX 0.00527 0.00000 -0.04129 -0.01072 -0.00001 71 4YY 0.03661 0.00000 -0.01883 -0.00949 0.00001 72 4ZZ -0.01074 0.00000 0.01339 0.00397 0.00000 73 4XY -0.00607 0.00000 0.02093 0.02874 0.00000 74 4XZ 0.00000 0.00447 0.00000 0.00000 0.00312 75 4YZ 0.00001 0.00873 0.00000 0.00000 -0.02198 76 6 C 1S -0.02243 0.00000 0.05370 0.00268 0.00000 77 2S 0.38897 0.00000 -0.51608 -0.06239 0.00004 78 2PX -0.03446 0.00002 0.00659 0.21428 -0.00006 79 2PY 0.05395 0.00005 0.14363 0.34429 0.00004 80 2PZ -0.00001 -0.39194 0.00002 0.00004 0.09453 81 3S 0.08053 -0.00001 -1.35408 0.94995 0.00005 82 3PX 2.38204 -0.00015 -0.92599 2.56553 0.00007 83 3PY -0.12650 -0.00008 3.94758 0.12599 -0.00019 84 3PZ 0.00018 0.37224 0.00047 0.00024 0.03297 85 4XX 0.00691 0.00000 -0.08059 0.02114 0.00002 86 4YY 0.04890 0.00000 0.00475 0.01903 0.00000 87 4ZZ 0.00431 0.00000 0.00956 -0.01914 0.00000 88 4XY 0.00531 0.00000 -0.04871 -0.00493 0.00000 89 4XZ 0.00000 -0.00253 -0.00001 0.00000 0.00752 90 4YZ 0.00001 0.00145 0.00000 0.00001 0.01190 91 7 C 1S 0.01442 0.00000 -0.00371 0.03014 0.00000 92 2S 0.43275 0.00002 -0.20940 -0.29176 0.00005 93 2PX -0.16879 0.00003 -0.14649 0.24222 0.00005 94 2PY 0.50590 0.00005 0.07194 -0.07474 0.00007 95 2PZ 0.00003 -0.47779 -0.00004 0.00003 -0.64591 96 3S -1.46867 0.00004 2.25013 -0.18605 -0.00007 97 3PX 0.51828 -0.00005 1.74279 -1.01961 -0.00020 98 3PY -1.09461 -0.00002 -0.01584 -1.13080 -0.00019 99 3PZ -0.00012 0.59169 0.00019 -0.00026 0.90843 100 4XX 0.04493 0.00001 0.00499 -0.04507 0.00001 101 4YY 0.00834 0.00000 0.00265 0.03989 0.00001 102 4ZZ 0.00165 0.00000 -0.00920 -0.01450 0.00000 103 4XY 0.03917 0.00000 0.01071 0.05242 0.00000 104 4XZ 0.00001 -0.00453 0.00000 0.00000 0.00797 105 4YZ 0.00000 -0.00317 0.00000 0.00001 -0.00208 106 8 O 1S -0.01635 0.00000 -0.00619 0.02025 0.00000 107 2S 0.03271 0.00000 0.03299 0.00471 -0.00001 108 2PX 0.01249 0.00000 -0.06125 0.04983 0.00002 109 2PY 0.08775 0.00000 0.04857 0.14932 0.00000 110 2PZ 0.00001 -0.06712 -0.00001 0.00003 -0.09092 111 3S 0.09300 0.00000 0.04802 -0.89963 -0.00009 112 3PX -0.01156 0.00001 -0.17163 -0.10169 -0.00001 113 3PY 0.24758 0.00000 0.07719 -0.26470 -0.00003 114 3PZ 0.00003 -0.05932 -0.00001 -0.00002 -0.09246 115 4XX -0.02204 0.00000 0.00107 0.02372 0.00000 116 4YY 0.01766 0.00000 0.00601 -0.04648 0.00000 117 4ZZ -0.01514 -0.00001 0.00914 0.03261 -0.00001 118 4XY -0.03562 0.00000 -0.01474 -0.02481 0.00000 119 4XZ -0.00001 -0.00840 0.00000 0.00000 -0.01803 120 4YZ 0.00000 -0.02800 0.00000 -0.00001 -0.03677 121 9 O 1S -0.00816 0.00000 -0.00104 -0.01372 0.00000 122 2S -0.02681 0.00000 0.03989 0.03572 0.00002 123 2PX 0.00593 0.00001 0.02602 -0.02285 0.00002 124 2PY 0.15474 0.00001 0.00887 -0.02015 0.00002 125 2PZ 0.00003 -0.09343 -0.00001 -0.00001 -0.11389 126 3S 0.73031 -0.00005 0.02201 0.25237 -0.00004 127 3PX 0.10560 -0.00001 -0.13129 0.24133 0.00001 128 3PY -0.25018 0.00003 -0.08631 -0.04384 0.00002 129 3PZ -0.00005 -0.03955 -0.00003 0.00000 -0.07053 130 4XX 0.00185 0.00000 0.02149 0.03206 0.00000 131 4YY 0.04794 -0.00001 0.00853 -0.03732 0.00000 132 4ZZ -0.04995 0.00001 0.01436 0.00775 0.00001 133 4XY -0.07484 0.00000 -0.01447 0.02566 0.00000 134 4XZ -0.00001 -0.00306 0.00000 0.00001 -0.01305 135 4YZ 0.00002 0.01910 0.00000 -0.00001 0.02220 136 10 H 1S -0.05704 0.00000 -0.02248 0.11850 -0.00001 137 2S 0.27607 -0.00001 0.19611 -0.23046 0.00000 138 11 H 1S 0.01414 0.00000 -0.02321 0.13945 0.00003 139 2S -0.25612 0.00001 0.69098 -0.53169 -0.00005 140 12 H 1S 0.00511 0.00000 0.13249 -0.10650 0.00000 141 2S 0.25388 -0.00001 -1.03745 0.19963 0.00003 142 13 H 1S 0.12479 0.00000 -0.05810 0.07333 0.00001 143 2S -0.34472 0.00001 0.81918 -0.37546 -0.00003 144 14 H 1S -0.00389 0.00000 0.11277 -0.04946 0.00001 145 2S 0.26073 -0.00002 -0.78059 0.40938 0.00001 146 15 N 1S -0.00069 0.00000 0.01433 0.00335 0.00000 147 2S 0.06682 0.00000 0.08937 -0.00692 0.00001 148 2PX -0.02519 0.00001 0.03040 0.12237 0.00001 149 2PY -0.09944 0.00002 -0.09966 -0.04694 -0.00001 150 2PZ -0.00002 -0.14934 -0.00001 0.00000 -0.03138 151 3S 0.42653 -0.00001 -2.05426 0.33412 0.00005 152 3PX -0.12355 0.00001 -0.78227 -0.51556 0.00000 153 3PY -0.32530 0.00001 1.12718 -0.30794 0.00001 154 3PZ -0.00005 0.04941 0.00009 -0.00008 0.01856 155 4XX 0.02878 0.00000 -0.00779 -0.00467 0.00000 156 4YY 0.02062 0.00000 -0.03873 0.02106 0.00002 157 4ZZ -0.00146 0.00000 0.07633 -0.01342 -0.00001 158 4XY -0.05340 0.00000 -0.00516 -0.01543 0.00000 159 4XZ 0.00000 -0.01045 -0.00001 0.00000 -0.00775 160 4YZ 0.00000 0.01121 -0.00002 0.00000 -0.01130 161 16 H 1S 0.09602 0.00000 -0.14390 -0.02686 -0.00001 162 2S 0.00794 0.00001 -0.26224 -0.21705 0.00004 163 17 H 1S -0.10047 0.00000 -0.21754 0.04529 0.00001 164 2S 0.36570 -0.00002 -0.05080 0.40054 0.00000 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.55636 0.57743 0.59537 0.59966 0.60688 1 1 C 1S -0.01990 -0.00972 0.00001 -0.03934 -0.00805 2 2S 0.17951 0.28210 -0.00004 0.11592 0.10310 3 2PX -0.26102 0.46440 -0.00004 0.20351 0.16845 4 2PY 0.09861 0.21533 0.00001 -0.10587 -0.19592 5 2PZ 0.00002 0.00007 -0.05682 -0.00001 0.00000 6 3S 0.05464 1.01525 0.00015 -0.68207 -0.77169 7 3PX -0.28190 1.86688 -0.00008 0.43663 0.00580 8 3PY -1.24699 1.37583 0.00016 -0.82088 0.25934 9 3PZ -0.00017 0.00034 0.12381 -0.00005 0.00003 10 4XX 0.02195 0.02208 0.00000 -0.02622 -0.01538 11 4YY -0.00649 0.06132 0.00002 -0.07058 -0.01148 12 4ZZ 0.00986 -0.01551 -0.00001 0.03829 0.01455 13 4XY -0.01451 -0.02264 0.00000 -0.00064 0.02731 14 4XZ 0.00000 0.00000 0.00380 -0.00001 0.00000 15 4YZ 0.00000 0.00001 -0.01756 -0.00002 0.00000 16 2 C 1S -0.01685 0.02966 -0.00001 0.04541 0.02149 17 2S -0.06254 0.27955 -0.00004 0.15472 0.17524 18 2PX 0.02463 -0.02362 -0.00009 0.19522 0.32678 19 2PY -0.09228 0.19305 -0.00002 -0.24154 -0.13484 20 2PZ 0.00001 0.00005 0.52337 0.00008 0.00003 21 3S 0.35020 -1.81870 0.00022 -0.89342 0.63320 22 3PX 1.28270 -1.49077 0.00012 -0.11672 0.04416 23 3PY -0.34545 -0.94339 0.00009 -0.17798 0.30756 24 3PZ 0.00002 -0.00027 -0.54850 -0.00012 0.00002 25 4XX -0.04726 0.00905 -0.00001 0.03805 0.06831 26 4YY 0.01125 0.03181 -0.00002 0.07185 0.04574 27 4ZZ 0.00964 -0.00680 0.00002 -0.04092 -0.03285 28 4XY 0.03544 -0.01127 -0.00001 0.00861 -0.03465 29 4XZ 0.00000 0.00000 0.03571 0.00002 0.00000 30 4YZ 0.00001 0.00001 0.02107 0.00002 0.00001 31 3 C 1S 0.01022 -0.03064 0.00000 0.00288 0.05690 32 2S -0.14627 0.29442 -0.00007 0.32096 -0.00584 33 2PX 0.23524 0.02987 0.00000 -0.17462 -0.37182 34 2PY -0.02055 0.17912 -0.00004 -0.08297 -0.32253 35 2PZ -0.00003 0.00002 0.51882 0.00010 -0.00008 36 3S 0.01376 1.68749 -0.00002 -0.02035 -0.39516 37 3PX 1.04233 -1.48951 0.00004 0.18708 1.13334 38 3PY 0.70817 0.63320 -0.00004 0.53197 0.09425 39 3PZ 0.00021 -0.00002 -0.47176 -0.00004 0.00010 40 4XX -0.00737 0.04784 -0.00001 0.04116 0.03811 41 4YY 0.00974 0.03260 -0.00002 0.05928 0.05021 42 4ZZ -0.00911 -0.01014 0.00001 -0.02415 -0.03677 43 4XY -0.03063 0.04058 0.00001 -0.02618 0.03878 44 4XZ -0.00001 0.00001 -0.03313 0.00000 0.00001 45 4YZ 0.00000 0.00001 0.02976 0.00002 0.00002 46 4 C 1S 0.00649 0.05420 0.00000 -0.00205 -0.08227 47 2S -0.18942 0.19888 -0.00008 0.39734 -0.12610 48 2PX 0.14520 -0.02268 0.00001 -0.09886 -0.15437 49 2PY -0.04882 -0.29887 -0.00004 0.19062 -0.28240 50 2PZ -0.00005 -0.00006 0.12025 0.00004 -0.00006 51 3S 0.12305 -2.23640 0.00014 -0.68440 0.57966 52 3PX -0.11993 1.54734 -0.00002 0.12826 -0.39776 53 3PY 1.47834 -0.42565 0.00004 0.02605 0.77612 54 3PZ 0.00023 0.00007 -0.14641 -0.00001 0.00009 55 4XX 0.03199 0.00208 -0.00001 0.07723 -0.08382 56 4YY -0.05490 0.05264 0.00001 -0.01068 -0.09925 57 4ZZ -0.00253 -0.01526 -0.00001 -0.01097 0.07037 58 4XY 0.00596 -0.00338 0.00000 0.00399 -0.01325 59 4XZ 0.00001 0.00000 0.00073 0.00001 -0.00001 60 4YZ -0.00001 0.00001 -0.03377 -0.00001 -0.00003 61 5 C 1S -0.02931 -0.08947 -0.00001 0.03925 0.00042 62 2S 0.00898 0.34526 -0.00007 0.35320 -0.30639 63 2PX -0.36797 -0.27721 0.00005 -0.04050 -0.35091 64 2PY 0.13965 -0.17744 0.00005 0.07199 0.26647 65 2PZ -0.00007 -0.00006 -0.49171 -0.00010 0.00000 66 3S -0.46112 1.70802 0.00003 -0.15371 -0.44431 67 3PX -0.64509 0.05787 -0.00003 -0.26477 0.41185 68 3PY 0.45672 -1.90257 -0.00006 0.00726 0.23499 69 3PZ 0.00007 -0.00024 0.55003 0.00011 0.00007 70 4XX -0.07598 -0.01014 -0.00001 0.07184 -0.05802 71 4YY 0.00794 -0.02552 -0.00002 0.09583 -0.04157 72 4ZZ 0.02633 0.03897 0.00002 -0.04785 0.02434 73 4XY 0.02431 -0.02848 0.00000 -0.00104 -0.01579 74 4XZ -0.00001 -0.00001 0.02447 0.00002 -0.00001 75 4YZ 0.00000 -0.00001 0.02299 0.00003 -0.00001 76 6 C 1S 0.03317 0.07874 0.00000 0.00254 0.01074 77 2S 0.07779 0.19502 -0.00005 0.20298 -0.18693 78 2PX -0.50532 -0.19935 -0.00001 0.24666 -0.06621 79 2PY 0.31937 0.11083 -0.00003 0.39263 -0.10902 80 2PZ -0.00001 -0.00001 -0.39544 0.00000 -0.00002 81 3S 0.36788 -2.08012 -0.00008 0.25277 0.44493 82 3PX -0.44653 -0.15895 0.00011 -0.87554 0.16002 83 3PY -0.97414 2.48650 0.00010 -0.71803 0.03145 84 3PZ -0.00018 0.00033 0.30189 -0.00012 0.00001 85 4XX 0.07536 0.08421 -0.00001 0.02302 0.02712 86 4YY 0.02430 0.04169 -0.00001 0.04027 -0.02135 87 4ZZ -0.02547 -0.03651 0.00000 -0.01436 -0.01079 88 4XY -0.01837 0.02315 0.00000 0.00335 0.00284 89 4XZ 0.00001 0.00001 -0.01645 0.00000 0.00000 90 4YZ 0.00000 0.00001 -0.00095 0.00001 0.00000 91 7 C 1S 0.00564 -0.03173 0.00000 -0.00909 -0.01379 92 2S 0.32927 0.03636 0.00007 -0.27687 0.07524 93 2PX -0.07771 0.13643 -0.00002 -0.01095 -0.17150 94 2PY 0.00613 -0.04092 0.00005 -0.20624 0.04490 95 2PZ 0.00008 0.00002 -0.00651 -0.00003 -0.00002 96 3S -0.74677 1.33444 -0.00020 0.92653 -0.07747 97 3PX -0.27145 0.97265 0.00001 0.22298 0.75882 98 3PY -0.04692 -0.52089 -0.00024 0.94457 -0.02239 99 3PZ -0.00016 -0.00001 -0.02090 0.00015 0.00007 100 4XX 0.05498 -0.04017 0.00001 -0.02224 -0.00010 101 4YY -0.00533 0.01916 0.00000 -0.01438 -0.02376 102 4ZZ 0.00852 0.01391 0.00000 0.00028 0.00720 103 4XY -0.01453 0.00355 0.00001 -0.02367 -0.02186 104 4XZ 0.00000 -0.00001 -0.00545 -0.00001 0.00000 105 4YZ 0.00000 0.00000 0.00472 0.00000 -0.00001 106 8 O 1S 0.00643 0.01200 0.00000 -0.00405 -0.00496 107 2S -0.01261 -0.03121 0.00000 0.02338 -0.02040 108 2PX 0.06085 -0.07499 0.00001 -0.03069 -0.09434 109 2PY -0.11587 0.02809 0.00000 -0.02661 0.00314 110 2PZ 0.00001 0.00000 0.04175 -0.00001 -0.00001 111 3S 0.00445 -0.26615 -0.00007 0.25268 0.27844 112 3PX 0.00025 -0.23819 -0.00002 0.04908 -0.02123 113 3PY -0.02680 -0.04386 0.00001 -0.00546 0.12107 114 3PZ 0.00001 -0.00002 -0.02414 -0.00001 0.00001 115 4XX -0.00494 0.00178 0.00000 0.00943 -0.01433 116 4YY 0.02169 -0.01708 0.00000 0.01075 0.01982 117 4ZZ -0.00722 0.00716 0.00000 0.00726 -0.01987 118 4XY 0.00574 0.00366 0.00000 0.01916 0.00672 119 4XZ 0.00000 0.00000 -0.00680 0.00000 0.00000 120 4YZ 0.00001 0.00000 0.00191 0.00000 0.00001 121 9 O 1S -0.00625 -0.00855 0.00000 0.01131 0.00188 122 2S 0.12140 0.04270 -0.00002 0.01257 -0.06771 123 2PX 0.12236 0.01076 -0.00001 0.02913 -0.02609 124 2PY 0.06560 -0.01172 0.00002 -0.06059 -0.02119 125 2PZ 0.00004 -0.00001 -0.07248 -0.00002 -0.00001 126 3S -0.12212 0.20700 0.00017 -0.50696 0.25310 127 3PX -0.04430 0.01802 0.00006 -0.23143 -0.02929 128 3PY -0.04724 -0.13335 -0.00005 0.12266 -0.08080 129 3PZ 0.00000 -0.00002 0.06088 0.00003 -0.00002 130 4XX -0.01538 0.01850 0.00000 0.00291 -0.00900 131 4YY 0.07671 -0.00460 0.00000 -0.02069 -0.00444 132 4ZZ 0.03465 0.00789 -0.00001 0.04017 -0.03277 133 4XY -0.02816 -0.01446 -0.00001 0.02987 -0.01580 134 4XZ 0.00000 0.00000 0.01053 0.00001 0.00000 135 4YZ 0.00000 -0.00001 0.00441 -0.00001 0.00000 136 10 H 1S -0.17108 0.02035 0.00001 0.00179 0.01337 137 2S 0.20480 0.09786 0.00002 -0.09271 0.10043 138 11 H 1S 0.15290 -0.05754 -0.00005 0.22781 0.12946 139 2S -0.10357 0.62842 -0.00003 0.10845 -0.22525 140 12 H 1S 0.09350 0.01082 -0.00006 0.29542 0.10007 141 2S 0.03196 -0.60379 0.00002 -0.10625 0.16635 142 13 H 1S 0.03664 -0.26683 -0.00007 0.36392 -0.19449 143 2S -0.01246 0.92125 -0.00001 0.01955 -0.17326 144 14 H 1S 0.12379 0.04306 -0.00004 0.20274 -0.39374 145 2S -0.20872 -0.48691 0.00002 -0.07459 0.24118 146 15 N 1S 0.01049 0.01032 0.00000 0.00614 -0.00241 147 2S 0.13249 0.07214 -0.00001 0.02598 -0.02045 148 2PX 0.00663 0.06152 0.00003 0.01932 0.00868 149 2PY -0.16373 -0.03811 0.00006 -0.04884 -0.00620 150 2PZ -0.00002 -0.00001 -0.35371 -0.00007 0.00000 151 3S -0.09035 -0.99295 0.00001 -0.00121 -0.00672 152 3PX 0.07124 -0.42285 0.00000 -0.04616 0.00943 153 3PY 0.50281 0.50033 -0.00011 0.28961 -0.07046 154 3PZ 0.00007 0.00004 0.27290 0.00009 -0.00001 155 4XX -0.01041 0.00007 0.00000 -0.02657 -0.01669 156 4YY 0.09362 0.01912 -0.00002 0.05446 0.00081 157 4ZZ 0.01374 0.01289 0.00000 -0.00600 0.00029 158 4XY -0.04929 -0.01101 0.00001 -0.02401 0.03820 159 4XZ -0.00001 0.00000 -0.00146 0.00000 0.00000 160 4YZ 0.00001 0.00000 0.01572 0.00001 0.00000 161 16 H 1S -0.11328 -0.05567 0.00003 -0.16495 -0.04150 162 2S 0.31181 -0.04664 0.00000 0.02179 0.06392 163 17 H 1S -0.04475 -0.07055 0.00000 0.05410 0.08582 164 2S -0.14991 -0.06811 0.00000 -0.02749 -0.06100 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.61957 0.64127 0.64165 0.66289 0.66448 1 1 C 1S -0.00114 -0.00306 0.00002 0.00002 0.02559 2 2S 0.05121 -0.28553 0.00188 0.00011 0.17204 3 2PX 0.27641 -0.00751 0.00003 -0.00015 -0.19418 4 2PY 0.12972 0.22231 -0.00147 0.00017 0.20899 5 2PZ 0.00004 0.00083 0.11573 0.14907 -0.00010 6 3S 0.09016 -1.45007 0.00951 -0.00019 -0.02406 7 3PX -0.18657 1.10958 -0.00727 0.00058 0.80990 8 3PY -0.40181 -0.31951 0.00218 -0.00068 -0.84222 9 3PZ -0.00007 -0.00087 -0.13225 -0.29717 0.00017 10 4XX 0.00493 -0.11205 0.00073 0.00002 0.03439 11 4YY 0.01208 -0.03675 0.00024 0.00003 0.03902 12 4ZZ -0.00512 0.04202 -0.00027 -0.00001 -0.01861 13 4XY -0.01775 0.00034 -0.00001 0.00000 -0.00078 14 4XZ 0.00000 0.00012 0.02032 -0.00730 0.00001 15 4YZ 0.00000 -0.00004 -0.00518 0.00664 0.00000 16 2 C 1S 0.03195 -0.04745 0.00031 -0.00002 -0.02777 17 2S -0.30442 -0.33661 0.00221 0.00015 0.23846 18 2PX -0.34586 0.28724 -0.00195 0.00000 -0.11096 19 2PY 0.06329 0.00522 -0.00008 0.00018 0.14700 20 2PZ -0.00003 0.00274 0.41054 -0.56247 0.00037 21 3S -0.21314 0.85374 -0.00558 -0.00050 -0.64204 22 3PX 0.11638 0.08406 -0.00051 0.00009 0.42128 23 3PY -0.48456 -0.07130 0.00054 -0.00019 -0.11447 24 3PZ -0.00003 -0.00276 -0.41431 0.96181 -0.00060 25 4XX 0.00875 -0.07050 0.00046 0.00001 0.02179 26 4YY -0.02966 -0.09366 0.00061 -0.00002 -0.03020 27 4ZZ -0.00735 0.05141 -0.00033 0.00001 0.01824 28 4XY -0.00744 -0.02025 0.00013 0.00001 0.01189 29 4XZ 0.00000 0.00000 0.00314 0.00237 0.00000 30 4YZ 0.00000 0.00009 0.01718 -0.01183 0.00000 31 3 C 1S -0.07320 0.02896 -0.00019 0.00001 0.00806 32 2S -0.40405 -0.11793 0.00077 0.00000 0.01616 33 2PX -0.24120 0.28646 -0.00189 -0.00006 -0.04120 34 2PY -0.09026 0.14309 -0.00095 -0.00009 -0.03213 35 2PZ -0.00003 0.00106 0.16362 0.51333 -0.00032 36 3S 0.93884 -0.28028 0.00180 -0.00021 -0.40363 37 3PX -0.02963 0.33870 -0.00223 0.00011 0.18851 38 3PY 0.46014 -0.40359 0.00264 -0.00007 -0.19308 39 3PZ 0.00005 -0.00212 -0.33220 -0.82953 0.00050 40 4XX -0.11593 0.02885 -0.00019 0.00000 -0.00552 41 4YY -0.10087 -0.02504 0.00017 -0.00001 -0.00170 42 4ZZ 0.06854 -0.00602 0.00003 0.00000 0.00085 43 4XY 0.00944 0.00894 -0.00006 -0.00001 -0.00823 44 4XZ -0.00001 -0.00014 -0.02173 0.00827 -0.00001 45 4YZ -0.00002 -0.00017 -0.02449 0.01940 -0.00001 46 4 C 1S -0.02364 -0.00590 0.00004 -0.00002 -0.03522 47 2S -0.33750 0.18318 -0.00121 0.00008 0.13830 48 2PX -0.02898 -0.07881 0.00059 -0.00005 -0.06032 49 2PY 0.47569 0.07748 -0.00040 0.00005 0.14029 50 2PZ 0.00008 -0.00488 -0.74428 0.10606 -0.00006 51 3S -0.01323 0.38232 -0.00247 -0.00005 -0.21233 52 3PX 0.45655 -0.34198 0.00213 -0.00016 -0.23978 53 3PY -0.50511 0.35014 -0.00250 -0.00019 -0.28980 54 3PZ -0.00005 0.00683 1.04023 -0.16962 0.00007 55 4XX -0.07583 0.01336 -0.00009 -0.00002 -0.02328 56 4YY -0.08150 0.03920 -0.00026 0.00000 -0.01184 57 4ZZ 0.04347 -0.00769 0.00005 0.00001 0.02452 58 4XY 0.02220 0.01268 -0.00009 0.00001 0.02366 59 4XZ -0.00001 0.00027 0.03975 -0.00424 0.00000 60 4YZ -0.00002 -0.00001 -0.00262 -0.02730 0.00001 61 5 C 1S 0.01843 0.02713 -0.00018 0.00001 0.02394 62 2S 0.05017 0.23993 -0.00157 0.00003 0.05256 63 2PX -0.31602 -0.15942 0.00106 -0.00004 -0.14241 64 2PY 0.18735 -0.00557 0.00003 0.00017 0.17915 65 2PZ -0.00001 -0.00010 -0.01436 -0.58072 0.00038 66 3S 0.32220 -0.47810 0.00312 0.00009 0.17101 67 3PX 0.23365 -0.12823 0.00090 0.00009 0.16564 68 3PY -0.26162 0.51068 -0.00334 -0.00042 -0.58336 69 3PZ 0.00000 -0.00062 -0.10100 0.92386 -0.00066 70 4XX 0.02440 0.04612 -0.00030 0.00001 0.01985 71 4YY 0.04502 0.04086 -0.00028 0.00001 0.03582 72 4ZZ -0.01903 -0.02004 0.00014 -0.00001 -0.02066 73 4XY -0.05165 0.00002 0.00000 0.00000 0.00637 74 4XZ 0.00000 -0.00007 -0.01088 0.00889 0.00000 75 4YZ 0.00001 0.00025 0.03598 0.01763 0.00000 76 6 C 1S 0.02770 0.01818 -0.00012 0.00002 0.03150 77 2S 0.28828 0.02290 -0.00015 -0.00014 -0.23021 78 2PX 0.00830 0.18423 -0.00123 0.00013 0.26403 79 2PY 0.20639 0.00241 -0.00006 -0.00037 -0.51464 80 2PZ 0.00003 0.00243 0.36904 0.35992 -0.00028 81 3S -0.31264 0.04515 -0.00032 0.00112 1.57170 82 3PX -0.14648 -0.73764 0.00492 -0.00065 -1.14444 83 3PY -0.39492 -0.07531 0.00055 0.00106 1.70050 84 3PZ -0.00007 -0.00268 -0.40255 -0.59767 0.00052 85 4XX 0.06992 0.04646 -0.00030 0.00002 0.01686 86 4YY 0.04969 0.01471 -0.00010 0.00005 0.07396 87 4ZZ -0.03058 -0.01623 0.00011 -0.00002 -0.03757 88 4XY 0.02728 0.00720 -0.00005 -0.00003 -0.05796 89 4XZ 0.00001 -0.00007 -0.01138 -0.01713 0.00001 90 4YZ 0.00002 0.00005 0.00774 0.01457 0.00000 91 7 C 1S -0.01532 -0.02938 0.00019 0.00000 0.00418 92 2S -0.05644 0.09072 -0.00059 -0.00006 -0.08485 93 2PX 0.09875 -0.55753 0.00368 0.00004 0.08303 94 2PY -0.05714 -0.03745 0.00027 -0.00012 -0.11840 95 2PZ 0.00000 -0.00274 -0.40724 -0.01146 0.00000 96 3S 0.04634 0.58273 -0.00374 0.00055 0.77214 97 3PX -0.05487 2.33047 -0.01538 0.00001 -0.07905 98 3PY 0.26221 0.04168 -0.00038 0.00057 0.49493 99 3PZ 0.00003 0.00447 0.65064 0.09303 0.00001 100 4XX -0.04410 0.00611 -0.00004 0.00001 0.01627 101 4YY 0.00158 -0.04374 0.00029 0.00001 0.01635 102 4ZZ 0.01191 0.02188 -0.00014 -0.00001 -0.01761 103 4XY -0.00886 -0.04580 0.00030 0.00000 0.01996 104 4XZ -0.00001 -0.00001 -0.00054 0.01275 0.00000 105 4YZ 0.00000 0.00001 0.00278 -0.01069 0.00001 106 8 O 1S -0.00190 0.00505 -0.00003 0.00000 0.00256 107 2S 0.00553 -0.07864 0.00051 -0.00003 -0.02190 108 2PX -0.03115 -0.25949 0.00172 0.00001 0.05442 109 2PY -0.01064 -0.03709 0.00024 -0.00001 -0.01100 110 2PZ -0.00001 -0.00057 -0.08289 -0.09303 0.00006 111 3S 0.09181 0.54746 -0.00365 0.00017 0.03204 112 3PX 0.02398 -0.20922 0.00136 0.00003 -0.00729 113 3PY 0.03469 0.19738 -0.00132 -0.00005 -0.10721 114 3PZ 0.00000 -0.00032 -0.04871 0.05387 -0.00005 115 4XX 0.01039 -0.01391 0.00009 -0.00001 -0.00777 116 4YY -0.00504 0.04935 -0.00032 -0.00001 -0.01642 117 4ZZ 0.00486 -0.03810 0.00024 -0.00001 -0.00281 118 4XY 0.01494 0.02179 -0.00014 0.00000 -0.00699 119 4XZ 0.00000 -0.00013 -0.01899 0.01184 -0.00001 120 4YZ 0.00000 -0.00011 -0.01880 -0.00465 0.00000 121 9 O 1S 0.00274 -0.00291 0.00002 0.00000 0.00322 122 2S -0.00845 -0.02685 0.00017 0.00010 0.11427 123 2PX -0.00419 0.02821 -0.00018 0.00006 0.07546 124 2PY -0.02718 -0.06977 0.00048 0.00000 0.05525 125 2PZ 0.00000 -0.00065 -0.09320 0.12469 -0.00007 126 3S -0.10816 0.40598 -0.00268 -0.00046 -0.49321 127 3PX -0.03522 -0.13713 0.00090 -0.00019 -0.19926 128 3PY 0.02489 -0.21659 0.00144 0.00005 -0.01072 129 3PZ 0.00000 -0.00026 -0.03457 -0.12421 0.00008 130 4XX 0.00479 -0.00799 0.00005 0.00001 0.01127 131 4YY -0.01895 0.03133 -0.00021 0.00002 0.02468 132 4ZZ 0.00718 -0.03394 0.00022 0.00006 0.07004 133 4XY 0.00570 -0.04518 0.00030 0.00001 0.00612 134 4XZ 0.00000 -0.00011 -0.01490 -0.01803 0.00001 135 4YZ -0.00001 0.00004 0.00508 -0.00523 0.00000 136 10 H 1S 0.03927 -0.05352 0.00035 -0.00010 -0.11492 137 2S -0.07171 0.40901 -0.00270 0.00001 -0.01008 138 11 H 1S -0.42182 -0.03647 0.00023 0.00003 0.03071 139 2S 0.21285 -0.23834 0.00155 -0.00012 -0.17646 140 12 H 1S -0.04265 -0.34537 0.00227 -0.00005 -0.04082 141 2S -0.20041 -0.00902 0.00006 0.00017 0.26385 142 13 H 1S 0.04985 0.09378 -0.00061 0.00004 0.09218 143 2S 0.11450 -0.15124 0.00098 0.00004 0.12095 144 14 H 1S -0.25465 -0.01591 0.00011 -0.00007 -0.09743 145 2S -0.22226 0.20374 -0.00133 0.00018 0.26546 146 15 N 1S 0.00402 -0.00454 0.00003 -0.00003 -0.04518 147 2S 0.04291 0.04618 -0.00031 0.00011 0.15598 148 2PX 0.02614 -0.01230 0.00007 0.00003 0.10964 149 2PY -0.02720 -0.06816 0.00043 -0.00024 -0.32810 150 2PZ 0.00000 0.00125 0.19210 0.24569 -0.00019 151 3S 0.12139 -0.21236 0.00142 -0.00076 -1.21474 152 3PX 0.03585 0.10108 -0.00066 -0.00026 -0.47852 153 3PY -0.01540 0.16034 -0.00107 0.00076 1.20188 154 3PZ 0.00000 -0.00075 -0.11909 -0.15214 0.00022 155 4XX 0.00317 -0.00881 0.00006 -0.00006 -0.09858 156 4YY 0.05116 0.00551 -0.00003 -0.00007 -0.10743 157 4ZZ -0.02410 0.01414 -0.00010 0.00009 0.13574 158 4XY -0.00879 0.01728 -0.00011 0.00000 0.00809 159 4XZ 0.00000 0.00003 0.00384 0.03271 -0.00004 160 4YZ 0.00001 -0.00013 -0.01977 -0.00819 -0.00003 161 16 H 1S -0.02113 -0.09664 0.00065 -0.00032 -0.52418 162 2S 0.05469 0.16777 -0.00111 0.00010 0.15011 163 17 H 1S 0.09072 0.02301 -0.00014 -0.00032 -0.49694 164 2S -0.00026 -0.08689 0.00058 -0.00001 -0.03844 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.68923 0.70011 0.74498 0.74960 0.78821 1 1 C 1S 0.01492 0.00000 -0.01043 0.00000 0.00195 2 2S 0.16936 0.00000 0.02171 0.00000 0.18586 3 2PX -0.23156 -0.00004 0.05411 0.00000 -0.12343 4 2PY 0.35349 -0.00015 -0.25682 -0.00009 -0.18855 5 2PZ 0.00008 0.60004 -0.00008 0.19599 0.00002 6 3S -0.76852 0.00019 0.81163 0.00025 0.35296 7 3PX 0.76755 -0.00003 -0.79253 -0.00023 2.25827 8 3PY -0.18618 0.00033 2.23856 0.00062 2.30864 9 3PZ -0.00004 -0.85277 0.00030 -0.32657 0.00035 10 4XX -0.00191 0.00001 0.02227 0.00001 0.03206 11 4YY 0.05448 0.00000 0.00766 0.00000 0.01269 12 4ZZ -0.00630 0.00000 -0.01446 -0.00001 -0.00647 13 4XY -0.01315 0.00000 -0.00387 0.00000 -0.03842 14 4XZ 0.00000 0.00660 0.00001 -0.02199 0.00000 15 4YZ 0.00001 0.00066 0.00001 0.00977 0.00000 16 2 C 1S -0.00030 0.00000 0.00042 0.00000 0.01656 17 2S 0.20449 0.00001 0.04120 0.00001 0.11272 18 2PX -0.23434 -0.00002 -0.21663 -0.00003 -0.06355 19 2PY 0.24833 -0.00004 -0.12976 0.00001 0.12654 20 2PZ 0.00006 0.12035 0.00001 -0.36376 -0.00005 21 3S -1.05840 0.00016 1.56427 0.00043 -0.30193 22 3PX -0.55502 0.00011 0.60472 0.00012 -0.87593 23 3PY 0.04950 0.00004 0.91614 0.00017 -0.63278 24 3PZ -0.00012 -0.16228 0.00006 0.76127 0.00000 25 4XX 0.01893 0.00001 0.02521 0.00001 -0.00309 26 4YY 0.00234 0.00001 0.04205 0.00001 0.05968 27 4ZZ 0.00175 -0.00001 -0.01634 -0.00001 -0.02159 28 4XY 0.06127 0.00000 -0.02257 0.00000 0.00519 29 4XZ 0.00001 -0.03638 0.00001 -0.00835 0.00001 30 4YZ 0.00001 -0.00406 0.00001 -0.01629 0.00001 31 3 C 1S 0.00405 0.00000 -0.00305 0.00000 -0.00387 32 2S -0.03345 0.00001 0.03388 0.00001 -0.05619 33 2PX -0.17536 0.00005 0.02616 -0.00002 0.09791 34 2PY -0.12169 0.00008 0.09406 -0.00001 0.02055 35 2PZ -0.00012 -0.52000 -0.00002 0.26311 0.00005 36 3S -0.05313 -0.00005 -0.79683 -0.00024 0.75835 37 3PX -0.84395 0.00003 0.38514 0.00017 -0.82155 38 3PY -0.49192 -0.00009 -0.43077 -0.00004 0.17870 39 3PZ 0.00005 0.92098 0.00008 -0.71659 -0.00016 40 4XX -0.01610 -0.00001 -0.04548 -0.00001 -0.01729 41 4YY 0.02130 0.00000 0.00604 0.00000 0.01725 42 4ZZ -0.00411 0.00000 0.01377 0.00000 -0.00380 43 4XY -0.03265 0.00000 -0.00251 0.00000 -0.01756 44 4XZ 0.00000 0.01499 -0.00001 0.00722 0.00000 45 4YZ 0.00000 -0.02454 0.00000 -0.00907 0.00000 46 4 C 1S -0.00388 0.00000 0.00491 0.00000 0.00466 47 2S -0.11298 0.00001 0.02236 0.00001 0.05375 48 2PX 0.03707 -0.00002 0.02317 0.00004 -0.09700 49 2PY -0.14444 -0.00002 0.07277 0.00006 0.09594 50 2PZ 0.00004 0.33217 0.00010 -0.33914 -0.00002 51 3S 0.15456 -0.00004 -0.26728 -0.00006 -1.26169 52 3PX -0.05169 0.00005 -0.07165 -0.00011 0.96480 53 3PY -1.15616 0.00019 -0.26273 -0.00018 -0.80962 54 3PZ -0.00028 -0.81878 -0.00022 0.76076 0.00005 55 4XX -0.00763 0.00000 0.02304 0.00000 -0.00827 56 4YY -0.01683 0.00000 -0.00794 0.00000 -0.01512 57 4ZZ 0.00460 0.00000 -0.00617 0.00000 0.00652 58 4XY -0.02095 0.00000 0.03149 0.00001 0.03440 59 4XZ 0.00000 0.02288 0.00000 0.01562 0.00000 60 4YZ 0.00000 0.00373 0.00000 0.00405 0.00000 61 5 C 1S -0.00257 0.00000 0.00217 0.00000 0.00090 62 2S -0.08602 0.00001 0.05160 0.00002 0.05870 63 2PX 0.15772 0.00002 -0.02985 -0.00003 0.00151 64 2PY -0.08104 0.00007 0.14906 0.00000 0.26661 65 2PZ -0.00002 -0.36853 -0.00006 0.27636 0.00005 66 3S 0.38105 -0.00003 -0.36634 -0.00014 1.35320 67 3PX 0.90383 -0.00014 0.29174 0.00014 -0.08313 68 3PY -0.33412 -0.00013 -0.77501 -0.00014 -1.85082 69 3PZ 0.00007 0.78568 0.00004 -0.47983 -0.00034 70 4XX 0.00292 0.00000 0.01544 0.00000 0.05282 71 4YY -0.03215 0.00000 0.01388 0.00000 0.01741 72 4ZZ 0.00616 0.00000 -0.00808 0.00000 -0.01551 73 4XY -0.00270 0.00000 0.01218 0.00000 -0.02037 74 4XZ 0.00000 0.00672 0.00001 -0.01099 0.00000 75 4YZ -0.00001 0.02313 0.00000 0.01673 0.00000 76 6 C 1S -0.00567 0.00000 0.00813 0.00000 0.00539 77 2S 0.02529 0.00000 -0.11061 -0.00003 -0.08096 78 2PX 0.13271 -0.00002 0.09505 0.00001 0.23777 79 2PY 0.08467 -0.00005 -0.03639 -0.00004 0.01462 80 2PZ 0.00001 0.23299 -0.00006 0.18819 -0.00003 81 3S 0.33647 -0.00013 -0.74554 -0.00015 -1.97377 82 3PX 0.52043 0.00001 0.79416 0.00027 -0.56263 83 3PY 0.16877 0.00014 1.05698 0.00033 2.18359 84 3PZ 0.00008 -0.40016 0.00033 -0.33773 0.00040 85 4XX 0.00813 0.00000 -0.02295 -0.00001 -0.00201 86 4YY -0.00965 0.00000 -0.00940 0.00001 -0.06794 87 4ZZ -0.00098 0.00000 0.00357 -0.00001 0.01960 88 4XY 0.05578 -0.00001 -0.02890 -0.00001 -0.01331 89 4XZ 0.00001 -0.00911 -0.00001 0.02550 0.00000 90 4YZ 0.00000 -0.00607 0.00001 -0.03898 -0.00002 91 7 C 1S -0.04092 0.00000 -0.01932 -0.00001 0.03380 92 2S 0.35672 -0.00003 0.73102 0.00023 0.24048 93 2PX -0.26487 0.00007 -0.26257 -0.00009 -0.06541 94 2PY -0.72549 0.00011 -0.15057 -0.00007 0.08403 95 2PZ -0.00012 -0.29963 -0.00005 0.13283 0.00003 96 3S 0.44014 0.00003 -1.51680 -0.00049 1.64813 97 3PX 0.74590 -0.00024 0.22453 0.00006 1.22070 98 3PY 1.25286 -0.00040 -2.22903 -0.00056 -1.87890 99 3PZ 0.00027 0.68011 -0.00031 -0.16211 -0.00016 100 4XX 0.06247 -0.00001 0.00851 0.00000 0.07239 101 4YY -0.06813 0.00001 -0.01910 0.00000 0.12359 102 4ZZ 0.03513 -0.00001 0.03224 0.00001 -0.04946 103 4XY -0.09376 0.00002 0.08478 0.00002 0.04952 104 4XZ -0.00001 0.00629 0.00001 0.01622 0.00000 105 4YZ -0.00001 0.00380 0.00000 -0.01288 0.00003 106 8 O 1S 0.02431 0.00000 0.03872 0.00001 0.02317 107 2S -0.10739 0.00000 -0.23672 -0.00007 -0.16209 108 2PX -0.14895 0.00006 0.08169 0.00001 0.21175 109 2PY -0.28984 0.00005 -0.04887 -0.00001 0.25273 110 2PZ -0.00005 -0.09522 0.00004 -0.00669 0.00006 111 3S 0.53535 -0.00020 -0.60650 -0.00014 -0.78889 112 3PX -0.04475 -0.00004 -0.50934 -0.00013 -0.68703 113 3PY -0.09138 -0.00005 -0.34151 -0.00010 -0.53642 114 3PZ -0.00002 -0.04359 -0.00007 0.03179 -0.00010 115 4XX -0.00484 0.00000 -0.09297 -0.00003 -0.06883 116 4YY 0.09347 -0.00002 0.00097 0.00000 -0.12167 117 4ZZ -0.05964 0.00000 -0.07006 -0.00002 -0.01938 118 4XY 0.09288 -0.00001 0.01438 0.00001 -0.03516 119 4XZ 0.00001 -0.02445 -0.00001 0.01065 -0.00001 120 4YZ 0.00002 -0.00849 0.00001 0.00513 -0.00001 121 9 O 1S -0.00559 0.00000 -0.01252 0.00000 -0.02683 122 2S 0.00075 0.00000 -0.06255 -0.00002 0.20069 123 2PX 0.07177 -0.00001 0.01321 0.00001 -0.28231 124 2PY -0.10490 0.00005 0.37190 0.00010 -0.31872 125 2PZ -0.00002 -0.14681 0.00006 -0.03422 -0.00011 126 3S -0.29743 0.00006 1.30015 0.00036 0.41310 127 3PX -0.21069 0.00006 0.71610 0.00020 0.29121 128 3PY 0.08063 -0.00002 -0.72197 -0.00020 0.07263 129 3PZ 0.00001 0.02383 -0.00011 0.07537 0.00005 130 4XX -0.08117 0.00001 0.10600 0.00003 -0.02386 131 4YY 0.00820 0.00000 0.04474 0.00001 0.06263 132 4ZZ 0.02032 0.00000 -0.13672 -0.00004 0.03488 133 4XY 0.03862 0.00000 0.01313 0.00000 -0.07628 134 4XZ 0.00000 -0.01857 0.00002 0.00421 -0.00002 135 4YZ 0.00000 0.00131 0.00003 0.01142 0.00000 136 10 H 1S -0.15683 0.00003 0.60560 0.00019 -0.56591 137 2S 0.21206 -0.00005 -0.15691 -0.00005 0.82794 138 11 H 1S 0.09572 -0.00001 0.00438 0.00000 -0.01189 139 2S -0.14447 0.00000 -0.20368 -0.00006 0.13435 140 12 H 1S 0.18281 0.00000 0.03879 0.00001 0.15965 141 2S -0.01581 0.00000 0.32283 0.00010 -0.74628 142 13 H 1S -0.07364 0.00002 0.08155 0.00002 -0.00363 143 2S -0.09744 0.00003 0.29690 0.00008 0.79355 144 14 H 1S -0.03178 0.00001 0.08929 0.00002 0.02360 145 2S 0.02087 0.00000 -0.02686 0.00001 -0.33769 146 15 N 1S 0.00277 0.00000 0.00232 0.00000 0.01214 147 2S -0.00231 -0.00001 -0.15169 -0.00004 -0.05772 148 2PX -0.05658 0.00004 0.29634 0.00015 -0.10818 149 2PY 0.10075 0.00003 0.04095 0.00011 0.01319 150 2PZ -0.00004 -0.28746 0.00029 -0.76347 0.00003 151 3S -0.00107 -0.00001 0.04914 0.00002 -0.80652 152 3PX -0.01826 -0.00006 -0.55794 -0.00025 -0.03174 153 3PY -0.35210 -0.00002 -0.10205 -0.00016 0.15552 154 3PZ 0.00000 0.39917 -0.00039 0.98909 -0.00006 155 4XX 0.04837 -0.00001 -0.03091 -0.00001 -0.03506 156 4YY -0.01752 0.00000 -0.04431 -0.00002 0.00929 157 4ZZ -0.01504 0.00001 -0.01990 0.00000 0.00841 158 4XY -0.01253 0.00000 0.02562 0.00001 0.06838 159 4XZ 0.00001 0.02272 0.00001 -0.02078 0.00000 160 4YZ 0.00000 0.01032 -0.00001 0.03116 0.00000 161 16 H 1S 0.15347 -0.00002 0.03657 0.00001 -0.05342 162 2S -0.21947 0.00001 -0.22408 -0.00008 0.07965 163 17 H 1S 0.02376 0.00000 0.02283 0.00000 0.25875 164 2S 0.25171 -0.00002 0.10721 0.00004 -0.26457 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.81877 0.82606 0.83616 0.84757 0.87502 1 1 C 1S 0.00000 0.00351 0.00970 0.00192 0.00814 2 2S -0.00001 0.07076 0.08858 0.05143 -0.00351 3 2PX -0.00003 0.13147 0.17514 -0.05913 -0.05032 4 2PY -0.00009 -0.04076 0.11092 -0.00073 -0.24491 5 2PZ 0.69980 -0.00013 0.00005 -0.00001 -0.00005 6 3S -0.00046 -2.56432 -0.97688 0.04982 0.16609 7 3PX -0.00024 -1.41784 -1.76462 0.65029 0.48994 8 3PY -0.00004 -0.24543 -1.36443 -0.20891 1.18625 9 3PZ -1.89523 0.00021 -0.00037 0.00004 0.00024 10 4XX -0.00002 -0.06111 -0.02408 0.03296 -0.04313 11 4YY 0.00000 -0.01396 0.00008 -0.00800 0.05650 12 4ZZ 0.00001 0.02955 0.01215 -0.00819 -0.01152 13 4XY 0.00000 -0.01610 0.03002 -0.04504 -0.00937 14 4XZ 0.00409 -0.00001 0.00000 0.00000 0.00000 15 4YZ 0.00563 -0.00001 0.00000 0.00000 0.00001 16 2 C 1S 0.00000 -0.00336 -0.03843 0.00863 0.00609 17 2S 0.00003 0.16713 0.18837 0.14132 0.04511 18 2PX -0.00004 -0.27870 -0.31297 0.11778 0.09110 19 2PY -0.00001 -0.30269 -0.58508 0.23946 0.06479 20 2PZ -0.20380 -0.00003 -0.00009 0.00004 0.00001 21 3S 0.00033 1.77293 -0.17888 -1.54176 0.39495 22 3PX 0.00032 1.45829 1.40133 -1.00142 -0.36402 23 3PY 0.00018 1.86430 1.69311 -1.46775 -0.39565 24 3PZ 0.93818 0.00019 0.00032 -0.00027 -0.00009 25 4XX 0.00002 0.08192 0.01760 -0.04168 0.00561 26 4YY 0.00000 0.01269 -0.05524 0.00807 0.00955 27 4ZZ 0.00000 -0.01066 0.05989 0.01257 -0.00836 28 4XY 0.00000 -0.01156 -0.09117 -0.03634 -0.02852 29 4XZ 0.00336 0.00001 -0.00002 -0.00001 0.00000 30 4YZ -0.01229 0.00001 -0.00002 0.00000 0.00000 31 3 C 1S 0.00000 0.00578 -0.00479 -0.03903 -0.00436 32 2S 0.00004 0.11699 0.00441 0.15948 -0.04035 33 2PX -0.00009 -0.26924 -0.02607 0.34915 0.08774 34 2PY 0.00003 0.36822 -0.11633 -0.68793 -0.10658 35 2PZ 0.16182 0.00000 -0.00002 -0.00006 -0.00001 36 3S -0.00052 -2.41594 0.16276 1.31432 0.28565 37 3PX 0.00049 1.70706 0.49903 -1.39697 0.06730 38 3PY -0.00029 -2.34952 0.66494 2.78823 0.46596 39 3PZ -0.64270 -0.00006 0.00013 0.00025 0.00007 40 4XX 0.00000 -0.02909 -0.03925 0.05823 0.01407 41 4YY -0.00001 -0.05094 0.04238 -0.03711 -0.02664 42 4ZZ 0.00000 0.02552 0.00501 0.03684 0.00797 43 4XY 0.00000 0.00923 0.05377 0.08647 0.01205 44 4XZ -0.00695 0.00000 0.00000 0.00001 0.00000 45 4YZ -0.00165 -0.00001 0.00001 0.00000 0.00000 46 4 C 1S 0.00000 -0.01630 0.03374 0.00376 -0.00400 47 2S -0.00002 -0.08614 -0.18381 -0.05881 -0.09797 48 2PX 0.00012 0.56356 -0.61150 -0.21959 0.05291 49 2PY -0.00001 -0.03453 -0.11882 -0.09572 -0.00847 50 2PZ -0.15035 0.00007 -0.00007 -0.00003 0.00001 51 3S 0.00065 2.98261 -0.20741 -0.48024 0.17679 52 3PX -0.00074 -3.32695 2.12455 1.11537 -0.31955 53 3PY 0.00013 0.45441 0.71982 0.85816 0.47013 54 3PZ 0.63057 -0.00031 0.00027 0.00020 0.00003 55 4XX 0.00000 0.00923 0.06931 -0.01263 0.00558 56 4YY 0.00001 0.06336 -0.07114 -0.02273 -0.01437 57 4ZZ 0.00000 -0.01237 -0.03674 0.00184 0.00191 58 4XY -0.00001 -0.01360 0.00379 -0.07859 -0.01643 59 4XZ -0.00026 0.00000 0.00001 -0.00001 0.00000 60 4YZ -0.00979 0.00001 -0.00001 -0.00001 0.00000 61 5 C 1S 0.00000 0.01865 -0.00982 0.02887 0.01116 62 2S -0.00005 -0.23846 -0.11344 -0.30118 0.11960 63 2PX -0.00005 -0.19811 0.13066 -0.16987 -0.11533 64 2PY -0.00017 -0.63165 0.07850 -0.52116 -0.04285 65 2PZ 0.19312 -0.00013 0.00003 -0.00008 -0.00002 66 3S -0.00044 -1.70476 0.71107 0.89801 -1.43845 67 3PX 0.00021 0.80852 -0.79245 -0.01416 0.61335 68 3PY 0.00097 3.45165 -0.42579 1.46985 0.48515 69 3PZ -0.93546 0.00069 -0.00014 0.00020 0.00013 70 4XX -0.00001 -0.02940 -0.03001 -0.03324 -0.02319 71 4YY -0.00001 -0.06146 0.03602 0.05541 0.03866 72 4ZZ 0.00000 -0.00264 -0.00270 -0.05694 -0.00490 73 4XY 0.00002 0.05225 -0.00089 0.06898 0.06010 74 4XZ -0.01933 0.00001 0.00000 0.00001 0.00001 75 4YZ -0.00812 0.00000 0.00001 0.00002 0.00001 76 6 C 1S 0.00000 -0.00343 -0.00544 -0.00799 -0.00181 77 2S 0.00000 -0.14529 -0.01376 -0.13916 0.23114 78 2PX 0.00002 -0.00293 -0.03445 0.09987 -0.23991 79 2PY 0.00011 0.14377 0.02039 0.07038 -0.06222 80 2PZ -0.66060 0.00013 -0.00002 0.00002 -0.00002 81 3S 0.00047 1.86945 0.78485 -0.06690 -0.76031 82 3PX -0.00004 0.33278 -0.48410 -0.45617 1.71525 83 3PY -0.00088 -2.16342 -1.02622 -0.68922 0.19610 84 3PZ 1.92072 -0.00061 -0.00014 -0.00014 0.00013 85 4XX 0.00000 0.01824 -0.03481 -0.00083 0.00511 86 4YY 0.00001 0.01559 0.04279 -0.01742 0.01673 87 4ZZ 0.00000 -0.01905 -0.00277 -0.00094 -0.00236 88 4XY -0.00001 -0.04867 0.03133 -0.03298 0.01100 89 4XZ 0.00492 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00458 0.00000 0.00001 -0.00001 0.00000 91 7 C 1S 0.00000 0.00909 0.01414 0.00038 0.00203 92 2S -0.00010 -0.04980 0.23456 0.11730 -0.27318 93 2PX 0.00000 -0.11389 0.05015 0.00184 -0.18168 94 2PY -0.00002 -0.11182 -0.12722 -0.05502 -0.06411 95 2PZ -0.03883 -0.00001 -0.00002 0.00000 -0.00001 96 3S 0.00008 0.26984 -1.08021 0.14151 1.07542 97 3PX -0.00012 0.22665 -0.75010 0.13888 0.64731 98 3PY 0.00011 -0.08648 0.83895 -0.01880 -0.07201 99 3PZ 0.51278 -0.00009 0.00009 0.00000 0.00001 100 4XX -0.00002 -0.03346 -0.00027 0.01955 -0.01062 101 4YY 0.00000 0.08216 0.07118 0.00478 0.01086 102 4ZZ 0.00000 -0.00885 -0.00432 -0.00525 -0.00908 103 4XY 0.00001 0.05234 0.01921 0.02462 0.00699 104 4XZ -0.02950 0.00000 0.00000 0.00001 0.00000 105 4YZ 0.01723 0.00001 0.00001 0.00000 0.00000 106 8 O 1S 0.00000 0.00902 -0.00231 0.00383 0.00249 107 2S 0.00001 -0.06556 -0.08046 -0.09958 0.01304 108 2PX 0.00003 0.08139 -0.01507 0.01779 0.02276 109 2PY 0.00003 0.23958 0.21024 0.00218 0.13213 110 2PZ -0.14747 0.00006 0.00000 0.00001 0.00002 111 3S 0.00000 -0.11997 0.44759 0.11880 -0.14768 112 3PX -0.00001 -0.29322 0.09687 -0.07109 -0.14230 113 3PY -0.00003 -0.42671 -0.29032 -0.07431 -0.21245 114 3PZ 0.03935 -0.00007 -0.00002 -0.00002 -0.00003 115 4XX 0.00000 -0.04394 -0.03021 -0.02285 -0.01486 116 4YY 0.00000 -0.05455 -0.03398 -0.02786 -0.01253 117 4ZZ 0.00001 -0.00998 -0.05179 -0.03545 0.01514 118 4XY 0.00000 -0.00274 -0.00088 -0.00223 0.00225 119 4XZ -0.02455 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.01371 -0.00001 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00077 0.00731 -0.00176 -0.00426 122 2S 0.00000 0.09573 -0.04175 0.04399 0.03102 123 2PX 0.00003 -0.01682 -0.00026 0.00679 -0.19600 124 2PY 0.00004 -0.10665 -0.11862 0.07818 -0.14583 125 2PZ -0.12412 -0.00001 0.00001 0.00002 -0.00007 126 3S -0.00012 -0.19099 -0.29865 -0.02032 -0.08145 127 3PX -0.00007 -0.09481 -0.18780 0.06467 0.12856 128 3PY 0.00001 0.06725 0.21900 -0.12581 0.19342 129 3PZ 0.04151 0.00001 0.00000 -0.00002 0.00007 130 4XX 0.00000 0.03553 -0.01377 0.01650 -0.00407 131 4YY 0.00000 -0.01072 -0.04424 0.02176 -0.02676 132 4ZZ 0.00000 0.04457 0.01517 0.00137 0.03196 133 4XY 0.00001 -0.03117 -0.01084 0.00314 -0.00852 134 4XZ -0.02529 0.00000 0.00000 0.00000 -0.00001 135 4YZ -0.03058 -0.00001 -0.00001 0.00000 -0.00001 136 10 H 1S 0.00001 -0.07609 -0.07751 0.04362 -0.19925 137 2S -0.00007 0.10822 -0.08300 0.01036 0.36822 138 11 H 1S 0.00001 0.02848 -0.05145 -0.46504 -0.10367 139 2S -0.00021 -1.20748 0.24951 2.14149 0.29689 140 12 H 1S -0.00002 -0.09917 -0.48147 0.08604 0.00612 141 2S 0.00024 1.11525 1.85377 -0.77574 -0.32301 142 13 H 1S 0.00004 0.19258 -0.07958 0.39412 0.19911 143 2S -0.00044 -1.86364 0.32460 -1.38598 -0.58839 144 14 H 1S -0.00004 -0.21734 0.38741 0.04957 0.00533 145 2S 0.00031 1.59007 -1.67090 -0.59796 0.09983 146 15 N 1S 0.00000 -0.00100 -0.00526 -0.00017 -0.01630 147 2S 0.00001 -0.02885 0.06919 -0.18461 0.16578 148 2PX -0.00004 -0.13230 -0.09149 -0.13852 0.58489 149 2PY -0.00006 -0.14595 0.01042 -0.11304 0.49445 150 2PZ 0.24831 -0.00007 -0.00001 -0.00003 0.00012 151 3S 0.00021 0.79550 0.12959 0.52562 0.20787 152 3PX 0.00015 0.36011 0.28794 0.33279 -1.09069 153 3PY 0.00010 0.17043 0.01131 0.15659 -1.00719 154 3PZ -0.72338 0.00018 0.00002 0.00005 -0.00022 155 4XX 0.00000 0.00342 0.01313 -0.02692 0.07112 156 4YY 0.00001 0.00853 0.00512 -0.03745 -0.03655 157 4ZZ 0.00000 -0.01672 0.01518 -0.02851 0.03693 158 4XY -0.00001 -0.01596 -0.02279 0.00713 -0.11341 159 4XZ 0.02021 0.00000 0.00000 0.00000 -0.00001 160 4YZ -0.01401 0.00001 0.00000 0.00000 -0.00002 161 16 H 1S 0.00000 -0.07073 -0.03146 -0.03605 0.20880 162 2S 0.00005 0.18985 0.09865 0.14923 -0.96396 163 17 H 1S -0.00003 -0.02196 -0.08878 0.06376 -0.64338 164 2S -0.00001 -0.23571 0.03797 -0.28644 1.50253 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.89357 0.89768 0.92251 0.92545 0.93761 1 1 C 1S -0.01238 -0.00093 0.00377 0.00000 -0.01100 2 2S -0.38295 0.00247 -0.33840 0.00005 -0.47825 3 2PX 0.16889 -0.20889 -0.23337 0.00012 0.03690 4 2PY 0.15810 -0.09036 0.03746 0.00005 0.06508 5 2PZ 0.00002 -0.00006 -0.00005 -0.05309 0.00001 6 3S 1.35155 0.00726 1.68241 -0.00046 1.39316 7 3PX -0.90455 2.37156 1.90061 -0.00151 -0.73557 8 3PY -0.86920 0.60898 -0.56699 -0.00028 -1.02769 9 3PZ -0.00013 0.00039 0.00023 0.23991 -0.00021 10 4XX -0.04364 -0.08037 -0.08797 0.00003 -0.05935 11 4YY -0.01521 0.04876 0.02413 -0.00002 -0.01816 12 4ZZ 0.00712 0.00941 0.00932 0.00001 0.01322 13 4XY -0.00865 -0.03385 -0.01136 -0.00001 -0.03616 14 4XZ 0.00000 -0.00001 0.00000 0.02469 -0.00002 15 4YZ 0.00000 0.00001 0.00001 0.03426 -0.00001 16 2 C 1S -0.01109 0.00903 0.00465 0.00000 -0.00154 17 2S -0.10460 -0.01937 0.24826 -0.00010 -0.52669 18 2PX -0.22557 -0.00801 -0.21284 -0.00008 -0.35247 19 2PY -0.02138 0.42468 0.12733 -0.00009 0.23143 20 2PZ -0.00004 0.00003 -0.00004 -0.12498 0.00003 21 3S 0.79617 0.25566 -1.17079 0.00090 2.48940 22 3PX 1.79901 0.33805 0.96904 0.00057 2.71883 23 3PY 0.15658 -1.45477 -1.41324 0.00065 -1.21378 24 3PZ 0.00018 -0.00015 -0.00008 0.15246 0.00001 25 4XX 0.03432 0.03350 0.05796 -0.00001 0.02989 26 4YY -0.06023 0.01009 -0.04708 0.00000 -0.08722 27 4ZZ 0.00987 -0.03610 0.01712 0.00001 -0.00067 28 4XY -0.00038 0.03528 -0.01206 -0.00001 -0.00847 29 4XZ 0.00000 0.00001 0.00001 0.01569 0.00000 30 4YZ -0.00001 0.00001 -0.00001 0.00398 -0.00001 31 3 C 1S 0.00512 0.01486 0.00332 0.00000 -0.00320 32 2S 0.17418 -0.27721 0.58953 -0.00011 -0.05446 33 2PX -0.24427 -0.22755 0.05813 -0.00007 -0.49037 34 2PY 0.04331 0.29072 -0.32751 -0.00007 -0.33466 35 2PZ -0.00001 0.00003 -0.00002 0.05236 -0.00009 36 3S -1.35835 0.71332 -1.17297 -0.00006 -0.02113 37 3PX 1.41288 0.85815 0.30349 0.00062 3.46813 38 3PY 0.02998 -0.06673 1.33405 0.00008 2.01885 39 3PZ 0.00010 0.00004 0.00017 -0.10878 0.00055 40 4XX -0.03471 -0.04706 0.03681 -0.00002 -0.07954 41 4YY 0.04939 0.05659 0.04390 -0.00001 0.06042 42 4ZZ -0.00471 -0.04521 0.01641 0.00001 0.00731 43 4XY -0.01486 -0.08624 0.01722 0.00003 0.05343 44 4XZ -0.00001 -0.00001 0.00000 -0.01145 0.00000 45 4YZ 0.00001 0.00001 0.00001 0.00668 0.00001 46 4 C 1S 0.00679 0.00810 -0.00270 0.00000 0.00928 47 2S 0.16247 -0.53218 0.44140 0.00001 0.45459 48 2PX -0.12360 -0.51837 0.14613 0.00006 0.07696 49 2PY 0.00412 -0.06275 0.08855 -0.00016 -0.50601 50 2PZ 0.00000 -0.00004 0.00003 0.01843 -0.00006 51 3S -0.67563 0.80478 -2.00628 0.00037 -1.46125 52 3PX -0.06724 1.18127 0.22902 -0.00035 -0.26049 53 3PY 0.06101 0.45126 0.01317 0.00080 3.46087 54 3PZ -0.00001 0.00013 -0.00002 -0.04966 0.00043 55 4XX 0.08638 0.06526 -0.01392 0.00001 0.06309 56 4YY -0.03409 -0.09638 0.03531 0.00000 0.00742 57 4ZZ -0.02125 -0.04832 0.02735 0.00000 -0.00442 58 4XY 0.00739 0.01091 0.01609 -0.00002 -0.06845 59 4XZ 0.00001 0.00001 -0.00001 -0.01003 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.01124 -0.00001 61 5 C 1S 0.00331 0.00137 -0.00371 0.00000 0.00800 62 2S -0.09105 -0.26906 0.10547 0.00012 0.56721 63 2PX -0.23421 -0.07682 0.09229 0.00007 0.19767 64 2PY -0.11813 -0.16033 0.37375 -0.00010 -0.03126 65 2PZ -0.00004 -0.00004 0.00004 -0.04760 0.00002 66 3S -0.21088 1.00475 0.17225 -0.00072 -2.25349 67 3PX 0.87336 -0.33190 -0.36218 -0.00032 -1.52808 68 3PY -0.00942 0.07866 -1.41613 0.00081 1.05415 69 3PZ 0.00010 0.00003 -0.00015 0.15077 0.00001 70 4XX -0.04031 -0.01829 -0.00671 0.00002 0.05704 71 4YY 0.02968 0.01693 0.00285 0.00000 0.03314 72 4ZZ -0.01598 -0.02824 0.02380 0.00000 -0.00289 73 4XY 0.02848 0.05323 -0.01785 0.00000 0.03758 74 4XZ 0.00000 0.00001 0.00000 0.01274 0.00001 75 4YZ 0.00001 0.00001 -0.00001 -0.01128 0.00001 76 6 C 1S -0.00264 -0.00168 0.00848 0.00000 -0.00411 77 2S -0.42979 0.25090 0.07020 0.00000 0.07539 78 2PX -0.00022 0.00452 -0.19284 0.00009 0.03903 79 2PY -0.07848 -0.11275 -0.19552 0.00012 0.06946 80 2PZ 0.00001 0.00002 0.00000 0.10750 0.00000 81 3S 2.22138 -1.63994 0.09441 -0.00011 -0.79572 82 3PX 0.20380 -0.35245 -0.40249 0.00007 -0.39647 83 3PY 0.49292 0.69601 1.95130 -0.00144 -1.39336 84 3PZ 0.00002 -0.00004 0.00011 -0.25696 -0.00020 85 4XX -0.00966 0.01528 0.00014 0.00000 0.00719 86 4YY 0.01555 -0.01881 0.03846 -0.00002 -0.04146 87 4ZZ -0.01422 0.01404 0.00049 -0.00001 0.01433 88 4XY -0.00776 -0.01749 -0.04190 0.00003 0.01647 89 4XZ 0.00000 0.00000 -0.00001 -0.01371 0.00000 90 4YZ 0.00000 -0.00001 -0.00001 -0.02545 0.00000 91 7 C 1S -0.02276 -0.01097 0.00097 0.00000 0.00169 92 2S 0.08553 -0.63945 -0.47045 0.00024 0.11737 93 2PX 0.12304 -0.24429 -0.22488 0.00010 -0.02230 94 2PY 0.07745 0.04575 -0.08998 0.00007 0.09283 95 2PZ 0.00002 0.00002 0.00002 0.10640 -0.00002 96 3S -1.70261 3.29551 2.44828 -0.00163 -0.78121 97 3PX -0.14108 1.48363 0.76355 -0.00057 -0.12131 98 3PY -0.24206 -0.54092 0.42505 -0.00030 -0.73565 99 3PZ -0.00013 -0.00005 -0.00006 -0.43609 0.00000 100 4XX -0.06378 -0.05007 -0.06558 0.00002 -0.06649 101 4YY -0.10523 0.03565 0.06457 -0.00002 0.05226 102 4ZZ 0.05332 -0.00479 0.00604 0.00000 0.01154 103 4XY -0.04006 0.04451 0.05960 -0.00004 0.01005 104 4XZ -0.00002 -0.00001 -0.00001 -0.02891 0.00000 105 4YZ -0.00003 0.00001 0.00000 -0.02048 0.00002 106 8 O 1S -0.00620 0.01141 0.00716 0.00000 0.00372 107 2S 0.13572 0.12572 0.12988 0.00000 0.02771 108 2PX 0.04205 0.07738 0.06644 -0.00005 0.23675 109 2PY -0.29851 0.09362 0.22597 -0.00021 -0.07914 110 2PZ 0.00000 0.00007 0.00013 0.37219 -0.00008 111 3S 0.07114 -0.83229 -0.44832 0.00007 -0.30263 112 3PX 0.07986 -0.43920 -0.26959 0.00015 -0.39212 113 3PY 0.61551 -0.27085 -0.48512 0.00035 0.06219 114 3PZ 0.00005 -0.00009 -0.00016 -0.33379 0.00007 115 4XX 0.08414 -0.00889 -0.00961 0.00002 0.01179 116 4YY 0.06526 -0.00938 -0.00225 0.00002 -0.02566 117 4ZZ 0.03487 0.10689 0.07439 -0.00001 0.02318 118 4XY 0.02798 -0.00570 0.00633 0.00000 0.02011 119 4XZ 0.00000 -0.00001 -0.00001 -0.01573 0.00001 120 4YZ 0.00001 -0.00001 0.00000 0.02507 -0.00001 121 9 O 1S -0.01956 0.00536 0.00529 0.00000 0.00258 122 2S 0.32872 0.06071 0.11030 -0.00012 0.07826 123 2PX -0.34989 0.18105 0.13964 0.00004 0.03632 124 2PY 0.13320 -0.02525 -0.05098 0.00011 -0.02158 125 2PZ -0.00008 -0.00016 -0.00032 -0.84427 0.00023 126 3S -0.22545 -0.06989 -0.51439 0.00045 0.17636 127 3PX 0.59777 -0.23650 -0.28194 0.00002 0.04852 128 3PY -0.29679 0.05971 0.25697 -0.00026 -0.12388 129 3PZ 0.00008 0.00020 0.00044 1.08120 -0.00033 130 4XX 0.02242 0.06426 0.05495 -0.00004 0.05085 131 4YY 0.12971 -0.02390 -0.05040 0.00001 0.06017 132 4ZZ 0.09220 0.02050 0.06630 -0.00006 -0.01511 133 4XY -0.03639 -0.00565 -0.02168 0.00001 -0.01960 134 4XZ -0.00001 0.00000 -0.00001 -0.02749 0.00001 135 4YZ 0.00001 -0.00001 -0.00001 0.03003 0.00000 136 10 H 1S -0.40780 0.23595 0.11900 0.00000 0.06321 137 2S 0.78782 -0.15573 -0.08677 -0.00010 -0.05308 138 11 H 1S 0.12489 0.27474 -0.16715 -0.00002 -0.04460 139 2S -0.36378 -0.86982 0.92198 -0.00007 0.02622 140 12 H 1S -0.10314 0.21687 -0.08835 -0.00004 0.00805 141 2S 0.66371 -0.91926 -0.06861 0.00042 -0.11664 142 13 H 1S 0.17760 0.16019 -0.18027 0.00000 -0.03101 143 2S -0.39914 -0.39721 1.00603 -0.00024 0.18371 144 14 H 1S 0.18092 0.34528 -0.13447 -0.00002 -0.00384 145 2S -0.16855 -1.34192 0.37015 0.00016 0.27113 146 15 N 1S 0.01841 0.00292 0.03170 -0.00002 -0.01644 147 2S -0.28093 -0.00145 0.09049 0.00006 0.16145 148 2PX 0.31566 -0.05564 0.16206 -0.00019 -0.22723 149 2PY -0.18995 -0.15676 -0.40218 0.00025 0.20387 150 2PZ 0.00001 -0.00001 0.00000 0.11698 -0.00002 151 3S 0.00896 -0.10939 -1.08634 0.00050 0.22652 152 3PX -0.65879 0.16921 -0.50042 0.00053 0.78954 153 3PY 0.48387 0.22877 1.06563 -0.00069 -0.58907 154 3PZ 0.00002 0.00005 0.00008 -0.08824 0.00002 155 4XX 0.02884 0.02572 0.09572 -0.00004 -0.01653 156 4YY -0.09701 -0.01023 0.01239 0.00002 0.03681 157 4ZZ -0.06205 -0.01531 -0.04663 0.00004 0.05570 158 4XY 0.05062 -0.01448 0.02453 -0.00002 -0.03037 159 4XZ 0.00001 0.00000 0.00001 -0.02585 0.00000 160 4YZ 0.00000 0.00000 0.00001 -0.00928 0.00000 161 16 H 1S 0.38319 0.09324 0.42507 -0.00030 -0.23152 162 2S -0.78818 0.07722 -0.56933 0.00059 0.84822 163 17 H 1S 0.16601 0.02672 0.25810 -0.00016 -0.18567 164 2S -0.18409 -0.18621 -0.53605 0.00032 0.19923 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.96602 0.99455 1.02340 1.04512 1.06340 1 1 C 1S -0.01680 0.00581 0.01572 0.00000 -0.01625 2 2S -0.29609 -0.12772 0.58663 0.00001 -0.58117 3 2PX -0.01928 0.06635 -0.08558 0.00002 -0.07475 4 2PY 0.14930 0.20015 0.00393 0.00000 -0.34506 5 2PZ 0.00003 0.00003 0.00001 -0.19196 -0.00004 6 3S 1.60062 -0.61104 -0.52156 -0.00007 0.92527 7 3PX -0.58550 -0.75201 1.40457 -0.00013 0.04407 8 3PY 0.26597 -1.95699 0.80021 0.00022 2.72010 9 3PZ -0.00006 -0.00031 0.00017 0.79386 0.00028 10 4XX -0.05589 -0.01804 0.01477 -0.00002 -0.08703 11 4YY 0.00153 0.01888 0.09646 0.00000 -0.01426 12 4ZZ 0.01508 -0.01631 -0.02828 0.00001 0.02573 13 4XY -0.01580 -0.06928 -0.01985 0.00000 0.04074 14 4XZ -0.00001 -0.00001 -0.00001 0.09103 -0.00001 15 4YZ 0.00000 0.00000 0.00002 0.00430 0.00000 16 2 C 1S 0.00021 0.01241 0.00567 0.00000 0.00878 17 2S 0.15526 0.72720 0.53043 0.00002 0.21042 18 2PX -0.23211 -0.22179 -0.29477 -0.00002 -0.07466 19 2PY -0.01828 0.08231 -0.18272 -0.00008 -0.37021 20 2PZ -0.00002 -0.00001 -0.00005 0.04186 -0.00006 21 3S -0.24257 -1.10642 -0.48166 -0.00009 -1.09182 22 3PX 0.74696 2.14105 1.06448 -0.00005 -1.02539 23 3PY 0.31401 -0.45906 0.06263 0.00041 2.14096 24 3PZ 0.00010 0.00012 0.00011 -0.31363 0.00023 25 4XX 0.02487 0.10043 0.04212 -0.00001 -0.02091 26 4YY 0.00591 0.04733 0.06437 -0.00001 0.04238 27 4ZZ -0.00344 -0.02647 -0.01012 0.00002 0.02500 28 4XY 0.02781 0.01579 -0.04260 -0.00001 0.02128 29 4XZ 0.00000 0.00001 0.00000 0.01096 0.00000 30 4YZ 0.00000 0.00001 0.00000 0.06821 0.00000 31 3 C 1S 0.01216 0.02140 -0.01169 0.00000 0.00465 32 2S 0.61691 0.70047 -0.48810 -0.00001 -0.04336 33 2PX 0.08045 0.16476 0.01771 0.00005 0.26990 34 2PY -0.00044 0.00504 -0.14223 -0.00002 -0.06968 35 2PZ 0.00000 0.00001 -0.00002 -0.01031 0.00001 36 3S -3.09204 -2.76077 1.08845 -0.00024 -0.77264 37 3PX -0.81146 0.57469 1.04938 -0.00037 -2.49997 38 3PY -0.71189 -0.09822 0.68707 -0.00017 -1.23839 39 3PZ -0.00014 0.00002 0.00016 0.13178 -0.00036 40 4XX 0.01667 0.05087 -0.05463 0.00000 -0.00615 41 4YY 0.06817 0.03283 -0.03835 -0.00001 -0.01960 42 4ZZ -0.00540 0.00183 0.01518 0.00001 0.01830 43 4XY -0.05639 -0.02492 0.03298 -0.00001 -0.02216 44 4XZ -0.00001 0.00000 0.00000 0.00223 -0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.02373 -0.00001 46 4 C 1S 0.01063 -0.01903 0.01066 0.00000 -0.00969 47 2S 0.37938 -0.65893 0.04065 -0.00003 -0.35277 48 2PX -0.01786 0.01931 0.26025 0.00001 -0.08900 49 2PY 0.39851 0.06555 -0.24143 0.00001 0.06691 50 2PZ 0.00005 0.00001 -0.00001 0.03286 0.00000 51 3S -1.57923 2.78391 -1.33395 0.00006 1.83326 52 3PX -0.14890 -0.25442 -0.45680 -0.00001 0.25883 53 3PY -3.30976 0.68957 1.30095 -0.00044 -2.25771 54 3PZ -0.00045 0.00008 0.00014 -0.14232 -0.00025 55 4XX 0.09411 -0.09868 0.03874 0.00000 -0.04650 56 4YY -0.01650 0.00460 -0.03422 0.00000 0.02215 57 4ZZ -0.02022 0.01082 0.00332 -0.00001 -0.01900 58 4XY 0.06327 0.03539 -0.03268 0.00000 -0.01423 59 4XZ 0.00002 0.00000 0.00000 -0.02529 0.00000 60 4YZ 0.00001 0.00000 -0.00001 0.00200 0.00001 61 5 C 1S 0.00809 -0.01325 0.01482 0.00000 0.02113 62 2S -0.26708 -0.51695 0.42940 0.00006 0.64605 63 2PX -0.55604 0.32874 0.03653 -0.00004 -0.16661 64 2PY 0.05602 0.08577 0.05979 -0.00001 -0.08037 65 2PZ -0.00003 0.00004 0.00001 0.00052 -0.00002 66 3S 0.70106 1.49453 -1.29497 -0.00006 -1.28385 67 3PX 3.95900 -2.52708 -0.23160 0.00046 2.07669 68 3PY -1.12105 1.08970 -0.74944 -0.00012 -0.16373 69 3PZ 0.00014 -0.00005 -0.00013 0.13059 0.00012 70 4XX -0.05713 0.01418 0.04719 0.00001 0.07640 71 4YY 0.04881 -0.11041 0.05333 0.00001 0.05714 72 4ZZ -0.02376 0.03093 -0.02409 -0.00001 -0.04098 73 4XY -0.03994 -0.00698 0.06812 0.00000 -0.01361 74 4XZ -0.00001 0.00000 0.00001 0.00824 0.00001 75 4YZ 0.00001 -0.00002 0.00002 -0.02551 0.00002 76 6 C 1S -0.02323 0.00870 0.00351 0.00000 0.01292 77 2S -0.61485 0.23443 -0.08166 0.00006 0.48346 78 2PX -0.19159 0.32550 0.10180 -0.00003 -0.22597 79 2PY -0.01181 0.27354 -0.02739 -0.00004 -0.26198 80 2PZ -0.00002 0.00006 0.00000 0.05742 -0.00006 81 3S 2.51467 -1.35527 -0.31432 -0.00014 -1.64172 82 3PX 2.55455 -2.35957 -0.35455 0.00042 2.46023 83 3PY 0.32744 -2.43330 1.71041 0.00013 0.95238 84 3PZ 0.00028 -0.00053 0.00023 -0.37435 0.00036 85 4XX 0.01017 -0.04393 0.02802 0.00002 0.12842 86 4YY -0.12599 0.03480 -0.01541 0.00000 -0.06128 87 4ZZ 0.02261 0.01496 -0.01438 -0.00002 -0.02138 88 4XY 0.05507 0.01331 0.01825 0.00001 -0.01984 89 4XZ 0.00001 0.00000 0.00001 -0.00009 0.00001 90 4YZ -0.00002 0.00001 0.00001 -0.07190 0.00000 91 7 C 1S 0.00052 -0.01618 -0.02835 0.00000 -0.01194 92 2S 0.06719 -0.24225 -0.54492 -0.00001 -0.23783 93 2PX 0.05221 -0.18563 -0.10852 -0.00003 -0.10102 94 2PY 0.17034 0.15652 0.18921 -0.00002 -0.09032 95 2PZ 0.00001 -0.00001 0.00000 0.23730 -0.00006 96 3S -0.39075 -0.55135 2.20385 -0.00011 0.29495 97 3PX -0.51013 0.62780 0.94432 0.00025 0.61971 98 3PY -0.58012 -0.90168 -1.10905 0.00004 -0.45094 99 3PZ -0.00004 -0.00006 0.00002 -1.14995 0.00015 100 4XX -0.01888 -0.07671 0.00968 0.00000 -0.07659 101 4YY 0.04268 -0.05729 -0.09259 -0.00002 -0.06301 102 4ZZ 0.00679 0.03270 0.02779 0.00000 0.05534 103 4XY -0.04292 0.00058 -0.02582 0.00000 0.00055 104 4XZ -0.00001 -0.00001 0.00000 -0.01299 -0.00002 105 4YZ 0.00001 0.00000 0.00000 0.03154 -0.00002 106 8 O 1S 0.00366 0.00486 0.01392 0.00000 0.00632 107 2S 0.05739 0.02996 0.15710 0.00000 0.18822 108 2PX 0.01067 -0.00530 -0.38059 0.00008 0.06166 109 2PY -0.05693 -0.21706 -0.07630 0.00006 -0.08005 110 2PZ -0.00001 -0.00006 -0.00005 -0.82999 0.00011 111 3S -0.40372 -0.24399 -0.99444 0.00005 -0.43497 112 3PX -0.04085 -0.18647 0.26590 -0.00013 -0.17478 113 3PY 0.08455 0.45530 0.12921 -0.00006 0.14957 114 3PZ 0.00000 0.00008 0.00005 1.28959 -0.00017 115 4XX 0.01571 0.02975 -0.00254 0.00000 0.04549 116 4YY -0.00682 0.00357 0.05192 0.00001 0.07930 117 4ZZ 0.05008 0.05443 0.16269 -0.00001 0.06538 118 4XY 0.00493 0.00333 -0.02594 0.00000 0.01458 119 4XZ 0.00000 0.00000 -0.00002 -0.03015 0.00000 120 4YZ -0.00001 -0.00001 -0.00002 -0.03196 0.00001 121 9 O 1S 0.00151 -0.00300 -0.00935 0.00000 0.00910 122 2S -0.15896 0.18541 0.01831 0.00007 0.43984 123 2PX 0.25775 -0.12299 0.14066 0.00000 -0.09505 124 2PY -0.18144 0.03655 -0.11482 0.00010 0.18139 125 2PZ 0.00006 0.00009 0.00008 -0.30789 0.00008 126 3S 0.47925 0.14554 0.31406 -0.00003 -0.72276 127 3PX -0.25564 0.35849 -0.02953 0.00001 0.11690 128 3PY 0.30606 -0.34954 0.14322 -0.00023 -0.46602 129 3PZ -0.00007 -0.00018 -0.00013 0.59669 -0.00018 130 4XX -0.02446 0.06253 -0.00260 0.00002 0.12578 131 4YY -0.01741 0.11726 0.00131 0.00003 0.12765 132 4ZZ -0.09657 0.00620 -0.01854 0.00001 0.14859 133 4XY -0.00246 -0.01376 -0.01508 0.00001 -0.01636 134 4XZ 0.00001 0.00001 0.00001 -0.04932 0.00001 135 4YZ 0.00001 0.00001 -0.00001 0.01432 -0.00002 136 10 H 1S 0.20461 -0.01591 0.07264 0.00000 -0.09751 137 2S -0.44916 0.34160 0.07094 0.00006 0.40540 138 11 H 1S 0.06566 -0.04059 -0.09325 0.00002 0.07388 139 2S 0.21238 0.29275 -0.08487 0.00006 0.25244 140 12 H 1S 0.00867 -0.10924 -0.09689 0.00002 0.23723 141 2S 0.37407 0.63097 0.60590 0.00019 0.92576 142 13 H 1S 0.11848 -0.08021 0.21779 -0.00002 -0.18998 143 2S -0.86563 0.11346 0.43677 -0.00006 -0.15071 144 14 H 1S 0.07416 -0.08457 0.10398 -0.00001 -0.17426 145 2S 0.14933 -0.17282 0.35735 0.00001 -0.32863 146 15 N 1S -0.01093 -0.00715 0.00489 0.00000 -0.01021 147 2S 0.19948 0.34127 -0.37469 -0.00004 -0.06536 148 2PX -0.13557 -0.02171 -0.05497 -0.00007 -0.32006 149 2PY 0.34126 0.07652 0.06189 0.00005 0.04796 150 2PZ 0.00003 -0.00001 0.00000 0.00248 -0.00003 151 3S -0.52866 0.02526 -0.13672 0.00010 0.41038 152 3PX 0.08343 0.65981 -0.19036 0.00017 0.82930 153 3PY -1.13593 -0.24840 0.21139 -0.00022 -0.48509 154 3PZ -0.00015 0.00004 0.00002 0.10340 0.00001 155 4XX -0.00336 0.04287 -0.05286 -0.00001 -0.01481 156 4YY 0.00332 0.09632 -0.12044 -0.00002 -0.00930 157 4ZZ 0.08924 0.03388 -0.01452 0.00000 -0.00633 158 4XY 0.01436 -0.04808 0.03247 0.00001 0.00247 159 4XZ 0.00000 0.00000 0.00001 -0.04395 0.00001 160 4YZ -0.00001 0.00001 -0.00001 0.02956 0.00000 161 16 H 1S -0.00918 -0.23379 0.10894 -0.00003 -0.06578 162 2S 0.32338 0.73221 -0.35287 0.00023 0.95168 163 17 H 1S -0.06750 -0.09628 0.08020 -0.00001 -0.14332 164 2S 0.90098 0.13174 -0.21031 0.00003 -0.09474 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.08560 1.10744 1.15995 1.17692 1.24281 1 1 C 1S 0.01181 0.02248 0.00508 0.00695 0.00000 2 2S 0.58949 0.17699 -0.09215 0.09340 0.00000 3 2PX 0.13776 -0.09670 -0.08340 0.40139 -0.00001 4 2PY 0.00474 -0.24092 -0.23565 0.02270 0.00003 5 2PZ 0.00002 -0.00004 -0.00004 0.00003 0.02201 6 3S -0.50552 -1.53457 -1.21765 -0.91985 -0.00001 7 3PX 0.35878 -0.77596 -1.02949 -2.56317 0.00007 8 3PY 0.00214 2.38387 2.07475 -0.04124 -0.00024 9 3PZ 0.00000 0.00026 0.00018 -0.00020 -0.06784 10 4XX 0.02246 0.02313 -0.00176 -0.03035 0.00000 11 4YY 0.09749 0.00622 -0.04734 0.03974 -0.00008 12 4ZZ -0.03938 -0.01601 0.02217 -0.00539 0.00009 13 4XY 0.05351 -0.02810 0.03211 -0.00690 -0.00004 14 4XZ 0.00000 0.00000 0.00001 0.00001 0.03568 15 4YZ 0.00003 0.00000 0.00000 0.00000 0.35875 16 2 C 1S -0.01863 -0.01167 -0.01371 0.01245 0.00000 17 2S -0.71159 -0.09873 -0.02960 0.61492 0.00003 18 2PX -0.03057 -0.05850 -0.10266 0.38442 0.00001 19 2PY -0.08157 0.16676 -0.20399 0.05529 0.00000 20 2PZ -0.00002 0.00001 -0.00004 0.00003 -0.01005 21 3S 2.04517 2.70510 1.13360 -0.87383 -0.00024 22 3PX 1.00966 -0.41960 -0.14859 -1.09203 0.00004 23 3PY -0.56388 0.64968 2.55665 0.96988 -0.00006 24 3PZ 0.00002 0.00004 0.00032 0.00003 0.04189 25 4XX -0.03487 0.01223 -0.03360 0.01557 -0.00003 26 4YY -0.05857 0.05025 0.03486 0.05363 0.00003 27 4ZZ 0.00587 -0.04175 0.02331 -0.00589 0.00000 28 4XY -0.03925 -0.04257 -0.00029 -0.03563 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.26114 30 4YZ -0.00002 0.00001 0.00000 0.00001 -0.15421 31 3 C 1S 0.01962 -0.00558 -0.00822 -0.01938 0.00000 32 2S 0.31195 -0.23766 -0.40918 -0.70409 -0.00002 33 2PX 0.11082 -0.10139 0.08502 0.17371 0.00000 34 2PY -0.29991 0.01270 -0.10581 0.01439 0.00001 35 2PZ -0.00003 -0.00001 -0.00001 0.00002 -0.00201 36 3S -2.78082 0.49090 0.29384 1.82719 0.00012 37 3PX 0.20274 0.88463 -0.41129 -0.34847 0.00002 38 3PY 1.17869 -0.47304 -0.95799 -0.76932 -0.00001 39 3PZ 0.00016 0.00001 -0.00016 -0.00012 -0.00532 40 4XX -0.03531 -0.04342 -0.07212 0.02355 0.00004 41 4YY 0.06893 0.01124 -0.03664 -0.13802 0.00003 42 4ZZ 0.01382 -0.01329 0.04598 0.03197 -0.00007 43 4XY -0.07701 0.04469 0.05023 0.02339 0.00005 44 4XZ -0.00002 0.00000 -0.00001 0.00000 -0.24801 45 4YZ 0.00000 0.00001 -0.00001 -0.00002 -0.15652 46 4 C 1S 0.01524 0.02818 0.00686 0.00380 0.00000 47 2S 0.11493 0.90492 0.47309 0.08385 0.00000 48 2PX 0.28952 -0.09405 -0.19034 0.21463 0.00000 49 2PY 0.09666 0.09456 -0.02510 0.03565 0.00000 50 2PZ 0.00003 0.00001 -0.00002 0.00002 -0.00549 51 3S -2.19617 -2.51452 0.22754 -0.99748 0.00000 52 3PX -0.59803 -0.37341 -0.22627 -1.46943 0.00002 53 3PY -1.62564 -0.49447 -0.43837 -0.43136 0.00008 54 3PZ -0.00026 -0.00010 -0.00008 -0.00018 -0.01817 55 4XX 0.06874 0.14365 0.02511 0.05781 0.00000 56 4YY -0.06309 0.01822 0.05653 -0.06391 -0.00007 57 4ZZ 0.01136 -0.04346 -0.01661 0.03043 0.00007 58 4XY 0.02622 0.02981 -0.01945 -0.00948 -0.00002 59 4XZ 0.00001 0.00002 0.00000 0.00000 -0.00918 60 4YZ -0.00001 0.00001 0.00001 -0.00002 0.30460 61 5 C 1S -0.02583 -0.00436 -0.00950 0.00840 0.00000 62 2S -0.65108 -0.54228 -0.34209 -0.03360 0.00002 63 2PX -0.05650 -0.04566 0.04800 0.02749 0.00000 64 2PY -0.04504 0.14064 -0.22519 0.27312 0.00001 65 2PZ -0.00001 0.00002 -0.00003 0.00004 -0.01087 66 3S 3.03510 0.23232 1.04635 -1.81561 -0.00008 67 3PX 1.13765 1.70696 0.27763 1.63125 -0.00005 68 3PY -0.74674 0.06962 1.41179 -0.82799 -0.00001 69 3PZ -0.00002 0.00015 0.00021 0.00002 0.04353 70 4XX 0.01396 -0.07479 -0.00450 -0.06567 -0.00004 71 4YY -0.07499 -0.00554 -0.07123 0.01166 0.00004 72 4ZZ -0.01025 0.00105 0.00854 0.04241 0.00000 73 4XY -0.03018 -0.05338 -0.06578 0.02307 -0.00003 74 4XZ 0.00000 -0.00001 -0.00001 -0.00001 0.29094 75 4YZ -0.00001 0.00000 -0.00002 0.00000 -0.14880 76 6 C 1S 0.02218 -0.01278 0.01743 -0.02529 0.00000 77 2S 0.77837 -0.10942 0.30569 -0.28630 -0.00003 78 2PX 0.09984 -0.16466 0.17388 -0.08057 -0.00002 79 2PY -0.20110 0.07023 -0.08851 -0.10698 0.00000 80 2PZ -0.00002 0.00000 0.00000 -0.00002 0.01128 81 3S -1.34748 -0.17771 -0.71831 2.93866 0.00020 82 3PX -0.30094 2.44928 0.18948 1.72277 -0.00007 83 3PY 1.11892 -1.09286 0.05900 -0.38304 -0.00002 84 3PZ 0.00014 0.00004 0.00002 0.00008 -0.02448 85 4XX 0.05770 -0.00861 0.02025 -0.01543 0.00004 86 4YY 0.09017 -0.04521 0.05236 0.01047 0.00005 87 4ZZ -0.05277 0.01156 -0.02481 0.00675 -0.00009 88 4XY 0.05096 -0.00813 -0.05081 0.04593 0.00006 89 4XZ 0.00001 0.00000 0.00000 0.00001 -0.31699 90 4YZ 0.00003 -0.00001 0.00000 0.00000 -0.21459 91 7 C 1S -0.00914 -0.01603 0.00399 0.00585 0.00000 92 2S -0.28861 -0.24968 0.00489 -0.04658 -0.00001 93 2PX -0.16996 -0.09719 -0.08011 -0.15510 0.00000 94 2PY 0.01230 -0.16497 0.08561 -0.08175 0.00000 95 2PZ -0.00002 -0.00003 0.00001 -0.00003 -0.02271 96 3S 0.87202 0.12047 -0.12641 -1.67466 0.00000 97 3PX 0.77594 0.39781 -0.06782 -0.02486 0.00004 98 3PY -0.13696 -0.70682 -1.08547 0.58900 0.00002 99 3PZ 0.00011 -0.00008 -0.00015 0.00007 0.10137 100 4XX -0.02888 0.01496 0.00019 -0.11101 0.00001 101 4YY -0.00873 -0.12909 0.02259 0.07427 -0.00003 102 4ZZ -0.00401 0.03162 0.00444 0.00151 0.00001 103 4XY 0.00567 0.07314 -0.10347 -0.06205 0.00002 104 4XZ 0.00000 0.00001 -0.00002 -0.00003 -0.09222 105 4YZ -0.00001 -0.00001 0.00003 -0.00001 0.09187 106 8 O 1S -0.00210 0.01076 0.00884 -0.01095 0.00000 107 2S 0.01824 0.06007 0.01099 -0.06239 0.00001 108 2PX 0.13954 -0.32205 0.10019 0.37162 0.00001 109 2PY -0.00151 0.05545 -0.27616 -0.17710 0.00001 110 2PZ 0.00005 -0.00001 -0.00005 0.00002 0.00522 111 3S -0.06298 -0.42358 -0.51950 0.71278 0.00000 112 3PX -0.29409 0.36621 -0.26934 -0.52133 -0.00002 113 3PY 0.02770 -0.16501 0.40867 0.46500 -0.00001 114 3PZ -0.00008 0.00001 0.00009 -0.00003 -0.01649 115 4XX -0.01240 -0.02536 0.01743 0.08800 0.00000 116 4YY -0.01505 0.08220 -0.02114 -0.04781 0.00001 117 4ZZ 0.02207 0.04226 0.06495 -0.10142 0.00000 118 4XY 0.01156 -0.01245 0.01830 0.03421 0.00000 119 4XZ 0.00000 -0.00001 -0.00001 0.00002 -0.03075 120 4YZ 0.00000 0.00000 -0.00002 0.00002 0.00892 121 9 O 1S 0.00239 -0.00073 -0.00549 0.00422 0.00000 122 2S -0.04838 0.27220 -0.17991 -0.02310 -0.00007 123 2PX -0.17896 -0.25030 0.16017 0.03663 -0.00002 124 2PY -0.01684 0.17007 -0.32304 0.02741 0.00000 125 2PZ 0.00002 0.00001 -0.00001 0.00000 0.05842 126 3S 0.09436 -0.35946 0.78143 0.01582 0.00015 127 3PX 0.27018 0.51821 -0.19294 -0.27522 0.00005 128 3PY -0.02399 -0.57842 0.55030 -0.09143 -0.00002 129 3PZ -0.00004 -0.00008 0.00001 -0.00002 -0.13260 130 4XX 0.00961 0.05294 -0.00994 0.00918 -0.00003 131 4YY -0.02774 0.07551 -0.01188 -0.00608 0.00000 132 4ZZ -0.00821 0.11486 -0.13825 -0.00562 -0.00003 133 4XY 0.01692 0.02858 -0.02205 -0.02189 0.00000 134 4XZ 0.00000 0.00001 0.00002 -0.00001 0.04700 135 4YZ -0.00001 -0.00002 0.00001 0.00000 -0.06905 136 10 H 1S 0.07083 -0.08880 0.06040 -0.02479 0.00000 137 2S 0.15514 0.57770 -0.27121 -0.19458 -0.00001 138 11 H 1S 0.36113 -0.29583 -0.19615 -0.26339 -0.00001 139 2S 0.67419 -0.41936 -0.19080 -0.37481 -0.00002 140 12 H 1S -0.17554 0.03910 0.31386 0.01333 0.00001 141 2S -0.22351 -0.32367 0.98734 0.50893 0.00000 142 13 H 1S -0.19220 -0.25626 -0.46331 0.09021 0.00001 143 2S -0.32169 -0.49769 -0.63142 0.19766 0.00002 144 14 H 1S 0.25313 0.29910 0.12227 0.43959 0.00000 145 2S 0.49352 0.35905 0.10641 0.70235 -0.00001 146 15 N 1S -0.01232 -0.00957 -0.00212 0.00462 0.00000 147 2S -0.35590 0.38413 0.10798 0.18091 0.00000 148 2PX -0.10722 -0.17765 0.37071 -0.21198 0.00000 149 2PY 0.06656 -0.00033 -0.18726 -0.07996 0.00000 150 2PZ 0.00000 -0.00002 0.00001 -0.00003 -0.00627 151 3S 0.50963 0.20634 0.32081 -0.37451 -0.00004 152 3PX -0.05841 0.51175 -1.06078 0.45003 -0.00001 153 3PY -0.06732 -0.75672 0.43275 -0.01186 0.00002 154 3PZ -0.00002 -0.00005 -0.00003 0.00004 0.02968 155 4XX -0.08544 0.02508 -0.00137 0.07091 0.00001 156 4YY -0.06705 0.13009 0.09070 -0.02520 0.00000 157 4ZZ -0.04398 0.02400 -0.05120 0.03680 -0.00002 158 4XY 0.01505 -0.01241 0.00792 -0.01162 0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.10500 160 4YZ 0.00000 0.00002 0.00002 -0.00001 -0.02014 161 16 H 1S -0.16607 -0.28175 -0.05983 0.09351 0.00000 162 2S -0.13198 1.02307 -0.96768 0.41758 -0.00002 163 17 H 1S 0.03289 -0.00383 0.00624 -0.01398 0.00000 164 2S -0.13633 0.28825 -0.00712 0.04214 -0.00001 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.26847 1.28347 1.29253 1.36264 1.37487 1 1 C 1S 0.01249 0.03013 0.00000 0.02957 -0.00030 2 2S 0.29453 0.60611 0.00012 0.85582 -0.00440 3 2PX -0.43057 -0.02118 0.00001 0.09334 0.00168 4 2PY 0.41657 -0.56095 -0.00019 0.24019 0.00082 5 2PZ 0.00002 -0.00008 -0.00123 0.00004 0.02580 6 3S -2.01934 -2.41526 -0.00009 -2.47300 0.03388 7 3PX 2.74983 -0.15664 -0.00060 0.16073 -0.02481 8 3PY -1.07552 6.62761 0.00220 -2.76310 -0.00803 9 3PZ 0.00008 0.00084 0.06733 -0.00037 -0.09059 10 4XX 0.03180 0.04441 0.00007 0.01095 -0.00023 11 4YY 0.01003 0.04731 0.00003 0.02747 -0.00013 12 4ZZ -0.01815 -0.04010 -0.00008 0.00685 0.00025 13 4XY 0.02667 -0.00251 0.00006 -0.00008 0.00011 14 4XZ 0.00000 0.00014 -0.41869 0.00001 -0.21837 15 4YZ 0.00000 0.00003 -0.04584 -0.00001 0.17526 16 2 C 1S 0.01371 -0.03698 -0.00001 0.01087 0.00004 17 2S 0.19327 -0.57296 -0.00014 0.04315 0.00129 18 2PX 0.03726 -0.05191 -0.00001 -0.10871 -0.00043 19 2PY -0.19033 0.02139 0.00002 -0.08436 0.00102 20 2PZ -0.00003 -0.00002 0.02914 -0.00002 0.05008 21 3S -1.85282 4.75805 0.00151 -2.68105 -0.00277 22 3PX -0.18541 -2.85524 -0.00091 0.51408 0.01158 23 3PY 0.80452 1.61013 0.00056 -0.54960 -0.00211 24 3PZ 0.00010 -0.00002 -0.02203 -0.00003 0.03309 25 4XX 0.06422 -0.01410 -0.00001 -0.05111 -0.00015 26 4YY -0.02607 -0.04482 0.00002 0.00027 0.00024 27 4ZZ -0.02890 0.01226 -0.00003 0.05409 0.00001 28 4XY 0.07141 -0.14016 -0.00003 0.01268 0.00032 29 4XZ 0.00001 -0.00003 0.03520 0.00000 0.17823 30 4YZ 0.00001 0.00004 -0.17070 0.00001 -0.21812 31 3 C 1S 0.00267 0.00570 0.00000 -0.02415 -0.00002 32 2S 0.07138 0.36084 0.00009 -0.59346 -0.00073 33 2PX -0.04869 0.00752 0.00001 0.18059 0.00056 34 2PY 0.21133 0.14953 0.00005 -0.15033 -0.00040 35 2PZ 0.00002 0.00002 -0.00789 -0.00001 -0.03355 36 3S 1.06195 0.33229 0.00009 2.06926 -0.00648 37 3PX 0.20707 -1.03202 -0.00039 -1.45893 0.00143 38 3PY -1.52438 -0.27979 -0.00010 2.24154 0.00373 39 3PZ -0.00019 -0.00013 0.01958 0.00018 -0.08927 40 4XX 0.04866 0.00114 0.00001 -0.05740 -0.00008 41 4YY 0.00590 0.04182 0.00003 -0.01478 -0.00017 42 4ZZ -0.05605 -0.01892 -0.00003 0.05112 0.00021 43 4XY 0.06352 0.03573 0.00002 -0.03183 -0.00026 44 4XZ 0.00002 0.00002 -0.05634 -0.00003 -0.14191 45 4YZ 0.00002 0.00005 -0.10378 -0.00001 0.01875 46 4 C 1S 0.00885 0.00506 0.00000 0.01255 -0.00005 47 2S 0.28111 -0.01423 -0.00004 0.25610 -0.00104 48 2PX -0.17164 -0.06511 -0.00001 -0.12005 0.00036 49 2PY -0.09523 0.05182 0.00002 0.02626 -0.00005 50 2PZ -0.00003 0.00000 -0.00590 -0.00001 0.01552 51 3S 0.08975 -0.33933 -0.00004 -1.48475 0.00058 52 3PX 0.78890 1.44950 0.00036 2.02354 -0.00194 53 3PY 0.40710 -0.71712 -0.00029 0.20176 0.00015 54 3PZ 0.00012 0.00001 0.04355 0.00019 0.08878 55 4XX 0.01593 -0.02703 -0.00002 -0.04929 -0.00008 56 4YY 0.06508 0.03040 -0.00002 0.02898 -0.00019 57 4ZZ -0.06205 -0.01438 0.00003 0.02996 0.00023 58 4XY 0.01881 0.03486 -0.00001 -0.07991 -0.00021 59 4XZ 0.00001 -0.00003 0.06380 -0.00004 -0.02432 60 4YZ 0.00001 -0.00002 0.09437 0.00001 -0.05898 61 5 C 1S -0.00072 0.01027 0.00001 0.01525 0.00008 62 2S -0.12183 0.10313 0.00007 0.33090 0.00175 63 2PX -0.03609 0.08724 0.00003 0.11717 0.00040 64 2PY 0.09899 0.11125 0.00004 -0.27397 -0.00008 65 2PZ 0.00001 0.00001 0.01989 -0.00003 -0.07884 66 3S 0.42092 -1.19796 -0.00079 -0.62080 -0.01664 67 3PX -0.69908 0.60084 0.00040 0.15674 0.00621 68 3PY -0.50772 -1.72854 -0.00058 -0.01370 -0.00167 69 3PZ -0.00012 -0.00017 -0.05162 0.00000 -0.03114 70 4XX -0.02143 -0.02411 -0.00003 -0.05896 -0.00026 71 4YY 0.06382 0.08690 0.00002 0.04452 0.00020 72 4ZZ -0.03931 -0.04018 0.00002 0.01959 0.00012 73 4XY 0.00240 0.04292 -0.00001 -0.03509 0.00010 74 4XZ -0.00001 -0.00004 0.12891 -0.00001 -0.33342 75 4YZ 0.00002 0.00000 0.05474 -0.00002 -0.11150 76 6 C 1S 0.00225 0.00865 0.00000 -0.04628 -0.00010 77 2S 0.12947 -0.22634 -0.00009 -0.83574 -0.00035 78 2PX -0.27740 -0.28260 -0.00011 -0.10157 -0.00147 79 2PY 0.09271 0.06287 0.00001 -0.08847 -0.00120 80 2PZ -0.00001 0.00000 -0.03455 -0.00002 0.00954 81 3S -1.17817 -2.17680 -0.00044 5.26720 0.01592 82 3PX -0.06726 3.28362 0.00144 -0.42781 0.01460 83 3PY 0.07731 1.56016 0.00051 0.32782 0.00068 84 3PZ 0.00000 0.00042 0.11927 0.00002 0.03861 85 4XX -0.02477 -0.02402 0.00001 -0.07187 -0.00042 86 4YY 0.02632 -0.00859 -0.00008 0.01631 0.00019 87 4ZZ -0.01110 -0.00725 0.00005 0.04740 0.00018 88 4XY 0.02371 -0.07218 -0.00003 0.01598 0.00000 89 4XZ 0.00001 0.00004 -0.15111 -0.00001 0.34327 90 4YZ 0.00002 -0.00011 0.31561 0.00000 -0.26802 91 7 C 1S -0.02563 -0.01785 0.00000 -0.01212 0.00020 92 2S -0.44826 -0.09580 0.00008 -0.38696 0.00275 93 2PX -0.18014 -0.06201 -0.00004 -0.18505 -0.00043 94 2PY 0.01860 -0.23369 -0.00009 0.06352 0.00023 95 2PZ -0.00001 -0.00006 0.08759 -0.00002 0.00570 96 3S 2.72597 0.97316 -0.00013 1.31251 -0.02833 97 3PX 1.90212 0.88124 -0.00028 0.88331 -0.01949 98 3PY 0.44161 -1.49681 -0.00056 0.75488 -0.00331 99 3PZ 0.00023 -0.00003 -0.34484 0.00023 -0.00078 100 4XX 0.00327 0.00592 -0.00007 -0.04705 -0.00008 101 4YY -0.04099 -0.01556 0.00003 0.00937 -0.00016 102 4ZZ 0.01057 0.01145 0.00004 0.03887 0.00008 103 4XY 0.03316 -0.03159 -0.00008 0.01745 -0.00008 104 4XZ 0.00001 -0.00015 0.43407 0.00000 0.28870 105 4YZ -0.00003 0.00009 -0.03713 -0.00010 0.07757 106 8 O 1S -0.00414 0.01537 0.00001 -0.00056 0.00002 107 2S 0.09840 -0.05666 0.00005 0.12775 -0.00020 108 2PX 0.28257 0.05207 -0.00001 0.12338 -0.00136 109 2PY -0.08513 -0.38442 -0.00012 0.05476 0.00050 110 2PZ 0.00002 -0.00002 -0.07030 0.00001 0.02977 111 3S 0.00211 -0.59654 -0.00047 0.01401 -0.00091 112 3PX -0.63355 -0.35218 -0.00006 -0.31290 0.00432 113 3PY 0.21618 0.46092 0.00005 -0.02933 -0.00148 114 3PZ -0.00005 0.00000 0.26009 -0.00009 0.05223 115 4XX 0.02624 0.00089 0.00002 0.04879 -0.00025 116 4YY -0.02748 -0.01819 0.00003 -0.01893 0.00034 117 4ZZ 0.04424 0.05452 0.00002 0.04491 -0.00018 118 4XY 0.03556 0.03880 0.00004 0.02669 -0.00003 119 4XZ 0.00001 -0.00005 0.04901 0.00004 0.01359 120 4YZ 0.00001 0.00001 -0.14462 0.00004 -0.13212 121 9 O 1S 0.00358 -0.00846 0.00001 0.01621 0.00005 122 2S -0.16015 -0.11484 0.00007 0.17421 -0.00154 123 2PX -0.28987 -0.05876 -0.00009 -0.08752 -0.00281 124 2PY -0.04903 -0.23680 -0.00015 0.10039 -0.00229 125 2PZ -0.00001 0.00000 -0.06842 0.00002 -0.00228 126 3S 0.09610 0.74490 -0.00007 -0.72646 0.00211 127 3PX 0.54830 0.18249 0.00026 0.04207 0.00848 128 3PY 0.08161 0.17634 0.00024 -0.09412 0.00494 129 3PZ 0.00002 -0.00011 0.24221 -0.00001 0.03175 130 4XX -0.02851 0.02037 0.00007 0.04461 -0.00008 131 4YY -0.05039 -0.03490 -0.00004 0.01538 0.00041 132 4ZZ -0.02171 -0.08481 0.00003 0.10068 -0.00117 133 4XY 0.08834 0.01058 0.00000 0.01115 0.00080 134 4XZ -0.00001 0.00007 -0.04943 -0.00007 0.04273 135 4YZ 0.00000 -0.00011 0.21550 0.00002 0.10750 136 10 H 1S 0.23915 0.06199 0.00010 0.09391 0.00210 137 2S 0.23417 0.04290 0.00007 0.15086 0.00114 138 11 H 1S -0.43644 0.15224 0.00006 0.46314 0.00096 139 2S -0.69546 0.15801 0.00006 0.80098 0.00142 140 12 H 1S 0.13042 -0.45379 -0.00013 0.06135 0.00198 141 2S 0.61614 -0.21838 -0.00005 0.28108 0.00037 142 13 H 1S 0.12267 0.30523 0.00011 0.11931 0.00085 143 2S 0.25273 0.55520 0.00020 -0.04615 0.00120 144 14 H 1S -0.18544 -0.35915 -0.00010 -0.35047 0.00027 145 2S -0.32311 -0.54591 -0.00015 -0.60290 0.00038 146 15 N 1S -0.02897 -0.00588 0.00000 0.05072 -0.00013 147 2S -0.62115 0.04871 0.00004 0.89180 0.00010 148 2PX -0.02929 -0.17316 -0.00008 0.14788 -0.00063 149 2PY 0.13656 -0.21375 -0.00010 0.07896 -0.00164 150 2PZ 0.00002 -0.00004 -0.02475 0.00002 0.08869 151 3S 1.63189 0.48203 0.00021 -3.38244 0.00417 152 3PX -0.33163 0.00666 0.00000 -1.05542 -0.00319 153 3PY -0.53323 0.23313 0.00014 0.20735 0.00238 154 3PZ -0.00010 0.00007 -0.11098 -0.00005 -0.00892 155 4XX -0.20136 0.01636 -0.00002 0.09674 -0.00052 156 4YY -0.07287 0.03242 0.00007 0.18979 0.00007 157 4ZZ -0.02704 -0.04165 -0.00005 0.08149 0.00007 158 4XY 0.00590 -0.04644 -0.00002 0.07945 -0.00025 159 4XZ -0.00001 -0.00004 0.12045 0.00001 -0.10260 160 4YZ -0.00001 0.00009 -0.24849 0.00002 0.36026 161 16 H 1S -0.21838 -0.01571 -0.00003 -0.11197 -0.00066 162 2S -0.46232 -0.11935 -0.00007 0.23902 -0.00480 163 17 H 1S 0.12756 -0.10306 -0.00004 0.39139 0.00000 164 2S -0.08090 -0.21560 -0.00010 0.52152 -0.00115 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.37599 1.40789 1.44776 1.45548 1.48302 1 1 C 1S -0.05027 0.00000 0.00000 -0.00006 0.00000 2 2S -0.73071 0.00015 0.00000 0.13565 0.00001 3 2PX 0.27700 0.00003 -0.00016 0.31988 0.00001 4 2PY 0.13244 0.00012 -0.00005 0.07367 -0.00002 5 2PZ -0.00010 -0.02904 -0.04667 0.00003 0.02897 6 3S 5.60155 -0.00028 -0.00036 0.83615 -0.00029 7 3PX -4.08014 0.00034 0.00143 -2.75974 -0.00012 8 3PY -1.29755 -0.00078 -0.00033 1.78746 -0.00001 9 3PZ -0.00001 0.14959 0.04359 -0.00006 -0.16640 10 4XX -0.04269 0.00002 0.00000 -0.00984 0.00001 11 4YY -0.01560 -0.00003 -0.00003 -0.04055 -0.00005 12 4ZZ 0.03948 0.00002 0.00002 0.07257 0.00004 13 4XY 0.01685 0.00001 -0.00003 0.04629 -0.00001 14 4XZ 0.00137 -0.08927 0.01098 0.00004 -0.08242 15 4YZ -0.00106 0.06829 0.17784 0.00004 0.27217 16 2 C 1S 0.00679 0.00000 0.00001 -0.03701 0.00000 17 2S 0.21440 -0.00002 0.00028 -0.70691 -0.00003 18 2PX -0.07224 0.00005 -0.00001 0.04738 -0.00003 19 2PY 0.17123 -0.00005 0.00004 -0.13187 -0.00002 20 2PZ -0.00029 -0.00458 0.08347 0.00002 0.06523 21 3S -0.44431 -0.00064 -0.00146 3.87889 0.00012 22 3PX 1.90927 0.00008 -0.00057 0.65075 0.00009 23 3PY -0.36230 0.00006 -0.00127 3.19310 0.00013 24 3PZ -0.00006 0.06161 0.02690 0.00046 0.11669 25 4XX -0.02137 0.00001 0.00006 -0.07032 -0.00001 26 4YY 0.03181 0.00000 0.00008 -0.04892 0.00004 27 4ZZ 0.00593 0.00000 -0.00013 0.11217 -0.00003 28 4XY 0.05382 0.00003 0.00005 -0.00075 0.00001 29 4XZ -0.00110 -0.08927 -0.21243 -0.00010 -0.00787 30 4YZ 0.00135 -0.07513 -0.31074 -0.00012 -0.13300 31 3 C 1S -0.00364 0.00000 -0.00001 0.01703 0.00000 32 2S -0.11870 -0.00006 -0.00014 0.40672 -0.00001 33 2PX 0.09146 0.00002 -0.00006 0.09075 0.00002 34 2PY -0.06817 0.00000 -0.00009 0.20453 0.00002 35 2PZ 0.00020 0.01376 0.08317 0.00007 -0.11290 36 3S -1.07838 0.00023 0.00065 -1.62422 0.00009 37 3PX 0.23907 -0.00010 -0.00038 0.74777 0.00001 38 3PY 0.62341 0.00000 0.00065 -1.87356 0.00004 39 3PZ 0.00063 -0.04435 -0.04831 -0.00019 -0.02660 40 4XX -0.01707 -0.00002 -0.00002 -0.04942 -0.00002 41 4YY -0.02632 -0.00002 0.00006 0.00446 -0.00010 42 4ZZ 0.03677 0.00004 -0.00005 0.06740 0.00012 43 4XY -0.04648 -0.00001 -0.00004 0.07509 -0.00005 44 4XZ 0.00088 0.11508 0.31204 0.00011 0.09787 45 4YZ -0.00009 0.02265 -0.31592 -0.00014 0.50841 46 4 C 1S -0.00771 0.00000 0.00000 0.00489 0.00000 47 2S -0.17336 0.00000 -0.00009 0.10154 0.00007 48 2PX 0.06049 0.00000 0.00001 -0.02093 -0.00001 49 2PY -0.00626 -0.00003 0.00007 -0.20479 0.00000 50 2PZ -0.00009 0.01142 0.09471 0.00000 -0.08636 51 3S 0.10140 -0.00008 0.00048 -0.71384 -0.00032 52 3PX -0.32679 0.00008 -0.00046 0.76444 0.00028 53 3PY 0.02695 0.00006 -0.00001 -0.16348 0.00001 54 3PZ -0.00057 -0.01097 -0.03592 0.00002 -0.03203 55 4XX -0.01246 -0.00003 -0.00004 -0.05948 0.00005 56 4YY -0.03440 0.00003 0.00003 -0.00019 0.00009 57 4ZZ 0.04043 0.00000 0.00001 0.07739 -0.00014 58 4XY -0.03695 -0.00001 -0.00009 0.08371 0.00008 59 4XZ 0.00012 0.07987 0.46280 0.00017 -0.33344 60 4YZ 0.00031 -0.12415 -0.12504 -0.00003 -0.40286 61 5 C 1S 0.01334 0.00000 0.00001 -0.02322 0.00000 62 2S 0.29217 -0.00002 0.00031 -0.64983 -0.00007 63 2PX 0.06503 0.00001 -0.00008 0.17027 0.00000 64 2PY -0.01550 -0.00004 -0.00008 0.16584 0.00001 65 2PZ 0.00048 0.03074 0.05957 0.00006 0.06943 66 3S -2.77136 0.00018 -0.00092 1.66215 0.00055 67 3PX 1.03806 -0.00016 0.00062 -1.17859 -0.00022 68 3PY -0.26428 -0.00017 0.00120 -3.03664 -0.00020 69 3PZ 0.00025 0.06074 0.03660 -0.00050 0.10836 70 4XX -0.05071 -0.00001 0.00002 -0.05416 -0.00001 71 4YY 0.02860 -0.00005 -0.00006 -0.05719 -0.00003 72 4ZZ 0.03021 0.00006 0.00005 0.09399 0.00004 73 4XY 0.00795 -0.00001 -0.00005 0.06045 -0.00002 74 4XZ 0.00199 0.01292 0.05417 0.00003 0.08231 75 4YZ 0.00068 0.16157 0.33549 0.00008 0.14347 76 6 C 1S -0.01642 0.00000 -0.00001 0.02470 0.00000 77 2S -0.05750 -0.00004 -0.00021 0.45480 0.00002 78 2PX -0.24419 0.00002 0.00002 -0.03153 0.00001 79 2PY -0.19691 -0.00006 0.00012 -0.30454 0.00001 80 2PZ -0.00010 0.02110 -0.03980 -0.00006 0.00225 81 3S 2.61144 0.00067 0.00075 -1.78536 -0.00023 82 3PX 2.43870 -0.00048 0.00003 0.22168 -0.00029 83 3PY 0.11487 0.00059 -0.00080 2.93896 -0.00014 84 3PZ -0.00003 -0.13497 0.05886 0.00048 -0.05108 85 4XX -0.06125 0.00000 0.00001 -0.00050 0.00004 86 4YY 0.02164 -0.00001 0.00003 0.03224 0.00003 87 4ZZ 0.03256 0.00003 -0.00006 0.02909 -0.00007 88 4XY 0.00417 0.00000 0.00002 -0.01840 0.00005 89 4XZ -0.00208 -0.03746 -0.07735 -0.00005 -0.29783 90 4YZ 0.00158 0.08265 -0.18347 -0.00008 -0.11250 91 7 C 1S 0.03245 0.00000 -0.00001 0.02517 0.00000 92 2S 0.45081 -0.00002 -0.00008 0.24258 -0.00002 93 2PX -0.06997 0.00001 0.00000 0.01117 -0.00001 94 2PY 0.03753 0.00001 0.00000 -0.04268 0.00000 95 2PZ -0.00004 0.05339 0.02644 -0.00001 -0.00651 96 3S -4.69117 0.00063 0.00064 -0.58131 -0.00009 97 3PX -3.18637 0.00009 0.00084 -2.16278 0.00008 98 3PY -0.54954 0.00016 0.00022 -0.56508 0.00000 99 3PZ -0.00032 -0.23366 -0.05885 -0.00014 0.08370 100 4XX -0.00422 -0.00002 0.00003 -0.05777 -0.00001 101 4YY -0.02761 -0.00012 0.00002 0.04431 0.00002 102 4ZZ 0.00493 0.00015 -0.00005 0.03910 -0.00002 103 4XY -0.00600 0.00003 -0.00001 0.03404 -0.00002 104 4XZ -0.00180 -0.03905 -0.02888 -0.00004 0.05753 105 4YZ -0.00041 0.57160 -0.12640 -0.00012 -0.06944 106 8 O 1S 0.00201 0.00001 -0.00001 0.03384 0.00000 107 2S -0.04532 0.00024 -0.00017 0.51537 -0.00005 108 2PX -0.22364 0.00007 0.00003 -0.08061 -0.00001 109 2PY 0.08135 0.00006 -0.00003 0.03423 -0.00001 110 2PZ -0.00019 0.06786 -0.04058 -0.00003 -0.00277 111 3S -0.11350 -0.00054 0.00058 -1.86285 0.00013 112 3PX 0.71520 -0.00017 -0.00008 0.17217 0.00001 113 3PY -0.23184 -0.00023 0.00021 -0.60200 0.00005 114 3PZ -0.00026 0.18836 0.01052 -0.00008 -0.03448 115 4XX -0.04441 0.00006 -0.00001 -0.00229 0.00000 116 4YY 0.05103 0.00012 -0.00009 0.19824 -0.00002 117 4ZZ -0.03045 -0.00001 -0.00003 0.19627 -0.00001 118 4XY -0.00840 0.00005 -0.00001 0.03004 -0.00001 119 4XZ -0.00010 -0.25245 0.05842 0.00007 0.05511 120 4YZ 0.00079 -0.23170 0.06751 0.00006 0.02172 121 9 O 1S 0.00805 0.00000 -0.00001 0.03543 0.00000 122 2S -0.26654 0.00006 -0.00018 0.69510 -0.00001 123 2PX -0.46345 0.00004 -0.00008 0.17150 0.00002 124 2PY -0.37688 0.00009 0.00001 -0.11459 0.00001 125 2PZ -0.00007 -0.06046 0.00462 0.00000 0.02631 126 3S 0.38919 -0.00021 0.00040 -1.73309 0.00007 127 3PX 1.40064 -0.00015 0.00018 -0.35704 -0.00006 128 3PY 0.80594 -0.00011 -0.00009 0.53368 -0.00005 129 3PZ -0.00001 -0.00308 0.02934 0.00007 -0.02627 130 4XX -0.01936 -0.00002 -0.00005 0.24985 0.00000 131 4YY 0.07284 0.00005 -0.00007 0.20776 -0.00003 132 4ZZ -0.20193 0.00000 -0.00001 0.07409 0.00002 133 4XY 0.13704 -0.00007 0.00005 -0.06909 0.00000 134 4XZ -0.00016 0.34190 -0.09629 -0.00006 -0.06148 135 4YZ -0.00063 -0.27233 0.06261 0.00008 0.06872 136 10 H 1S 0.34376 -0.00005 0.00006 -0.02838 -0.00002 137 2S 0.18702 -0.00002 0.00005 -0.04706 -0.00002 138 11 H 1S 0.15951 0.00000 0.00011 -0.28066 -0.00001 139 2S 0.23746 0.00000 0.00020 -0.53069 0.00000 140 12 H 1S 0.32319 0.00005 -0.00023 0.46639 0.00003 141 2S 0.05328 0.00013 -0.00036 0.80080 0.00005 142 13 H 1S 0.13703 0.00006 -0.00024 0.60435 0.00002 143 2S 0.19451 0.00004 -0.00041 1.01096 0.00005 144 14 H 1S 0.04574 0.00000 0.00006 -0.09702 -0.00004 145 2S 0.06333 0.00000 0.00011 -0.18147 -0.00007 146 15 N 1S -0.02180 0.00002 -0.00001 0.03176 0.00000 147 2S 0.01129 0.00018 -0.00003 0.25561 -0.00001 148 2PX -0.10206 0.00006 -0.00001 0.01054 -0.00002 149 2PY -0.27021 0.00009 -0.00005 0.09605 0.00000 150 2PZ -0.00056 -0.01118 0.05717 0.00003 -0.00270 151 3S 0.71280 -0.00108 0.00043 -1.84211 0.00004 152 3PX -0.53272 -0.00034 0.00012 -0.57410 0.00017 153 3PY 0.39018 -0.00005 0.00006 0.07585 0.00004 154 3PZ 0.00005 0.02416 -0.05877 -0.00006 0.01069 155 4XX -0.08890 0.00001 0.00001 0.03182 0.00004 156 4YY 0.02461 0.00005 -0.00003 0.06407 0.00001 157 4ZZ -0.00159 0.00003 -0.00002 0.04698 -0.00005 158 4XY -0.03961 0.00004 -0.00001 0.06549 0.00002 159 4XZ 0.00057 0.03438 -0.14085 -0.00005 -0.16324 160 4YZ -0.00217 -0.04424 0.08253 0.00004 -0.10155 161 16 H 1S -0.10858 -0.00003 0.00002 -0.06547 0.00003 162 2S -0.80225 0.00012 -0.00007 0.11824 0.00007 163 17 H 1S -0.00110 0.00013 -0.00004 0.14826 -0.00004 164 2S -0.19133 0.00018 -0.00007 0.20064 -0.00003 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.50198 1.50471 1.59008 1.64742 1.67011 1 1 C 1S 0.00001 -0.01292 -0.01157 0.00000 -0.03685 2 2S -0.00008 0.10879 -0.26713 -0.00006 -0.58035 3 2PX 0.00031 -0.36227 0.39250 0.00003 0.09927 4 2PY 0.00005 -0.06078 -0.06198 0.00001 -0.02401 5 2PZ -0.00682 -0.00002 0.00003 -0.05058 -0.00001 6 3S -0.00139 1.53159 1.23935 0.00043 5.21016 7 3PX -0.00357 4.02244 -3.95042 0.00015 2.26111 8 3PY -0.00144 1.75957 1.54301 0.00021 5.18043 9 3PZ 0.16964 0.00061 -0.00016 0.34077 0.00101 10 4XX 0.00001 -0.02668 0.04911 0.00002 0.11597 11 4YY 0.00004 -0.06392 -0.05820 -0.00007 -0.15652 12 4ZZ -0.00006 0.10828 0.01854 0.00004 0.04585 13 4XY -0.00002 0.01359 -0.06688 0.00000 -0.02894 14 4XZ 0.07401 0.00009 0.00001 -0.04879 -0.00008 15 4YZ 0.06063 0.00003 -0.00001 0.19520 -0.00005 16 2 C 1S -0.00002 0.01639 0.01289 0.00000 -0.00307 17 2S -0.00031 0.32783 0.38629 0.00003 0.17198 18 2PX -0.00025 0.30535 -0.03724 -0.00001 -0.03235 19 2PY -0.00001 0.02338 0.26221 0.00000 0.02944 20 2PZ -0.10761 -0.00007 0.00003 0.05755 0.00000 21 3S 0.00170 -1.70120 -0.06134 -0.00007 1.25933 22 3PX 0.00246 -2.84235 -1.32486 -0.00011 -1.28263 23 3PY 0.00137 -1.46092 -0.57462 -0.00009 -0.14185 24 3PZ 0.00259 -0.00040 -0.00018 -0.11831 -0.00017 25 4XX -0.00012 0.06441 -0.01909 -0.00001 -0.06890 26 4YY 0.00007 -0.14930 0.05372 0.00005 0.07322 27 4ZZ 0.00004 0.09150 -0.02474 -0.00004 0.00138 28 4XY -0.00004 -0.03781 -0.03040 0.00003 0.02125 29 4XZ 0.45663 0.00040 0.00000 -0.00434 0.00001 30 4YZ 0.21745 0.00018 0.00000 -0.19080 -0.00002 31 3 C 1S 0.00000 0.00129 -0.02479 0.00000 0.00865 32 2S -0.00002 0.05819 -0.41256 0.00001 0.32438 33 2PX 0.00015 -0.16983 0.04487 -0.00001 -0.19137 34 2PY 0.00005 -0.03479 -0.05108 0.00000 -0.01044 35 2PZ -0.10643 -0.00012 -0.00001 -0.01065 -0.00002 36 3S -0.00083 0.69518 2.15985 0.00004 -1.04859 37 3PX 0.00060 -0.64456 -1.34843 -0.00003 0.20640 38 3PY 0.00044 -0.65320 1.57332 0.00000 -1.03178 39 3PZ -0.00744 -0.00012 0.00010 0.01394 -0.00010 40 4XX -0.00001 0.06483 -0.00217 -0.00001 -0.00459 41 4YY 0.00007 -0.12257 -0.01906 -0.00001 0.01957 42 4ZZ -0.00007 0.06132 0.01915 0.00002 -0.00873 43 4XY 0.00004 -0.00188 -0.00597 -0.00002 -0.01002 44 4XZ -0.37471 -0.00034 0.00000 0.05583 -0.00003 45 4YZ 0.14325 0.00016 -0.00001 0.04933 0.00000 46 4 C 1S 0.00002 -0.02580 0.01174 0.00000 -0.01881 47 2S 0.00043 -0.54958 0.24696 -0.00002 -0.48520 48 2PX -0.00014 0.15540 -0.08073 0.00001 0.15939 49 2PY -0.00007 0.06228 0.18902 0.00000 -0.04848 50 2PZ 0.11147 0.00010 0.00002 -0.03772 0.00001 51 3S -0.00155 2.06296 -0.57490 -0.00004 0.70350 52 3PX 0.00203 -2.51671 0.99572 -0.00008 -1.64757 53 3PY 0.00035 -0.43930 -0.03670 -0.00005 -0.85003 54 3PZ 0.01808 -0.00024 0.00007 0.02927 -0.00025 55 4XX -0.00002 -0.03326 0.00851 0.00001 0.01652 56 4YY 0.00008 -0.05063 0.02073 0.00000 -0.03696 57 4ZZ -0.00006 0.08466 -0.03205 -0.00001 0.01971 58 4XY 0.00001 -0.04731 -0.04474 0.00001 0.02224 59 4XZ 0.35271 0.00020 0.00000 -0.08282 0.00000 60 4YZ -0.17175 -0.00018 0.00000 -0.03329 -0.00001 61 5 C 1S -0.00002 0.02960 0.01238 0.00000 0.03113 62 2S -0.00040 0.50078 -0.06200 0.00002 0.23778 63 2PX 0.00012 -0.14925 0.25139 0.00000 0.09865 64 2PY 0.00007 -0.09682 -0.04082 -0.00001 -0.03827 65 2PZ 0.10262 0.00006 0.00002 0.04058 -0.00001 66 3S 0.00194 -2.51070 -2.53288 -0.00026 -4.36819 67 3PX -0.00126 1.55177 1.12752 0.00019 2.66152 68 3PY -0.00096 1.17788 1.26753 -0.00011 -1.44872 69 3PZ -0.03669 0.00025 0.00025 -0.02715 0.00004 70 4XX -0.00001 0.01476 -0.05302 -0.00002 0.03189 71 4YY -0.00010 -0.01971 0.05270 0.00001 0.04872 72 4ZZ 0.00008 0.02581 0.00194 0.00001 -0.10027 73 4XY -0.00003 0.00300 -0.03797 -0.00001 0.07321 74 4XZ -0.04364 -0.00004 0.00000 0.09957 -0.00002 75 4YZ 0.47272 0.00035 0.00002 0.00763 0.00002 76 6 C 1S 0.00000 0.00216 -0.00904 0.00000 0.01233 77 2S 0.00002 -0.04256 -0.01674 0.00002 0.30055 78 2PX -0.00010 0.12372 -0.33220 -0.00002 -0.32691 79 2PY -0.00001 -0.00039 0.23620 -0.00003 -0.42241 80 2PZ 0.00008 0.00001 0.00000 0.00478 -0.00008 81 3S 0.00018 -0.02479 -1.35388 -0.00007 -1.64590 82 3PX -0.00050 0.67872 5.46829 0.00037 5.64951 83 3PY -0.00223 2.66546 -4.26802 0.00046 6.57295 84 3PZ -0.13921 0.00033 -0.00012 -0.16971 0.00128 85 4XX -0.00001 0.01095 -0.00833 -0.00001 0.09682 86 4YY 0.00001 -0.04030 -0.10045 -0.00001 0.00790 87 4ZZ -0.00001 0.05156 0.11031 0.00002 -0.10929 88 4XY 0.00004 -0.06427 -0.00468 -0.00002 -0.15325 89 4XZ 0.03706 0.00001 -0.00002 0.00390 0.00001 90 4YZ 0.12201 0.00007 -0.00005 0.08053 0.00003 91 7 C 1S 0.00000 -0.00459 0.01864 0.00000 -0.00458 92 2S -0.00023 0.28194 -0.00889 -0.00002 -0.17186 93 2PX -0.00015 0.18061 -0.10374 0.00000 -0.04199 94 2PY 0.00006 -0.06981 -0.08810 -0.00001 -0.06401 95 2PZ -0.01361 -0.00002 -0.00003 0.00570 0.00000 96 3S -0.00340 3.97060 -1.42565 0.00000 -0.62849 97 3PX 0.00040 -0.54976 -1.78779 0.00013 2.27782 98 3PY 0.00003 -0.10063 -0.10944 0.00011 -0.73958 99 3PZ -0.02913 0.00009 -0.00009 -0.17800 -0.00008 100 4XX 0.00005 -0.05142 0.01695 0.00005 0.14401 101 4YY -0.00002 0.03371 -0.01313 -0.00003 -0.24663 102 4ZZ -0.00007 0.07596 -0.03285 -0.00002 0.08787 103 4XY -0.00007 0.09769 0.03221 0.00002 0.07590 104 4XZ -0.05200 -0.00007 0.00000 -0.12466 0.00003 105 4YZ -0.02986 -0.00006 0.00000 -0.01893 -0.00007 106 8 O 1S -0.00004 0.04406 0.02060 0.00000 -0.03055 107 2S -0.00056 0.67999 0.41162 -0.00005 -0.54402 108 2PX -0.00004 0.03910 0.04361 0.00001 0.08659 109 2PY 0.00004 -0.04769 0.05279 0.00000 -0.08566 110 2PZ -0.01686 -0.00002 0.00001 -0.03327 -0.00001 111 3S 0.00197 -2.42266 -1.14795 0.00021 1.68668 112 3PX 0.00022 -0.25232 0.00660 0.00001 -0.11824 113 3PY 0.00054 -0.66627 -0.41290 0.00005 0.72393 114 3PZ 0.00613 -0.00012 -0.00006 0.06027 0.00010 115 4XX -0.00002 0.01137 0.10068 -0.00002 -0.17786 116 4YY -0.00014 0.16430 0.23223 -0.00001 -0.05542 117 4ZZ -0.00025 0.31517 -0.04952 -0.00001 -0.09869 118 4XY -0.00011 0.12490 -0.05144 -0.00003 -0.13531 119 4XZ 0.01483 0.00004 0.00005 -0.05670 -0.00006 120 4YZ 0.03470 0.00004 0.00002 0.08835 0.00001 121 9 O 1S -0.00004 0.05012 0.01313 0.00000 -0.05560 122 2S -0.00057 0.68228 0.45141 0.00002 -0.48220 123 2PX 0.00008 -0.09665 0.22885 0.00001 0.16133 124 2PY 0.00018 -0.22135 -0.08341 -0.00002 0.01448 125 2PZ 0.00251 -0.00003 -0.00001 -0.02892 0.00002 126 3S 0.00189 -2.22859 -1.03946 -0.00003 2.20113 127 3PX -0.00024 0.30367 -0.52175 -0.00002 -0.25832 128 3PY -0.00078 0.95014 0.36957 0.00002 -0.81518 129 3PZ -0.00037 0.00014 0.00004 0.05770 -0.00017 130 4XX -0.00022 0.26664 0.11519 0.00001 -0.25538 131 4YY -0.00015 0.18688 0.21416 0.00007 -0.11407 132 4ZZ -0.00008 0.08927 -0.04276 -0.00007 -0.01315 133 4XY -0.00001 0.02030 -0.00395 0.00007 0.08892 134 4XZ -0.02068 -0.00002 0.00006 -0.19536 -0.00012 135 4YZ -0.00693 0.00000 0.00008 -0.09453 -0.00005 136 10 H 1S -0.00027 0.31924 -0.11745 0.00000 -0.27961 137 2S -0.00016 0.19692 -0.17506 0.00002 0.03963 138 11 H 1S 0.00004 -0.04914 0.29373 0.00000 -0.13067 139 2S 0.00007 -0.10305 0.58430 0.00000 -0.26226 140 12 H 1S 0.00039 -0.44518 -0.25709 -0.00003 -0.24909 141 2S 0.00063 -0.71573 -0.38915 -0.00005 -0.34246 142 13 H 1S 0.00019 -0.21310 -0.16682 0.00001 0.20280 143 2S 0.00039 -0.46553 -0.44220 0.00002 0.20461 144 14 H 1S -0.00035 0.42422 -0.17694 0.00002 0.25078 145 2S -0.00064 0.78140 -0.33269 0.00003 0.47649 146 15 N 1S -0.00002 0.02471 -0.07962 0.00000 0.03099 147 2S -0.00026 0.32215 -1.10478 0.00001 0.29523 148 2PX -0.00008 0.09766 0.18333 0.00001 0.17118 149 2PY -0.00006 0.06134 0.08886 0.00001 0.16481 150 2PZ -0.01041 0.00001 0.00003 -0.02313 0.00003 151 3S 0.00149 -1.80515 6.11994 -0.00011 -2.18173 152 3PX 0.00088 -1.06642 -0.19214 -0.00019 -2.72067 153 3PY -0.00014 0.18650 -2.53135 -0.00002 -0.61979 154 3PZ 0.03031 -0.00004 -0.00037 0.05697 -0.00027 155 4XX 0.00003 -0.04090 -0.33589 -0.00012 -0.06404 156 4YY -0.00009 0.11758 -0.11304 -0.00007 0.28682 157 4ZZ -0.00003 0.04227 0.07990 0.00019 -0.12588 158 4XY -0.00005 0.05268 0.06175 -0.00014 0.14431 159 4XZ 0.07564 0.00004 -0.00004 0.81714 -0.00008 160 4YZ -0.01609 -0.00001 -0.00003 0.36896 0.00003 161 16 H 1S 0.00009 -0.10218 -0.34542 -0.00002 -0.45231 162 2S 0.00025 -0.31441 -0.33283 -0.00009 -0.53833 163 17 H 1S -0.00017 0.19715 0.10221 0.00003 0.48359 164 2S -0.00018 0.20960 0.32856 0.00003 0.60302 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.69448 1.69701 1.75104 1.77150 1.77213 1 1 C 1S 0.00000 -0.03764 -0.01844 -0.00008 0.01848 2 2S -0.00004 -0.08343 -0.27218 -0.00095 0.20763 3 2PX -0.00002 -0.14368 -0.07913 -0.00026 0.06321 4 2PY -0.00001 -0.03359 -0.15012 0.00011 -0.06258 5 2PZ 0.03756 -0.00002 -0.00003 0.01316 0.00005 6 3S 0.00048 2.73900 2.02037 0.00783 -1.72897 7 3PX 0.00065 -1.86521 0.66981 -0.00138 0.36723 8 3PY 0.00105 1.64318 0.27627 0.00484 -0.90926 9 3PZ -0.43233 0.00003 -0.00004 0.53194 0.00203 10 4XX 0.00000 -0.31988 -0.14100 -0.00049 0.10629 11 4YY -0.00003 0.13515 0.16307 0.00104 -0.24686 12 4ZZ 0.00001 0.26722 -0.05365 -0.00095 0.24263 13 4XY -0.00004 -0.11756 0.32312 -0.00028 0.09953 14 4XZ 0.25286 -0.00004 0.00008 -0.13059 -0.00052 15 4YZ 0.02385 -0.00002 0.00004 0.06968 0.00020 16 2 C 1S 0.00000 0.00846 0.00001 -0.00004 0.01084 17 2S -0.00002 0.07109 0.06436 -0.00089 0.23256 18 2PX -0.00001 0.06499 -0.05612 0.00027 -0.07763 19 2PY -0.00002 0.06317 0.12094 -0.00025 0.07469 20 2PZ -0.02205 0.00001 0.00001 0.01871 0.00008 21 3S 0.00051 0.58970 -1.00595 0.00381 -0.91819 22 3PX -0.00018 -0.33272 -0.64226 -0.00089 0.11997 23 3PY 0.00012 0.31197 -0.83009 0.00155 -0.39111 24 3PZ 0.17179 0.00003 -0.00012 -0.19042 -0.00079 25 4XX 0.00000 -0.02173 0.19185 0.00035 -0.06841 26 4YY -0.00001 -0.08106 -0.19814 0.00040 -0.10962 27 4ZZ 0.00001 0.09090 -0.03701 -0.00111 0.26707 28 4XY 0.00000 -0.14613 0.08230 -0.00055 0.14586 29 4XZ -0.04503 -0.00004 0.00002 0.05343 0.00020 30 4YZ 0.17395 -0.00001 0.00006 -0.29657 -0.00121 31 3 C 1S 0.00000 0.00294 -0.00878 0.00000 0.00003 32 2S 0.00009 -0.05114 -0.08657 -0.00053 0.12394 33 2PX -0.00004 0.02216 0.08737 -0.00004 0.02556 34 2PY -0.00001 0.00989 0.05605 -0.00033 0.09194 35 2PZ 0.01218 0.00001 0.00001 -0.01164 -0.00003 36 3S -0.00051 -0.00221 0.98811 -0.00204 0.62124 37 3PX 0.00017 -0.28415 -0.53800 0.00044 -0.18694 38 3PY -0.00041 0.03272 0.20905 -0.00191 0.48996 39 3PZ -0.04059 -0.00002 -0.00001 0.02430 0.00014 40 4XX -0.00001 -0.00868 0.21166 0.00034 -0.06408 41 4YY 0.00001 -0.03316 -0.12889 0.00044 -0.12463 42 4ZZ -0.00001 0.05444 -0.10119 -0.00113 0.27586 43 4XY -0.00001 0.05328 -0.10437 0.00044 -0.11410 44 4XZ 0.07324 0.00002 0.00003 -0.06188 -0.00029 45 4YZ 0.03500 0.00000 0.00000 -0.05208 -0.00028 46 4 C 1S -0.00001 0.00431 -0.00034 -0.00006 0.01667 47 2S -0.00014 -0.03518 -0.07064 -0.00175 0.44104 48 2PX 0.00004 0.00710 0.06000 0.00046 -0.11117 49 2PY -0.00002 0.05345 -0.13529 -0.00001 -0.01224 50 2PZ -0.01485 0.00001 -0.00002 0.01224 0.00004 51 3S 0.00045 0.16580 -0.44916 0.00362 -1.00752 52 3PX -0.00051 -0.09571 0.22565 -0.00301 0.82055 53 3PY -0.00018 -0.19498 0.03388 -0.00120 0.28565 54 3PZ 0.01619 -0.00003 0.00002 -0.01033 0.00006 55 4XX 0.00001 -0.02968 0.07497 0.00011 -0.02133 56 4YY 0.00000 0.01717 0.01238 0.00072 -0.17752 57 4ZZ -0.00001 0.03786 -0.11940 -0.00113 0.27085 58 4XY 0.00000 0.01853 -0.22363 0.00029 -0.09417 59 4XZ 0.03226 0.00001 0.00001 -0.07043 -0.00031 60 4YZ 0.00802 0.00000 0.00001 -0.03745 -0.00022 61 5 C 1S 0.00001 0.01656 0.00027 0.00003 -0.00807 62 2S 0.00008 -0.10249 -0.08822 -0.00049 0.09918 63 2PX 0.00000 0.20770 -0.01899 0.00072 -0.17807 64 2PY -0.00001 -0.01527 0.06304 -0.00005 0.02380 65 2PZ 0.03674 0.00002 0.00002 -0.03952 -0.00017 66 3S -0.00090 -1.88918 -0.74927 -0.00712 1.77725 67 3PX 0.00054 0.73937 0.69596 0.00338 -0.79696 68 3PY -0.00016 0.07321 -0.53572 -0.00105 0.14248 69 3PZ -0.10403 0.00005 -0.00006 0.15733 0.00058 70 4XX 0.00000 0.01859 -0.15120 0.00095 -0.24851 71 4YY 0.00000 -0.06018 0.23491 -0.00002 0.02978 72 4ZZ -0.00002 0.04810 -0.11587 -0.00139 0.33158 73 4XY -0.00001 -0.02468 -0.13756 -0.00025 0.05584 74 4XZ 0.17007 0.00003 0.00003 -0.21509 -0.00089 75 4YZ 0.03733 -0.00001 0.00006 -0.04211 -0.00021 76 6 C 1S 0.00000 0.01313 0.00204 -0.00004 0.01285 77 2S -0.00002 0.22114 -0.01176 -0.00142 0.37061 78 2PX -0.00004 -0.18380 -0.01063 -0.00052 0.13421 79 2PY -0.00008 0.00966 0.06995 -0.00031 0.08594 80 2PZ -0.02246 -0.00001 0.00000 0.00986 0.00006 81 3S 0.00004 -1.47974 -0.32536 0.00380 -1.22375 82 3PX 0.00078 3.52322 1.57131 0.00784 -1.73996 83 3PY 0.00130 -0.52032 0.75967 0.00646 -1.46791 84 3PZ 0.26614 0.00024 0.00034 -0.41514 -0.00197 85 4XX 0.00004 0.10460 -0.09979 0.00118 -0.30757 86 4YY 0.00005 -0.21656 0.21900 -0.00029 0.07642 87 4ZZ -0.00010 0.14578 -0.16777 -0.00125 0.31712 88 4XY -0.00001 0.09921 0.24586 0.00056 -0.11944 89 4XZ -0.07825 -0.00001 0.00001 0.10001 0.00032 90 4YZ -0.13410 -0.00007 0.00003 0.18625 0.00069 91 7 C 1S 0.00000 0.01468 -0.00960 -0.00004 0.01024 92 2S -0.00006 0.52313 -0.05735 0.00045 -0.08826 93 2PX -0.00003 0.10726 0.10972 0.00037 -0.07545 94 2PY 0.00000 -0.02710 -0.05794 -0.00002 0.01266 95 2PZ -0.01023 0.00001 0.00001 -0.04438 -0.00018 96 3S 0.00024 -3.39051 -0.43051 0.00208 -0.59786 97 3PX 0.00055 -1.23023 -0.21343 -0.00524 1.32763 98 3PY -0.00037 -0.64481 2.05677 -0.00268 0.58948 99 3PZ 0.23735 -0.00023 0.00034 -0.31345 -0.00112 100 4XX 0.00002 -0.40138 0.00681 -0.00023 0.06182 101 4YY -0.00003 0.14893 -0.00684 0.00069 -0.17820 102 4ZZ 0.00001 0.25745 -0.00132 -0.00078 0.19683 103 4XY -0.00001 -0.00108 -0.19808 -0.00026 0.06165 104 4XZ 0.16063 -0.00003 0.00004 -0.27810 -0.00107 105 4YZ -0.02660 -0.00002 0.00003 -0.06465 -0.00031 106 8 O 1S 0.00000 -0.00378 -0.04166 0.00010 -0.02430 107 2S -0.00002 -0.31866 -0.68022 0.00195 -0.48109 108 2PX 0.00003 -0.18798 -0.03990 -0.00026 0.07035 109 2PY -0.00001 -0.06120 0.00385 0.00028 -0.05603 110 2PZ 0.00429 -0.00002 0.00004 -0.11253 -0.00045 111 3S 0.00001 0.65418 2.47758 -0.00699 1.73725 112 3PX -0.00011 0.41984 0.59143 -0.00003 0.00544 113 3PY 0.00009 0.23710 0.46648 -0.00227 0.56516 114 3PZ -0.05162 0.00007 0.00001 0.16987 0.00073 115 4XX -0.00002 -0.01432 -0.25564 0.00105 -0.26815 116 4YY 0.00000 -0.25004 -0.11147 0.00033 -0.10747 117 4ZZ 0.00002 0.11308 -0.06367 -0.00032 0.11413 118 4XY -0.00002 0.17071 -0.12886 0.00028 -0.05788 119 4XZ 0.23635 0.00001 0.00007 -0.39771 -0.00160 120 4YZ -0.08221 -0.00005 -0.00015 0.50143 0.00196 121 9 O 1S -0.00001 -0.02170 0.03311 0.00005 -0.01299 122 2S -0.00013 -0.42493 0.47248 0.00002 -0.02464 123 2PX 0.00002 -0.05572 0.03992 -0.00018 0.05004 124 2PY 0.00002 0.06646 -0.01382 0.00007 -0.01059 125 2PZ 0.00772 0.00000 -0.00001 0.00451 0.00002 126 3S 0.00052 1.35064 -1.73477 -0.00103 0.35225 127 3PX 0.00000 0.25605 -0.47818 0.00045 -0.11926 128 3PY -0.00019 -0.41011 0.34143 0.00126 -0.35339 129 3PZ -0.00811 -0.00005 0.00006 0.05679 0.00017 130 4XX -0.00011 -0.02734 0.34614 -0.00002 -0.01221 131 4YY -0.00019 -0.39050 0.00792 0.00038 -0.11764 132 4ZZ 0.00021 0.16083 -0.03617 -0.00036 0.11574 133 4XY -0.00012 -0.20470 -0.18546 -0.00014 0.01615 134 4XZ 0.66074 -0.00008 -0.00008 0.37262 0.00152 135 4YZ 0.46928 -0.00011 -0.00009 0.30853 0.00122 136 10 H 1S -0.00004 -0.09188 -0.04756 0.00026 -0.07652 137 2S 0.00002 -0.12006 -0.04245 -0.00048 0.11820 138 11 H 1S -0.00006 0.09802 -0.01801 -0.00019 0.05120 139 2S -0.00012 0.08567 0.06767 -0.00065 0.17291 140 12 H 1S -0.00006 0.17804 -0.01115 0.00018 -0.04308 141 2S -0.00001 -0.05287 -0.37051 -0.00031 0.05055 142 13 H 1S 0.00002 0.09236 0.05601 0.00044 -0.09702 143 2S 0.00001 -0.03766 0.04949 0.00000 0.02067 144 14 H 1S 0.00006 0.02107 -0.06567 0.00030 -0.08244 145 2S 0.00013 0.02694 -0.06641 0.00052 -0.14506 146 15 N 1S 0.00001 -0.03099 -0.00483 -0.00001 0.00247 147 2S 0.00013 -0.26234 -0.02407 0.00070 -0.18265 148 2PX 0.00002 0.13723 0.03112 0.00052 -0.12617 149 2PY 0.00003 -0.04490 0.03186 -0.00019 0.04576 150 2PZ 0.04280 0.00001 0.00001 -0.02390 -0.00010 151 3S -0.00076 2.08182 0.14283 -0.00235 0.64660 152 3PX -0.00048 -0.52353 -0.79743 -0.00429 0.99891 153 3PY 0.00003 -1.20696 -0.56027 0.00018 -0.11315 154 3PZ -0.10545 -0.00021 -0.00016 0.11362 0.00051 155 4XX -0.00002 -0.13830 0.12419 0.00018 -0.03407 156 4YY 0.00003 -0.02110 -0.03708 0.00062 -0.14997 157 4ZZ 0.00002 0.11528 -0.08904 -0.00072 0.16327 158 4XY -0.00002 0.11673 0.01069 0.00050 -0.11720 159 4XZ 0.24259 0.00005 0.00002 -0.02388 -0.00013 160 4YZ 0.15609 0.00003 0.00005 -0.19027 -0.00081 161 16 H 1S -0.00008 -0.28070 -0.39557 -0.00083 0.16767 162 2S -0.00004 -0.05584 -0.08292 -0.00161 0.39434 163 17 H 1S 0.00008 0.11781 0.24592 0.00015 -0.01828 164 2S 0.00010 0.27041 0.28267 0.00069 -0.14729 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.81775 1.85687 1.87512 1.88219 1.91531 1 1 C 1S -0.00817 0.00001 0.05332 -0.00709 0.01479 2 2S 0.26958 0.00002 0.56760 0.26836 -0.09301 3 2PX -0.22941 0.00000 0.25444 -0.02119 -0.25005 4 2PY 0.30120 0.00008 -0.00124 -0.30865 -0.22457 5 2PZ 0.00003 0.02427 0.00002 -0.00003 -0.00005 6 3S -0.19580 -0.00077 -7.55502 0.04502 0.10518 7 3PX 1.44671 -0.00018 -7.13728 -1.43001 2.28535 8 3PY -3.13318 -0.00135 -0.74691 4.04592 2.37153 9 3PZ -0.00023 0.59187 -0.00070 0.00051 0.00050 10 4XX 0.03575 -0.00003 0.09101 -0.02502 0.02417 11 4YY -0.09671 -0.00001 -0.01197 -0.08863 -0.05730 12 4ZZ 0.04744 0.00004 -0.16544 0.09874 0.02470 13 4XY -0.05587 -0.00005 -0.08000 0.00575 0.02461 14 4XZ 0.00000 0.09585 0.00000 0.00005 -0.00001 15 4YZ -0.00001 0.17602 0.00002 0.00003 -0.00001 16 2 C 1S 0.00383 0.00000 -0.05859 -0.02605 0.00567 17 2S 0.10947 -0.00004 -1.06974 -0.19247 -0.03013 18 2PX 0.13435 0.00004 -0.08626 -0.11150 -0.15093 19 2PY -0.03142 -0.00002 -0.13034 -0.02707 0.03913 20 2PZ 0.00001 0.04679 -0.00002 -0.00001 -0.00001 21 3S -2.10923 -0.00050 9.06387 4.34235 0.83276 22 3PX -0.06620 0.00025 3.45939 0.02686 -0.68993 23 3PY -1.12205 -0.00008 4.78106 1.87561 -0.13724 24 3PZ -0.00018 -0.23633 0.00089 0.00020 -0.00008 25 4XX -0.18293 0.00000 0.04808 -0.08309 -0.13337 26 4YY 0.13059 0.00007 0.16984 0.06030 0.01066 27 4ZZ 0.05824 -0.00007 -0.12016 0.04895 0.15494 28 4XY -0.00587 -0.00003 0.08839 0.20372 -0.06377 29 4XZ -0.00001 0.09082 0.00002 0.00004 -0.00003 30 4YZ -0.00003 -0.29075 0.00004 -0.00004 -0.00002 31 3 C 1S -0.00139 0.00000 0.05652 0.01641 0.01594 32 2S 0.08079 -0.00008 0.87715 0.58657 0.30603 33 2PX -0.18282 0.00000 -0.00011 0.03616 -0.24781 34 2PY -0.06927 -0.00003 0.00252 0.11312 0.08613 35 2PZ -0.00003 -0.01858 0.00000 0.00001 -0.00001 36 3S 0.27515 0.00007 -8.92936 -2.74763 -0.39858 37 3PX 0.16535 0.00003 3.25914 0.84067 0.28417 38 3PY 0.24045 0.00015 -4.53468 -2.08376 -0.25922 39 3PZ 0.00005 0.02411 -0.00033 -0.00020 0.00000 40 4XX -0.12137 -0.00001 0.03544 0.01141 0.02900 41 4YY 0.12242 0.00004 0.02124 0.05148 -0.18754 42 4ZZ 0.02716 -0.00005 -0.15997 -0.03085 0.20365 43 4XY -0.00018 0.00007 -0.00419 -0.31348 0.22961 44 4XZ -0.00003 -0.00446 0.00003 -0.00003 0.00001 45 4YZ 0.00001 -0.12321 0.00004 -0.00005 -0.00003 46 4 C 1S -0.00314 0.00000 -0.05872 -0.02172 0.01606 47 2S -0.00880 -0.00001 -1.00943 -0.27605 -0.06662 48 2PX -0.00245 -0.00002 0.07102 0.10237 -0.02562 49 2PY 0.11340 0.00004 -0.05513 -0.16198 -0.09417 50 2PZ 0.00002 0.01978 0.00000 -0.00001 -0.00002 51 3S 0.27585 0.00012 9.01603 2.52600 -0.41218 52 3PX -0.34646 -0.00002 -5.53430 -1.49992 -0.48215 53 3PY 0.07077 0.00009 0.33664 -0.16758 -0.13318 54 3PZ -0.00002 -0.02513 -0.00037 -0.00014 -0.00006 55 4XX 0.02073 -0.00004 -0.01712 0.34332 -0.44082 56 4YY -0.05269 0.00007 0.06032 -0.25435 0.16709 57 4ZZ 0.05822 -0.00004 0.03196 -0.01943 0.25923 58 4XY 0.15646 0.00006 -0.06217 -0.16018 -0.09855 59 4XZ 0.00000 -0.07728 -0.00002 -0.00001 -0.00007 60 4YZ -0.00001 -0.07800 0.00000 -0.00007 -0.00002 61 5 C 1S 0.00590 0.00000 0.06118 0.01566 0.01581 62 2S 0.22802 0.00000 0.96216 0.24847 0.04696 63 2PX -0.00245 0.00000 -0.05999 0.06053 -0.16018 64 2PY -0.08106 -0.00001 -0.11802 0.02615 -0.01629 65 2PZ -0.00002 -0.03404 -0.00002 0.00000 -0.00001 66 3S -0.32313 0.00020 -8.99212 -3.11407 -0.73629 67 3PX -0.02720 -0.00026 2.36740 1.30655 0.64256 68 3PY 0.59860 0.00029 5.33178 0.54428 -0.70821 69 3PZ 0.00011 0.22768 0.00091 0.00023 -0.00005 70 4XX 0.08367 0.00010 -0.06042 -0.21891 -0.06293 71 4YY -0.09182 -0.00004 -0.09680 0.25839 -0.15892 72 4ZZ 0.03769 -0.00006 0.04137 -0.04754 0.23087 73 4XY 0.14173 0.00003 -0.21699 0.09470 -0.37083 74 4XZ -0.00002 -0.31623 -0.00003 -0.00009 -0.00007 75 4YZ -0.00002 -0.08753 -0.00005 0.00003 -0.00009 76 6 C 1S -0.00968 0.00000 -0.05428 -0.00452 0.02188 77 2S 0.01375 -0.00010 -0.71949 0.13926 0.25769 78 2PX -0.12205 -0.00001 -0.08995 0.08705 -0.11973 79 2PY -0.08110 0.00004 0.09715 -0.11081 -0.03713 80 2PZ -0.00003 -0.04054 0.00001 -0.00002 -0.00001 81 3S 1.72500 0.00084 7.76516 -0.62472 -1.91780 82 3PX -0.87939 -0.00063 3.24574 2.92833 1.27644 83 3PY -0.13938 -0.00076 -6.33728 0.98858 1.65503 84 3PZ -0.00016 -0.56476 -0.00060 0.00023 0.00033 85 4XX -0.00338 0.00002 -0.03510 -0.08681 -0.03742 86 4YY -0.06095 -0.00008 -0.12451 0.04141 0.02460 87 4ZZ 0.05340 0.00006 0.31806 0.07759 0.08108 88 4XY -0.18805 -0.00001 0.18521 -0.00267 0.23427 89 4XZ -0.00001 0.08810 -0.00001 0.00001 0.00002 90 4YZ 0.00000 0.18221 -0.00005 0.00003 0.00001 91 7 C 1S -0.02812 0.00001 0.00287 -0.00384 -0.01662 92 2S -0.36053 0.00005 -0.16884 -0.00775 -0.38987 93 2PX -0.05156 0.00003 -0.20548 -0.08484 -0.07618 94 2PY -0.17005 0.00002 -0.10134 -0.00719 0.02286 95 2PZ -0.00004 -0.05711 -0.00003 -0.00002 -0.00001 96 3S 1.09477 -0.00065 -2.73969 0.48546 2.37239 97 3PX -0.29019 0.00032 -0.88032 -0.86239 1.30844 98 3PY 3.51286 0.00080 -0.71877 -2.52946 0.00095 99 3PZ 0.00045 -0.37206 -0.00017 -0.00042 0.00011 100 4XX -0.02807 0.00004 0.03162 -0.10379 0.09179 101 4YY 0.19637 -0.00009 0.03493 0.24172 -0.01678 102 4ZZ -0.12773 0.00008 -0.05022 -0.21648 -0.03167 103 4XY -0.15181 0.00007 0.18549 -0.09299 -0.20131 104 4XZ -0.00008 -0.22685 0.00003 -0.00006 -0.00001 105 4YZ 0.00007 -0.05135 0.00001 0.00003 -0.00001 106 8 O 1S -0.03321 -0.00002 0.00956 0.04207 -0.00280 107 2S -0.84064 -0.00027 -0.03568 0.67317 0.05861 108 2PX -0.14778 0.00005 -0.01315 -0.14271 -0.00527 109 2PY -0.10697 -0.00001 -0.15094 0.04884 0.12632 110 2PZ -0.00002 -0.08277 -0.00002 -0.00002 0.00002 111 3S 2.82586 0.00113 -0.24338 -2.89647 -0.09125 112 3PX 0.72114 0.00008 -0.06046 -0.19965 -0.07851 113 3PY 0.43974 0.00027 0.07336 -0.68906 -0.07667 114 3PZ 0.00006 0.16710 0.00002 -0.00003 -0.00002 115 4XX 0.19320 -0.00021 -0.14655 0.51702 0.40346 116 4YY -0.21402 0.00001 0.15559 -0.00616 -0.14029 117 4ZZ -0.43662 0.00005 -0.01669 -0.12555 -0.21667 118 4XY -0.23915 -0.00012 -0.12063 0.15912 -0.01225 119 4XZ -0.00009 0.66287 -0.00008 0.00023 0.00009 120 4YZ 0.00012 -0.15936 0.00006 -0.00005 -0.00002 121 9 O 1S 0.05785 0.00000 -0.02063 -0.00531 0.01319 122 2S 0.73481 0.00008 -0.10232 -0.39885 0.00520 123 2PX -0.08738 0.00002 0.01728 -0.04569 -0.00483 124 2PY -0.05024 -0.00003 -0.07905 0.14849 0.10151 125 2PZ -0.00003 -0.07312 0.00000 0.00002 0.00001 126 3S -3.12504 -0.00018 0.70340 1.23394 -0.21807 127 3PX -0.35279 -0.00003 0.04992 0.18759 -0.15451 128 3PY 0.83119 -0.00003 -0.13076 -0.23549 -0.04251 129 3PZ 0.00019 0.16872 -0.00004 -0.00004 -0.00001 130 4XX 0.51348 0.00000 0.14420 -0.11663 -0.15763 131 4YY 0.04643 0.00004 -0.26697 -0.00012 0.25848 132 4ZZ -0.09862 0.00000 0.02316 -0.06648 -0.06636 133 4XY -0.21481 -0.00002 -0.10350 -0.03067 0.12589 134 4XZ 0.00012 0.20135 -0.00003 -0.00001 0.00004 135 4YZ 0.00008 -0.24767 -0.00001 -0.00007 0.00003 136 10 H 1S 0.14420 0.00002 -0.14220 -0.06747 0.06397 137 2S -0.02351 0.00004 -0.05334 -0.11846 0.07184 138 11 H 1S -0.05236 0.00004 -0.39902 -0.43495 0.22232 139 2S 0.01886 0.00002 -1.21179 -0.47873 -0.13781 140 12 H 1S -0.04095 0.00005 0.24999 -0.12332 -0.05034 141 2S -0.23817 0.00005 1.35036 0.22636 -0.23511 142 13 H 1S -0.11479 0.00001 -0.20571 -0.18529 0.43701 143 2S -0.12958 -0.00007 -1.36106 -0.14179 0.05813 144 14 H 1S 0.02231 0.00004 0.38071 -0.19381 0.46848 145 2S 0.12193 -0.00001 1.17174 0.36795 0.11617 146 15 N 1S 0.01289 0.00000 -0.02780 -0.00327 -0.00043 147 2S 0.03706 0.00001 -0.04709 -0.00877 0.06168 148 2PX -0.01770 0.00000 0.10757 0.06976 0.03867 149 2PY 0.08518 -0.00001 -0.17431 0.00329 -0.07378 150 2PZ 0.00000 -0.05349 -0.00002 -0.00001 -0.00001 151 3S -0.62357 0.00008 2.65175 0.38012 -0.17568 152 3PX 0.05498 0.00026 0.31919 -0.82001 -0.52241 153 3PY 0.14782 0.00009 -0.77753 -0.52781 -0.20259 154 3PZ 0.00005 0.21053 -0.00008 -0.00008 -0.00007 155 4XX -0.07723 0.00000 -0.10087 -0.03021 0.05824 156 4YY 0.04482 0.00005 -0.14413 0.06292 -0.10650 157 4ZZ 0.03760 -0.00004 0.23273 -0.03530 0.09666 158 4XY -0.02059 0.00002 0.03575 0.00587 0.03582 159 4XZ -0.00001 0.09115 -0.00003 0.00004 0.00000 160 4YZ -0.00005 -0.31690 -0.00006 -0.00007 -0.00002 161 16 H 1S 0.12816 0.00006 -0.00594 -0.22670 -0.15025 162 2S 0.02986 0.00008 0.11648 -0.20432 -0.13261 163 17 H 1S 0.02626 -0.00006 0.05720 0.17307 0.13952 164 2S -0.02155 -0.00006 0.10767 0.20738 0.15722 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.95895 1.97002 1.99257 2.01685 2.02494 1 1 C 1S -0.04854 -0.01572 0.00000 0.00768 0.01429 2 2S -0.68150 -0.30304 -0.00003 -0.41341 0.34460 3 2PX -0.19405 -0.14559 -0.00010 -0.26846 -0.03304 4 2PY 0.01194 -0.20344 0.00004 0.10730 0.07811 5 2PZ -0.00001 -0.00004 0.03381 -0.00002 -0.00002 6 3S 6.10721 3.11008 0.00078 0.76355 -0.90929 7 3PX 2.71808 3.95292 0.00097 2.30925 2.61359 8 3PY 1.10887 0.91309 -0.00010 -0.21033 -1.36674 9 3PZ 0.00039 0.00044 0.09433 0.00014 -0.00004 10 4XX 0.22992 -0.05719 0.00002 -0.08654 -0.17009 11 4YY -0.08093 -0.00526 0.00008 0.05350 0.01506 12 4ZZ -0.11367 0.09228 -0.00011 -0.05683 0.16807 13 4XY -0.09114 0.03271 -0.00006 -0.15322 -0.28512 14 4XZ 0.00016 -0.00006 -0.37088 0.00002 0.00002 15 4YZ 0.00009 -0.00006 -0.33415 0.00005 0.00007 16 2 C 1S 0.02452 0.02305 0.00000 0.00845 0.01230 17 2S 0.32693 0.51256 -0.00008 0.17598 -0.26573 18 2PX -0.16705 0.16231 -0.00007 0.21396 -0.09703 19 2PY -0.02383 -0.08685 -0.00005 -0.01451 -0.18953 20 2PZ -0.00002 0.00000 -0.01426 0.00002 -0.00002 21 3S -3.46255 -4.13731 -0.00067 -1.82978 -1.98092 22 3PX -0.42774 -2.36001 0.00013 -0.84512 -0.48277 23 3PY -2.13517 -2.46647 -0.00028 -0.51936 -0.85779 24 3PZ -0.00028 -0.00051 -0.15297 -0.00010 -0.00006 25 4XX -0.00059 -0.06865 0.00002 -0.19384 0.03468 26 4YY 0.10027 0.23892 0.00004 0.13932 -0.01969 27 4ZZ -0.18917 -0.16321 -0.00011 0.03394 -0.11101 28 4XY -0.01273 0.26442 -0.00007 -0.45353 0.00546 29 4XZ 0.00005 0.00003 -0.12085 -0.00006 0.00006 30 4YZ 0.00005 0.00007 -0.19665 0.00002 0.00014 31 3 C 1S -0.02479 -0.03485 -0.00001 -0.01265 -0.01947 32 2S -0.34140 -0.60631 0.00002 0.00203 -0.08047 33 2PX -0.00754 -0.01656 0.00002 -0.04339 0.03145 34 2PY 0.05800 -0.20691 0.00010 0.10849 0.12210 35 2PZ 0.00001 -0.00003 0.00064 0.00001 0.00002 36 3S 3.32414 5.39890 0.00044 1.16376 1.89093 37 3PX -0.98808 -1.32357 -0.00019 -0.40078 -0.64995 38 3PY 2.39081 2.32446 0.00035 0.45012 0.72073 39 3PZ 0.00020 0.00021 0.11020 0.00001 0.00000 40 4XX 0.09043 -0.15349 0.00013 -0.20743 0.31607 41 4YY -0.15873 0.38387 -0.00015 0.24987 -0.21208 42 4ZZ 0.13076 -0.13699 0.00003 0.00132 -0.06477 43 4XY 0.10425 -0.34311 0.00008 0.28425 -0.07538 44 4XZ 0.00004 -0.00007 -0.18665 0.00005 0.00011 45 4YZ -0.00009 0.00007 0.15601 0.00003 -0.00008 46 4 C 1S 0.03290 0.02772 0.00000 0.00416 0.00271 47 2S 0.47450 0.44929 0.00004 -0.33925 0.16645 48 2PX -0.04829 0.00361 0.00003 0.28537 -0.01685 49 2PY -0.04940 -0.15877 -0.00001 0.13119 -0.09935 50 2PZ -0.00001 -0.00002 -0.01407 0.00004 -0.00001 51 3S -4.82719 -4.18459 -0.00087 -0.22125 -1.59168 52 3PX 2.53603 2.80079 0.00052 0.36754 1.20628 53 3PY 0.06559 0.51848 0.00008 -0.01777 0.48988 54 3PZ 0.00018 0.00029 0.07140 0.00002 0.00012 55 4XX -0.21466 0.08884 0.00005 0.33440 0.07173 56 4YY 0.05947 -0.07574 -0.00004 -0.16875 0.03916 57 4ZZ 0.07431 -0.07278 -0.00002 -0.23857 -0.14058 58 4XY -0.16478 0.17952 -0.00017 0.04685 -0.36558 59 4XZ -0.00004 0.00003 -0.10200 0.00008 0.00004 60 4YZ -0.00006 0.00004 0.16100 -0.00001 -0.00007 61 5 C 1S -0.02759 -0.02392 -0.00001 -0.00843 -0.01514 62 2S -0.44888 -0.22999 -0.00021 0.13402 -0.54560 63 2PX -0.15197 0.05023 -0.00004 -0.10027 0.01835 64 2PY 0.10476 -0.19366 0.00011 -0.08695 0.23273 65 2PZ 0.00000 -0.00002 -0.00609 -0.00002 0.00004 66 3S 4.41925 3.94145 0.00160 1.12710 3.44448 67 3PX -0.99663 -1.79979 -0.00045 -0.32050 -1.48032 68 3PY -3.03051 -2.32294 -0.00065 -0.23128 -1.11941 69 3PZ -0.00040 -0.00049 -0.28925 -0.00002 -0.00016 70 4XX -0.10639 0.07242 -0.00017 -0.29160 -0.11118 71 4YY 0.07172 -0.27300 0.00010 0.32085 0.16697 72 4ZZ 0.07988 0.25545 0.00006 0.05244 -0.10866 73 4XY -0.07588 -0.24109 -0.00004 -0.00349 -0.00426 74 4XZ -0.00015 0.00000 0.38996 -0.00009 -0.00014 75 4YZ -0.00006 -0.00006 0.25780 0.00000 -0.00008 76 6 C 1S 0.02534 0.04070 0.00001 0.01237 0.01453 77 2S 0.54901 0.57596 0.00022 0.45612 0.43853 78 2PX 0.12196 -0.02966 0.00014 0.19607 0.22008 79 2PY -0.17526 -0.02374 -0.00011 -0.12213 -0.14154 80 2PZ -0.00004 0.00001 0.11159 -0.00002 -0.00004 81 3S -4.43836 -4.64938 -0.00099 -1.36377 -1.35914 82 3PX -1.65095 -1.76222 -0.00130 -1.24853 -3.19668 83 3PY 4.07864 2.76714 0.00105 1.40892 1.23186 84 3PZ 0.00026 0.00030 0.42914 0.00004 -0.00022 85 4XX -0.10443 0.02866 -0.00003 -0.28711 0.18261 86 4YY 0.12805 -0.16718 -0.00002 0.18687 -0.25568 87 4ZZ -0.10161 0.08938 0.00006 0.14248 0.11452 88 4XY -0.09808 0.33502 -0.00006 0.21802 -0.01258 89 4XZ -0.00002 0.00005 0.09991 -0.00003 -0.00006 90 4YZ 0.00002 -0.00001 0.13417 0.00000 -0.00014 91 7 C 1S -0.01007 -0.00194 0.00000 -0.00540 -0.00094 92 2S 0.23052 0.14256 0.00014 0.03225 0.08160 93 2PX -0.08166 0.13090 0.00004 0.08219 0.15481 94 2PY -0.07888 0.00673 0.00004 0.02691 0.06914 95 2PZ 0.00002 0.00000 -0.13534 0.00003 0.00007 96 3S 0.99067 1.82212 0.00036 1.20731 1.47093 97 3PX -0.62325 0.70550 0.00012 0.79292 1.10465 98 3PY -2.64776 -0.00661 -0.00069 0.26471 0.93022 99 3PZ -0.00031 0.00003 -0.34603 0.00016 0.00034 100 4XX -0.07790 0.03431 -0.00004 0.03274 -0.03309 101 4YY 0.26469 -0.09274 0.00002 -0.06293 -0.19323 102 4ZZ -0.34298 0.06736 0.00004 0.06928 0.37749 103 4XY 0.32729 0.03599 0.00019 0.12175 0.14923 104 4XZ 0.00006 0.00000 -0.13967 0.00005 0.00008 105 4YZ 0.00010 -0.00004 -0.09047 0.00000 -0.00005 106 8 O 1S 0.04949 0.00378 0.00001 -0.00214 -0.00870 107 2S 0.43886 0.09101 0.00007 -0.03505 -0.22293 108 2PX -0.10870 0.08995 -0.00001 0.04089 0.06370 109 2PY -0.28018 -0.02708 -0.00007 -0.03405 0.00098 110 2PZ -0.00003 -0.00001 -0.09272 0.00002 0.00004 111 3S -2.80141 -0.26788 -0.00059 0.17633 0.89833 112 3PX -0.38825 -0.21365 -0.00014 -0.12382 -0.04182 113 3PY -0.46719 0.01255 -0.00009 0.07638 0.21755 114 3PZ -0.00007 0.00001 0.20597 -0.00004 -0.00007 115 4XX 0.08014 -0.02079 0.00011 0.00719 0.21922 116 4YY 0.27620 0.12453 0.00009 0.02211 0.06989 117 4ZZ -0.11929 -0.05033 -0.00017 -0.05394 -0.36250 118 4XY -0.04686 -0.08614 -0.00017 -0.04175 -0.27450 119 4XZ -0.00003 0.00001 0.27221 -0.00005 -0.00011 120 4YZ 0.00002 0.00005 0.17653 -0.00002 0.00000 121 9 O 1S -0.03109 0.00186 -0.00002 -0.00397 -0.00268 122 2S -0.38705 0.06941 -0.00006 0.09184 0.30769 123 2PX -0.06682 -0.02138 0.00001 0.06775 0.05403 124 2PY -0.04319 -0.07564 -0.00007 -0.04759 -0.16985 125 2PZ 0.00002 -0.00002 -0.07278 0.00001 -0.00001 126 3S 1.62215 -0.17235 0.00051 -0.13167 -0.69794 127 3PX 0.48256 0.09655 0.00015 -0.18399 -0.05452 128 3PY -0.19579 0.13828 -0.00006 -0.00876 0.26287 129 3PZ -0.00010 0.00004 0.20344 -0.00005 -0.00002 130 4XX 0.25240 0.05985 0.00002 -0.01387 -0.09128 131 4YY -0.54506 -0.06583 -0.00007 0.07103 0.10788 132 4ZZ 0.04898 0.04649 -0.00002 -0.01904 0.07863 133 4XY -0.23188 0.00440 -0.00004 0.09238 0.16317 134 4XZ -0.00012 0.00004 0.26612 -0.00002 -0.00005 135 4YZ -0.00003 -0.00005 -0.27535 0.00007 0.00011 136 10 H 1S -0.14082 0.06906 -0.00001 -0.05861 0.16134 137 2S -0.07938 0.06236 0.00001 0.03463 0.09611 138 11 H 1S 0.37451 -0.31303 0.00014 0.11535 0.06154 139 2S 0.59206 0.62708 0.00008 0.10869 0.18786 140 12 H 1S -0.16659 -0.60657 0.00008 0.19564 -0.05627 141 2S -0.46134 -0.70255 -0.00009 -0.19873 -0.26641 142 13 H 1S 0.26434 0.54413 -0.00007 -0.13630 -0.04010 143 2S 0.70509 0.62366 0.00019 0.08310 0.34870 144 14 H 1S 0.05656 -0.28939 -0.00005 -0.34810 -0.13596 145 2S -0.55940 -0.61755 -0.00011 -0.04783 -0.25860 146 15 N 1S 0.01907 0.00410 0.00001 0.01197 0.01333 147 2S 0.13208 0.26289 0.00011 0.19487 0.28164 148 2PX -0.07780 0.04953 -0.00002 0.02132 0.03370 149 2PY 0.10473 -0.17734 0.00000 -0.04724 -0.09345 150 2PZ -0.00001 -0.00001 0.05574 -0.00001 -0.00003 151 3S -1.95589 -1.22110 -0.00089 -1.10587 -1.57027 152 3PX -0.25437 -0.17813 0.00006 -0.56297 0.49909 153 3PY 0.38381 0.56867 0.00036 0.07883 0.97731 154 3PZ 0.00011 0.00002 -0.25765 0.00000 0.00026 155 4XX 0.02284 0.15927 0.00002 0.15179 -0.09365 156 4YY 0.05130 -0.07849 -0.00007 -0.19597 0.09971 157 4ZZ -0.06849 0.03350 0.00006 0.09016 0.05888 158 4XY -0.04512 0.08909 -0.00003 -0.16821 0.06636 159 4XZ 0.00008 -0.00001 -0.24977 0.00002 0.00009 160 4YZ -0.00012 0.00005 0.43441 -0.00012 -0.00013 161 16 H 1S -0.01593 -0.07945 0.00008 -0.22071 0.37420 162 2S 0.07615 -0.05418 0.00002 -0.08457 0.03316 163 17 H 1S 0.06889 -0.05009 0.00000 0.38202 -0.23606 164 2S 0.00780 -0.07578 -0.00005 0.07190 -0.22685 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.05830 2.12375 2.14190 2.18633 2.24164 1 1 C 1S -0.02927 -0.01441 0.00001 -0.01824 0.00000 2 2S -0.35555 -0.29495 0.00011 -0.17920 0.00001 3 2PX -0.01020 -0.10853 0.00001 -0.12537 0.00000 4 2PY 0.21447 0.08251 -0.00002 -0.05435 0.00000 5 2PZ 0.00004 0.00000 0.05043 -0.00002 -0.00675 6 3S 2.18645 -0.53849 -0.00065 1.02880 -0.00007 7 3PX 0.69672 -0.17892 0.00048 0.50577 0.00015 8 3PY -2.30268 -1.97844 -0.00009 2.37355 -0.00001 9 3PZ -0.00020 -0.00028 0.05454 0.00036 0.22179 10 4XX 0.21370 0.01519 -0.00012 -0.15449 -0.00003 11 4YY -0.01993 0.25874 0.00001 0.26075 0.00001 12 4ZZ -0.15550 -0.35105 0.00010 -0.13842 0.00002 13 4XY -0.26459 -0.18782 -0.00004 -0.06633 -0.00001 14 4XZ 0.00001 0.00002 0.51186 0.00006 0.09618 15 4YZ -0.00005 0.00008 -0.14175 0.00003 -0.03765 16 2 C 1S 0.00073 0.00705 0.00001 -0.03568 0.00000 17 2S -0.17787 -0.05401 0.00006 -0.51575 0.00000 18 2PX 0.05450 0.27576 0.00001 -0.09956 0.00000 19 2PY -0.24648 -0.18590 0.00003 -0.14550 0.00000 20 2PZ -0.00003 0.00000 -0.04275 -0.00003 -0.00748 21 3S -2.71951 -0.33208 -0.00021 1.78604 -0.00007 22 3PX -0.59930 0.64281 -0.00010 -0.14486 -0.00002 23 3PY -1.13236 -0.02975 -0.00006 0.72810 0.00001 24 3PZ -0.00025 0.00005 -0.19449 0.00006 -0.34361 25 4XX -0.01469 -0.15074 -0.00002 0.37847 0.00005 26 4YY 0.27452 0.17128 0.00006 -0.08026 0.00006 27 4ZZ -0.37485 -0.00765 -0.00002 -0.40733 -0.00012 28 4XY 0.10330 -0.05051 0.00004 -0.08592 0.00006 29 4XZ 0.00003 -0.00002 -0.10325 0.00007 -0.35991 30 4YZ 0.00003 0.00002 -0.44694 -0.00001 -0.30214 31 3 C 1S -0.02993 0.03223 0.00000 -0.01203 0.00000 32 2S -0.26633 0.60556 0.00002 -0.19724 -0.00001 33 2PX -0.01945 -0.01091 -0.00003 0.26202 0.00000 34 2PY 0.00395 0.28216 0.00000 0.01792 0.00000 35 2PZ 0.00000 0.00003 -0.00015 0.00002 0.05052 36 3S 2.42088 -1.30829 0.00004 0.03457 0.00009 37 3PX -0.71995 0.52746 -0.00003 -0.08032 -0.00007 38 3PY 1.21456 -0.62462 -0.00005 -0.09299 -0.00003 39 3PZ 0.00012 -0.00004 0.00118 -0.00002 0.47854 40 4XX 0.15370 -0.23439 0.00003 0.21735 0.00004 41 4YY -0.02015 -0.17384 0.00002 -0.04548 -0.00016 42 4ZZ -0.09753 0.53239 -0.00005 -0.26048 0.00011 43 4XY -0.05868 -0.14543 0.00006 -0.08373 -0.00002 44 4XZ -0.00004 -0.00008 -0.26193 0.00001 -0.24668 45 4YZ 0.00001 -0.00011 -0.12052 -0.00001 0.69789 46 4 C 1S 0.00628 0.02434 0.00000 0.02746 0.00000 47 2S 0.17798 0.33893 -0.00006 0.39720 0.00001 48 2PX -0.01825 -0.12570 0.00002 -0.19801 0.00000 49 2PY -0.01021 -0.10487 -0.00002 0.18174 0.00001 50 2PZ 0.00000 -0.00002 0.02801 0.00001 -0.04731 51 3S -1.74886 0.24799 0.00011 -0.35999 -0.00006 52 3PX 1.05831 0.04212 -0.00005 0.13394 0.00009 53 3PY 0.39895 -0.00026 -0.00002 -0.20778 0.00006 54 3PZ 0.00015 0.00001 0.24512 0.00001 -0.41228 55 4XX -0.03726 0.08058 0.00008 -0.11453 -0.00007 56 4YY 0.03298 -0.39639 0.00000 -0.21438 -0.00006 57 4ZZ -0.05433 0.42058 -0.00009 0.46495 0.00014 58 4XY -0.20276 -0.15403 0.00003 0.15468 -0.00009 59 4XZ -0.00007 -0.00005 -0.43057 -0.00008 0.57895 60 4YZ 0.00002 -0.00013 0.12177 -0.00010 0.27078 61 5 C 1S -0.00282 0.00864 0.00000 0.03765 0.00000 62 2S -0.15961 0.02604 -0.00007 0.54865 0.00000 63 2PX -0.03243 0.29650 0.00000 0.01080 0.00000 64 2PY 0.05826 -0.07559 0.00003 -0.22703 0.00000 65 2PZ 0.00000 0.00001 -0.03404 -0.00003 -0.02420 66 3S 1.22712 -0.84756 0.00041 -2.13415 0.00009 67 3PX -0.41799 0.46065 -0.00020 1.09899 -0.00006 68 3PY -0.80064 0.64367 0.00000 0.31729 -0.00006 69 3PZ -0.00018 0.00012 -0.26235 0.00011 0.23069 70 4XX -0.13812 -0.04261 0.00000 -0.07581 -0.00001 71 4YY 0.03918 0.07888 -0.00008 -0.21115 0.00006 72 4ZZ 0.07938 -0.07523 0.00007 0.38778 -0.00004 73 4XY -0.07890 0.08244 -0.00008 0.29205 0.00002 74 4XZ 0.00001 0.00002 0.12950 0.00001 0.07554 75 4YZ 0.00005 0.00004 0.44118 -0.00003 -0.25293 76 6 C 1S 0.00619 -0.03608 0.00000 0.00386 0.00000 77 2S 0.46945 -0.35740 0.00002 -0.04362 0.00002 78 2PX -0.02286 -0.05411 0.00002 -0.00655 0.00000 79 2PY -0.21893 0.20484 0.00002 -0.05543 0.00000 80 2PZ -0.00002 0.00002 -0.01186 -0.00001 -0.01900 81 3S -0.24137 2.34345 -0.00014 -0.66918 -0.00010 82 3PX -0.75775 0.48178 -0.00051 2.41535 -0.00005 83 3PY 0.86560 -1.79472 -0.00002 1.42699 0.00010 84 3PZ 0.00009 -0.00020 0.08743 0.00038 -0.22888 85 4XX -0.01943 0.36080 -0.00001 -0.11184 -0.00003 86 4YY -0.12112 -0.07474 -0.00006 0.12856 0.00003 87 4ZZ 0.12962 -0.23832 0.00008 -0.04027 0.00000 88 4XY -0.06710 0.20490 -0.00002 -0.05900 -0.00001 89 4XZ 0.00001 0.00010 0.25901 0.00000 0.18989 90 4YZ -0.00001 0.00005 0.09965 0.00001 -0.15543 91 7 C 1S -0.00550 -0.00613 -0.00001 -0.00184 0.00000 92 2S -0.08196 -0.07767 -0.00005 0.06153 -0.00001 93 2PX -0.01988 0.00086 0.00000 0.08779 0.00000 94 2PY -0.15981 0.00155 0.00000 0.00880 0.00000 95 2PZ -0.00003 0.00000 0.16940 0.00003 0.03859 96 3S -0.93326 -0.09487 0.00067 0.15866 0.00016 97 3PX -0.35945 -0.05601 0.00031 0.37463 0.00010 98 3PY 2.83672 0.96887 0.00001 -0.58786 0.00002 99 3PZ 0.00031 0.00014 0.26265 -0.00002 0.00285 100 4XX -0.03553 0.03752 0.00005 -0.12423 0.00002 101 4YY 0.17097 -0.01257 -0.00005 -0.02769 -0.00001 102 4ZZ -0.20602 -0.02217 0.00002 0.17456 -0.00001 103 4XY -0.01668 -0.01716 0.00000 0.10985 0.00001 104 4XZ -0.00004 0.00000 -0.08965 0.00001 -0.08701 105 4YZ 0.00009 0.00002 0.03278 -0.00004 0.00174 106 8 O 1S -0.03403 -0.00776 0.00000 -0.00412 0.00000 107 2S -0.63415 -0.12387 0.00003 -0.01959 0.00000 108 2PX -0.11550 0.03696 0.00002 -0.02931 0.00000 109 2PY -0.05060 0.00373 0.00000 -0.00395 0.00000 110 2PZ 0.00000 0.00001 0.05942 0.00000 0.00050 111 3S 2.58566 0.66988 -0.00008 -0.08048 0.00001 112 3PX 0.63585 0.05927 -0.00007 -0.00272 -0.00001 113 3PY 0.40906 0.11423 0.00001 0.01844 0.00001 114 3PZ 0.00005 0.00000 -0.19657 -0.00002 -0.02356 115 4XX -0.25789 -0.14099 0.00004 0.14029 0.00000 116 4YY -0.45155 0.03311 0.00010 -0.00289 0.00002 117 4ZZ 0.36348 0.05533 -0.00011 -0.18354 -0.00002 118 4XY 0.33510 -0.03012 -0.00002 -0.05196 0.00000 119 4XZ 0.00002 -0.00003 -0.13996 -0.00001 -0.00709 120 4YZ -0.00010 -0.00001 -0.34401 -0.00003 -0.09860 121 9 O 1S 0.02117 0.00480 0.00000 -0.01557 0.00000 122 2S 0.23997 0.11927 0.00006 -0.04553 0.00001 123 2PX 0.02489 -0.02903 -0.00001 0.09328 0.00000 124 2PY 0.10613 -0.03981 -0.00002 -0.03506 0.00000 125 2PZ 0.00000 -0.00001 0.05244 0.00001 0.01146 126 3S -1.46266 -0.56661 -0.00019 0.51428 -0.00003 127 3PX -0.47534 0.06223 0.00002 -0.20404 -0.00001 128 3PY 0.12155 0.23179 0.00010 -0.17772 0.00001 129 3PZ 0.00006 0.00005 -0.17970 -0.00007 -0.03875 130 4XX 0.00209 -0.01130 -0.00001 -0.07053 0.00000 131 4YY 0.34923 0.00903 -0.00008 0.10383 -0.00002 132 4ZZ -0.22438 0.01893 0.00012 -0.08161 0.00002 133 4XY 0.03826 -0.02262 0.00004 0.10790 0.00001 134 4XZ 0.00005 -0.00001 -0.18839 -0.00001 -0.04438 135 4YZ 0.00010 0.00001 0.28522 0.00008 0.07074 136 10 H 1S -0.08777 0.13338 0.00006 -0.15057 0.00001 137 2S -0.05932 0.01049 0.00003 -0.01751 0.00001 138 11 H 1S 0.03806 0.04328 0.00000 -0.09634 0.00000 139 2S 0.32669 -0.21351 -0.00002 0.00553 0.00001 140 12 H 1S -0.33538 0.00288 0.00003 0.01583 0.00000 141 2S -0.09389 0.15701 -0.00004 0.01340 -0.00001 142 13 H 1S 0.11152 -0.16804 -0.00001 -0.01158 0.00000 143 2S 0.17043 -0.17344 0.00003 -0.16105 0.00001 144 14 H 1S -0.03339 -0.05795 -0.00002 0.11106 -0.00001 145 2S -0.25207 -0.04157 0.00002 -0.05765 -0.00001 146 15 N 1S 0.01199 -0.02207 0.00000 0.00331 0.00000 147 2S 0.14791 -0.12817 0.00004 -0.09911 0.00000 148 2PX 0.02630 0.02851 0.00001 0.00785 0.00000 149 2PY -0.02623 -0.04373 -0.00002 0.08270 0.00000 150 2PZ 0.00000 0.00000 0.00139 0.00001 -0.00229 151 3S -0.84106 1.06270 -0.00015 0.10223 -0.00004 152 3PX -0.03260 -0.00426 0.00012 -1.03682 -0.00002 153 3PY 0.13458 -0.01993 0.00017 -0.72035 0.00000 154 3PZ 0.00000 0.00000 -0.01057 -0.00017 0.12850 155 4XX -0.11601 0.21622 0.00000 0.12608 0.00000 156 4YY -0.01257 -0.07178 0.00002 -0.10573 0.00005 157 4ZZ 0.16026 -0.16835 -0.00001 -0.02941 -0.00005 158 4XY -0.06304 0.24359 0.00005 -0.21616 0.00001 159 4XZ -0.00007 0.00006 -0.04980 -0.00001 0.10555 160 4YZ 0.00000 0.00003 -0.04047 -0.00005 -0.26040 161 16 H 1S 0.18119 -0.21211 0.00005 -0.38881 -0.00001 162 2S 0.01401 -0.10340 0.00002 -0.20674 0.00000 163 17 H 1S 0.11048 -0.23234 -0.00007 0.44146 0.00000 164 2S 0.02133 0.01477 -0.00005 0.25138 0.00000 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.25680 2.26845 2.31213 2.32075 2.35131 1 1 C 1S -0.01893 0.00000 0.00000 0.01478 -0.02835 2 2S -0.26587 0.00004 -0.00001 0.01238 -0.42728 3 2PX -0.03779 -0.00001 0.00000 0.05096 -0.02051 4 2PY -0.18714 0.00000 0.00000 0.05040 0.08568 5 2PZ -0.00003 0.04981 0.09498 0.00000 0.00001 6 3S 1.67657 -0.00009 0.00025 0.86149 2.52590 7 3PX 2.09785 0.00040 0.00145 7.55219 0.68310 8 3PY 1.27539 0.00019 0.00053 2.91615 3.85146 9 3PZ 0.00035 -0.09717 0.04489 0.00103 0.00056 10 4XX -0.09283 -0.00001 -0.00009 -0.35366 0.05613 11 4YY 0.28656 -0.00014 0.00009 0.22007 0.16736 12 4ZZ -0.15645 0.00015 0.00000 0.15377 -0.19470 13 4XY 0.00144 -0.00005 0.00001 0.04968 0.30437 14 4XZ 0.00001 -0.08575 0.18388 -0.00014 0.00005 15 4YZ 0.00010 0.59268 -0.24889 0.00002 0.00010 16 2 C 1S 0.01282 0.00000 0.00001 0.03064 -0.02447 17 2S 0.14216 0.00000 0.00008 0.33818 -0.04406 18 2PX 0.17690 -0.00003 -0.00001 -0.08937 -0.04398 19 2PY -0.08985 -0.00001 0.00000 -0.03404 0.08802 20 2PZ 0.00001 0.09495 0.01608 -0.00002 0.00001 21 3S -0.76139 -0.00012 -0.00064 -2.86795 1.21626 22 3PX -0.60787 -0.00015 -0.00037 -1.60655 -1.35370 23 3PY -0.60451 -0.00009 -0.00038 -1.69280 0.45726 24 3PZ -0.00012 0.18543 0.04077 -0.00036 -0.00005 25 4XX -0.02593 0.00000 -0.00006 0.13557 0.11829 26 4YY -0.08802 -0.00008 -0.00001 -0.41937 0.01818 27 4ZZ 0.10661 0.00007 0.00006 0.19174 -0.17337 28 4XY 0.05321 -0.00005 -0.00010 -0.23267 -0.25832 29 4XZ 0.00000 0.07468 0.63024 -0.00016 -0.00003 30 4YZ -0.00001 0.30584 -0.27942 -0.00005 0.00002 31 3 C 1S 0.01537 0.00000 0.00000 -0.00210 -0.02106 32 2S 0.10142 -0.00003 -0.00004 -0.13244 -0.07412 33 2PX -0.03108 0.00000 0.00001 0.03566 0.14780 34 2PY 0.01004 -0.00001 0.00002 0.04113 0.13084 35 2PZ 0.00000 0.04124 -0.09161 0.00002 0.00003 36 3S 0.55290 0.00022 0.00057 2.35803 1.03072 37 3PX -0.14022 -0.00009 -0.00022 -0.98884 -0.45013 38 3PY 0.00670 0.00009 0.00021 0.69385 0.14156 39 3PZ -0.00001 -0.05322 -0.08838 0.00004 -0.00001 40 4XX -0.15254 -0.00002 -0.00003 0.16735 -0.00232 41 4YY -0.01625 -0.00006 -0.00002 -0.15449 0.17817 42 4ZZ 0.20853 0.00008 0.00007 0.02137 -0.18694 43 4XY -0.20690 -0.00006 -0.00006 -0.02365 0.15819 44 4XZ -0.00003 0.43631 0.44043 -0.00011 0.00002 45 4YZ -0.00003 0.22682 0.03629 -0.00005 0.00007 46 4 C 1S 0.00631 0.00000 0.00000 0.01464 0.02177 47 2S 0.11646 0.00002 0.00004 0.20729 -0.02998 48 2PX -0.01905 0.00000 0.00000 -0.04577 0.10573 49 2PY -0.23216 0.00003 0.00001 0.00270 0.12672 50 2PZ -0.00003 -0.03287 -0.09301 0.00001 0.00003 51 3S -0.97899 -0.00013 -0.00049 -2.05858 -1.08067 52 3PX 0.59005 0.00008 0.00030 1.24435 0.30851 53 3PY -0.12823 -0.00001 -0.00002 -0.20841 -0.38772 54 3PZ 0.00003 0.04687 -0.10009 0.00006 -0.00003 55 4XX -0.01324 0.00001 0.00001 0.16956 0.14492 56 4YY -0.03945 -0.00011 0.00006 -0.11285 -0.28743 57 4ZZ 0.04526 0.00011 -0.00006 0.01081 0.14092 58 4XY 0.05419 -0.00003 0.00000 0.04008 -0.06032 59 4XZ 0.00001 -0.04178 0.21254 0.00002 0.00000 60 4YZ 0.00002 0.50701 -0.35529 -0.00001 -0.00005 61 5 C 1S -0.02163 0.00000 0.00000 0.00195 0.04296 62 2S -0.32294 0.00001 -0.00003 -0.12744 0.22778 63 2PX 0.08397 -0.00001 0.00000 -0.03008 0.13730 64 2PY -0.05954 0.00002 -0.00001 -0.02758 -0.08918 65 2PZ -0.00001 -0.09465 0.01382 0.00001 0.00000 66 3S 1.63170 0.00009 0.00056 2.66886 -1.53660 67 3PX -0.52762 -0.00001 -0.00016 -0.79362 1.44153 68 3PY -1.07617 -0.00004 -0.00040 -1.77986 -0.98616 69 3PZ -0.00019 -0.15565 0.05328 -0.00027 -0.00002 70 4XX 0.21866 -0.00003 -0.00006 0.12048 -0.39704 71 4YY 0.01441 -0.00006 0.00008 -0.09933 0.06783 72 4ZZ -0.19463 0.00009 0.00000 0.07834 0.40180 73 4XY -0.10399 -0.00001 -0.00002 0.18163 -0.09341 74 4XZ 0.00003 0.12397 0.51215 -0.00011 -0.00011 75 4YZ 0.00004 0.21377 -0.41350 -0.00001 -0.00005 76 6 C 1S 0.00364 0.00000 0.00001 0.06280 0.01618 77 2S -0.10227 0.00005 0.00014 0.71626 0.22665 78 2PX 0.02301 0.00001 0.00001 0.00866 0.30976 79 2PY -0.06138 0.00000 0.00001 0.13612 0.08308 80 2PZ -0.00001 -0.02879 0.07353 0.00002 0.00003 81 3S -1.93535 -0.00028 -0.00103 -5.23139 -1.97010 82 3PX -0.42495 -0.00005 -0.00026 -1.24847 2.66110 83 3PY 2.21625 0.00022 0.00101 5.24327 2.55558 84 3PZ 0.00026 0.08426 0.06243 0.00060 0.00056 85 4XX 0.04674 -0.00007 -0.00003 0.05186 0.14590 86 4YY 0.05675 -0.00010 -0.00011 -0.37700 -0.19977 87 4ZZ -0.29093 0.00018 0.00012 0.27193 0.01485 88 4XY 0.01628 -0.00009 -0.00005 0.02369 -0.13261 89 4XZ 0.00007 0.43985 0.28218 -0.00018 -0.00002 90 4YZ 0.00007 0.36362 0.17182 -0.00006 -0.00003 91 7 C 1S -0.00658 0.00000 -0.00002 -0.09047 0.00263 92 2S 0.03551 -0.00004 -0.00012 -0.70461 0.06315 93 2PX 0.04744 0.00003 0.00004 0.24946 -0.04413 94 2PY 0.04593 -0.00002 -0.00002 -0.09331 -0.11655 95 2PZ 0.00002 0.00114 0.04573 0.00002 -0.00001 96 3S 1.04367 0.00035 0.00116 5.99002 0.59153 97 3PX 0.75016 0.00023 0.00073 4.21000 -0.15639 98 3PY -0.39599 -0.00004 -0.00010 -0.74648 -0.85362 99 3PZ 0.00001 0.06802 0.06481 0.00025 -0.00011 100 4XX 0.01009 0.00003 0.00010 0.52071 0.11478 101 4YY 0.03289 -0.00005 0.00002 0.06645 -0.04860 102 4ZZ -0.00521 0.00002 -0.00013 -0.57969 -0.11856 103 4XY 0.01658 0.00000 0.00002 0.08166 -0.33596 104 4XZ 0.00001 -0.11209 -0.07792 0.00001 -0.00004 105 4YZ 0.00001 0.18261 -0.04676 0.00014 -0.00003 106 8 O 1S 0.00207 0.00000 0.00000 0.00510 0.00694 107 2S 0.00641 0.00001 -0.00001 -0.02549 0.24203 108 2PX 0.00358 0.00001 0.00001 0.03989 0.06121 109 2PY -0.01784 0.00000 -0.00003 -0.11538 0.06714 110 2PZ 0.00000 0.00537 0.01328 0.00000 0.00000 111 3S -0.17142 -0.00005 -0.00008 -0.40224 -0.85037 112 3PX -0.12843 -0.00005 -0.00012 -0.68326 -0.15542 113 3PY 0.01398 0.00000 0.00003 0.12378 -0.16990 114 3PZ 0.00000 0.00926 -0.07621 -0.00005 -0.00001 115 4XX -0.00176 -0.00001 -0.00002 -0.14156 -0.01372 116 4YY 0.04878 0.00001 0.00005 0.12408 0.05370 117 4ZZ -0.04376 0.00002 -0.00003 -0.00475 0.06668 118 4XY -0.05399 -0.00003 0.00000 -0.05288 -0.13146 119 4XZ 0.00000 0.11544 -0.06426 0.00006 -0.00002 120 4YZ 0.00000 0.04330 -0.13868 -0.00004 -0.00002 121 9 O 1S -0.00381 0.00000 0.00000 -0.02232 0.02358 122 2S -0.01945 -0.00003 -0.00007 -0.52298 0.09433 123 2PX 0.02846 0.00000 -0.00001 -0.03985 -0.08314 124 2PY 0.03473 0.00001 0.00003 0.17019 0.03076 125 2PZ 0.00001 0.02432 0.00830 0.00004 0.00000 126 3S 0.24797 0.00009 0.00016 1.45510 -0.30550 127 3PX -0.13872 -0.00001 -0.00004 -0.30182 0.45837 128 3PY -0.16969 -0.00003 -0.00009 -0.73526 0.22147 129 3PZ -0.00005 -0.09819 -0.03490 -0.00020 0.00005 130 4XX 0.01271 0.00001 0.00003 0.25316 -0.27954 131 4YY -0.04611 -0.00004 -0.00001 0.01112 -0.01867 132 4ZZ 0.02975 0.00001 -0.00004 -0.44434 0.37961 133 4XY 0.09940 0.00001 0.00003 0.21466 -0.27349 134 4XZ 0.00001 -0.11956 -0.01617 0.00006 -0.00008 135 4YZ 0.00001 0.19439 0.05237 0.00019 -0.00010 136 10 H 1S -0.11538 -0.00002 -0.00006 -0.55686 0.55739 137 2S 0.04391 0.00001 0.00005 0.28361 0.01511 138 11 H 1S -0.08805 0.00001 0.00001 0.05792 -0.02029 139 2S -0.01317 0.00002 0.00005 0.16738 0.07468 140 12 H 1S -0.03826 0.00000 0.00002 0.13964 0.00231 141 2S -0.25740 -0.00004 -0.00014 -0.67302 -0.17780 142 13 H 1S 0.08964 0.00000 0.00003 0.06572 0.21839 143 2S 0.24854 0.00002 0.00010 0.46051 0.05050 144 14 H 1S -0.02212 0.00000 -0.00004 -0.16351 -0.07729 145 2S -0.12377 -0.00002 -0.00005 -0.19663 -0.03415 146 15 N 1S 0.04436 0.00000 0.00000 0.02305 0.00994 147 2S 0.41809 0.00000 0.00009 0.50332 0.09420 148 2PX 0.02970 0.00000 0.00002 0.08924 0.02534 149 2PY -0.01165 0.00000 -0.00002 -0.10167 -0.00917 150 2PZ 0.00000 -0.00099 -0.00231 -0.00001 0.00000 151 3S -2.07633 -0.00005 -0.00052 -2.75346 -0.44607 152 3PX -0.22410 -0.00005 -0.00011 -0.74219 -0.08372 153 3PY -0.15169 0.00004 0.00017 0.85129 -0.04620 154 3PZ -0.00003 -0.04261 -0.03893 0.00004 -0.00002 155 4XX -0.63796 0.00006 -0.00001 -0.06920 -0.58526 156 4YY -0.02062 -0.00001 0.00001 -0.03063 0.50095 157 4ZZ 0.71876 -0.00005 0.00002 0.14978 0.12498 158 4XY -0.56399 0.00004 0.00006 0.21415 0.25896 159 4XZ -0.00020 -0.16904 -0.10991 -0.00001 -0.00003 160 4YZ -0.00017 0.01979 0.04354 0.00008 0.00009 161 16 H 1S 0.55438 -0.00004 0.00004 0.12280 0.47338 162 2S 0.08800 -0.00001 -0.00002 -0.09285 -0.09216 163 17 H 1S 0.73843 -0.00001 -0.00001 0.05310 -0.28907 164 2S 0.08283 0.00000 -0.00002 -0.07770 0.12341 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.36443 2.43999 2.46889 2.52498 2.57150 1 1 C 1S 0.00000 -0.01291 0.04115 0.00000 -0.02038 2 2S -0.00007 0.06910 0.31769 -0.00004 -0.18775 3 2PX 0.00003 -0.05807 -0.11131 0.00000 -0.05455 4 2PY 0.00003 -0.03764 0.17088 0.00003 -0.06976 5 2PZ -0.05930 -0.00001 0.00001 0.01966 -0.00001 6 3S 0.00059 -1.26158 -2.71117 0.00028 2.37548 7 3PX 0.00130 -1.94325 -1.19102 -0.00009 0.25187 8 3PY 0.00058 -2.06329 2.55591 0.00033 0.45235 9 3PZ 0.06252 -0.00042 0.00025 0.05884 0.00006 10 4XX -0.00005 0.07550 -0.31880 -0.00005 0.28168 11 4YY 0.00004 -0.00473 0.02194 -0.00005 -0.21853 12 4ZZ 0.00002 -0.15303 0.27639 0.00010 -0.05480 13 4XY 0.00002 0.03234 0.27506 0.00002 0.28052 14 4XZ 0.12987 0.00004 -0.00004 0.44057 0.00003 15 4YZ 0.01151 0.00003 -0.00004 0.11372 0.00001 16 2 C 1S 0.00001 0.00739 -0.04953 -0.00001 -0.04180 17 2S 0.00009 0.10761 -0.26091 -0.00004 -0.11497 18 2PX -0.00002 0.14180 -0.10326 -0.00003 -0.02292 19 2PY 0.00000 0.03884 0.14547 0.00003 0.07167 20 2PZ 0.01766 0.00002 0.00000 0.00626 0.00001 21 3S -0.00059 0.16619 3.65082 0.00034 0.34891 22 3PX -0.00027 1.17500 -0.41386 -0.00005 0.22941 23 3PY -0.00036 0.07032 1.76872 0.00016 -0.09953 24 3PZ 0.02350 0.00009 0.00019 -0.05679 0.00001 25 4XX 0.00002 0.12568 -0.13679 0.00000 0.26360 26 4YY -0.00008 -0.18125 0.59686 0.00012 0.05617 27 4ZZ 0.00004 0.12834 -0.37673 -0.00011 -0.34085 28 4XY -0.00007 -0.08828 -0.02482 0.00001 0.20712 29 4XZ 0.12108 -0.00002 0.00001 0.06961 0.00004 30 4YZ -0.03719 -0.00006 0.00014 -0.18212 0.00011 31 3 C 1S 0.00000 0.00689 0.00581 0.00000 -0.00386 32 2S -0.00004 0.01848 0.23563 0.00001 -0.12575 33 2PX 0.00002 0.11489 0.01294 0.00001 0.17108 34 2PY 0.00001 0.01236 0.14437 0.00001 0.00516 35 2PZ -0.00591 0.00001 0.00002 0.02466 0.00001 36 3S 0.00046 -1.14872 -0.75704 0.00004 0.51840 37 3PX -0.00019 0.60229 0.48747 0.00001 0.04534 38 3PY 0.00019 -0.14610 -0.58020 0.00002 0.69024 39 3PZ -0.05807 0.00004 -0.00004 0.06892 0.00009 40 4XX 0.00001 -0.22089 -0.13920 -0.00002 -0.12449 41 4YY -0.00002 0.20895 0.14709 -0.00006 0.01222 42 4ZZ 0.00002 0.00137 0.03360 0.00008 0.03396 43 4XY -0.00001 -0.09509 0.21471 0.00003 0.32061 44 4XZ 0.14952 -0.00004 -0.00001 0.14933 -0.00002 45 4YZ -0.00064 0.00003 0.00001 0.21831 -0.00002 46 4 C 1S 0.00000 0.00363 0.01990 0.00000 0.03495 47 2S 0.00003 -0.14123 0.05316 0.00002 0.10164 48 2PX 0.00000 0.08809 0.01547 0.00001 0.13225 49 2PY 0.00000 -0.07832 0.08683 0.00001 -0.07161 50 2PZ -0.00070 0.00000 0.00001 -0.00754 0.00000 51 3S -0.00047 0.78462 -0.09366 -0.00029 -2.66180 52 3PX 0.00025 -0.57788 -0.03938 0.00016 1.28333 53 3PY -0.00006 0.09132 -0.03362 -0.00003 -0.43583 54 3PZ 0.09285 -0.00004 0.00000 -0.06935 0.00004 55 4XX 0.00007 0.07397 -0.20216 -0.00003 -0.10853 56 4YY -0.00007 -0.14549 -0.00576 -0.00008 -0.18844 57 4ZZ 0.00000 0.04026 0.20016 0.00011 0.23395 58 4XY 0.00002 0.02165 -0.20434 -0.00003 0.33791 59 4XZ -0.15244 0.00002 -0.00007 0.09335 0.00001 60 4YZ 0.13271 -0.00002 -0.00008 0.28497 -0.00011 61 5 C 1S 0.00000 0.02637 -0.00411 -0.00001 -0.05530 62 2S -0.00002 0.31544 -0.09587 -0.00007 -0.34085 63 2PX 0.00001 0.08604 -0.00071 0.00001 0.11178 64 2PY 0.00000 -0.09100 0.08646 0.00000 -0.16685 65 2PZ -0.04873 0.00000 0.00001 0.00559 -0.00001 66 3S 0.00047 -1.84368 -0.32486 0.00041 3.60254 67 3PX -0.00009 0.91154 0.35536 -0.00013 -0.85707 68 3PY -0.00040 0.98893 -0.08090 -0.00027 -2.07166 69 3PZ -0.12129 0.00021 0.00002 0.06605 -0.00035 70 4XX -0.00002 -0.24863 -0.06806 0.00006 -0.02236 71 4YY -0.00007 -0.00103 0.12181 0.00005 0.49141 72 4ZZ 0.00012 0.22683 -0.08321 -0.00010 -0.37812 73 4XY -0.00002 -0.43978 0.08841 0.00011 0.19474 74 4XZ 0.21788 -0.00012 0.00005 -0.33372 0.00012 75 4YZ 0.23990 -0.00008 0.00004 -0.00804 0.00013 76 6 C 1S 0.00001 -0.04715 0.01455 0.00001 0.00161 77 2S 0.00016 -0.52036 -0.16764 0.00009 0.67309 78 2PX 0.00001 0.19932 0.14373 -0.00001 -0.11905 79 2PY 0.00005 -0.00617 -0.07878 0.00004 0.34672 80 2PZ -0.04728 0.00002 0.00000 -0.01225 0.00004 81 3S -0.00104 3.11161 -0.94677 -0.00036 -0.79796 82 3PX -0.00013 0.47412 1.13276 -0.00010 -2.02099 83 3PY 0.00111 -2.97282 -0.52926 0.00043 3.10466 84 3PZ -0.08309 -0.00037 0.00001 -0.01315 0.00027 85 4XX -0.00004 0.09708 0.02191 0.00004 -0.07170 86 4YY 0.00002 0.15971 -0.17812 -0.00014 0.18554 87 4ZZ 0.00001 -0.22816 0.14806 0.00009 -0.16048 88 4XY -0.00003 -0.01604 -0.02631 0.00001 -0.00079 89 4XZ 0.44897 0.00000 0.00001 -0.34474 0.00006 90 4YZ -0.42747 0.00010 -0.00010 0.52499 0.00003 91 7 C 1S -0.00001 0.02077 0.04142 0.00001 0.03024 92 2S -0.00011 -0.08601 -0.12075 0.00008 0.31308 93 2PX 0.00002 -0.11463 0.26055 -0.00003 -0.19700 94 2PY 0.00002 0.11210 -0.10674 0.00004 0.08672 95 2PZ -0.10291 0.00001 -0.00001 0.04283 0.00000 96 3S 0.00083 -1.92409 -0.68890 -0.00016 -0.64901 97 3PX 0.00072 -0.23878 0.76561 -0.00014 -0.90102 98 3PY -0.00011 0.68791 -1.50723 -0.00007 -0.09069 99 3PZ -0.22121 0.00005 -0.00017 -0.03344 -0.00006 100 4XX 0.00006 -0.22337 -0.02123 -0.00001 -0.08840 101 4YY 0.00006 0.07181 -0.20905 0.00007 -0.04681 102 4ZZ -0.00011 0.28544 0.40120 -0.00004 0.14700 103 4XY -0.00004 0.31953 -0.34040 -0.00006 0.03866 104 4XZ 0.54579 -0.00002 -0.00007 0.38491 -0.00008 105 4YZ -0.22111 0.00002 -0.00008 -0.47909 0.00008 106 8 O 1S 0.00000 -0.01144 -0.01281 0.00000 0.00144 107 2S -0.00003 -0.31953 0.50931 0.00004 0.01978 108 2PX 0.00000 -0.08791 0.17216 0.00000 -0.04955 109 2PY -0.00001 -0.03983 0.22347 0.00002 0.01629 110 2PZ -0.02543 0.00000 0.00003 -0.00827 0.00000 111 3S 0.00002 1.13154 -0.83108 -0.00007 -0.15557 112 3PX -0.00009 0.33449 -0.46661 0.00004 0.26422 113 3PY 0.00002 0.20460 -0.04966 -0.00003 -0.16247 114 3PZ 0.14102 0.00003 -0.00001 -0.07200 0.00002 115 4XX 0.00000 0.11418 -0.22689 0.00006 0.24314 116 4YY -0.00007 -0.15312 0.24856 -0.00002 -0.22072 117 4ZZ 0.00005 -0.08750 0.04266 -0.00003 -0.02502 118 4XY 0.00002 0.15907 -0.07542 0.00006 0.08236 119 4XZ -0.10645 0.00004 0.00001 -0.27506 0.00007 120 4YZ 0.30005 -0.00002 0.00002 -0.10972 0.00001 121 9 O 1S -0.00001 -0.04292 -0.02826 0.00000 0.00470 122 2S -0.00011 -0.14922 -0.65843 0.00001 0.06032 123 2PX 0.00001 0.11365 -0.02143 0.00002 0.02097 124 2PY 0.00003 0.00498 0.14774 -0.00001 -0.06308 125 2PZ -0.03892 0.00000 0.00003 -0.02199 -0.00001 126 3S 0.00037 0.70300 2.11977 0.00001 -0.18818 127 3PX -0.00011 -0.57726 -0.01888 -0.00008 -0.10089 128 3PY -0.00020 -0.36454 -0.89924 0.00000 0.25838 129 3PZ 0.22320 -0.00008 -0.00019 0.17111 0.00001 130 4XX 0.00008 0.34210 0.39840 0.00009 0.19362 131 4YY 0.00011 -0.08906 -0.07429 0.00004 -0.13717 132 4ZZ -0.00024 -0.47096 -0.48718 -0.00012 -0.00068 133 4XY 0.00006 0.38802 0.00415 0.00005 0.19679 134 4XZ 0.20580 0.00009 0.00001 0.21310 -0.00001 135 4YZ -0.48545 0.00014 0.00012 -0.36875 0.00005 136 10 H 1S -0.00018 -0.75169 -0.63384 -0.00010 -0.17598 137 2S 0.00005 -0.04581 0.08817 0.00000 -0.03123 138 11 H 1S 0.00002 -0.10303 0.00860 0.00003 0.19500 139 2S 0.00004 -0.04260 -0.18350 -0.00001 0.07314 140 12 H 1S 0.00004 0.22077 -0.28485 -0.00004 -0.16330 141 2S -0.00013 0.13544 0.34565 0.00003 0.03732 142 13 H 1S 0.00003 0.19657 -0.08824 -0.00004 -0.21339 143 2S 0.00010 -0.42546 -0.00904 0.00010 0.68941 144 14 H 1S -0.00004 -0.01605 0.14800 0.00000 0.02645 145 2S -0.00004 0.11160 -0.06118 -0.00003 -0.26977 146 15 N 1S 0.00000 -0.02536 -0.02287 0.00000 0.05537 147 2S 0.00010 -0.39364 -0.09842 0.00008 0.67938 148 2PX 0.00002 -0.06238 -0.00999 0.00001 -0.00623 149 2PY -0.00002 0.10138 -0.04188 -0.00001 -0.03870 150 2PZ 0.01686 0.00001 -0.00001 -0.02589 0.00000 151 3S -0.00055 1.70929 0.95766 -0.00032 -3.30105 152 3PX -0.00014 1.03438 0.43123 -0.00007 -0.54789 153 3PY 0.00017 -0.39753 -0.52946 0.00018 1.76106 154 3PZ 0.17868 0.00002 -0.00002 -0.13473 0.00020 155 4XX -0.00007 -0.29268 -0.11812 0.00002 -0.10539 156 4YY 0.00013 0.44889 0.18634 -0.00013 -0.35146 157 4ZZ -0.00005 -0.23292 -0.13376 0.00011 0.48332 158 4XY 0.00009 0.21253 -0.21697 0.00004 0.57354 159 4XZ 0.21540 0.00001 -0.00001 -0.18518 0.00003 160 4YZ -0.47398 0.00015 0.00000 0.37734 -0.00011 161 16 H 1S 0.00006 0.33854 0.05421 0.00002 0.31818 162 2S -0.00002 0.25798 0.27164 -0.00003 -0.23862 163 17 H 1S -0.00003 -0.52017 -0.01443 0.00001 -0.05764 164 2S -0.00001 0.04594 0.00745 -0.00003 -0.23968 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.62081 2.63446 2.64693 2.68387 2.71243 1 1 C 1S -0.00001 0.05346 0.03016 0.00000 -0.09617 2 2S -0.00016 0.19623 0.31415 -0.00001 -0.18154 3 2PX 0.00002 0.02917 0.01813 0.00000 0.02922 4 2PY 0.00000 -0.00552 0.00285 -0.00001 -0.18924 5 2PZ -0.02744 0.00000 -0.00002 -0.01587 -0.00003 6 3S 0.00073 -1.76468 -1.54266 -0.00002 4.33587 7 3PX -0.00074 0.90703 2.09808 0.00009 2.39570 8 3PY -0.00003 -2.86966 0.32667 -0.00005 1.32716 9 3PZ 0.08721 -0.00031 0.00028 0.09178 0.00041 10 4XX 0.00009 -0.14762 -0.36981 0.00000 -0.07678 11 4YY -0.00014 -0.17057 0.22523 0.00005 0.60380 12 4ZZ 0.00004 0.35308 0.18741 -0.00005 -0.55472 13 4XY -0.00007 -0.13764 -0.13292 -0.00003 -0.14543 14 4XZ 0.36579 -0.00006 0.00009 0.18165 0.00006 15 4YZ 0.29493 -0.00008 0.00013 -0.45397 0.00015 16 2 C 1S 0.00001 0.05577 -0.02186 0.00000 0.06889 17 2S 0.00001 0.32202 0.02260 0.00001 0.16975 18 2PX -0.00010 -0.19313 0.25950 -0.00001 0.15891 19 2PY 0.00003 0.04377 -0.08840 0.00000 -0.22427 20 2PZ -0.03280 -0.00001 0.00000 -0.00837 -0.00002 21 3S -0.00031 -4.30023 0.43947 -0.00011 -2.44856 22 3PX -0.00021 -0.81461 0.41624 0.00005 -0.73938 23 3PY 0.00002 -1.49522 -0.17998 -0.00004 -1.44793 24 3PZ -0.09005 -0.00025 -0.00003 -0.05324 -0.00025 25 4XX -0.00010 -0.39226 0.40347 -0.00002 -0.27988 26 4YY 0.00003 0.06544 -0.20517 0.00002 -0.10851 27 4ZZ 0.00005 0.34333 -0.18504 -0.00002 0.43783 28 4XY -0.00002 -0.15890 0.08033 -0.00005 0.47163 29 4XZ -0.33847 -0.00009 -0.00008 0.36412 0.00000 30 4YZ 0.00186 -0.00005 0.00000 -0.27947 -0.00006 31 3 C 1S -0.00001 -0.10941 0.03146 0.00000 -0.01069 32 2S 0.00002 -0.44360 -0.09447 -0.00003 -0.09062 33 2PX -0.00008 -0.04595 0.21262 0.00003 -0.31382 34 2PY 0.00001 0.20303 -0.03931 0.00001 -0.20388 35 2PZ 0.00836 0.00002 0.00002 -0.00777 -0.00005 36 3S 0.00020 5.28222 -0.29524 0.00013 0.80452 37 3PX -0.00024 -1.03310 0.40799 -0.00004 -0.46800 38 3PY -0.00007 2.60909 0.21128 0.00009 0.29806 39 3PZ 0.05368 0.00025 0.00008 0.01525 0.00001 40 4XX 0.00026 0.21234 -0.48913 -0.00004 0.02268 41 4YY -0.00007 0.60639 0.25143 -0.00004 0.04125 42 4ZZ -0.00017 -0.76188 0.22141 0.00008 -0.07153 43 4XY 0.00008 0.02900 -0.15055 -0.00007 -0.02698 44 4XZ -0.37340 0.00009 -0.00023 0.32258 0.00001 45 4YZ -0.14644 0.00020 -0.00006 0.20389 0.00002 46 4 C 1S -0.00002 0.08247 0.04587 0.00001 -0.04615 47 2S -0.00006 0.35215 0.17152 0.00002 -0.07746 48 2PX -0.00005 0.13644 0.12921 0.00002 -0.04826 49 2PY 0.00013 0.25522 -0.36108 -0.00004 0.21945 50 2PZ -0.00825 0.00004 -0.00004 0.00271 0.00003 51 3S 0.00091 -4.08653 -2.42763 -0.00033 0.55026 52 3PX -0.00041 2.24487 1.12982 0.00019 -0.67601 53 3PY 0.00022 0.96867 -0.63484 -0.00005 -0.12190 54 3PZ -0.04804 0.00029 -0.00002 -0.00744 -0.00007 55 4XX 0.00017 -0.38832 -0.42728 0.00001 -0.29359 56 4YY 0.00008 -0.22836 0.02172 -0.00013 0.53550 57 4ZZ -0.00021 0.56656 0.31945 0.00012 -0.31313 58 4XY -0.00012 -0.36644 0.37185 0.00002 -0.06759 59 4XZ 0.06929 -0.00013 0.00001 -0.00730 -0.00001 60 4YZ -0.39381 -0.00015 -0.00016 0.36903 0.00013 61 5 C 1S 0.00003 -0.01552 -0.06505 -0.00001 0.06126 62 2S 0.00007 -0.25200 -0.14991 -0.00002 0.10531 63 2PX 0.00003 0.22213 -0.08376 0.00001 -0.07502 64 2PY 0.00005 -0.07062 -0.14958 -0.00003 0.15516 65 2PZ 0.02681 0.00001 -0.00002 -0.00232 0.00002 66 3S -0.00137 2.39761 3.47825 0.00045 -2.13122 67 3PX 0.00016 -0.79079 -0.32556 -0.00010 1.03334 68 3PY 0.00059 -0.51110 -1.55766 -0.00019 -0.16649 69 3PZ 0.04908 -0.00013 -0.00021 0.00743 0.00006 70 4XX 0.00000 -0.20966 -0.04496 0.00006 -0.47201 71 4YY -0.00016 0.26076 0.51437 -0.00001 0.12387 72 4ZZ 0.00015 -0.07862 -0.43608 -0.00004 0.39712 73 4XY 0.00008 -0.02199 -0.30760 -0.00002 0.40806 74 4XZ 0.25296 -0.00001 0.00009 -0.32154 -0.00003 75 4YZ -0.26146 0.00005 0.00003 0.17685 -0.00001 76 6 C 1S -0.00001 -0.06659 0.04198 0.00000 -0.01173 77 2S -0.00010 -0.07933 0.21911 0.00004 0.34118 78 2PX -0.00002 -0.03209 0.04423 -0.00002 0.19111 79 2PY -0.00001 0.07020 -0.05133 -0.00001 0.31083 80 2PZ 0.00624 0.00001 0.00000 0.00367 0.00006 81 3S 0.00062 2.12201 -2.22345 -0.00006 -0.38013 82 3PX 0.00066 -2.13359 -1.29964 -0.00028 1.38669 83 3PY -0.00034 -1.10106 0.77932 0.00013 3.18525 84 3PZ -0.01946 -0.00032 -0.00002 -0.03832 0.00053 85 4XX 0.00009 0.28446 -0.30924 0.00004 0.12539 86 4YY -0.00015 0.15518 0.10385 0.00007 -0.01268 87 4ZZ 0.00004 -0.48471 0.28207 -0.00011 -0.15322 88 4XY -0.00001 0.00266 -0.08186 0.00006 -0.33631 89 4XZ 0.16957 0.00008 0.00000 -0.32647 -0.00003 90 4YZ 0.40457 0.00011 0.00014 -0.14432 0.00001 91 7 C 1S 0.00002 -0.04300 -0.05210 0.00001 0.02228 92 2S 0.00015 -0.07032 -0.42919 -0.00005 -0.13479 93 2PX -0.00011 0.07082 0.32331 0.00004 0.10408 94 2PY 0.00004 0.15835 -0.14565 -0.00006 -0.09085 95 2PZ -0.11521 0.00003 -0.00005 -0.11801 -0.00001 96 3S -0.00069 1.11810 1.80525 -0.00006 0.20824 97 3PX -0.00067 0.42472 1.96444 0.00012 0.74349 98 3PY -0.00003 1.27728 -0.15313 -0.00019 -0.62353 99 3PZ -0.16650 0.00022 0.00004 -0.12929 -0.00007 100 4XX 0.00001 0.14619 -0.06244 -0.00002 -0.24960 101 4YY -0.00021 0.00871 0.18233 -0.00019 0.21269 102 4ZZ 0.00023 -0.26179 -0.18953 0.00022 0.19481 103 4XY -0.00019 0.03296 0.23277 -0.00004 -0.03723 104 4XZ 0.49819 0.00005 0.00030 0.21000 0.00001 105 4YZ 0.49202 0.00005 0.00019 0.69322 0.00001 106 8 O 1S 0.00000 0.00249 -0.00141 0.00000 -0.00627 107 2S 0.00016 -0.18297 -0.29495 0.00006 0.00162 108 2PX 0.00003 0.02798 -0.03523 0.00002 -0.00458 109 2PY 0.00008 -0.05531 -0.14592 0.00002 -0.00145 110 2PZ 0.00839 0.00000 -0.00001 0.01969 0.00000 111 3S -0.00028 0.67474 0.49012 -0.00012 -0.02844 112 3PX 0.00006 0.01243 -0.27774 -0.00007 -0.20987 113 3PY -0.00020 0.20658 0.36222 -0.00006 0.10738 114 3PZ 0.28996 0.00000 0.00013 0.27700 0.00003 115 4XX 0.00007 -0.08336 -0.21663 -0.00003 -0.20006 116 4YY -0.00021 0.07753 0.24816 -0.00010 0.19597 117 4ZZ 0.00018 0.03738 -0.10411 0.00013 -0.05393 118 4XY -0.00001 0.10072 -0.12448 -0.00008 -0.16958 119 4XZ 0.24100 0.00000 0.00006 0.32943 -0.00001 120 4YZ 0.58445 0.00002 0.00025 0.53484 0.00005 121 9 O 1S 0.00001 0.01147 -0.01818 0.00000 -0.00392 122 2S 0.00002 0.21905 -0.14317 -0.00011 -0.35871 123 2PX -0.00001 -0.02681 0.00132 -0.00002 -0.03833 124 2PY -0.00001 -0.01820 0.04163 0.00002 0.02587 125 2PZ -0.00997 -0.00001 0.00000 -0.00540 0.00001 126 3S -0.00011 -0.95870 0.63879 0.00030 1.03383 127 3PX 0.00001 -0.11102 0.10215 0.00013 0.14857 128 3PY 0.00012 0.31741 -0.47624 -0.00013 -0.34217 129 3PZ 0.02745 0.00007 -0.00005 -0.05852 -0.00006 130 4XX 0.00017 -0.00237 -0.44802 -0.00001 -0.02237 131 4YY -0.00013 -0.03602 0.39017 0.00002 0.14602 132 4ZZ -0.00001 0.07325 -0.05456 0.00000 -0.11359 133 4XY 0.00006 0.08084 -0.20189 -0.00006 0.04262 134 4XZ -0.10663 0.00003 -0.00005 -0.19279 0.00001 135 4YZ -0.03559 -0.00004 0.00003 0.15930 0.00005 136 10 H 1S -0.00008 0.10452 0.23955 0.00003 -0.12112 137 2S -0.00002 0.02007 0.06741 0.00002 0.06951 138 11 H 1S 0.00002 -0.22117 -0.08046 0.00000 -0.01671 139 2S 0.00002 0.70654 -0.01293 0.00002 0.11913 140 12 H 1S 0.00004 0.07206 -0.02456 0.00003 -0.14868 141 2S -0.00003 -0.21095 -0.00413 -0.00001 -0.34770 142 13 H 1S 0.00005 -0.10649 -0.07798 0.00001 -0.07587 143 2S -0.00014 0.12884 0.31169 0.00005 0.07007 144 14 H 1S -0.00009 0.17123 0.21711 -0.00001 0.19307 145 2S 0.00013 -0.58337 -0.34467 -0.00004 0.12953 146 15 N 1S 0.00000 0.02358 -0.01043 0.00000 0.02781 147 2S 0.00000 0.07405 -0.09337 0.00004 0.23795 148 2PX 0.00001 -0.05366 -0.02640 -0.00001 -0.00448 149 2PY -0.00002 0.05746 0.03975 0.00000 0.08710 150 2PZ -0.02152 0.00000 -0.00001 -0.00702 0.00001 151 3S 0.00021 -0.74655 -0.04448 -0.00021 -1.69005 152 3PX -0.00012 0.26427 0.37496 0.00003 -1.11888 153 3PY -0.00015 0.56648 0.06999 0.00011 0.48780 154 3PZ -0.04166 0.00010 0.00003 0.01367 -0.00002 155 4XX 0.00004 0.13048 -0.05778 -0.00001 0.00853 156 4YY -0.00007 -0.26743 0.16385 -0.00004 -0.20552 157 4ZZ 0.00004 0.18848 -0.16020 0.00004 0.16881 158 4XY -0.00007 0.05297 0.09734 0.00001 0.33855 159 4XZ -0.13877 0.00000 -0.00003 0.04718 0.00003 160 4YZ 0.12519 -0.00007 0.00011 0.03602 -0.00002 161 16 H 1S -0.00005 0.07532 0.08474 0.00002 -0.06913 162 2S -0.00003 0.04651 0.13438 0.00002 -0.30282 163 17 H 1S 0.00009 0.02313 -0.20853 0.00000 0.10850 164 2S 0.00003 -0.09930 -0.02139 -0.00002 0.05825 146 147 148 149 150 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.75072 2.76933 2.85914 2.86168 2.93673 1 1 C 1S 0.04629 -0.06335 0.03744 -0.04709 -0.10483 2 2S 0.30591 -0.45931 0.31930 -0.07044 -0.50315 3 2PX -0.15936 -0.12840 -0.07961 0.19581 0.01647 4 2PY -0.10665 0.23408 0.06698 0.04678 -0.14271 5 2PZ -0.00003 0.00002 0.00000 0.00003 -0.00002 6 3S -3.06922 4.30267 -2.80224 3.17894 6.30516 7 3PX -0.92103 1.40040 -0.50596 0.81303 2.45810 8 3PY -1.87987 1.77841 0.93862 0.45373 -0.79157 9 3PZ -0.00030 0.00035 0.00010 0.00012 0.00013 10 4XX 0.24814 0.22363 -0.15659 0.23185 0.37248 11 4YY -0.47679 0.02162 -0.02113 0.06990 0.03001 12 4ZZ 0.24263 -0.32094 0.18190 -0.21742 -0.47976 13 4XY -0.26047 0.21114 0.45403 -0.19690 0.05883 14 4XZ -0.00003 0.00007 0.00005 0.00001 0.00009 15 4YZ -0.00009 0.00008 0.00001 0.00003 0.00008 16 2 C 1S -0.00022 0.01142 -0.06768 -0.00660 0.07300 17 2S -0.03868 0.18940 -0.15895 0.20468 0.50284 18 2PX -0.14721 -0.06094 0.15936 0.36006 0.04004 19 2PY 0.04460 0.00645 0.14989 -0.07260 -0.04482 20 2PZ -0.00001 0.00000 0.00003 0.00002 0.00000 21 3S 0.44586 -1.85912 4.23251 -0.08915 -5.28009 22 3PX 1.26351 -1.32102 1.14427 0.80562 -0.37872 23 3PY 0.36447 -0.63790 1.48163 -1.11974 -3.06767 24 3PZ 0.00016 -0.00018 0.00027 -0.00007 -0.00042 25 4XX 0.06120 -0.16891 0.34135 0.66350 -0.00943 26 4YY -0.08744 0.03264 0.11272 -0.62472 -0.29852 27 4ZZ 0.02259 0.05669 -0.35020 -0.05951 0.33286 28 4XY -0.00432 -0.59739 -0.01498 0.14097 0.22844 29 4XZ -0.00002 -0.00010 0.00006 0.00008 0.00000 30 4YZ -0.00001 -0.00004 0.00006 -0.00007 -0.00007 31 3 C 1S 0.00615 -0.02693 0.03790 0.00625 -0.06439 32 2S 0.06869 -0.22907 0.38773 -0.14527 -0.33845 33 2PX 0.04924 -0.05296 0.27155 0.39573 0.06523 34 2PY -0.02494 0.05016 0.21714 0.11651 0.17104 35 2PZ 0.00000 0.00000 0.00005 0.00005 0.00003 36 3S -1.56816 2.76005 -2.83006 0.13410 4.80265 37 3PX 0.42578 -1.03762 2.03480 0.86098 -0.69289 38 3PY -0.43818 0.91545 -1.13130 0.92192 2.98437 39 3PZ -0.00003 0.00003 0.00001 0.00018 0.00033 40 4XX 0.16193 0.11262 -0.54400 -0.60413 -0.03549 41 4YY -0.22043 0.12541 0.36221 0.51885 0.36701 42 4ZZ 0.00739 -0.14146 0.18744 0.06026 -0.28139 43 4XY 0.11761 -0.56097 0.31593 0.15757 0.30158 44 4XZ 0.00001 -0.00005 -0.00003 -0.00004 0.00006 45 4YZ -0.00004 -0.00001 0.00005 0.00008 0.00012 46 4 C 1S -0.01182 0.01379 -0.03739 0.01700 0.06117 47 2S -0.18727 0.25462 -0.28947 -0.10031 0.40148 48 2PX 0.01355 -0.02844 -0.05260 0.16618 0.06409 49 2PY -0.04584 -0.19222 0.32956 0.04613 0.28085 50 2PZ 0.00000 -0.00003 0.00004 0.00002 0.00004 51 3S 1.51269 -2.47188 3.02087 -1.35664 -4.94592 52 3PX -0.76037 1.48585 -1.78192 0.32084 2.74500 53 3PY 0.04117 0.10790 1.36601 0.54002 0.94083 54 3PZ -0.00005 0.00013 0.00004 0.00009 0.00033 55 4XX 0.32388 -0.15581 0.22627 0.00011 -0.09381 56 4YY -0.24083 0.10197 0.00508 -0.16565 -0.20692 57 4ZZ -0.05574 0.04333 -0.18466 0.08315 0.26019 58 4XY 0.17049 -0.16791 -0.75598 -0.25403 -0.34697 59 4XZ 0.00006 -0.00004 -0.00006 -0.00004 -0.00007 60 4YZ -0.00004 -0.00001 -0.00003 -0.00006 -0.00009 61 5 C 1S 0.02365 -0.06287 0.03954 -0.00400 -0.05103 62 2S 0.21922 -0.26559 0.13426 -0.12586 -0.48030 63 2PX 0.18618 -0.31972 -0.18460 0.14022 -0.09911 64 2PY -0.13227 0.08688 0.27936 0.04134 0.05754 65 2PZ 0.00000 -0.00001 0.00002 0.00002 0.00000 66 3S -1.17053 3.63029 -3.26579 0.17026 4.61113 67 3PX 0.21370 -1.46836 -0.26807 0.02365 -1.98583 68 3PY 1.09476 -1.98997 1.60676 -0.59866 -2.02055 69 3PZ 0.00017 -0.00038 0.00020 -0.00008 -0.00042 70 4XX -0.10537 0.50486 0.29452 -0.18806 0.31945 71 4YY -0.05015 -0.20701 -0.60292 0.09047 -0.04796 72 4ZZ 0.14793 -0.31976 0.19869 -0.00498 -0.21239 73 4XY -0.22133 -0.06808 0.20114 -0.25566 0.34007 74 4XZ -0.00004 0.00007 0.00003 -0.00005 0.00009 75 4YZ -0.00006 0.00001 -0.00011 -0.00001 0.00005 76 6 C 1S -0.09130 0.06257 -0.01992 0.01328 0.09737 77 2S -0.15929 0.54865 -0.06478 0.20625 0.21138 78 2PX -0.08625 -0.28679 -0.19513 0.05037 0.05246 79 2PY -0.01409 0.33326 0.24133 -0.02288 -0.16315 80 2PZ -0.00001 0.00002 0.00002 0.00000 -0.00002 81 3S 4.27401 -4.09862 1.67748 -1.35270 -5.69755 82 3PX -1.17474 -1.50870 0.32801 0.45432 -1.65505 83 3PY -1.49600 3.49759 0.21551 1.46614 1.64018 84 3PZ -0.00032 0.00036 0.00005 0.00024 0.00008 85 4XX 0.23886 -0.57471 -0.10176 0.40269 -0.11075 86 4YY 0.27471 0.27576 0.14205 -0.42955 -0.36700 87 4ZZ -0.54742 0.23307 -0.13690 0.04491 0.49753 88 4XY 0.04046 -0.47056 -0.29807 -0.39009 0.52690 89 4XZ 0.00010 -0.00013 -0.00004 -0.00002 0.00002 90 4YZ 0.00016 -0.00003 0.00003 -0.00011 -0.00009 91 7 C 1S 0.05646 0.06833 -0.04756 0.03549 0.05187 92 2S -0.70955 0.18384 -0.36606 0.44299 -0.56356 93 2PX 0.28339 -0.02091 0.13301 -0.22833 0.14880 94 2PY -0.52554 -0.26602 0.23815 -0.35438 -0.03848 95 2PZ -0.00007 -0.00003 0.00002 -0.00004 -0.00002 96 3S -1.34455 -0.76588 0.33460 0.43497 -1.31489 97 3PX 0.98906 -0.42997 0.84470 -0.53816 0.00981 98 3PY -0.92059 -1.26432 0.20722 -0.95759 -0.16315 99 3PZ -0.00011 -0.00021 0.00007 -0.00014 -0.00007 100 4XX -0.20435 -0.10391 -0.22767 0.10146 -0.06960 101 4YY -0.03025 -0.12465 0.20950 -0.02986 -0.19873 102 4ZZ 0.47577 0.35667 -0.10190 -0.00347 0.45812 103 4XY 0.26569 0.04646 0.16449 -0.05953 0.32730 104 4XZ 0.00002 -0.00005 0.00005 -0.00003 0.00000 105 4YZ -0.00021 -0.00012 0.00011 -0.00005 -0.00011 106 8 O 1S -0.01585 -0.01384 0.00042 0.00809 -0.01137 107 2S 0.03404 0.33535 -0.48718 0.48000 -0.26439 108 2PX 0.02260 0.01661 -0.07117 -0.01835 -0.01937 109 2PY -0.00781 0.05377 -0.12473 0.05507 0.00454 110 2PZ -0.00001 0.00000 -0.00001 0.00000 -0.00001 111 3S 0.10965 -0.87610 1.00977 -1.56624 0.81497 112 3PX -0.33587 -0.11965 0.14626 -0.23030 0.32390 113 3PY 0.20003 -0.29041 0.55295 -0.74860 0.33217 114 3PZ -0.00001 -0.00003 0.00009 -0.00009 0.00006 115 4XX -0.24187 0.02866 -0.06852 0.14195 0.10043 116 4YY 0.17771 -0.16107 0.29129 -0.37359 0.06743 117 4ZZ -0.06848 -0.01500 -0.19781 0.17294 -0.18479 118 4XY -0.13686 -0.08606 0.12172 -0.31159 0.27683 119 4XZ -0.00007 -0.00002 0.00005 -0.00005 0.00004 120 4YZ -0.00005 -0.00006 0.00012 -0.00011 0.00003 121 9 O 1S -0.02858 -0.00630 -0.00053 0.02456 -0.03994 122 2S -0.79998 -0.32194 0.06940 -0.16556 -0.25851 123 2PX -0.09528 -0.00452 0.02769 -0.04016 0.01420 124 2PY 0.05424 -0.01726 -0.02821 0.00348 -0.02226 125 2PZ 0.00001 0.00000 0.00000 0.00000 -0.00001 126 3S 2.35615 1.10028 -0.06983 0.22096 1.13834 127 3PX 0.84195 0.37727 -0.21107 0.24463 0.45505 128 3PY -1.17739 -0.34081 -0.02745 0.02745 -0.60443 129 3PZ -0.00015 -0.00006 -0.00002 0.00000 -0.00007 130 4XX -0.13802 0.07251 -0.29577 0.26824 -0.11801 131 4YY 0.54444 0.09919 0.22641 -0.07851 0.21105 132 4ZZ -0.42809 -0.11301 0.06917 0.03670 -0.25340 133 4XY -0.61608 -0.21061 0.10062 -0.03157 -0.43790 134 4XZ -0.00005 -0.00003 0.00000 0.00000 -0.00007 135 4YZ 0.00013 0.00004 0.00004 -0.00003 0.00008 136 10 H 1S 0.05462 -0.05142 0.08917 -0.07697 0.06594 137 2S 0.15781 0.02171 -0.00517 0.05457 0.02960 138 11 H 1S 0.11414 -0.26638 -0.03610 -0.01692 0.09973 139 2S -0.14763 0.40813 -0.48530 0.11260 0.64799 140 12 H 1S 0.11575 0.21003 -0.05771 0.07308 -0.01429 141 2S 0.24530 -0.41794 0.42046 -0.30940 -0.62674 142 13 H 1S 0.05285 0.13692 0.10618 0.11228 -0.03180 143 2S -0.28832 0.59136 -0.26585 0.09279 0.63268 144 14 H 1S -0.16156 0.03034 -0.03479 0.02712 -0.02728 145 2S 0.22307 -0.31318 0.41246 -0.06671 -0.60666 146 15 N 1S 0.02833 0.02728 0.03942 -0.00866 -0.04698 147 2S 0.24678 0.30234 0.15639 0.05084 0.04306 148 2PX -0.07417 -0.06754 -0.00693 0.02397 0.08459 149 2PY 0.05360 0.08870 0.08475 0.02248 -0.19796 150 2PZ 0.00000 0.00001 0.00001 0.00001 -0.00002 151 3S -1.12849 -2.00758 -1.01747 -0.29288 0.35620 152 3PX 0.22167 -0.48922 -0.58417 -0.52414 0.43252 153 3PY 0.68784 1.05850 0.51216 -0.10417 -0.39635 154 3PZ 0.00011 0.00010 0.00003 -0.00006 -0.00002 155 4XX 0.02199 0.03309 0.09746 0.36208 -0.23095 156 4YY -0.28150 -0.30340 -0.25139 -0.41104 0.37433 157 4ZZ 0.25622 0.16149 0.23918 -0.05005 -0.26908 158 4XY 0.11556 0.40543 0.20275 -0.26051 -0.30846 159 4XZ -0.00001 0.00004 0.00001 0.00000 -0.00004 160 4YZ -0.00007 -0.00004 -0.00006 -0.00008 0.00008 161 16 H 1S 0.14401 0.02785 -0.03119 -0.34818 0.07287 162 2S 0.22647 -0.14635 -0.17641 -0.07841 0.17439 163 17 H 1S 0.05229 -0.04662 0.11353 0.31324 -0.03647 164 2S -0.12487 -0.20342 -0.05508 0.01982 -0.04385 151 152 153 154 155 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.00004 3.09724 3.23714 3.42798 3.84066 1 1 C 1S -0.05191 -0.05612 -0.03183 0.04654 0.06035 2 2S -0.11314 0.09681 0.00552 0.10358 -0.23233 3 2PX 0.01699 -0.26208 0.01214 -0.16918 0.01646 4 2PY 0.10848 -0.03807 0.32877 0.01078 0.01558 5 2PZ 0.00002 -0.00003 0.00004 -0.00002 0.00000 6 3S 2.53134 1.91808 1.18528 -3.09161 -1.14941 7 3PX 0.06357 2.53964 0.51578 -1.98594 -1.38047 8 3PY 1.64422 0.50404 1.70287 0.34777 -0.03781 9 3PZ 0.00023 0.00030 0.00028 -0.00012 -0.00009 10 4XX 0.19466 0.39407 -0.03823 0.54580 0.18708 11 4YY 0.00183 -0.21182 0.09561 -0.71458 0.18408 12 4ZZ -0.22258 -0.26658 -0.13901 0.18500 0.26222 13 4XY 0.05444 0.05087 0.95942 0.10871 -0.00064 14 4XZ 0.00005 0.00009 0.00014 0.00005 -0.00001 15 4YZ 0.00004 0.00002 0.00012 -0.00012 -0.00001 16 2 C 1S -0.01175 0.04070 0.00221 -0.07522 -0.00769 17 2S 0.03578 0.23935 0.09923 0.02560 0.02575 18 2PX -0.01658 -0.12644 -0.23672 0.04647 -0.00810 19 2PY -0.03366 0.02829 0.21980 0.08698 0.02824 20 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 21 3S 0.17082 -3.42421 -0.26222 3.58652 1.33734 22 3PX -0.59097 -1.67116 -1.12404 0.67960 0.70625 23 3PY 0.19100 -1.48686 0.24825 1.72395 0.44435 24 3PZ -0.00003 -0.00033 -0.00007 0.00027 0.00011 25 4XX 0.05940 -0.16480 -0.34430 0.35413 0.01904 26 4YY -0.12527 -0.03872 0.40304 -0.22325 -0.05683 27 4ZZ -0.03796 0.17606 0.00422 -0.31758 -0.00580 28 4XY -0.09108 0.02194 -0.25903 -0.58873 -0.00057 29 4XZ 0.00000 -0.00003 -0.00006 -0.00001 0.00000 30 4YZ -0.00002 -0.00003 0.00004 -0.00004 -0.00001 31 3 C 1S 0.00192 -0.05561 -0.00199 0.06255 -0.00065 32 2S -0.01696 -0.22452 0.02935 0.03812 0.20766 33 2PX 0.00329 -0.01763 -0.21158 0.06777 0.00442 34 2PY -0.03931 0.10367 -0.07136 -0.06728 -0.00964 35 2PZ -0.00001 0.00001 -0.00003 0.00000 0.00000 36 3S -0.00838 4.07920 0.44160 -3.29207 -1.38841 37 3PX -0.42907 -1.41547 -0.88030 0.89256 0.54638 38 3PY -0.27535 1.67261 -0.31345 -1.70463 -0.50570 39 3PZ -0.00006 0.00011 -0.00010 -0.00015 -0.00002 40 4XX 0.04223 0.28631 0.27365 -0.34178 -0.11333 41 4YY -0.10247 -0.04115 -0.23706 0.15774 -0.06595 42 4ZZ 0.01679 -0.23757 -0.00735 0.26510 -0.01537 43 4XY -0.09073 0.22054 -0.13384 -0.56714 -0.03330 44 4XZ -0.00001 0.00007 0.00001 -0.00013 -0.00001 45 4YZ -0.00002 0.00005 -0.00004 -0.00006 -0.00001 46 4 C 1S 0.00419 0.05602 0.00269 -0.06764 -0.01177 47 2S -0.07739 0.21118 0.00420 0.00756 -0.04753 48 2PX 0.06618 0.07499 0.03590 -0.09604 -0.02736 49 2PY -0.18107 -0.03058 -0.18927 0.01613 0.01816 50 2PZ -0.00002 0.00000 -0.00002 0.00000 0.00000 51 3S -0.50527 -3.69904 -0.48846 3.41562 1.29425 52 3PX 0.04390 2.23536 0.20698 -1.82380 -0.75934 53 3PY -0.76856 -0.04446 -0.94665 -0.11213 0.05659 54 3PZ -0.00010 0.00016 -0.00011 -0.00015 -0.00005 55 4XX 0.05423 0.20111 -0.03857 -0.47021 -0.01781 56 4YY -0.08164 -0.44067 0.00316 0.62043 0.04966 57 4ZZ 0.02315 0.24104 0.01103 -0.28861 -0.02878 58 4XY 0.23094 0.05297 0.30952 -0.04335 -0.00521 59 4XZ 0.00003 0.00001 0.00004 -0.00002 0.00000 60 4YZ 0.00000 -0.00010 0.00002 0.00013 0.00001 61 5 C 1S -0.00606 -0.06033 0.00415 0.06911 0.02682 62 2S 0.03024 -0.23220 -0.11182 -0.03946 0.15756 63 2PX 0.13016 0.01388 0.28187 0.01368 0.00469 64 2PY -0.07791 -0.10954 -0.08588 0.09318 0.01316 65 2PZ 0.00000 -0.00001 0.00001 0.00001 0.00000 66 3S -0.22354 4.18062 0.13260 -3.28851 -2.06094 67 3PX 0.92059 -1.21872 0.92146 0.88746 0.67699 68 3PY -0.91945 -1.88007 -0.80053 1.56816 0.99681 69 3PZ -0.00006 -0.00035 -0.00004 0.00028 0.00019 70 4XX -0.17623 0.27959 -0.38015 -0.31640 -0.04260 71 4YY 0.17901 -0.02243 0.34556 0.20173 -0.02215 72 4ZZ -0.03837 -0.26043 0.01933 0.29144 0.10320 73 4XY -0.27473 -0.23086 -0.18513 0.55045 -0.00469 74 4XZ -0.00005 0.00002 -0.00006 0.00002 -0.00002 75 4YZ 0.00001 0.00002 0.00004 0.00003 -0.00002 76 6 C 1S 0.01957 0.05957 0.03753 -0.03043 -0.06891 77 2S 0.29843 0.26913 -0.08894 -0.23131 0.24381 78 2PX -0.01159 -0.07221 0.27824 0.09534 -0.11354 79 2PY 0.03229 -0.07398 0.16038 -0.16585 0.18642 80 2PZ 0.00000 -0.00002 0.00004 -0.00002 0.00002 81 3S -1.14191 -3.97161 -1.30483 2.49460 0.74247 82 3PX 1.64753 -1.45448 1.40674 1.24488 1.53737 83 3PY 1.82503 1.75779 1.24483 -1.67020 -1.95123 84 3PZ 0.00038 0.00012 0.00028 -0.00013 -0.00016 85 4XX 0.19177 -0.13309 0.66629 0.40992 -0.11256 86 4YY -0.27938 -0.10404 -0.74252 -0.17510 -0.11167 87 4ZZ 0.08293 0.25950 0.17925 -0.09905 -0.22938 88 4XY -0.36604 0.02715 -0.33497 0.59601 -0.09232 89 4XZ -0.00004 -0.00003 0.00000 0.00013 0.00000 90 4YZ -0.00009 -0.00005 -0.00017 0.00004 0.00001 91 7 C 1S -0.01641 0.00586 0.00548 0.02401 0.01640 92 2S -1.03974 0.30023 0.08588 -0.26274 -0.20736 93 2PX 0.42329 -0.29137 -0.10804 -0.18027 -0.09859 94 2PY 1.05003 0.02598 -0.28068 0.04781 -0.00517 95 2PZ 0.00014 0.00000 -0.00005 -0.00001 0.00000 96 3S -1.70441 1.63423 0.08255 -0.36954 -1.92324 97 3PX -0.14628 0.82820 0.17004 -0.07939 0.47110 98 3PY 0.60305 0.34150 -0.18348 0.03283 -0.29306 99 3PZ 0.00004 0.00012 -0.00002 0.00000 -0.00008 100 4XX 0.02102 -0.85303 -0.18974 -0.27248 0.02239 101 4YY -0.40613 0.98874 0.17469 0.39981 0.29975 102 4ZZ 0.38785 -0.08291 -0.01968 0.09569 0.12541 103 4XY -0.75061 -0.44996 0.64832 -0.24236 -0.04000 104 4XZ -0.00013 -0.00010 0.00008 -0.00006 -0.00001 105 4YZ -0.00013 0.00015 0.00008 0.00003 0.00003 106 8 O 1S -0.01872 0.00733 -0.00154 0.01907 -0.16835 107 2S -0.59704 -0.01281 -0.15057 -0.07201 -0.04753 108 2PX 0.13161 -0.06265 -0.10237 -0.02958 -0.04276 109 2PY 0.28788 -0.06899 -0.21615 0.00377 -0.08185 110 2PZ 0.00003 0.00000 -0.00002 0.00000 -0.00001 111 3S 2.37686 -0.10458 -0.04093 -0.01174 1.78885 112 3PX 0.82431 -0.48447 -0.01666 -0.06229 0.01277 113 3PY 1.33596 0.01826 -0.10088 0.08388 0.36611 114 3PZ 0.00019 -0.00003 0.00000 0.00000 0.00006 115 4XX -0.09472 -0.45689 0.10179 -0.08421 -0.63223 116 4YY 0.97105 0.32346 -0.29968 0.23618 -0.52056 117 4ZZ -0.49696 0.09931 0.00821 0.04278 -0.53671 118 4XY 0.88600 -0.54307 -0.11045 -0.10693 -0.02703 119 4XZ 0.00012 -0.00008 0.00001 -0.00002 0.00000 120 4YZ 0.00022 0.00001 -0.00002 0.00002 0.00000 121 9 O 1S 0.00193 0.03201 -0.00193 0.03350 -0.31381 122 2S 0.08831 0.08320 -0.02047 0.00402 -0.12779 123 2PX -0.03677 -0.00873 0.04223 -0.01866 -0.00780 124 2PY -0.01010 0.12395 -0.06640 0.05229 0.09610 125 2PZ 0.00000 0.00002 -0.00001 0.00001 0.00002 126 3S -0.23019 -0.58214 0.18413 -0.34079 3.40119 127 3PX -0.00500 -0.73793 0.01184 -0.22423 0.05311 128 3PY 0.22478 0.23619 -0.22105 0.07496 -0.43532 129 3PZ 0.00004 0.00001 -0.00004 0.00000 -0.00007 130 4XX 0.07614 -0.10423 -0.19073 0.04259 -1.07773 131 4YY -0.20872 -0.00782 0.31838 0.05874 -1.00218 132 4ZZ 0.06860 0.17792 -0.02179 0.12910 -1.04727 133 4XY 0.03629 0.61692 -0.10191 0.17861 0.00317 134 4XZ 0.00000 0.00011 -0.00003 0.00003 0.00000 135 4YZ -0.00005 -0.00002 0.00008 -0.00001 0.00001 136 10 H 1S 0.02744 -0.20350 0.06214 -0.06777 0.02474 137 2S 0.01504 -0.10458 -0.01095 -0.01941 -0.34617 138 11 H 1S -0.00667 0.10920 0.00500 -0.25502 -0.00766 139 2S -0.02114 0.42451 0.03741 -0.32398 -0.16326 140 12 H 1S 0.01788 -0.09271 -0.00584 0.23099 0.06188 141 2S -0.00064 -0.41795 -0.11700 0.28809 0.08790 142 13 H 1S 0.09582 0.11117 0.00024 -0.23625 -0.02328 143 2S 0.10578 0.43442 0.05804 -0.28559 -0.25180 144 14 H 1S -0.00923 -0.17556 0.00897 0.23297 0.03793 145 2S 0.02982 -0.43720 -0.04014 0.27722 0.13892 146 15 N 1S -0.00717 -0.01121 -0.00918 0.00098 -0.38022 147 2S 0.10009 0.00756 -0.00424 0.01494 0.59616 148 2PX 0.00765 0.03937 0.06461 0.07770 -0.01736 149 2PY 0.00419 -0.02544 -0.02137 -0.13423 0.02573 150 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 151 3S -0.25607 -0.32509 0.09803 0.62572 4.20656 152 3PX -0.56067 0.02662 -0.28604 0.10561 0.11697 153 3PY -0.00053 0.04441 -0.38200 -0.36824 -0.55358 154 3PZ -0.00005 0.00001 -0.00007 -0.00004 -0.00006 155 4XX 0.14046 0.03535 0.27098 -0.05411 -1.17169 156 4YY -0.27428 0.01261 -0.20790 0.19143 -1.18500 157 4ZZ 0.00335 -0.10300 -0.06388 0.03057 -1.19978 158 4XY -0.06238 -0.08734 -0.32893 -0.15476 -0.01613 159 4XZ 0.00000 0.00000 -0.00001 -0.00003 0.00000 160 4YZ -0.00005 0.00001 -0.00005 0.00001 0.00000 161 16 H 1S -0.17240 -0.00473 -0.23162 0.03560 0.06673 162 2S -0.20331 -0.01985 0.04173 0.07509 -0.67257 163 17 H 1S 0.16567 0.00701 0.23900 0.04108 0.09080 164 2S 0.03217 -0.02438 0.08377 0.07997 -0.38697 156 157 158 159 160 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 3.92537 4.07737 4.10650 4.13201 4.26302 1 1 C 1S -0.01679 -0.25909 0.19856 0.02765 -0.03035 2 2S 0.29269 1.68656 -1.19940 -0.17652 -0.00233 3 2PX 0.03372 0.04056 0.06287 0.02640 -0.21349 4 2PY -0.01238 -0.01309 0.04185 -0.14391 -0.03536 5 2PZ 0.00001 0.00000 0.00001 -0.00002 -0.00003 6 3S -1.67307 0.31735 -0.40577 0.21940 1.55668 7 3PX -2.35819 -0.90604 0.13526 0.49223 1.22892 8 3PY -0.42532 0.29544 -0.39634 -0.18948 1.97435 9 3PZ -0.00030 -0.00003 -0.00005 0.00001 0.00038 10 4XX -0.14614 -0.92966 0.69954 0.08453 0.12099 11 4YY -0.15561 -0.97671 0.78635 0.15986 -0.26560 12 4ZZ -0.09365 -1.01034 0.77713 0.10874 -0.09096 13 4XY -0.04247 0.00061 0.03539 -0.16076 0.02714 14 4XZ -0.00001 0.00001 0.00000 -0.00002 0.00003 15 4YZ -0.00001 0.00000 0.00001 -0.00001 -0.00003 16 2 C 1S 0.00334 -0.18267 0.08940 -0.23951 0.21141 17 2S -0.13818 1.21797 -0.48930 1.51901 -1.19579 18 2PX 0.00701 -0.04228 0.16681 0.10598 -0.03489 19 2PY 0.03684 0.07985 -0.03669 -0.09573 0.04732 20 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 21 3S 1.03600 1.16061 -0.90151 0.11101 -0.36442 22 3PX 0.07265 0.44704 -0.49190 -0.10471 0.17459 23 3PY 0.86699 0.36603 -0.26858 -0.17225 -0.01060 24 3PZ 0.00012 0.00008 -0.00007 -0.00003 0.00002 25 4XX -0.00217 -0.65700 0.39432 -0.87405 0.92735 26 4YY 0.13078 -0.65379 0.26488 -0.97620 0.75899 27 4ZZ 0.02201 -0.69496 0.33703 -0.93888 0.81087 28 4XY -0.01563 -0.07841 0.05434 0.07263 -0.07030 29 4XZ -0.00001 -0.00001 0.00001 0.00002 0.00000 30 4YZ 0.00002 0.00000 0.00000 0.00000 -0.00002 31 3 C 1S -0.00583 -0.12656 -0.16315 -0.28443 0.01545 32 2S 0.07810 0.99499 0.96027 1.70307 -0.04749 33 2PX 0.00317 -0.04072 0.11859 -0.05819 0.16403 34 2PY 0.00860 0.03268 0.08206 -0.06864 0.06851 35 2PZ 0.00000 0.00000 0.00002 -0.00001 0.00002 36 3S -0.49728 -0.59420 1.01854 1.21016 -0.56741 37 3PX 0.05619 0.32386 -0.33937 -0.09149 0.08751 38 3PY -0.44872 -0.35428 0.16077 0.32096 -0.23448 39 3PZ -0.00005 -0.00002 0.00000 0.00003 -0.00003 40 4XX -0.01673 -0.48859 -0.65154 -0.98805 -0.08608 41 4YY -0.04395 -0.52569 -0.50036 -1.10132 0.13662 42 4ZZ -0.03354 -0.49877 -0.62490 -1.10218 0.05103 43 4XY -0.00623 0.00748 0.08386 0.00508 0.04494 44 4XZ 0.00000 0.00000 0.00001 0.00001 -0.00001 45 4YZ 0.00000 0.00000 0.00002 0.00000 0.00002 46 4 C 1S -0.00799 -0.12860 -0.30253 -0.03544 -0.19897 47 2S 0.02377 0.85338 1.94935 0.22968 1.08671 48 2PX -0.02353 -0.06056 0.01459 0.02137 0.11230 49 2PY 0.00341 0.01461 0.02559 -0.20286 -0.05542 50 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 51 3S 1.13040 0.74842 0.51861 -0.24943 0.90198 52 3PX -0.35851 -0.29021 0.16818 0.18089 -0.34759 53 3PY 0.06394 -0.04532 0.00175 0.20337 -0.13159 54 3PZ -0.00001 -0.00003 0.00002 0.00004 -0.00004 55 4XX -0.02310 -0.50390 -1.15884 -0.13398 -0.75226 56 4YY -0.03196 -0.39445 -1.15563 -0.15640 -0.84754 57 4ZZ -0.01756 -0.48859 -1.17961 -0.14105 -0.75393 58 4XY 0.01332 -0.00846 -0.01005 0.14586 0.03281 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00001 -0.00001 61 5 C 1S 0.04454 -0.14929 -0.21208 0.22411 0.09883 62 2S -0.13986 1.12861 1.29829 -1.40685 -0.54871 63 2PX 0.01959 -0.03009 0.10814 0.04973 0.09109 64 2PY -0.00644 -0.02528 -0.07455 -0.08932 -0.09215 65 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 66 3S -1.16487 -0.52484 0.92938 -0.21288 -0.73263 67 3PX 0.19661 0.38117 -0.24623 -0.26975 0.18960 68 3PY 1.09473 0.37304 -0.10366 -0.16063 -0.45764 69 3PZ 0.00016 0.00008 -0.00004 -0.00004 -0.00004 70 4XX 0.13449 -0.58281 -0.81323 0.84725 0.31469 71 4YY 0.10401 -0.61931 -0.71168 0.92225 0.47163 72 4ZZ 0.17546 -0.58466 -0.82286 0.87006 0.36820 73 4XY -0.05896 0.00247 -0.07225 -0.06472 -0.04366 74 4XZ -0.00001 0.00000 -0.00001 -0.00001 -0.00001 75 4YZ -0.00002 0.00000 0.00001 0.00000 0.00001 76 6 C 1S 0.00293 -0.19072 0.02018 0.20611 0.17459 77 2S -0.31091 1.19038 -0.06694 -1.22849 -0.88848 78 2PX -0.08558 0.01351 0.13664 -0.07508 -0.05050 79 2PY 0.13638 -0.11776 0.05752 0.00132 -0.01528 80 2PZ 0.00001 -0.00001 0.00002 -0.00001 0.00000 81 3S 0.24023 0.72421 -0.24677 -0.34908 -1.41539 82 3PX 0.95817 0.68645 -0.37261 -0.68128 0.40494 83 3PY -3.14826 -0.50243 0.01046 0.77856 2.29742 84 3PZ -0.00033 -0.00002 -0.00002 0.00005 0.00033 85 4XX 0.05681 -0.65164 0.14767 0.67912 0.66613 86 4YY 0.29798 -0.73941 -0.01965 0.91165 0.66731 87 4ZZ 0.06643 -0.71751 0.07526 0.77938 0.63030 88 4XY -0.02494 0.13486 -0.06239 -0.08095 -0.05399 89 4XZ -0.00001 0.00002 0.00000 -0.00002 0.00000 90 4YZ 0.00003 0.00001 -0.00002 0.00001 0.00000 91 7 C 1S -0.09290 -0.14112 0.11994 0.04229 -0.26556 92 2S 0.89810 0.97586 -0.74436 -0.23369 1.55669 93 2PX 0.04618 0.11131 -0.09707 -0.00639 0.11054 94 2PY 0.03180 -0.00061 0.00478 -0.02238 -0.00764 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 96 3S 0.71282 -0.68709 0.30221 0.16293 0.55215 97 3PX -1.52855 0.00076 -0.35231 0.01590 1.21407 98 3PY -0.00082 -0.71889 0.78281 0.08808 -2.29351 99 3PZ -0.00002 -0.00012 0.00010 0.00002 -0.00026 100 4XX -0.43734 -0.51966 0.42691 0.18481 -1.18518 101 4YY -0.65070 -0.72392 0.57840 0.18729 -1.25765 102 4ZZ -0.46179 -0.50917 0.41722 0.14715 -0.90898 103 4XY 0.02655 0.01946 0.00553 0.00481 -0.09559 104 4XZ 0.00000 0.00001 -0.00001 0.00000 -0.00001 105 4YZ -0.00003 -0.00004 0.00003 0.00001 -0.00008 106 8 O 1S 0.25334 0.03795 -0.02828 -0.00214 0.11560 107 2S 0.17224 0.10668 -0.09452 0.00572 0.25718 108 2PX 0.07361 0.06434 -0.05759 -0.00794 0.12987 109 2PY 0.15860 0.09216 -0.07464 -0.01648 0.18884 110 2PZ 0.00002 0.00001 -0.00001 0.00000 0.00002 111 3S -2.87562 -0.55394 0.47174 -0.00758 -1.88824 112 3PX -0.04127 -0.09479 0.14570 -0.01795 -0.46657 113 3PY -0.58589 0.00590 -0.03598 -0.06075 0.00860 114 3PZ -0.00008 0.00001 -0.00001 -0.00001 0.00001 115 4XX 0.90955 0.11914 -0.07500 -0.01281 0.34060 116 4YY 0.78360 0.18275 -0.15855 -0.04313 0.58385 117 4ZZ 0.85118 0.13821 -0.09897 0.00652 0.34073 118 4XY 0.01898 0.03389 -0.01900 -0.02469 0.03110 119 4XZ -0.00001 0.00000 0.00000 0.00000 0.00001 120 4YZ -0.00001 0.00001 -0.00001 -0.00001 0.00003 121 9 O 1S 0.28445 -0.08611 0.12155 -0.01537 -0.26438 122 2S 0.15313 -0.15466 0.19277 0.00422 -0.53761 123 2PX 0.07632 0.01780 0.00455 -0.02146 -0.03872 124 2PY -0.11298 0.00195 -0.02010 0.00427 0.05302 125 2PZ -0.00002 0.00000 -0.00001 0.00000 0.00002 126 3S -3.14265 1.33661 -1.74948 0.07842 4.12202 127 3PX -0.14265 0.18416 -0.22620 0.03709 0.60085 128 3PY 0.51440 -0.39317 0.43127 0.05945 -1.00412 129 3PZ 0.00007 -0.00007 0.00007 0.00001 -0.00018 130 4XX 0.98008 -0.23792 0.35626 -0.05215 -0.74359 131 4YY 0.94588 -0.15632 0.28348 -0.07902 -0.60460 132 4ZZ 0.97074 -0.31922 0.44752 -0.05784 -1.00051 133 4XY -0.03783 -0.12522 0.10648 0.01803 -0.22294 134 4XZ -0.00001 -0.00002 0.00002 0.00000 -0.00003 135 4YZ -0.00001 0.00003 -0.00003 0.00000 0.00007 136 10 H 1S -0.06306 -0.03031 0.01895 0.02453 -0.06333 137 2S 0.20455 -0.06162 0.06640 -0.00551 -0.09055 138 11 H 1S -0.02191 0.05519 0.07366 0.12842 -0.00632 139 2S -0.10417 -0.21490 -0.05289 -0.12931 -0.04579 140 12 H 1S -0.01436 0.12752 -0.06807 0.08447 -0.03375 141 2S 0.29180 -0.01174 -0.05515 -0.20773 0.16809 142 13 H 1S -0.05416 0.05987 0.08871 -0.07543 0.00420 143 2S -0.25300 -0.26234 -0.10942 0.25825 0.23203 144 14 H 1S -0.00885 0.08094 0.11213 0.00354 0.08923 145 2S 0.02496 -0.04998 -0.26234 -0.05815 -0.05100 146 15 N 1S -0.35900 0.01999 -0.02001 0.02248 0.08123 147 2S 0.41979 -0.04466 0.03606 0.04384 0.04719 148 2PX -0.03662 0.03493 0.00956 -0.04767 -0.02981 149 2PY 0.09938 -0.09348 0.02643 0.07617 0.01561 150 2PZ 0.00001 -0.00001 0.00000 0.00001 0.00000 151 3S 4.55094 0.13319 0.07965 -0.72921 -1.55279 152 3PX 0.64264 0.08451 -0.01412 -0.15201 -0.52493 153 3PY -0.93017 -0.20196 -0.04082 0.42685 0.49958 154 3PZ -0.00008 -0.00002 -0.00001 0.00005 0.00003 155 4XX -1.12584 0.06121 -0.06060 0.04460 0.19582 156 4YY -1.06051 0.19543 -0.07200 -0.10305 0.08083 157 4ZZ -1.14807 0.07534 -0.07774 0.07815 0.29467 158 4XY -0.01554 -0.08519 -0.00566 0.11766 0.10607 159 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00001 160 4YZ 0.00001 0.00001 0.00000 -0.00002 -0.00002 161 16 H 1S 0.10094 -0.00386 -0.00056 0.01802 -0.03049 162 2S -0.15093 0.08277 -0.00992 -0.07819 -0.11446 163 17 H 1S 0.04664 -0.01039 0.02333 -0.00670 0.03476 164 2S -0.31644 0.07017 0.00551 -0.07092 0.01011 161 162 163 164 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.33672 4.39128 4.49323 4.75531 1 1 C 1S -0.12609 -0.16864 0.10291 -0.26823 2 2S 0.85235 1.11080 -0.62065 1.33061 3 2PX -0.01128 -0.01582 -0.14144 -0.07462 4 2PY 0.20206 -0.04498 0.03261 -0.01878 5 2PZ 0.00002 -0.00001 -0.00001 -0.00001 6 3S -0.38219 0.11737 -0.93025 4.35803 7 3PX -0.26114 0.07891 1.45838 1.54703 8 3PY -2.36847 -2.01410 -2.64536 1.07767 9 3PZ -0.00032 -0.00024 -0.00019 0.00027 10 4XX -0.59490 -0.81355 0.62078 -1.19859 11 4YY -0.60191 -0.76788 0.33612 -1.29091 12 4ZZ -0.48062 -0.63756 0.39599 -0.92662 13 4XY 0.12131 -0.10696 0.00236 -0.03455 14 4XZ 0.00000 -0.00003 0.00002 -0.00003 15 4YZ 0.00000 -0.00002 0.00000 -0.00006 16 2 C 1S 0.22177 -0.10883 0.01737 0.18842 17 2S -1.29900 0.55582 0.08596 -0.94089 18 2PX 0.12021 -0.12208 0.10001 0.05942 19 2PY 0.10790 0.01464 -0.06178 0.13483 20 2PZ 0.00003 0.00000 0.00001 0.00002 21 3S -2.28132 0.00030 -2.31688 -2.96740 22 3PX 0.09325 0.51639 0.23467 -0.96222 23 3PY -0.62175 -0.32510 -1.17797 -1.02646 24 3PZ -0.00009 -0.00002 -0.00015 -0.00020 25 4XX 1.05169 -0.56624 0.09527 0.95219 26 4YY 0.92995 -0.33430 -0.08716 0.82905 27 4ZZ 0.82320 -0.40150 0.05133 0.62979 28 4XY -0.08578 0.01258 0.03003 -0.15841 29 4XZ 0.00001 -0.00001 0.00001 0.00001 30 4YZ 0.00001 0.00001 -0.00002 0.00002 31 3 C 1S -0.14504 0.24151 -0.11846 -0.16658 32 2S 0.83781 -1.37030 0.60152 0.71633 33 2PX 0.13021 -0.07695 -0.03408 0.10044 34 2PY -0.02131 0.13152 -0.11159 -0.09672 35 2PZ 0.00001 0.00001 -0.00002 0.00000 36 3S 0.98448 -1.83242 1.58753 3.21291 37 3PX -0.13939 0.31727 -0.08477 -0.83434 38 3PY 0.23662 -0.27961 0.85662 1.09724 39 3PZ 0.00003 0.00000 0.00011 0.00007 40 4XX -0.74307 1.10418 -0.52570 -0.80543 41 4YY -0.54326 1.03570 -0.51702 -0.66406 42 4ZZ -0.53087 0.89355 -0.41373 -0.55709 43 4XY -0.02537 0.13637 -0.09932 -0.11891 44 4XZ -0.00002 0.00003 -0.00002 -0.00004 45 4YZ 0.00000 0.00003 -0.00002 -0.00002 46 4 C 1S -0.05451 -0.19216 0.17570 0.15133 47 2S 0.31555 1.06967 -0.92706 -0.67006 48 2PX 0.03356 0.10925 -0.12062 -0.11459 49 2PY -0.12876 0.10850 0.04440 0.00516 50 2PZ -0.00001 0.00002 0.00000 -0.00001 51 3S 0.73281 1.77468 -1.95637 -3.15121 52 3PX -0.21055 -0.52883 0.64134 1.36435 53 3PY 0.31757 0.08757 0.23388 -0.05718 54 3PZ 0.00002 -0.00003 0.00007 0.00009 55 4XX -0.22846 -0.73857 0.67253 0.56186 56 4YY -0.28100 -0.95137 0.90180 0.80804 57 4ZZ -0.19231 -0.70323 0.62667 0.49846 58 4XY 0.11065 -0.07708 -0.03184 -0.01252 59 4XZ 0.00001 -0.00001 0.00000 0.00000 60 4YZ -0.00001 -0.00004 0.00004 0.00005 61 5 C 1S 0.23963 0.00626 -0.14939 -0.17886 62 2S -1.33978 0.08640 0.84154 0.79628 63 2PX -0.06942 0.13923 0.03209 0.05943 64 2PY -0.10583 -0.08562 0.10693 0.12024 65 2PZ -0.00002 0.00000 0.00002 0.00002 66 3S -1.91113 -0.58537 1.76167 3.30938 67 3PX 0.23956 -0.10499 -0.37886 -0.70666 68 3PY 0.88245 0.61295 -0.23919 -1.52279 69 3PZ 0.00013 0.00007 -0.00006 -0.00026 70 4XX 1.08199 -0.08770 -0.76241 -0.86158 71 4YY 0.95484 0.05889 -0.65898 -0.71740 72 4ZZ 0.89008 0.00901 -0.53487 -0.60206 73 4XY -0.09283 -0.07742 0.13340 0.13148 74 4XZ 0.00001 -0.00002 0.00000 0.00000 75 4YZ 0.00000 0.00000 -0.00001 -0.00001 76 6 C 1S -0.19142 0.18574 0.10074 0.23477 77 2S 0.98074 -1.22983 -0.56537 -1.08247 78 2PX -0.15122 -0.08214 0.04197 0.02917 79 2PY -0.07546 -0.06129 -0.00637 -0.06607 80 2PZ -0.00003 -0.00002 0.00000 -0.00001 81 3S 2.27493 0.50302 0.33066 -3.89956 82 3PX 0.15875 -0.35100 -1.10449 -0.66428 83 3PY -1.87848 -0.69626 -0.28103 2.28272 84 3PZ -0.00024 -0.00012 -0.00013 0.00026 85 4XX -0.86688 0.84594 0.56887 1.05435 86 4YY -0.72869 0.99310 0.32792 1.12087 87 4ZZ -0.67502 0.70742 0.38475 0.77090 88 4XY 0.12235 0.04129 0.06596 0.04242 89 4XZ 0.00000 0.00002 0.00003 0.00003 90 4YZ 0.00000 0.00005 0.00000 0.00006 91 7 C 1S -0.00750 -0.00123 -0.32145 0.16684 92 2S -0.29676 -0.36581 1.29170 -0.83881 93 2PX 0.01860 0.04739 0.07611 0.03029 94 2PY 0.08755 0.08231 0.14375 -0.04869 95 2PZ 0.00002 0.00002 0.00001 0.00001 96 3S -0.92111 -0.98480 -0.05949 0.15375 97 3PX 0.10646 0.21438 1.64743 -0.43000 98 3PY 2.84697 2.97750 3.53644 -0.91595 99 3PZ 0.00038 0.00039 0.00055 -0.00015 100 4XX 0.18114 0.28350 -1.28972 0.88072 101 4YY 0.10470 0.13853 -1.28828 0.76009 102 4ZZ 0.03144 0.05687 -0.97833 0.51362 103 4XY 0.04515 0.03473 -0.02507 0.00752 104 4XZ 0.00002 0.00002 -0.00002 0.00003 105 4YZ 0.00003 0.00003 -0.00004 0.00004 106 8 O 1S -0.26875 -0.29703 -0.36293 0.07434 107 2S -0.49741 -0.54453 -0.72807 0.19052 108 2PX -0.08229 -0.09014 -0.01165 -0.02303 109 2PY -0.12855 -0.13582 -0.00639 -0.05783 110 2PZ -0.00001 -0.00001 0.00001 -0.00001 111 3S 4.43075 4.85830 6.40008 -1.56270 112 3PX 0.69414 0.75904 0.87389 -0.23717 113 3PY 0.82199 0.87928 1.54202 -0.45806 114 3PZ 0.00009 0.00010 0.00016 -0.00004 115 4XX -0.84282 -0.93175 -1.13429 0.21475 116 4YY -0.81034 -0.90656 -0.79950 0.06348 117 4ZZ -0.90332 -0.99258 -1.28886 0.29271 118 4XY 0.12973 0.13447 0.26704 -0.09377 119 4XZ 0.00001 0.00001 0.00003 -0.00001 120 4YZ 0.00002 0.00002 0.00007 -0.00003 121 9 O 1S 0.18669 0.15960 0.14584 -0.04956 122 2S 0.37518 0.37092 0.21123 -0.02459 123 2PX 0.06066 0.04875 0.08574 -0.04239 124 2PY -0.06397 -0.06536 -0.09251 0.03776 125 2PZ -0.00002 -0.00002 -0.00002 0.00001 126 3S -2.99795 -2.76916 -2.35683 0.66736 127 3PX -0.53842 -0.52418 -0.50687 0.13626 128 3PY 0.49767 0.52168 0.03009 0.11572 129 3PZ 0.00010 0.00011 0.00003 0.00002 130 4XX 0.52431 0.42702 0.45875 -0.18879 131 4YY 0.55665 0.46064 0.68582 -0.30200 132 4ZZ 0.68024 0.58456 0.43271 -0.11815 133 4XY 0.08538 0.09083 -0.06502 0.06620 134 4XZ 0.00002 0.00002 0.00001 0.00000 135 4YZ -0.00002 -0.00002 0.00005 -0.00004 136 10 H 1S 0.02600 0.04468 -0.03677 0.04467 137 2S 0.09098 0.07442 0.14004 -0.04606 138 11 H 1S 0.05571 -0.06778 0.06456 0.06642 139 2S -0.06825 0.13376 0.06890 0.15199 140 12 H 1S -0.05790 0.04552 0.03669 -0.10607 141 2S 0.10609 -0.10927 -0.18944 -0.12845 142 13 H 1S -0.10898 -0.01955 0.02933 0.09586 143 2S -0.05329 -0.11208 -0.08750 0.25768 144 14 H 1S 0.01848 0.06065 -0.05397 -0.06839 145 2S -0.02325 -0.05813 0.01911 -0.14207 146 15 N 1S -0.02315 -0.04816 0.00970 -0.01846 147 2S -0.11019 0.09840 0.04864 0.15589 148 2PX 0.03382 -0.04114 -0.01779 -0.04166 149 2PY -0.05339 0.08752 0.01863 0.07848 150 2PZ -0.00001 0.00001 0.00000 0.00001 151 3S 0.87154 0.51450 -0.36546 -0.49090 152 3PX 0.39850 0.07820 0.21988 -0.32924 153 3PY -0.40823 0.04916 0.12545 0.34038 154 3PZ -0.00002 0.00002 0.00004 0.00002 155 4XX -0.01826 -0.21766 -0.02668 -0.15077 156 4YY 0.12270 -0.27682 0.00070 -0.25917 157 4ZZ -0.10660 -0.12112 0.03992 -0.01456 158 4XY -0.10161 0.09927 0.02364 0.11230 159 4XZ -0.00001 0.00000 -0.00001 0.00000 160 4YZ 0.00003 -0.00002 -0.00001 -0.00003 161 16 H 1S 0.02150 0.07171 0.09045 0.02413 162 2S 0.18518 -0.04681 0.19353 -0.24828 163 17 H 1S -0.04351 0.00556 -0.01560 0.04683 164 2S 0.04225 -0.08265 -0.02080 -0.08592 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05113 2 2S -0.05955 0.32242 3 2PX -0.00420 0.01145 0.39687 4 2PY 0.00299 -0.00885 -0.01111 0.41717 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 6 3S -0.18319 0.27943 -0.05183 0.00819 0.00000 7 3PX 0.01558 -0.03316 0.05145 0.00903 -0.00003 8 3PY -0.01309 0.02089 0.00130 0.06081 -0.00003 9 3PZ 0.00000 0.00000 -0.00002 -0.00003 0.27261 10 4XX -0.01752 -0.00258 -0.01360 -0.00268 0.00000 11 4YY -0.01751 -0.00215 0.01219 0.00374 0.00000 12 4ZZ -0.01142 -0.01526 -0.00013 -0.00034 0.00000 13 4XY 0.00003 0.00010 -0.00285 0.01362 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00229 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 16 2 C 1S 0.01719 -0.03416 -0.04200 0.06474 0.00000 17 2S -0.03406 0.05959 0.08140 -0.13164 -0.00001 18 2PX 0.04213 -0.08841 -0.07841 0.15056 0.00000 19 2PY -0.06730 0.14001 0.16165 -0.22297 -0.00004 20 2PZ -0.00001 0.00001 0.00000 -0.00004 0.19406 21 3S -0.01406 0.04925 0.11834 -0.15307 -0.00001 22 3PX 0.00455 -0.01120 -0.01442 0.06679 0.00000 23 3PY -0.01218 0.04027 0.08828 -0.07950 -0.00002 24 3PZ 0.00000 0.00000 0.00000 -0.00002 0.11829 25 4XX 0.00029 -0.00200 -0.01116 0.00051 0.00000 26 4YY -0.00409 0.00681 0.00947 0.00231 0.00000 27 4ZZ 0.00208 -0.00454 -0.00430 0.00567 0.00000 28 4XY 0.00513 -0.01017 -0.00172 0.01156 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00998 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.01232 31 3 C 1S -0.00350 0.00858 0.01114 -0.01015 0.00000 32 2S 0.00818 -0.01815 -0.02753 0.02406 0.00000 33 2PX -0.01462 0.03663 0.03732 -0.03442 0.00000 34 2PY 0.00552 -0.01121 -0.01143 0.01535 0.00001 35 2PZ 0.00000 0.00000 0.00001 0.00001 -0.04866 36 3S 0.00628 -0.02326 -0.05857 0.01681 0.00000 37 3PX -0.00725 0.01983 0.03296 -0.01566 0.00000 38 3PY -0.00323 0.00019 -0.00058 -0.00251 0.00001 39 3PZ 0.00000 0.00000 0.00001 0.00001 -0.05617 40 4XX -0.00040 0.00091 0.00324 -0.00258 0.00000 41 4YY -0.00022 0.00086 0.00051 -0.00151 0.00000 42 4ZZ -0.00006 0.00036 -0.00023 -0.00025 0.00000 43 4XY 0.00198 -0.00426 -0.00624 0.00796 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00948 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00270 46 4 C 1S -0.00307 0.00538 0.00843 -0.00124 0.00000 47 2S 0.00569 -0.01157 -0.01976 0.00291 0.00000 48 2PX -0.00788 0.01540 0.02574 -0.00088 0.00001 49 2PY -0.00162 0.00238 0.00602 -0.02849 0.00001 50 2PZ 0.00000 0.00000 0.00002 0.00001 -0.11736 51 3S 0.01853 -0.02621 -0.02926 -0.00100 0.00000 52 3PX -0.00667 0.00821 0.00140 0.00152 0.00001 53 3PY 0.00082 -0.00128 0.00021 -0.02109 0.00001 54 3PZ 0.00000 0.00000 0.00001 0.00001 -0.09066 55 4XX 0.00029 -0.00089 -0.00008 -0.00055 0.00000 56 4YY -0.00037 0.00089 0.00053 0.00035 0.00000 57 4ZZ -0.00032 0.00042 0.00004 -0.00003 0.00000 58 4XY -0.00002 0.00003 -0.00018 0.00281 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00108 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00225 61 5 C 1S -0.00396 0.00935 0.01092 0.01105 0.00000 62 2S 0.00913 -0.02052 -0.02574 -0.02660 -0.00001 63 2PX -0.01586 0.03578 0.03582 0.03330 0.00001 64 2PY -0.00502 0.01048 0.00734 0.01269 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00982 66 3S 0.01401 -0.03472 -0.08644 -0.01891 -0.00001 67 3PX -0.01335 0.02757 0.05024 0.01448 0.00001 68 3PY 0.00651 -0.00674 0.00125 -0.01931 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00081 70 4XX -0.00022 0.00071 0.00203 0.00237 0.00000 71 4YY -0.00033 0.00100 0.00069 0.00165 0.00000 72 4ZZ -0.00012 0.00040 -0.00006 0.00037 0.00000 73 4XY -0.00169 0.00347 0.00490 0.00724 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00931 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00201 76 6 C 1S 0.01682 -0.03464 -0.03500 -0.07096 -0.00001 77 2S -0.03445 0.06205 0.06687 0.14763 0.00003 78 2PX 0.04235 -0.08629 -0.06138 -0.15948 -0.00004 79 2PY 0.06566 -0.12990 -0.12599 -0.23827 -0.00007 80 2PZ 0.00001 -0.00002 -0.00004 -0.00007 0.18845 81 3S 0.00155 0.02271 0.10043 0.18212 0.00003 82 3PX -0.00991 0.01072 0.03335 -0.08808 -0.00002 83 3PY 0.00390 -0.02246 -0.08718 -0.03677 -0.00003 84 3PZ 0.00000 0.00000 -0.00002 -0.00003 0.11511 85 4XX 0.00094 -0.00343 -0.01085 -0.00136 0.00000 86 4YY -0.00447 0.00734 0.00894 -0.00383 0.00000 87 4ZZ 0.00171 -0.00400 -0.00355 -0.00521 -0.00001 88 4XY -0.00500 0.00945 -0.00078 0.01383 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00384 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01837 91 7 C 1S 0.01618 -0.03219 0.08186 0.00529 0.00001 92 2S -0.03484 0.06319 -0.17820 -0.01298 -0.00002 93 2PX -0.06716 0.13362 -0.29794 -0.02806 -0.00004 94 2PY -0.01202 0.02050 -0.05621 0.01085 -0.00002 95 2PZ -0.00001 0.00001 -0.00003 -0.00002 0.11336 96 3S 0.00635 0.00443 -0.21203 -0.01768 -0.00003 97 3PX 0.00550 -0.00042 -0.08130 0.00244 -0.00002 98 3PY 0.00304 -0.00410 -0.03723 0.06714 0.00000 99 3PZ 0.00000 0.00000 -0.00001 0.00000 0.05158 100 4XX -0.00845 0.01419 -0.01228 -0.00467 0.00000 101 4YY 0.00528 -0.01115 0.02118 0.00409 0.00000 102 4ZZ 0.00083 -0.00218 0.00263 -0.00003 0.00000 103 4XY -0.00259 0.00476 -0.01106 0.01161 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.01868 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00463 106 8 O 1S -0.00254 0.00491 -0.00896 -0.00636 0.00000 107 2S 0.00660 -0.01255 0.02691 0.00854 0.00000 108 2PX 0.02952 -0.05358 0.09297 0.02793 0.00001 109 2PY 0.00186 -0.00782 0.01464 0.00796 0.00001 110 2PZ 0.00000 0.00000 0.00001 0.00001 -0.07330 111 3S 0.00372 -0.00654 0.00910 0.06692 0.00000 112 3PX 0.02073 -0.03903 0.07653 0.03217 0.00001 113 3PY -0.00268 0.00301 -0.00611 0.01343 0.00001 114 3PZ 0.00000 0.00000 0.00001 0.00001 -0.06953 115 4XX 0.00013 0.00013 -0.00106 -0.00276 0.00000 116 4YY 0.00057 -0.00101 0.00306 -0.00309 0.00000 117 4ZZ 0.00004 -0.00018 0.00112 -0.00183 0.00000 118 4XY 0.00021 -0.00035 -0.00102 0.00064 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00153 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00093 121 9 O 1S -0.00491 0.00969 -0.02186 0.00513 0.00000 122 2S 0.01187 -0.02340 0.04891 -0.00841 0.00000 123 2PX 0.01717 -0.03580 0.06612 -0.01133 0.00001 124 2PY -0.01122 0.02605 -0.05251 0.00632 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00001 -0.04597 126 3S 0.01951 -0.03942 0.13422 -0.04907 0.00000 127 3PX 0.00950 -0.02042 0.04373 -0.01562 0.00000 128 3PY -0.00709 0.01601 -0.04378 0.01218 0.00001 129 3PZ 0.00000 0.00000 0.00000 0.00001 -0.04547 130 4XX -0.00171 0.00388 -0.01144 0.00286 0.00000 131 4YY 0.00094 -0.00167 0.00173 0.00080 0.00000 132 4ZZ 0.00005 0.00004 -0.00093 0.00082 0.00000 133 4XY 0.00041 -0.00065 0.00350 0.00018 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00411 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 136 10 H 1S -0.00817 0.01632 -0.03652 0.00559 0.00000 137 2S -0.01205 0.02373 -0.07136 0.00433 0.00000 138 11 H 1S -0.00825 0.01845 0.02142 -0.02845 0.00000 139 2S -0.01221 0.02558 0.03857 -0.04854 0.00000 140 12 H 1S 0.01165 -0.02765 -0.01291 0.04308 0.00000 141 2S 0.01721 -0.03422 0.00906 0.08774 0.00001 142 13 H 1S -0.00749 0.01549 0.01579 0.02524 0.00000 143 2S -0.01180 0.02379 0.03051 0.05337 0.00001 144 14 H 1S -0.00074 0.00079 0.00517 -0.00098 0.00000 145 2S 0.00061 -0.00141 0.00792 -0.00372 0.00000 146 15 N 1S -0.00348 0.00693 -0.00091 0.01670 0.00000 147 2S 0.00838 -0.01636 -0.00235 -0.03636 -0.00001 148 2PX -0.00131 0.00237 -0.00043 -0.00621 0.00001 149 2PY -0.01480 0.03073 0.00876 0.05920 0.00002 150 2PZ 0.00000 0.00000 0.00001 0.00002 -0.11423 151 3S 0.00639 -0.01324 0.04762 -0.11147 -0.00001 152 3PX 0.00028 0.00150 0.00516 -0.01973 0.00001 153 3PY -0.00419 0.01006 -0.01845 0.04948 0.00002 154 3PZ 0.00000 0.00000 0.00001 0.00002 -0.12517 155 4XX 0.00169 -0.00303 -0.00371 -0.00498 0.00000 156 4YY -0.00194 0.00413 0.00275 0.01064 0.00000 157 4ZZ -0.00005 0.00010 -0.00104 0.00079 0.00000 158 4XY -0.00107 0.00221 0.00143 0.00419 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00182 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00646 161 16 H 1S 0.00559 -0.01073 -0.00555 -0.01970 0.00000 162 2S 0.00354 -0.00612 -0.00950 -0.02163 0.00000 163 17 H 1S -0.00882 0.01814 0.00978 0.03637 0.00001 164 2S -0.01066 0.02143 0.01710 0.05587 0.00001 6 7 8 9 10 6 3S 0.38232 7 3PX -0.07811 0.08260 8 3PY 0.01345 -0.00709 0.06026 9 3PZ 0.00000 -0.00002 -0.00002 0.19336 10 4XX -0.00121 0.00219 -0.00073 0.00000 0.00142 11 4YY -0.00435 -0.00080 -0.00020 0.00000 -0.00071 12 4ZZ -0.01149 0.00130 -0.00097 0.00000 0.00017 13 4XY -0.00217 0.00188 0.00055 0.00000 0.00004 14 4XZ 0.00000 0.00000 0.00000 0.00186 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00040 0.00000 16 2 C 1S 0.00287 0.00767 0.01058 0.00000 0.00024 17 2S 0.02795 0.00869 -0.02521 0.00000 -0.00138 18 2PX -0.05895 0.06131 0.02390 0.00000 0.01264 19 2PY 0.10104 0.02047 0.00021 -0.00001 0.00102 20 2PZ 0.00001 -0.00001 -0.00002 0.12126 0.00000 21 3S 0.03486 -0.03288 -0.00137 0.00000 -0.00529 22 3PX 0.03267 -0.00027 -0.00376 -0.00001 0.00294 23 3PY 0.00382 -0.00280 0.02891 -0.00001 -0.00125 24 3PZ 0.00001 -0.00001 -0.00001 0.07309 0.00000 25 4XX -0.00194 0.00077 0.00075 0.00000 0.00067 26 4YY 0.00444 -0.00216 0.00023 0.00000 -0.00082 27 4ZZ -0.00223 -0.00042 0.00080 0.00000 0.00012 28 4XY -0.01124 0.00022 0.00152 0.00000 -0.00022 29 4XZ 0.00000 0.00000 0.00000 -0.00775 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00862 0.00000 31 3 C 1S -0.00189 -0.01586 -0.00066 0.00000 -0.00180 32 2S -0.01273 0.01797 0.00848 0.00000 0.00391 33 2PX 0.03588 -0.04654 -0.00127 0.00000 -0.00992 34 2PY -0.06368 -0.00411 0.05687 0.00001 0.00036 35 2PZ -0.00001 0.00000 0.00001 -0.05593 0.00000 36 3S -0.03519 0.03670 0.01286 0.00001 0.00473 37 3PX 0.03579 -0.02253 -0.00128 0.00000 -0.00400 38 3PY -0.00890 0.00199 0.00656 0.00001 -0.00032 39 3PZ 0.00000 0.00000 0.00001 -0.05457 0.00000 40 4XX 0.00118 0.00198 -0.00071 0.00000 0.00013 41 4YY -0.00009 -0.00256 -0.00139 0.00000 -0.00038 42 4ZZ 0.00082 -0.00103 0.00004 0.00000 -0.00014 43 4XY -0.00468 -0.00117 0.00277 0.00000 -0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00631 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00225 0.00000 46 4 C 1S 0.02249 0.01916 -0.00477 0.00000 0.00032 47 2S -0.03459 -0.02760 0.00704 0.00000 -0.00104 48 2PX 0.06555 0.01828 -0.00070 0.00001 0.00085 49 2PY 0.00953 -0.01191 -0.05007 0.00000 0.00071 50 2PZ 0.00000 0.00001 0.00000 -0.09339 0.00000 51 3S -0.04567 -0.03976 0.00826 0.00000 -0.00107 52 3PX 0.01782 0.00814 0.00038 0.00001 -0.00019 53 3PY 0.00651 -0.00465 -0.01716 0.00001 0.00063 54 3PZ 0.00000 0.00001 0.00001 -0.07031 0.00000 55 4XX -0.00053 0.00298 -0.00068 0.00000 0.00053 56 4YY 0.00174 -0.00121 0.00055 0.00000 -0.00027 57 4ZZ 0.00134 0.00059 -0.00027 0.00000 -0.00002 58 4XY 0.00022 0.00078 0.00343 0.00000 0.00005 59 4XZ 0.00000 0.00000 0.00000 -0.00043 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00245 0.00000 61 5 C 1S 0.00314 -0.00874 0.00688 0.00000 -0.00145 62 2S -0.02216 0.00718 -0.01771 0.00000 0.00327 63 2PX 0.05681 -0.05112 0.02820 0.00000 -0.00879 64 2PY 0.06117 0.01682 0.05101 0.00001 -0.00110 65 2PZ 0.00001 0.00000 0.00001 0.00962 0.00000 66 3S -0.02429 0.02319 -0.02103 0.00000 0.00439 67 3PX 0.02765 -0.01984 0.00726 0.00000 -0.00401 68 3PY 0.00597 -0.00415 0.00663 0.00000 -0.00011 69 3PZ 0.00000 0.00000 0.00000 0.00450 0.00000 70 4XX -0.00002 0.00180 -0.00058 0.00000 0.00016 71 4YY 0.00106 -0.00192 0.00309 0.00000 -0.00037 72 4ZZ 0.00104 -0.00059 0.00016 0.00000 -0.00011 73 4XY 0.00457 0.00244 0.00327 0.00000 -0.00020 74 4XZ 0.00000 0.00000 0.00000 -0.00669 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00173 0.00000 76 6 C 1S 0.02127 0.02268 0.00233 0.00000 0.00060 77 2S -0.00046 -0.00561 0.01214 0.00000 -0.00216 78 2PX -0.07031 0.07165 -0.04802 -0.00001 0.01197 79 2PY -0.12259 -0.05733 -0.03168 -0.00003 0.00376 80 2PZ -0.00002 -0.00002 -0.00002 0.13038 0.00000 81 3S -0.02119 0.00957 -0.01444 0.00000 -0.00363 82 3PX 0.01099 -0.01052 -0.00534 -0.00001 0.00136 83 3PY 0.00604 0.01132 0.01152 -0.00001 0.00478 84 3PZ 0.00001 -0.00001 -0.00001 0.08229 0.00000 85 4XX -0.00198 0.00092 -0.00249 0.00000 0.00069 86 4YY 0.00527 -0.00290 0.00207 0.00000 -0.00061 87 4ZZ -0.00043 0.00160 -0.00053 0.00000 0.00018 88 4XY 0.01332 0.00315 0.00409 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00205 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.01376 0.00000 91 7 C 1S -0.00894 -0.00383 0.01760 0.00000 -0.00744 92 2S 0.04939 -0.01028 -0.03188 0.00000 0.01425 93 2PX 0.11626 -0.01262 0.03397 0.00000 0.00861 94 2PY 0.07946 -0.06712 0.07989 0.00000 0.00268 95 2PZ 0.00001 0.00000 0.00000 0.05773 0.00000 96 3S -0.00765 0.03545 -0.02467 -0.00001 0.01453 97 3PX -0.06414 0.05392 0.00757 0.00000 0.00588 98 3PY 0.01380 0.00419 -0.01930 -0.00001 0.00148 99 3PZ 0.00000 0.00001 -0.00001 0.02532 0.00000 100 4XX 0.02807 -0.01128 -0.00007 0.00000 -0.00014 101 4YY -0.02594 0.00950 0.00434 0.00000 -0.00031 102 4ZZ 0.00090 -0.00036 0.00169 0.00000 -0.00060 103 4XY 0.01352 -0.00243 -0.00769 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.01413 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00472 0.00000 106 8 O 1S 0.01060 0.01540 -0.01100 0.00000 -0.00064 107 2S -0.02786 -0.02658 0.00821 0.00000 0.00122 108 2PX -0.29306 0.15371 0.01518 0.00002 0.00331 109 2PY 0.06541 0.00691 -0.13421 -0.00001 0.00083 110 2PZ -0.00002 0.00003 -0.00003 -0.08493 0.00000 111 3S -0.01724 -0.03585 0.03643 0.00000 0.00008 112 3PX -0.19588 0.09873 0.01884 0.00002 0.00113 113 3PY 0.05610 -0.00031 -0.07687 0.00000 0.00021 114 3PZ -0.00001 0.00002 -0.00002 -0.07076 0.00000 115 4XX -0.00745 0.00433 0.00173 0.00000 0.00014 116 4YY 0.00419 -0.00045 -0.00746 0.00000 0.00011 117 4ZZ 0.00031 -0.00003 0.00162 0.00000 -0.00008 118 4XY -0.00868 0.00586 -0.00230 0.00000 0.00040 119 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 121 9 O 1S 0.03158 -0.01636 -0.00913 0.00000 -0.00035 122 2S -0.05623 0.03398 0.02953 0.00001 0.00050 123 2PX -0.09485 0.04969 -0.00333 0.00001 0.00248 124 2PY 0.01639 0.06820 -0.06317 0.00000 -0.00490 125 2PZ 0.00001 0.00003 0.00003 -0.03830 0.00000 126 3S -0.14868 0.08528 0.04039 0.00001 -0.00259 127 3PX -0.04882 0.02173 0.00070 0.00000 0.00061 128 3PY 0.02643 0.03593 -0.04443 0.00000 -0.00281 129 3PZ 0.00001 0.00002 0.00002 -0.03488 0.00000 130 4XX 0.00827 -0.00321 0.00148 0.00000 0.00017 131 4YY 0.00171 -0.00438 -0.00018 0.00000 0.00044 132 4ZZ 0.00164 -0.00011 -0.00135 0.00000 -0.00009 133 4XY 0.00177 -0.00254 0.00078 0.00000 -0.00035 134 4XZ 0.00000 0.00000 0.00000 0.00277 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 136 10 H 1S 0.05109 -0.03586 0.01672 0.00000 -0.00006 137 2S 0.07377 -0.03793 -0.00191 0.00000 0.00088 138 11 H 1S 0.04208 -0.00525 -0.03096 0.00000 -0.00204 139 2S 0.03920 -0.00719 -0.03592 -0.00001 -0.00285 140 12 H 1S -0.03909 -0.02242 -0.00795 0.00000 -0.00565 141 2S -0.06063 -0.01522 0.02146 0.00000 -0.00540 142 13 H 1S 0.04440 -0.00081 0.03657 0.00000 -0.00271 143 2S 0.04420 0.00307 0.04624 0.00001 -0.00375 144 14 H 1S 0.02027 0.00750 -0.00027 0.00000 0.00155 145 2S 0.01908 0.01967 -0.00329 0.00000 0.00311 146 15 N 1S 0.02024 0.02519 0.00199 0.00000 0.00062 147 2S -0.04021 -0.04765 -0.00458 -0.00001 -0.00112 148 2PX 0.00948 -0.01348 0.03398 0.00001 -0.00286 149 2PY 0.08352 0.06723 0.02117 0.00002 0.00329 150 2PZ 0.00002 0.00002 0.00002 -0.10349 0.00000 151 3S -0.05794 -0.07950 -0.00939 -0.00001 -0.00313 152 3PX 0.00168 -0.00380 0.00830 0.00001 -0.00195 153 3PY 0.04072 0.03896 0.01179 0.00002 0.00293 154 3PZ 0.00001 0.00002 0.00002 -0.10771 0.00000 155 4XX -0.00266 0.00128 -0.00241 0.00000 0.00045 156 4YY 0.00362 -0.00058 0.00266 0.00000 -0.00032 157 4ZZ 0.00161 0.00247 -0.00014 0.00000 0.00010 158 4XY 0.00394 0.00118 0.00183 0.00000 -0.00016 159 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00457 0.00000 161 16 H 1S -0.02036 0.00200 -0.02614 0.00000 0.00183 162 2S -0.00252 0.01919 -0.02611 0.00000 0.00133 163 17 H 1S 0.03835 0.01295 0.02390 0.00000 -0.00044 164 2S 0.03517 0.01246 0.02061 0.00000 -0.00139 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00020 0.00085 13 4XY 0.00005 -0.00002 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00067 16 2 C 1S -0.00423 0.00186 0.00501 0.00000 0.00000 17 2S 0.00648 -0.00427 -0.00990 0.00000 0.00000 18 2PX -0.00862 0.00283 -0.00052 0.00000 0.00000 19 2PY -0.00610 -0.00502 -0.00943 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00454 -0.01036 21 3S 0.00832 -0.00327 -0.01129 0.00000 0.00000 22 3PX -0.00200 0.00024 0.00023 0.00000 0.00000 23 3PY -0.00114 -0.00133 -0.00357 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00261 -0.00741 25 4XX -0.00049 0.00006 0.00002 0.00000 0.00000 26 4YY 0.00072 -0.00028 0.00023 0.00000 0.00000 27 4ZZ -0.00032 0.00029 0.00040 0.00000 0.00000 28 4XY 0.00060 0.00036 0.00033 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00016 -0.00037 30 4YZ 0.00000 0.00000 0.00000 0.00011 0.00001 31 3 C 1S 0.00107 0.00002 0.00098 0.00000 0.00000 32 2S -0.00208 0.00020 -0.00186 0.00000 0.00000 33 2PX 0.00383 0.00013 0.00587 0.00000 0.00000 34 2PY 0.00047 0.00010 -0.00081 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00445 -0.01060 36 3S -0.00417 0.00087 -0.00080 0.00000 0.00000 37 3PX 0.00218 -0.00035 0.00068 0.00000 0.00000 38 3PY 0.00024 0.00002 -0.00055 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00294 -0.00756 40 4XX 0.00011 -0.00010 -0.00034 0.00000 0.00000 41 4YY 0.00011 0.00002 0.00024 0.00000 0.00000 42 4ZZ 0.00005 0.00002 0.00012 0.00000 0.00000 43 4XY 0.00023 0.00014 0.00029 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00037 45 4YZ 0.00000 0.00000 0.00000 0.00011 0.00002 46 4 C 1S -0.00020 -0.00031 -0.00011 0.00000 0.00000 47 2S 0.00063 0.00042 0.00023 0.00000 0.00000 48 2PX -0.00031 -0.00033 0.00008 0.00000 0.00000 49 2PY -0.00088 -0.00029 -0.00271 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00303 -0.00002 51 3S 0.00182 0.00083 -0.00046 0.00000 0.00000 52 3PX -0.00020 -0.00011 0.00063 0.00000 0.00000 53 3PY -0.00061 0.00002 -0.00236 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00158 -0.00014 55 4XX -0.00025 -0.00002 0.00001 0.00000 0.00000 56 4YY 0.00009 0.00000 -0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00001 0.00000 0.00000 58 4XY -0.00001 -0.00001 -0.00017 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00014 0.00001 60 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00067 61 5 C 1S 0.00089 -0.00007 -0.00109 0.00000 0.00000 62 2S -0.00164 0.00033 0.00212 0.00000 0.00000 63 2PX 0.00350 -0.00057 -0.00666 0.00000 0.00000 64 2PY 0.00051 0.00005 -0.00103 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00212 0.00991 66 3S -0.00381 0.00131 0.00384 0.00000 0.00000 67 3PX 0.00232 -0.00092 -0.00196 0.00000 0.00000 68 3PY 0.00079 0.00027 -0.00159 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00108 0.00753 70 4XX 0.00008 -0.00008 0.00035 0.00000 0.00000 71 4YY 0.00014 -0.00001 -0.00025 0.00000 0.00000 72 4ZZ 0.00003 0.00001 -0.00012 0.00000 0.00000 73 4XY 0.00009 -0.00014 0.00019 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00037 75 4YZ 0.00000 0.00000 0.00000 -0.00011 0.00005 76 6 C 1S -0.00425 0.00172 -0.00450 0.00000 0.00000 77 2S 0.00724 -0.00425 0.00941 0.00000 0.00000 78 2PX -0.00867 0.00339 0.00198 0.00000 0.00000 79 2PY -0.00099 0.00587 -0.00925 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00315 0.01087 81 3S 0.00778 -0.00226 0.01032 0.00000 0.00000 82 3PX -0.00106 -0.00043 -0.00267 0.00000 0.00000 83 3PY -0.00498 0.00118 -0.00094 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00156 0.00629 85 4XX -0.00051 0.00012 0.00020 0.00000 0.00000 86 4YY 0.00037 -0.00026 -0.00049 0.00000 0.00000 87 4ZZ -0.00041 0.00026 -0.00031 0.00000 0.00000 88 4XY -0.00019 -0.00040 0.00050 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00030 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00016 91 7 C 1S 0.00280 0.00156 -0.00117 0.00000 0.00000 92 2S -0.00748 -0.00409 0.00263 0.00000 0.00000 93 2PX -0.01116 -0.00603 0.00222 0.00000 0.00000 94 2PY -0.00362 -0.00154 -0.00594 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00726 -0.00100 96 3S -0.01024 -0.00127 0.00286 0.00000 0.00000 97 3PX -0.00391 -0.00042 0.00317 0.00000 0.00000 98 3PY -0.00067 -0.00001 0.00154 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00390 -0.00057 100 4XX -0.00046 -0.00054 -0.00039 0.00000 0.00000 101 4YY 0.00079 0.00046 0.00014 0.00000 0.00000 102 4ZZ 0.00012 0.00018 -0.00016 0.00000 0.00000 103 4XY -0.00013 -0.00014 0.00052 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00045 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00031 0.00027 106 8 O 1S -0.00045 -0.00035 -0.00083 0.00000 0.00000 107 2S 0.00096 0.00086 0.00108 0.00000 0.00000 108 2PX 0.00324 0.00132 0.00948 0.00000 0.00000 109 2PY 0.00213 0.00047 0.00176 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00968 -0.00284 111 3S 0.00091 0.00067 0.00114 0.00000 0.00000 112 3PX 0.00283 0.00104 0.00597 0.00000 0.00000 113 3PY 0.00093 -0.00002 0.00073 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00615 -0.00202 115 4XX -0.00007 -0.00003 0.00023 0.00000 0.00000 116 4YY 0.00009 0.00004 -0.00009 0.00000 0.00000 117 4ZZ -0.00004 0.00002 -0.00014 0.00000 0.00000 118 4XY -0.00004 -0.00003 0.00046 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00026 -0.00010 120 4YZ 0.00000 0.00000 0.00000 -0.00058 -0.00013 121 9 O 1S -0.00102 -0.00048 0.00093 0.00000 0.00000 122 2S 0.00208 0.00096 -0.00192 0.00000 0.00000 123 2PX 0.00160 0.00076 -0.00467 0.00000 0.00000 124 2PY 0.00096 0.00018 0.00158 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00460 0.00203 126 3S 0.00534 0.00187 -0.00240 0.00000 0.00000 127 3PX 0.00127 0.00055 -0.00318 0.00000 0.00000 128 3PY 0.00033 0.00013 0.00049 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00281 0.00170 130 4XX -0.00035 -0.00014 0.00023 0.00000 0.00000 131 4YY -0.00010 -0.00001 -0.00006 0.00000 0.00000 132 4ZZ -0.00003 0.00002 0.00000 0.00000 0.00000 133 4XY 0.00013 0.00007 0.00015 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00036 -0.00006 136 10 H 1S -0.00117 -0.00048 0.00168 0.00000 0.00000 137 2S -0.00238 -0.00084 0.00054 0.00000 0.00000 138 11 H 1S -0.00007 -0.00020 0.00089 0.00000 0.00000 139 2S 0.00036 -0.00042 0.00042 0.00000 0.00000 140 12 H 1S 0.00915 0.00028 0.00214 0.00000 0.00000 141 2S 0.00726 0.00095 0.00444 0.00000 0.00000 142 13 H 1S 0.00112 -0.00031 -0.00125 0.00000 0.00000 143 2S 0.00169 -0.00060 -0.00071 0.00000 0.00000 144 14 H 1S -0.00065 -0.00004 0.00007 0.00000 0.00000 145 2S -0.00156 -0.00011 -0.00014 0.00000 0.00000 146 15 N 1S -0.00137 -0.00027 0.00098 0.00000 0.00000 147 2S 0.00232 0.00065 -0.00200 0.00000 0.00000 148 2PX 0.00283 -0.00005 -0.00169 0.00000 0.00000 149 2PY -0.00702 -0.00074 0.00331 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00228 0.00436 151 3S 0.00416 0.00057 -0.00602 0.00000 0.00000 152 3PX 0.00190 0.00003 -0.00139 0.00000 0.00000 153 3PY -0.00443 -0.00025 0.00318 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00146 0.00231 155 4XX -0.00033 0.00013 0.00005 0.00000 0.00000 156 4YY 0.00029 -0.00020 0.00030 0.00000 0.00000 157 4ZZ -0.00019 0.00001 0.00007 0.00000 0.00000 158 4XY -0.00009 -0.00005 -0.00004 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00006 0.00023 160 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00033 161 16 H 1S -0.00136 0.00048 0.00022 0.00000 0.00000 162 2S -0.00115 0.00039 0.00031 0.00000 0.00000 163 17 H 1S -0.00127 -0.00049 0.00078 0.00000 0.00000 164 2S 0.00003 -0.00076 0.00125 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05333 17 2S -0.06455 0.33205 18 2PX 0.00035 0.00624 0.43602 19 2PY 0.00351 -0.00372 0.01050 0.42652 20 2PZ 0.00000 0.00000 0.00001 0.00002 0.31301 21 3S -0.17808 0.27550 -0.08014 0.02825 0.00000 22 3PX -0.00237 -0.00374 0.10761 -0.01099 -0.00001 23 3PY 0.00145 -0.02284 -0.01880 0.17088 -0.00001 24 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.20479 25 4XX -0.01768 -0.00169 0.01113 -0.00165 0.00000 26 4YY -0.01963 0.00093 -0.01785 -0.00381 0.00000 27 4ZZ -0.01111 -0.01633 0.00106 0.00003 0.00000 28 4XY -0.00228 0.00398 -0.00026 -0.02063 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00480 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00603 31 3 C 1S 0.01750 -0.03594 -0.08159 -0.00174 -0.00001 32 2S -0.03575 0.06342 0.16361 0.00119 0.00001 33 2PX 0.08093 -0.16970 -0.32088 -0.00331 -0.00004 34 2PY -0.00002 -0.00540 -0.00811 0.01860 -0.00003 35 2PZ 0.00001 -0.00001 -0.00004 -0.00003 0.22952 36 3S 0.01098 0.01248 0.17072 0.02285 0.00002 37 3PX 0.00720 -0.03198 -0.10846 0.00619 -0.00002 38 3PY 0.00565 0.00044 -0.01145 0.00952 -0.00002 39 3PZ 0.00000 0.00000 -0.00002 -0.00002 0.15418 40 4XX -0.00657 0.01173 0.00693 0.00080 0.00000 41 4YY 0.00326 -0.00789 -0.01254 -0.00043 0.00000 42 4ZZ 0.00186 -0.00430 -0.00693 -0.00063 0.00000 43 4XY -0.00032 0.00022 -0.00181 -0.01375 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01171 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 46 4 C 1S -0.00333 0.00934 0.01410 0.00704 0.00000 47 2S 0.00944 -0.02277 -0.03728 -0.01741 0.00000 48 2PX -0.01158 0.03026 0.03807 0.01040 0.00000 49 2PY -0.00833 0.02464 0.03486 0.01516 0.00000 50 2PZ 0.00000 0.00001 0.00001 0.00000 0.00117 51 3S -0.01028 -0.00142 -0.03830 -0.04198 -0.00001 52 3PX 0.00843 -0.00524 -0.00296 0.00070 0.00000 53 3PY -0.00791 0.01894 0.03609 0.02530 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00999 55 4XX -0.00190 0.00455 0.01000 0.00179 0.00000 56 4YY 0.00094 -0.00200 -0.00325 0.00010 0.00000 57 4ZZ 0.00020 -0.00006 -0.00038 -0.00023 0.00000 58 4XY -0.00135 0.00272 0.00723 0.00152 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00263 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01192 61 5 C 1S -0.00326 0.00565 0.00523 0.00706 0.00000 62 2S 0.00548 -0.01154 -0.01041 -0.01520 0.00000 63 2PX -0.00312 0.00672 -0.01710 0.02549 0.00001 64 2PY -0.00807 0.01742 0.02332 0.01429 0.00002 65 2PZ 0.00000 0.00000 0.00001 0.00002 -0.12976 66 3S 0.02847 -0.04195 -0.02591 -0.06324 -0.00001 67 3PX -0.00490 0.00640 -0.01418 0.02729 0.00001 68 3PY -0.01614 0.02376 0.01215 0.01199 0.00002 69 3PZ 0.00000 0.00000 0.00001 0.00002 -0.11195 70 4XX -0.00019 0.00051 0.00217 -0.00088 0.00000 71 4YY 0.00016 -0.00063 -0.00199 0.00105 0.00000 72 4ZZ -0.00038 0.00044 0.00023 0.00005 0.00000 73 4XY 0.00011 -0.00046 0.00099 -0.00017 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00046 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00141 76 6 C 1S -0.00367 0.00944 -0.00374 0.01631 0.00000 77 2S 0.00986 -0.02171 0.00976 -0.04001 0.00000 78 2PX -0.00357 0.00960 0.00233 0.01383 0.00000 79 2PY -0.01313 0.03295 -0.00907 0.04624 0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.02743 81 3S -0.00122 -0.01922 0.00153 -0.09856 -0.00001 82 3PX -0.01206 0.02164 -0.01763 0.08301 0.00001 83 3PY 0.01240 -0.01033 0.03900 -0.00607 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00001 -0.02327 85 4XX 0.00120 -0.00213 0.00269 -0.00570 0.00000 86 4YY -0.00173 0.00361 -0.00428 0.01049 0.00000 87 4ZZ 0.00015 0.00000 -0.00005 -0.00025 0.00000 88 4XY 0.00091 -0.00205 0.00253 -0.00462 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00835 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00660 91 7 C 1S -0.00447 0.00812 -0.01408 0.00929 0.00000 92 2S 0.01043 -0.02063 0.03473 -0.01981 0.00000 93 2PX 0.01503 -0.03212 0.04773 -0.02421 0.00000 94 2PY -0.00050 0.00049 0.00268 -0.01026 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.01766 96 3S 0.01794 -0.02675 0.10414 -0.03842 0.00000 97 3PX 0.01221 -0.01995 0.05879 -0.01301 0.00000 98 3PY 0.00240 -0.00529 0.06317 -0.04797 0.00000 99 3PZ 0.00000 0.00000 0.00001 -0.00001 0.00448 100 4XX -0.00121 0.00259 -0.00493 0.00245 0.00000 101 4YY 0.00006 -0.00008 0.00048 0.00197 0.00000 102 4ZZ -0.00013 0.00009 0.00023 0.00012 0.00000 103 4XY 0.00173 -0.00338 0.00603 -0.00863 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.01008 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00226 106 8 O 1S -0.00121 0.00321 -0.00543 -0.00226 0.00000 107 2S 0.00304 -0.00725 0.00796 0.01193 0.00000 108 2PX 0.01294 -0.02790 0.04017 0.01257 0.00001 109 2PY -0.00418 0.01264 -0.01402 -0.02148 0.00000 110 2PZ 0.00000 0.00000 0.00001 0.00000 -0.06339 111 3S 0.00403 -0.01128 0.05113 -0.01891 0.00000 112 3PX 0.00764 -0.01764 0.02965 0.00489 0.00001 113 3PY -0.00226 0.00736 -0.00358 -0.02076 0.00000 114 3PZ 0.00000 0.00000 0.00001 0.00000 -0.04803 115 4XX 0.00041 -0.00085 -0.00067 0.00124 0.00000 116 4YY -0.00030 0.00105 -0.00323 0.00182 0.00000 117 4ZZ 0.00020 -0.00034 -0.00085 0.00223 0.00000 118 4XY 0.00085 -0.00172 0.00295 0.00035 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00271 121 9 O 1S 0.00133 -0.00326 0.00605 -0.00739 0.00000 122 2S -0.00353 0.00773 -0.00880 0.01518 0.00000 123 2PX -0.00694 0.01669 -0.01981 0.02189 0.00000 124 2PY 0.00251 -0.00266 0.00990 -0.01956 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02835 126 3S -0.00523 0.01415 -0.05937 0.05888 0.00000 127 3PX -0.00467 0.01172 -0.02425 0.01620 0.00000 128 3PY 0.00110 -0.00094 0.01460 -0.02029 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02329 130 4XX 0.00080 -0.00196 0.00456 -0.00375 0.00000 131 4YY -0.00044 0.00052 0.00087 -0.00022 0.00000 132 4ZZ -0.00025 0.00016 0.00171 -0.00047 0.00000 133 4XY -0.00019 0.00016 -0.00015 0.00050 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00145 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00136 136 10 H 1S 0.00338 -0.00831 0.01067 -0.01146 0.00000 137 2S 0.00296 -0.00603 0.01334 -0.02146 0.00000 138 11 H 1S 0.01335 -0.02859 -0.04120 0.01860 0.00000 139 2S 0.01802 -0.03304 -0.07674 0.03838 0.00000 140 12 H 1S -0.06112 0.11639 -0.13847 -0.23421 -0.00004 141 2S -0.01251 0.02315 -0.11249 -0.18438 -0.00003 142 13 H 1S -0.00131 0.00276 0.00026 0.00721 0.00000 143 2S 0.00194 -0.00285 0.00089 0.00331 0.00000 144 14 H 1S -0.00834 0.01985 0.03481 0.00370 0.00000 145 2S -0.01461 0.03186 0.06760 0.01545 0.00001 146 15 N 1S 0.00183 -0.00378 0.00371 -0.00990 0.00000 147 2S -0.00333 0.00713 -0.00700 0.01850 0.00000 148 2PX -0.00177 0.00478 -0.00358 0.01050 0.00000 149 2PY 0.00750 -0.01770 0.01486 -0.03254 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00613 151 3S -0.01674 0.03098 -0.04021 0.09412 0.00001 152 3PX -0.00418 0.00787 -0.01330 0.01495 0.00000 153 3PY 0.00832 -0.01813 0.01848 -0.04393 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00796 155 4XX -0.00004 0.00011 0.00061 -0.00038 0.00000 156 4YY 0.00083 -0.00175 0.00098 -0.00344 0.00000 157 4ZZ 0.00023 -0.00053 0.00027 -0.00123 0.00000 158 4XY 0.00030 -0.00070 0.00008 -0.00104 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00183 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 161 16 H 1S -0.00093 0.00161 -0.00047 0.00177 0.00000 162 2S -0.00216 0.00459 -0.00340 0.00060 0.00000 163 17 H 1S 0.00322 -0.00747 0.00506 -0.01338 0.00000 164 2S 0.00365 -0.00840 0.00369 -0.02077 0.00000 21 22 23 24 25 21 3S 0.30054 22 3PX -0.01633 0.05084 23 3PY 0.01599 -0.02156 0.09827 24 3PZ 0.00000 -0.00001 -0.00001 0.13583 25 4XX -0.00386 0.00150 -0.00092 0.00000 0.00093 26 4YY 0.00527 -0.00339 -0.00024 0.00000 -0.00052 27 4ZZ -0.01258 0.00075 0.00073 0.00000 0.00019 28 4XY 0.00414 0.00012 -0.00697 0.00000 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00324 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00359 0.00000 31 3 C 1S 0.01419 -0.00878 0.00637 0.00000 -0.00636 32 2S 0.01199 0.03304 0.00074 0.00000 0.01123 33 2PX -0.08484 -0.07612 0.03326 -0.00001 -0.00418 34 2PY 0.05021 -0.01574 0.03623 -0.00002 0.00103 35 2PZ 0.00000 -0.00002 -0.00001 0.15031 0.00000 36 3S -0.05110 0.01463 0.00957 0.00000 0.01128 37 3PX 0.00558 -0.01516 0.01035 -0.00001 -0.00185 38 3PY 0.01303 -0.00384 0.00323 -0.00001 -0.00060 39 3PZ 0.00000 -0.00001 -0.00001 0.10213 0.00000 40 4XX 0.00931 0.00210 -0.00138 0.00000 -0.00006 41 4YY -0.00642 -0.00359 0.00116 0.00000 -0.00007 42 4ZZ -0.00158 -0.00130 -0.00025 0.00000 -0.00047 43 4XY 0.00276 -0.00005 -0.00451 0.00000 -0.00004 44 4XZ 0.00000 0.00000 0.00000 -0.00777 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00015 0.00000 46 4 C 1S -0.01100 0.00287 -0.00880 0.00000 -0.00052 47 2S -0.00115 -0.01378 0.00729 0.00000 0.00120 48 2PX 0.04945 0.03735 -0.01651 0.00000 -0.00318 49 2PY -0.02843 0.00623 -0.01931 0.00000 -0.00439 50 2PZ 0.00000 0.00000 0.00000 -0.00953 0.00000 51 3S 0.03110 -0.01124 -0.00066 0.00000 0.00033 52 3PX -0.00030 0.00407 -0.00503 0.00000 -0.00084 53 3PY 0.00174 0.00862 -0.00212 0.00000 -0.00064 54 3PZ 0.00000 0.00000 0.00000 -0.01252 0.00000 55 4XX 0.00335 0.00380 -0.00104 0.00000 0.00001 56 4YY -0.00231 -0.00163 0.00088 0.00000 0.00018 57 4ZZ -0.00039 0.00002 -0.00048 0.00000 -0.00010 58 4XY 0.00382 0.00158 0.00144 0.00000 0.00035 59 4XZ 0.00000 0.00000 0.00000 -0.00132 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00844 0.00000 61 5 C 1S 0.02314 0.00660 0.01131 0.00000 -0.00015 62 2S -0.03229 -0.00789 -0.01636 0.00000 0.00032 63 2PX 0.02090 -0.01760 0.02406 0.00001 -0.00228 64 2PY 0.05878 0.01243 0.00753 0.00002 0.00135 65 2PZ 0.00001 0.00001 0.00002 -0.10357 0.00000 66 3S -0.07596 -0.01499 -0.04011 -0.00001 0.00228 67 3PX 0.01226 -0.00575 0.01860 0.00001 -0.00221 68 3PY 0.03839 0.00477 0.00252 0.00001 0.00039 69 3PZ 0.00001 0.00001 0.00001 -0.08592 0.00000 70 4XX 0.00053 0.00184 -0.00117 0.00000 -0.00009 71 4YY 0.00129 -0.00168 0.00197 0.00000 0.00008 72 4ZZ 0.00097 0.00030 0.00024 0.00000 -0.00001 73 4XY -0.00026 0.00069 0.00029 0.00000 -0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00074 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00057 0.00000 76 6 C 1S -0.00869 -0.01453 -0.00358 0.00000 0.00118 77 2S -0.01189 0.01862 -0.00973 0.00000 -0.00195 78 2PX -0.02159 0.00126 -0.02134 0.00000 0.00268 79 2PY 0.07529 -0.03044 0.02511 0.00001 0.00465 80 2PZ 0.00001 0.00000 0.00001 -0.03518 0.00000 81 3S -0.03031 0.02782 -0.04105 0.00000 -0.00434 82 3PX 0.03968 -0.00387 0.03802 0.00001 -0.00107 83 3PY -0.01629 0.00310 -0.00609 0.00000 0.00350 84 3PZ 0.00000 0.00000 0.00001 -0.02502 0.00000 85 4XX -0.00517 0.00092 -0.00373 0.00000 0.00031 86 4YY 0.00659 -0.00184 0.00557 0.00000 -0.00028 87 4ZZ -0.00095 -0.00049 -0.00059 0.00000 0.00010 88 4XY -0.00388 0.00246 -0.00341 0.00000 -0.00001 89 4XZ 0.00000 0.00000 0.00000 -0.00603 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00398 0.00000 91 7 C 1S 0.02401 -0.01591 0.01812 0.00000 -0.00249 92 2S -0.05273 0.02895 -0.03821 0.00000 0.00536 93 2PX -0.08754 -0.02990 -0.02047 0.00000 0.00958 94 2PY 0.06441 0.01691 0.03894 0.00001 0.00042 95 2PZ 0.00000 0.00000 0.00000 0.01391 0.00000 96 3S -0.08756 0.02326 -0.05128 -0.00001 0.00798 97 3PX -0.06569 -0.01718 -0.00829 -0.00001 0.00466 98 3PY -0.03426 0.02841 -0.04122 0.00000 0.00106 99 3PZ -0.00001 0.00000 -0.00001 0.00480 0.00000 100 4XX 0.00517 0.00278 -0.00169 0.00000 0.00003 101 4YY 0.00097 -0.00447 0.00679 0.00000 -0.00031 102 4ZZ 0.00098 -0.00102 0.00071 0.00000 -0.00010 103 4XY -0.00855 0.00590 -0.01095 0.00000 0.00014 104 4XZ 0.00000 0.00000 0.00000 0.00620 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 106 8 O 1S -0.00554 0.00380 -0.01789 0.00000 -0.00009 107 2S 0.00587 -0.00586 0.03521 0.00000 0.00008 108 2PX -0.10057 -0.07450 0.03905 0.00000 0.00285 109 2PY -0.02006 0.06933 -0.10803 -0.00001 -0.00304 110 2PZ -0.00003 0.00000 -0.00002 -0.02578 0.00000 111 3S -0.00348 -0.00390 0.03654 0.00000 0.00091 112 3PX -0.06064 -0.04903 0.03080 0.00000 0.00141 113 3PY -0.01327 0.04398 -0.07020 0.00000 -0.00162 114 3PZ -0.00002 0.00000 -0.00001 -0.02019 0.00000 115 4XX -0.00282 -0.00388 0.00198 0.00000 0.00020 116 4YY 0.00143 0.00430 -0.00453 0.00000 -0.00027 117 4ZZ 0.00112 -0.00055 0.00172 0.00000 -0.00003 118 4XY -0.00633 -0.00149 -0.00095 0.00000 0.00022 119 4XZ 0.00000 0.00000 0.00000 0.00040 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00108 0.00000 121 9 O 1S -0.00880 0.00545 -0.00658 0.00000 0.00039 122 2S 0.02375 -0.00758 0.01504 0.00000 -0.00067 123 2PX 0.03195 -0.00001 0.01319 0.00000 -0.00259 124 2PY -0.07368 -0.01327 -0.07965 -0.00001 0.00089 125 2PZ 0.00000 0.00000 0.00000 -0.03359 0.00000 126 3S 0.03307 -0.05076 0.04883 0.00000 -0.00238 127 3PX 0.02752 -0.00313 0.01214 0.00000 -0.00187 128 3PY -0.04500 0.00199 -0.05981 0.00000 0.00052 129 3PZ 0.00001 0.00000 0.00000 -0.02684 0.00000 130 4XX -0.00359 0.00108 -0.00244 0.00000 0.00038 131 4YY 0.00345 0.00355 0.00131 0.00000 -0.00008 132 4ZZ -0.00093 0.00065 -0.00131 0.00000 0.00001 133 4XY 0.00096 -0.00023 0.00146 0.00000 -0.00005 134 4XZ 0.00000 0.00000 0.00000 0.00111 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00141 0.00000 136 10 H 1S -0.00300 0.00387 0.00286 0.00000 0.00147 137 2S -0.00713 0.01374 -0.01709 0.00000 0.00158 138 11 H 1S -0.05192 -0.00752 0.00361 0.00000 0.00211 139 2S -0.04569 -0.01663 0.01009 0.00000 -0.00098 140 12 H 1S 0.11233 -0.03053 -0.08811 -0.00001 -0.00319 141 2S 0.03794 -0.03191 -0.04574 -0.00001 -0.00275 142 13 H 1S 0.02260 -0.00287 0.00740 0.00000 0.00012 143 2S 0.02081 -0.00178 0.01167 0.00000 -0.00002 144 14 H 1S 0.03286 0.02472 -0.00917 0.00000 -0.00119 145 2S 0.03133 0.03245 -0.00890 0.00000 -0.00068 146 15 N 1S -0.01989 0.00199 -0.01228 0.00000 0.00001 147 2S 0.03667 -0.00507 0.02286 0.00000 0.00017 148 2PX 0.02798 -0.01475 0.00616 0.00000 0.00004 149 2PY -0.05694 0.01694 -0.03186 0.00000 -0.00068 150 2PZ 0.00000 0.00000 0.00000 0.00277 0.00000 151 3S 0.08382 -0.02133 0.06951 0.00001 -0.00131 152 3PX 0.01910 -0.01057 0.00139 0.00000 -0.00024 153 3PY -0.04433 0.01324 -0.02822 0.00000 0.00039 154 3PZ 0.00000 0.00000 -0.00001 0.00631 0.00000 155 4XX -0.00068 0.00068 -0.00089 0.00000 0.00014 156 4YY -0.00137 0.00086 -0.00109 0.00000 -0.00012 157 4ZZ -0.00228 0.00012 -0.00138 0.00000 0.00002 158 4XY -0.00147 0.00012 -0.00066 0.00000 -0.00009 159 4XZ 0.00000 0.00000 0.00000 -0.00148 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00114 0.00000 161 16 H 1S -0.00597 0.00697 -0.00176 0.00000 0.00017 162 2S -0.00883 0.00576 -0.01715 0.00000 0.00010 163 17 H 1S -0.01032 0.00340 -0.00838 0.00000 -0.00055 164 2S -0.01267 0.00419 -0.01054 0.00000 -0.00078 26 27 28 29 30 26 4YY 0.00127 27 4ZZ 0.00000 0.00094 28 4XY 0.00030 -0.00021 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00078 30 4YZ 0.00000 0.00000 0.00000 -0.00029 0.00040 31 3 C 1S 0.00315 0.00185 -0.00008 0.00000 0.00000 32 2S -0.00736 -0.00429 0.00049 0.00000 0.00000 33 2PX 0.01210 0.00597 -0.00230 0.00000 0.00000 34 2PY 0.00051 -0.00086 0.01355 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.01466 -0.00111 36 3S -0.00917 -0.00162 -0.00227 0.00000 0.00000 37 3PX 0.00459 0.00097 -0.00047 0.00000 0.00000 38 3PY 0.00043 -0.00019 0.00358 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.01074 -0.00160 40 4XX -0.00018 -0.00045 -0.00003 0.00000 0.00000 41 4YY 0.00047 0.00026 -0.00017 0.00000 0.00000 42 4ZZ 0.00030 0.00028 0.00001 0.00000 0.00000 43 4XY 0.00021 -0.00002 0.00128 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00028 45 4YZ 0.00000 0.00000 0.00000 0.00031 -0.00004 46 4 C 1S -0.00046 0.00019 -0.00217 0.00000 0.00000 47 2S 0.00135 0.00000 0.00471 0.00000 0.00000 48 2PX -0.00137 0.00042 -0.00602 0.00000 0.00000 49 2PY -0.00104 0.00038 -0.00851 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.01028 -0.00227 51 3S 0.00144 -0.00046 0.00640 0.00000 0.00000 52 3PX -0.00001 0.00059 -0.00188 0.00000 0.00000 53 3PY -0.00185 -0.00020 -0.00336 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00681 -0.00192 55 4XX -0.00041 -0.00012 -0.00014 0.00000 0.00000 56 4YY 0.00011 0.00002 -0.00012 0.00000 0.00000 57 4ZZ 0.00001 0.00005 -0.00016 0.00000 0.00000 58 4XY -0.00029 -0.00015 0.00035 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00020 -0.00007 60 4YZ 0.00000 0.00000 0.00000 -0.00055 0.00011 61 5 C 1S 0.00006 -0.00039 0.00023 0.00000 0.00000 62 2S -0.00033 0.00046 -0.00076 0.00000 0.00000 63 2PX 0.00212 -0.00011 -0.00132 0.00000 0.00000 64 2PY -0.00152 -0.00015 0.00073 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00143 0.00190 66 3S -0.00082 0.00164 0.00051 0.00000 0.00000 67 3PX 0.00190 -0.00021 -0.00241 0.00000 0.00000 68 3PY -0.00112 -0.00065 0.00026 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00182 0.00115 70 4XX -0.00001 0.00001 -0.00012 0.00000 0.00000 71 4YY 0.00011 -0.00003 0.00033 0.00000 0.00000 72 4ZZ -0.00001 0.00000 -0.00002 0.00000 0.00000 73 4XY 0.00020 -0.00002 0.00017 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00045 -0.00028 75 4YZ 0.00000 0.00000 0.00000 -0.00031 0.00001 76 6 C 1S -0.00206 0.00000 -0.00084 0.00000 0.00000 77 2S 0.00413 0.00041 0.00197 0.00000 0.00000 78 2PX -0.00475 -0.00012 -0.00207 0.00000 0.00000 79 2PY -0.00881 0.00016 -0.00292 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00755 0.00622 81 3S 0.00617 0.00060 0.00385 0.00000 0.00000 82 3PX -0.00062 -0.00080 -0.00463 0.00000 0.00000 83 3PY -0.00433 0.00080 -0.00101 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00520 0.00384 85 4XX -0.00031 0.00011 0.00011 0.00000 0.00000 86 4YY 0.00027 -0.00019 -0.00044 0.00000 0.00000 87 4ZZ -0.00019 0.00002 0.00001 0.00000 0.00000 88 4XY 0.00028 0.00004 0.00016 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00059 -0.00064 91 7 C 1S 0.00198 -0.00063 0.00070 0.00000 0.00000 92 2S -0.00396 0.00115 -0.00179 0.00000 0.00000 93 2PX -0.00639 0.00077 -0.00569 0.00000 0.00000 94 2PY -0.00007 0.00010 -0.00040 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00443 0.00282 96 3S -0.00820 0.00154 -0.00047 0.00000 0.00000 97 3PX -0.00410 0.00073 -0.00026 0.00000 0.00000 98 3PY -0.00159 0.00057 0.00162 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00231 0.00120 100 4XX 0.00010 -0.00016 -0.00051 0.00000 0.00000 101 4YY 0.00025 0.00000 0.00040 0.00000 0.00000 102 4ZZ 0.00000 -0.00001 -0.00001 0.00000 0.00000 103 4XY -0.00011 0.00019 0.00023 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00049 0.00062 105 4YZ 0.00000 0.00000 0.00000 -0.00008 0.00018 106 8 O 1S -0.00025 -0.00002 0.00008 0.00000 0.00000 107 2S 0.00024 0.00015 -0.00014 0.00000 0.00000 108 2PX -0.00121 0.00045 0.00170 0.00000 0.00000 109 2PY 0.00109 0.00044 0.00225 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00086 -0.00324 111 3S -0.00035 0.00028 0.00050 0.00000 0.00000 112 3PX -0.00039 0.00026 0.00144 0.00000 0.00000 113 3PY 0.00052 0.00029 0.00135 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00132 -0.00276 115 4XX -0.00009 -0.00001 -0.00008 0.00000 0.00000 116 4YY 0.00011 0.00002 0.00004 0.00000 0.00000 117 4ZZ 0.00000 0.00001 -0.00009 0.00000 0.00000 118 4XY -0.00018 0.00007 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00002 120 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00008 121 9 O 1S -0.00019 0.00003 -0.00011 0.00000 0.00000 122 2S 0.00034 0.00002 0.00030 0.00000 0.00000 123 2PX 0.00148 0.00000 0.00120 0.00000 0.00000 124 2PY -0.00134 0.00049 -0.00066 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00213 -0.00185 126 3S 0.00234 -0.00048 -0.00034 0.00000 0.00000 127 3PX 0.00129 -0.00013 0.00051 0.00000 0.00000 128 3PY -0.00110 0.00044 -0.00019 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00205 -0.00168 130 4XX -0.00029 0.00007 -0.00009 0.00000 0.00000 131 4YY 0.00004 -0.00001 0.00011 0.00000 0.00000 132 4ZZ -0.00006 0.00000 -0.00001 0.00000 0.00000 133 4XY 0.00006 -0.00005 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00013 135 4YZ 0.00000 0.00000 0.00000 0.00001 0.00003 136 10 H 1S -0.00082 0.00003 -0.00054 0.00000 0.00000 137 2S -0.00122 0.00017 -0.00041 0.00000 0.00000 138 11 H 1S 0.00080 0.00075 -0.00932 0.00000 0.00000 139 2S 0.00238 0.00125 -0.00936 0.00000 0.00000 140 12 H 1S 0.00895 -0.00601 0.01406 0.00000 0.00000 141 2S 0.00791 -0.00193 0.01183 0.00000 0.00000 142 13 H 1S 0.00045 0.00000 0.00079 0.00000 0.00000 143 2S 0.00130 -0.00004 0.00236 0.00000 0.00000 144 14 H 1S -0.00140 -0.00006 -0.00194 0.00000 0.00000 145 2S -0.00276 -0.00042 -0.00281 0.00000 0.00000 146 15 N 1S 0.00031 0.00011 0.00037 0.00000 0.00000 147 2S -0.00082 -0.00017 -0.00081 0.00000 0.00000 148 2PX -0.00044 0.00018 -0.00059 0.00000 0.00000 149 2PY 0.00214 0.00005 0.00126 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00646 -0.00496 151 3S -0.00033 -0.00128 -0.00368 0.00000 0.00000 152 3PX -0.00005 -0.00012 -0.00048 0.00000 0.00000 153 3PY 0.00071 0.00042 0.00149 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00662 -0.00515 155 4XX -0.00020 0.00001 -0.00003 0.00000 0.00000 156 4YY 0.00027 0.00005 0.00019 0.00000 0.00000 157 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00000 158 4XY 0.00016 0.00001 0.00006 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00011 0.00007 160 4YZ 0.00000 0.00000 0.00000 0.00028 -0.00021 161 16 H 1S -0.00037 -0.00016 -0.00008 0.00000 0.00000 162 2S -0.00045 -0.00010 -0.00009 0.00000 0.00000 163 17 H 1S 0.00123 0.00007 0.00067 0.00000 0.00000 164 2S 0.00172 0.00012 0.00140 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05221 32 2S -0.06099 0.32290 33 2PX 0.00039 -0.00159 0.41741 34 2PY 0.00211 0.00278 -0.00316 0.41515 35 2PZ 0.00000 0.00000 0.00001 0.00001 0.35153 36 3S -0.17151 0.25859 -0.01582 -0.01871 0.00000 37 3PX -0.00078 0.01412 0.13727 0.00412 -0.00001 38 3PY 0.00059 -0.01918 -0.00506 0.11500 -0.00002 39 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.24627 40 4XX -0.01777 -0.00201 -0.01369 -0.00373 0.00000 41 4YY -0.01969 0.00134 0.01775 -0.00282 0.00000 42 4ZZ -0.01129 -0.01590 0.00012 0.00069 0.00000 43 4XY 0.00240 -0.00420 -0.00125 0.01839 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00537 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00614 46 4 C 1S 0.01649 -0.03338 -0.03822 -0.06967 -0.00001 47 2S -0.03348 0.05852 0.08351 0.14238 0.00002 48 2PX 0.03716 -0.07294 -0.06221 -0.13484 -0.00004 49 2PY 0.06894 -0.14490 -0.14422 -0.24338 -0.00007 50 2PZ 0.00001 -0.00002 -0.00004 -0.00007 0.19395 51 3S 0.00746 0.02044 0.04493 0.14351 0.00002 52 3PX 0.00028 -0.01930 0.00604 -0.03474 -0.00001 53 3PY 0.00989 -0.02913 -0.06655 -0.06955 -0.00003 54 3PZ 0.00000 -0.00001 -0.00002 -0.00003 0.12293 55 4XX 0.00089 -0.00280 -0.01262 -0.00136 0.00000 56 4YY -0.00468 0.00751 0.00836 -0.00356 0.00000 57 4ZZ 0.00182 -0.00420 -0.00221 -0.00578 0.00000 58 4XY -0.00461 0.00923 -0.00256 0.01164 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00537 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01338 61 5 C 1S -0.00321 0.00861 0.00098 0.01439 0.00000 62 2S 0.00878 -0.02021 -0.00526 -0.03808 -0.00001 63 2PX 0.00227 -0.00812 0.00376 -0.01425 0.00000 64 2PY -0.01452 0.03788 0.00825 0.05000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00001 -0.04763 66 3S -0.01139 0.00041 0.03972 -0.03885 0.00000 67 3PX 0.01129 -0.01825 0.00091 -0.04786 0.00000 68 3PY 0.00234 0.00727 -0.01952 0.01865 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00001 -0.05685 70 4XX 0.00115 -0.00212 -0.00238 -0.00461 0.00000 71 4YY -0.00199 0.00436 0.00429 0.01084 0.00000 72 4ZZ 0.00016 0.00002 -0.00016 -0.00045 0.00000 73 4XY -0.00088 0.00203 0.00131 0.00261 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00722 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00662 76 6 C 1S -0.00337 0.00511 -0.00320 0.00735 0.00000 77 2S 0.00556 -0.01079 0.00789 -0.01377 0.00000 78 2PX 0.00468 -0.00945 -0.01748 -0.02605 0.00000 79 2PY -0.00604 0.01402 -0.02223 0.01062 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00001 -0.11583 81 3S 0.02506 -0.03834 0.00429 -0.07758 -0.00001 82 3PX 0.01477 -0.02072 -0.00839 -0.02092 0.00000 83 3PY -0.01391 0.02072 -0.02049 0.00613 0.00001 84 3PZ 0.00000 0.00000 0.00000 0.00001 -0.08403 85 4XX -0.00016 0.00029 -0.00203 -0.00107 0.00000 86 4YY 0.00003 -0.00042 0.00186 0.00008 0.00000 87 4ZZ -0.00040 0.00048 0.00013 0.00055 0.00000 88 4XY -0.00032 0.00097 0.00062 0.00136 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00249 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00468 91 7 C 1S 0.00218 -0.00612 0.01069 -0.00045 0.00000 92 2S -0.00536 0.01322 -0.02490 0.00007 0.00000 93 2PX -0.00892 0.01948 -0.03872 0.00064 0.00000 94 2PY -0.00045 0.00351 -0.00468 0.00277 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03299 96 3S -0.01741 0.03443 -0.07765 0.02102 0.00000 97 3PX -0.00933 0.01848 -0.03972 0.01265 0.00000 98 3PY -0.00745 0.01204 -0.05009 -0.01629 0.00000 99 3PZ 0.00000 0.00000 -0.00001 0.00000 -0.02087 100 4XX 0.00035 -0.00055 0.00170 0.00005 0.00000 101 4YY 0.00011 -0.00069 0.00074 0.00027 0.00000 102 4ZZ -0.00001 -0.00014 -0.00020 -0.00018 0.00000 103 4XY -0.00080 0.00169 -0.00275 0.00088 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00329 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00195 106 8 O 1S 0.00048 -0.00085 0.00221 0.00061 0.00000 107 2S -0.00063 0.00108 -0.00080 0.00046 0.00000 108 2PX -0.00390 0.00435 -0.01410 0.00075 0.00000 109 2PY 0.00228 -0.00380 0.00916 0.00084 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.01946 111 3S -0.00513 0.00900 -0.03522 -0.01361 0.00000 112 3PX -0.00223 0.00216 -0.01175 -0.00378 0.00000 113 3PY 0.00079 -0.00102 0.00090 -0.00103 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.02115 115 4XX 0.00005 -0.00014 0.00077 0.00058 0.00000 116 4YY 0.00041 -0.00067 0.00247 0.00070 0.00000 117 4ZZ 0.00001 -0.00012 0.00099 0.00060 0.00000 118 4XY -0.00028 0.00050 -0.00155 -0.00055 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 121 9 O 1S -0.00086 0.00189 -0.00403 0.00063 0.00000 122 2S 0.00131 -0.00310 0.00459 -0.00273 0.00000 123 2PX 0.00333 -0.00726 0.01225 -0.00116 0.00000 124 2PY -0.00173 0.00175 -0.00788 0.00140 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.01744 126 3S 0.00780 -0.01570 0.04632 0.00227 0.00000 127 3PX 0.00340 -0.00701 0.01645 -0.00083 0.00000 128 3PY -0.00189 0.00243 -0.01279 -0.00146 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.01675 130 4XX -0.00068 0.00133 -0.00328 -0.00001 0.00000 131 4YY -0.00011 0.00024 -0.00085 -0.00032 0.00000 132 4ZZ -0.00021 0.00028 -0.00158 -0.00025 0.00000 133 4XY 0.00001 -0.00007 0.00005 -0.00003 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00134 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00026 136 10 H 1S -0.00178 0.00430 -0.00715 0.00077 0.00000 137 2S -0.00225 0.00575 -0.01115 0.00448 0.00000 138 11 H 1S -0.06152 0.11614 0.13702 -0.22754 -0.00002 139 2S -0.01654 0.03108 0.11922 -0.20569 -0.00002 140 12 H 1S 0.01278 -0.02647 0.04275 0.02050 0.00001 141 2S 0.01513 -0.02684 0.07713 0.04302 0.00001 142 13 H 1S -0.00834 0.01912 0.01457 0.03161 0.00001 143 2S -0.01428 0.02980 0.02600 0.06627 0.00001 144 14 H 1S 0.01236 -0.02629 -0.03976 -0.02771 -0.00001 145 2S 0.01591 -0.02852 -0.08274 -0.05076 -0.00001 146 15 N 1S -0.00008 -0.00017 0.00065 0.00034 0.00000 147 2S -0.00028 0.00064 -0.00153 -0.00199 0.00000 148 2PX 0.00009 0.00044 -0.00231 -0.00011 -0.00001 149 2PY 0.00182 -0.00402 0.00152 -0.00613 -0.00001 150 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.08424 151 3S 0.00749 -0.01100 0.00338 -0.00182 0.00000 152 3PX 0.00001 0.00013 0.00567 0.00552 -0.00001 153 3PY -0.00136 0.00102 -0.00148 -0.00766 -0.00001 154 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.08836 155 4XX -0.00018 0.00030 -0.00051 -0.00025 0.00000 156 4YY 0.00004 -0.00007 0.00057 0.00027 0.00000 157 4ZZ -0.00005 -0.00006 0.00014 -0.00034 0.00000 158 4XY 0.00000 -0.00007 0.00052 0.00001 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00232 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00446 161 16 H 1S -0.00014 -0.00004 0.00007 -0.00044 0.00000 162 2S 0.00017 -0.00020 0.00163 0.00269 0.00000 163 17 H 1S 0.00065 -0.00110 0.00121 -0.00065 0.00000 164 2S 0.00009 0.00039 0.00519 0.00674 0.00000 36 37 38 39 40 36 3S 0.25535 37 3PX -0.00673 0.05672 38 3PY -0.01881 0.00058 0.03740 39 3PZ 0.00000 -0.00001 -0.00002 0.17598 40 4XX -0.00167 -0.00362 -0.00075 0.00000 0.00103 41 4YY 0.00205 0.00472 -0.00101 0.00000 -0.00064 42 4ZZ -0.01162 -0.00055 0.00119 0.00000 0.00020 43 4XY -0.00598 -0.00038 0.00510 0.00000 0.00004 44 4XZ 0.00000 0.00000 0.00000 -0.00368 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00378 0.00000 46 4 C 1S 0.00907 -0.00856 -0.00596 0.00000 0.00081 47 2S 0.01616 0.01431 0.03255 0.00000 -0.00327 48 2PX -0.08233 -0.00592 -0.03704 -0.00001 0.01245 49 2PY -0.09435 -0.07643 -0.05506 -0.00003 0.00378 50 2PZ -0.00002 -0.00002 -0.00003 0.12318 0.00000 51 3S -0.02208 0.00623 0.03238 0.00000 -0.00183 52 3PX -0.01807 0.00263 -0.00910 -0.00001 0.00291 53 3PY -0.01377 -0.02727 -0.01412 -0.00001 0.00190 54 3PZ 0.00000 -0.00001 -0.00001 0.07816 0.00000 55 4XX -0.00472 -0.00399 -0.00083 0.00000 0.00088 56 4YY 0.00817 0.00320 -0.00104 0.00000 -0.00051 57 4ZZ -0.00193 -0.00027 -0.00125 0.00000 0.00008 58 4XY 0.00736 0.00069 0.00276 0.00000 0.00015 59 4XZ 0.00000 0.00000 0.00000 -0.00319 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01024 0.00000 61 5 C 1S -0.00700 0.00716 -0.00205 0.00000 0.00117 62 2S -0.00637 -0.01042 -0.00704 0.00000 -0.00217 63 2PX 0.02694 -0.00332 0.00985 0.00001 -0.00180 64 2PY 0.04850 0.04078 0.01862 0.00001 0.00417 65 2PZ 0.00001 0.00001 0.00001 -0.05675 0.00000 66 3S 0.02460 0.00118 -0.00609 0.00000 -0.00402 67 3PX -0.00732 -0.00181 -0.00994 0.00000 0.00009 68 3PY 0.00853 0.00667 0.00783 0.00001 0.00179 69 3PZ 0.00000 0.00001 0.00001 -0.05630 0.00000 70 4XX -0.00366 -0.00030 -0.00186 0.00000 0.00040 71 4YY 0.00499 0.00177 0.00348 0.00000 -0.00037 72 4ZZ -0.00011 0.00015 -0.00016 0.00000 0.00010 73 4XY 0.00290 0.00195 0.00112 0.00000 -0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00537 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00405 0.00000 76 6 C 1S 0.03197 -0.00865 0.01397 0.00000 -0.00018 77 2S -0.03771 0.00961 -0.01611 0.00000 0.00044 78 2PX -0.02082 -0.00936 -0.01169 0.00001 0.00185 79 2PY 0.02918 -0.00633 -0.00015 0.00001 0.00061 80 2PZ 0.00000 0.00001 0.00001 -0.09389 0.00000 81 3S -0.06844 0.00273 -0.02813 0.00000 0.00160 82 3PX -0.02827 0.00047 -0.00955 0.00000 0.00157 83 3PY 0.03171 -0.00829 -0.00050 0.00001 0.00100 84 3PZ 0.00000 0.00000 0.00001 -0.06734 0.00000 85 4XX 0.00114 -0.00146 -0.00009 0.00000 -0.00011 86 4YY -0.00041 0.00127 0.00003 0.00000 0.00004 87 4ZZ 0.00162 -0.00031 0.00070 0.00000 0.00000 88 4XY 0.00092 0.00120 0.00081 0.00000 0.00008 89 4XZ 0.00000 0.00000 0.00000 -0.00297 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00532 0.00000 91 7 C 1S -0.00038 0.00028 -0.00115 0.00000 0.00051 92 2S 0.01032 -0.00589 0.00475 0.00000 -0.00094 93 2PX 0.08032 -0.04656 -0.00677 0.00000 -0.00102 94 2PY -0.03252 0.01112 -0.01887 0.00000 -0.00047 95 2PZ 0.00001 0.00000 0.00000 -0.03242 0.00000 96 3S 0.05358 -0.03708 0.00895 0.00000 0.00003 97 3PX 0.05663 -0.03435 0.00112 0.00000 0.00002 98 3PY 0.01142 -0.01661 0.00105 0.00000 0.00069 99 3PZ 0.00001 0.00000 0.00000 -0.01855 0.00000 100 4XX -0.00403 0.00238 0.00031 0.00000 -0.00005 101 4YY 0.00167 -0.00116 -0.00124 0.00000 0.00008 102 4ZZ 0.00063 -0.00048 -0.00025 0.00000 0.00004 103 4XY 0.00091 0.00001 0.00249 0.00000 -0.00006 104 4XZ 0.00000 0.00000 0.00000 -0.00327 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00102 0.00000 106 8 O 1S -0.00053 0.00341 0.00716 0.00000 -0.00003 107 2S -0.00025 -0.00390 -0.01212 0.00000 -0.00002 108 2PX 0.08964 -0.04966 -0.00584 0.00000 0.00038 109 2PY -0.04587 0.03634 0.03881 0.00001 0.00002 110 2PZ 0.00001 0.00000 0.00001 0.01025 0.00000 111 3S 0.01585 -0.02273 -0.02289 0.00000 0.00049 112 3PX 0.05733 -0.03342 -0.00686 0.00000 0.00041 113 3PY -0.02611 0.02014 0.02311 0.00000 0.00000 114 3PZ 0.00001 0.00000 0.00000 0.01340 0.00000 115 4XX 0.00343 -0.00165 -0.00027 0.00000 -0.00002 116 4YY -0.00454 0.00359 0.00235 0.00000 -0.00003 117 4ZZ -0.00019 0.00041 -0.00010 0.00000 -0.00002 118 4XY 0.00393 -0.00207 0.00035 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00029 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 121 9 O 1S 0.00000 -0.00189 0.00002 0.00000 0.00000 122 2S -0.00429 0.00439 -0.00166 0.00000 0.00001 123 2PX -0.01903 0.01522 0.00303 0.00000 0.00036 124 2PY 0.04947 -0.01580 0.02779 0.00000 0.00029 125 2PZ 0.00000 0.00000 0.00000 0.02216 0.00000 126 3S 0.00651 0.00922 -0.00056 0.00000 -0.00021 127 3PX -0.01574 0.01285 0.00099 0.00000 0.00010 128 3PY 0.02639 -0.00896 0.01865 0.00000 0.00027 129 3PZ 0.00000 0.00000 0.00000 0.02023 0.00000 130 4XX 0.00236 -0.00189 -0.00026 0.00000 -0.00003 131 4YY -0.00408 0.00147 -0.00077 0.00000 0.00001 132 4ZZ 0.00051 -0.00058 0.00024 0.00000 0.00004 133 4XY -0.00036 -0.00021 -0.00048 0.00000 0.00002 134 4XZ 0.00000 0.00000 0.00000 -0.00124 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 136 10 H 1S 0.00207 -0.00514 -0.00554 0.00000 -0.00030 137 2S -0.00056 -0.00247 0.00053 0.00000 -0.00025 138 11 H 1S 0.10508 0.04595 -0.07109 -0.00001 -0.00333 139 2S 0.03488 0.03518 -0.05851 0.00000 -0.00294 140 12 H 1S -0.06135 0.02007 0.00579 0.00000 0.00130 141 2S -0.04530 0.02299 0.00591 0.00000 -0.00195 142 13 H 1S 0.03939 0.02174 0.01689 0.00000 0.00004 143 2S 0.04224 0.02588 0.02417 0.00001 -0.00035 144 14 H 1S -0.04932 -0.00995 -0.01080 0.00000 0.00755 145 2S -0.04229 -0.02155 -0.01633 0.00000 0.00817 146 15 N 1S 0.00440 -0.00234 0.00398 0.00000 0.00007 147 2S -0.00627 0.00372 -0.00777 0.00000 -0.00017 148 2PX 0.00353 0.00032 -0.00441 -0.00001 -0.00033 149 2PY -0.00952 -0.00143 0.00084 -0.00001 0.00005 150 2PZ 0.00000 -0.00001 -0.00001 0.08900 0.00000 151 3S -0.02036 0.00483 -0.01012 0.00000 -0.00072 152 3PX 0.00153 0.00354 0.00189 -0.00001 -0.00038 153 3PY -0.00248 -0.00283 -0.00246 -0.00001 0.00018 154 3PZ 0.00000 -0.00001 -0.00001 0.08951 0.00000 155 4XX -0.00014 0.00009 -0.00014 0.00000 0.00009 156 4YY -0.00061 0.00042 -0.00015 0.00000 -0.00006 157 4ZZ 0.00051 -0.00033 0.00032 0.00000 0.00000 158 4XY 0.00040 0.00003 0.00034 0.00000 -0.00006 159 4XZ 0.00000 0.00000 0.00000 -0.00184 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00354 0.00000 161 16 H 1S -0.00335 0.00139 0.00165 0.00000 0.00036 162 2S -0.00133 0.00308 0.00676 0.00000 0.00052 163 17 H 1S -0.00455 0.00149 -0.00190 0.00000 -0.00032 164 2S -0.00031 0.00310 0.00292 0.00000 -0.00041 41 42 43 44 45 41 4YY 0.00135 42 4ZZ 0.00001 0.00091 43 4XY -0.00032 0.00025 0.00156 44 4XZ 0.00000 0.00000 0.00000 0.00051 45 4YZ 0.00000 0.00000 0.00000 0.00014 0.00035 46 4 C 1S -0.00457 0.00182 -0.00493 0.00000 0.00000 47 2S 0.00810 -0.00425 0.00956 0.00000 0.00000 48 2PX -0.01067 0.00355 0.00213 0.00000 0.00000 49 2PY 0.00190 0.00490 -0.01072 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00482 0.01038 51 3S 0.00487 -0.00210 0.01056 0.00000 0.00000 52 3PX -0.00176 0.00090 0.00113 0.00000 0.00000 53 3PY -0.00045 0.00092 -0.00390 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00361 0.00680 55 4XX -0.00082 0.00011 0.00038 0.00000 0.00000 56 4YY 0.00058 -0.00032 -0.00056 0.00000 0.00000 57 4ZZ -0.00030 0.00028 -0.00037 0.00000 0.00000 58 4XY -0.00048 -0.00034 0.00047 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00026 60 4YZ 0.00000 0.00000 0.00000 0.00045 0.00008 61 5 C 1S -0.00199 0.00012 0.00092 0.00000 0.00000 62 2S 0.00433 0.00009 -0.00221 0.00000 0.00000 63 2PX 0.00409 -0.00024 -0.00221 0.00000 0.00000 64 2PY -0.01030 0.00042 0.00319 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00802 0.00820 66 3S 0.00484 -0.00023 -0.00142 0.00000 0.00000 67 3PX 0.00177 0.00033 -0.00308 0.00000 0.00000 68 3PY -0.00337 0.00018 0.00081 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00628 0.00547 70 4XX -0.00038 0.00011 0.00007 0.00000 0.00000 71 4YY 0.00027 -0.00019 0.00030 0.00000 0.00000 72 4ZZ -0.00019 0.00004 0.00001 0.00000 0.00000 73 4XY -0.00030 -0.00001 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00008 0.00014 75 4YZ 0.00000 0.00000 0.00000 -0.00010 -0.00034 76 6 C 1S 0.00015 -0.00054 -0.00035 0.00000 0.00000 77 2S -0.00059 0.00064 0.00117 0.00000 0.00000 78 2PX -0.00195 0.00027 -0.00098 0.00000 0.00000 79 2PY -0.00061 0.00005 -0.00129 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00055 0.00092 81 3S 0.00011 0.00128 0.00105 0.00000 0.00000 82 3PX -0.00048 0.00063 -0.00295 0.00000 0.00000 83 3PY -0.00273 -0.00034 0.00113 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00044 0.00027 85 4XX 0.00004 -0.00001 0.00011 0.00000 0.00000 86 4YY 0.00013 -0.00001 -0.00037 0.00000 0.00000 87 4ZZ -0.00003 -0.00001 0.00004 0.00000 0.00000 88 4XY -0.00034 0.00002 0.00031 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00049 0.00042 90 4YZ 0.00000 0.00000 0.00000 0.00030 -0.00001 91 7 C 1S 0.00027 -0.00017 -0.00045 0.00000 0.00000 92 2S -0.00072 0.00005 0.00087 0.00000 0.00000 93 2PX -0.00106 -0.00026 0.00155 0.00000 0.00000 94 2PY -0.00031 0.00032 0.00075 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00077 -0.00076 96 3S -0.00302 -0.00088 0.00223 0.00000 0.00000 97 3PX -0.00144 -0.00073 0.00087 0.00000 0.00000 98 3PY -0.00123 -0.00049 0.00074 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00030 -0.00062 100 4XX 0.00006 0.00007 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00004 -0.00012 0.00000 0.00000 102 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 103 4XY -0.00011 -0.00003 0.00035 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00053 -0.00019 105 4YZ 0.00000 0.00000 0.00000 -0.00017 -0.00005 106 8 O 1S 0.00016 0.00010 0.00008 0.00000 0.00000 107 2S -0.00022 -0.00012 -0.00037 0.00000 0.00000 108 2PX -0.00055 -0.00083 -0.00106 0.00000 0.00000 109 2PY 0.00050 0.00029 0.00058 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00400 0.00120 111 3S -0.00104 -0.00052 0.00004 0.00000 0.00000 112 3PX -0.00043 -0.00056 -0.00078 0.00000 0.00000 113 3PY 0.00026 0.00015 0.00057 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00305 0.00107 115 4XX 0.00001 0.00000 -0.00002 0.00000 0.00000 116 4YY 0.00008 0.00004 -0.00004 0.00000 0.00000 117 4ZZ 0.00002 0.00001 -0.00005 0.00000 0.00000 118 4XY -0.00004 -0.00003 -0.00006 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00017 0.00004 121 9 O 1S -0.00022 -0.00004 0.00033 0.00000 0.00000 122 2S 0.00035 0.00009 -0.00077 0.00000 0.00000 123 2PX 0.00047 0.00013 -0.00108 0.00000 0.00000 124 2PY 0.00005 -0.00027 0.00084 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00138 0.00076 126 3S 0.00171 0.00026 -0.00217 0.00000 0.00000 127 3PX 0.00058 0.00020 -0.00071 0.00000 0.00000 128 3PY -0.00016 -0.00017 0.00071 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00113 0.00066 130 4XX -0.00011 -0.00002 0.00016 0.00000 0.00000 131 4YY -0.00004 0.00001 -0.00002 0.00000 0.00000 132 4ZZ -0.00005 -0.00002 0.00000 0.00000 0.00000 133 4XY -0.00001 -0.00001 -0.00002 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00008 -0.00005 135 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00003 136 10 H 1S -0.00029 0.00000 0.00059 0.00000 0.00000 137 2S -0.00047 0.00002 0.00117 0.00000 0.00000 138 11 H 1S 0.00896 -0.00605 -0.01351 0.00000 0.00000 139 2S 0.00822 -0.00224 -0.01226 0.00000 0.00000 140 12 H 1S 0.00120 0.00086 0.00926 0.00000 0.00000 141 2S 0.00284 0.00114 0.00811 0.00000 0.00000 142 13 H 1S -0.00235 -0.00015 0.00089 0.00000 0.00000 143 2S -0.00269 -0.00048 0.00254 0.00000 0.00000 144 14 H 1S -0.00492 0.00072 0.00510 0.00000 0.00000 145 2S -0.00728 0.00116 0.00232 0.00000 0.00000 146 15 N 1S -0.00034 -0.00007 0.00046 0.00000 0.00000 147 2S 0.00070 0.00013 -0.00093 0.00000 0.00000 148 2PX 0.00092 0.00022 -0.00066 0.00000 0.00000 149 2PY -0.00069 -0.00008 0.00117 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00061 -0.00169 151 3S 0.00289 0.00018 -0.00411 0.00000 0.00000 152 3PX 0.00092 0.00007 -0.00058 0.00000 0.00000 153 3PY -0.00095 -0.00003 0.00155 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00054 -0.00154 155 4XX -0.00016 0.00000 0.00004 0.00000 0.00000 156 4YY 0.00004 0.00002 0.00012 0.00000 0.00000 157 4ZZ -0.00002 -0.00001 0.00004 0.00000 0.00000 158 4XY 0.00008 -0.00001 0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00008 0.00004 160 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 161 16 H 1S -0.00058 -0.00007 0.00011 0.00000 0.00000 162 2S -0.00073 0.00000 0.00037 0.00000 0.00000 163 17 H 1S 0.00027 0.00006 0.00037 0.00000 0.00000 164 2S 0.00011 0.00000 0.00092 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.06459 0.33290 48 2PX -0.00003 -0.00646 0.42715 49 2PY 0.00075 -0.00292 0.00135 0.42676 50 2PZ 0.00000 0.00000 0.00001 0.00001 0.31506 51 3S -0.17064 0.26220 0.00095 -0.00651 0.00000 52 3PX -0.00151 0.02337 0.12708 -0.00385 -0.00001 53 3PY 0.00239 -0.00509 0.00207 0.12835 -0.00001 54 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.20774 55 4XX -0.02067 0.00308 0.02148 0.00146 0.00000 56 4YY -0.01638 -0.00427 -0.01307 -0.00098 0.00000 57 4ZZ -0.01112 -0.01633 -0.00067 -0.00033 0.00000 58 4XY -0.00013 0.00014 0.00240 -0.01697 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00761 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 61 5 C 1S 0.01787 -0.03643 0.04413 -0.06970 -0.00001 62 2S -0.03645 0.06431 -0.08728 0.14746 0.00001 63 2PX -0.03995 0.08344 -0.06906 0.14858 0.00000 64 2PY 0.06945 -0.14164 0.14831 -0.22798 -0.00005 65 2PZ 0.00001 -0.00001 0.00000 -0.00005 0.22989 66 3S 0.01016 0.01761 -0.09751 0.06962 0.00000 67 3PX -0.01167 0.01934 -0.00392 0.09023 0.00000 68 3PY 0.00611 -0.03211 0.03273 -0.04073 -0.00002 69 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.15278 70 4XX 0.00059 -0.00274 0.01342 -0.00250 0.00000 71 4YY -0.00391 0.00671 -0.01033 -0.00440 0.00000 72 4ZZ 0.00185 -0.00431 0.00387 -0.00469 0.00000 73 4XY 0.00476 -0.00921 -0.00147 -0.00916 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00526 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01011 76 6 C 1S -0.00349 0.00905 -0.01258 0.00937 0.00000 77 2S 0.00958 -0.02107 0.03206 -0.02921 0.00000 78 2PX 0.01386 -0.03498 0.04293 -0.02913 0.00000 79 2PY -0.00340 0.00891 -0.00749 0.00987 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00130 81 3S -0.00405 -0.01187 0.07141 0.03539 0.00001 82 3PX -0.00667 0.00116 0.03381 0.03011 0.00001 83 3PY 0.01300 -0.01988 0.04382 -0.04692 0.00000 84 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00809 85 4XX -0.00039 0.00084 -0.00310 0.00307 0.00000 86 4YY -0.00036 0.00101 -0.00092 0.00252 0.00000 87 4ZZ 0.00019 -0.00008 0.00038 -0.00094 0.00000 88 4XY 0.00196 -0.00410 0.00589 -0.00811 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01223 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00170 91 7 C 1S 0.00045 -0.00073 0.00117 -0.00047 0.00000 92 2S -0.00073 0.00102 -0.00090 0.00108 0.00000 93 2PX -0.00133 0.00427 -0.00543 0.00342 0.00000 94 2PY -0.00056 0.00018 -0.00058 -0.00243 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 96 3S 0.00526 -0.00651 -0.00543 -0.01668 0.00000 97 3PX 0.00212 -0.00184 -0.00511 -0.00722 0.00001 98 3PY 0.00177 -0.00220 -0.00270 0.03028 0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00001 -0.02032 100 4XX -0.00007 0.00024 -0.00056 -0.00030 0.00000 101 4YY 0.00040 -0.00073 0.00055 -0.00019 0.00000 102 4ZZ 0.00008 -0.00015 0.00036 0.00006 0.00000 103 4XY -0.00013 0.00039 -0.00032 -0.00128 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00754 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00245 106 8 O 1S -0.00025 0.00080 -0.00066 -0.00131 0.00000 107 2S 0.00061 -0.00209 0.00206 -0.00043 0.00000 108 2PX 0.00336 -0.00619 0.00599 0.00198 0.00000 109 2PY -0.00166 0.00357 -0.00268 -0.00315 -0.00001 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.05059 111 3S 0.00131 -0.00268 0.00060 0.02570 0.00001 112 3PX 0.00242 -0.00478 0.00593 0.00683 0.00000 113 3PY -0.00144 0.00332 -0.00339 0.00207 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.04357 115 4XX 0.00003 -0.00008 0.00015 -0.00096 0.00000 116 4YY -0.00017 0.00023 -0.00013 -0.00124 0.00000 117 4ZZ 0.00003 -0.00012 0.00013 -0.00102 0.00000 118 4XY 0.00007 -0.00017 0.00035 0.00089 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00174 121 9 O 1S -0.00008 -0.00016 -0.00014 -0.00087 0.00000 122 2S 0.00052 -0.00052 0.00036 0.00444 0.00000 123 2PX 0.00050 -0.00094 0.00129 0.00185 0.00000 124 2PY -0.00157 0.00585 -0.00421 0.00085 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.02864 126 3S -0.00073 0.00179 0.00187 -0.00801 0.00000 127 3PX -0.00019 0.00031 0.00123 -0.00113 0.00000 128 3PY -0.00109 0.00383 -0.00311 0.00571 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.02459 130 4XX 0.00006 0.00000 -0.00026 0.00039 0.00000 131 4YY 0.00021 -0.00051 0.00021 0.00027 0.00000 132 4ZZ 0.00011 -0.00016 -0.00005 0.00068 0.00000 133 4XY 0.00011 -0.00025 0.00000 -0.00001 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00188 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00098 136 10 H 1S -0.00017 0.00005 -0.00045 -0.00095 0.00000 137 2S -0.00085 0.00170 -0.00200 -0.00426 0.00000 138 11 H 1S 0.01284 -0.02732 0.00315 0.04879 0.00001 139 2S 0.01655 -0.02967 0.00043 0.09766 0.00001 140 12 H 1S -0.00902 0.02082 -0.01952 -0.02993 -0.00001 141 2S -0.01350 0.02848 -0.03858 -0.04895 -0.00001 142 13 H 1S 0.01227 -0.02707 0.00377 -0.04584 -0.00001 143 2S 0.01642 -0.03035 0.00381 -0.10067 -0.00001 144 14 H 1S -0.06023 0.11464 0.26980 0.00878 0.00002 145 2S -0.01390 0.02644 0.24031 0.01119 0.00002 146 15 N 1S 0.00212 -0.00451 0.00599 -0.00902 0.00000 147 2S -0.00433 0.00932 -0.01151 0.01895 0.00000 148 2PX -0.00704 0.01589 -0.01418 0.02510 0.00001 149 2PY 0.00457 -0.01259 0.01621 -0.01763 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.03505 151 3S -0.01663 0.03266 -0.05495 0.07358 0.00001 152 3PX -0.00355 0.01018 -0.01718 0.01020 0.00000 153 3PY 0.00638 -0.01398 0.02350 -0.02378 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02920 155 4XX 0.00106 -0.00231 0.00277 -0.00342 0.00000 156 4YY -0.00025 0.00055 -0.00045 0.00006 0.00000 157 4ZZ 0.00016 -0.00042 0.00068 -0.00063 0.00000 158 4XY -0.00054 0.00104 -0.00140 0.00161 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00094 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00087 161 16 H 1S 0.00427 -0.00951 0.00996 -0.01452 0.00000 162 2S 0.00477 -0.00986 0.01443 -0.02201 0.00000 163 17 H 1S -0.00213 0.00343 -0.00411 0.00513 0.00000 164 2S -0.00106 0.00182 -0.00545 -0.00469 0.00000 51 52 53 54 55 51 3S 0.23359 52 3PX 0.01538 0.04282 53 3PY -0.00380 -0.00247 0.04503 54 3PZ 0.00000 -0.00001 -0.00001 0.13814 55 4XX 0.00474 0.00598 0.00057 0.00000 0.00191 56 4YY -0.00457 -0.00378 -0.00008 0.00000 -0.00103 57 4ZZ -0.01169 -0.00134 0.00000 0.00000 -0.00012 58 4XY 0.00054 0.00059 -0.00400 0.00000 0.00012 59 4XZ 0.00000 0.00000 0.00000 -0.00483 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 61 5 C 1S 0.00129 0.00236 -0.01432 0.00000 0.00094 62 2S 0.03063 -0.02323 0.03691 0.00000 -0.00284 63 2PX 0.05514 -0.00984 0.06043 0.00000 -0.01171 64 2PY -0.12345 0.03709 -0.05614 -0.00002 0.00011 65 2PZ -0.00001 -0.00001 -0.00002 0.14944 0.00000 66 3S -0.01865 -0.02066 0.00764 0.00000 -0.00487 67 3PX 0.01053 0.00049 0.03063 0.00000 -0.00323 68 3PY -0.02160 0.00500 -0.00405 -0.00001 0.00007 69 3PZ 0.00000 -0.00001 -0.00001 0.10027 0.00000 70 4XX -0.00146 0.00359 -0.00123 0.00000 0.00098 71 4YY 0.00442 -0.00224 -0.00064 0.00000 -0.00088 72 4ZZ -0.00255 0.00101 -0.00110 0.00000 0.00010 73 4XY -0.00939 -0.00078 -0.00290 0.00000 -0.00048 74 4XZ 0.00000 0.00000 0.00000 0.00396 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00666 0.00000 76 6 C 1S -0.01508 0.00792 0.00622 0.00000 -0.00196 77 2S -0.00053 0.00188 -0.01628 0.00000 0.00459 78 2PX -0.03940 0.00752 -0.02423 0.00000 0.01008 79 2PY 0.04938 -0.00928 0.02909 0.00000 -0.00038 80 2PZ 0.00000 0.00000 0.00000 -0.01302 0.00000 81 3S -0.00155 0.01613 -0.00557 0.00000 0.00588 82 3PX 0.00630 0.00444 0.01068 0.00000 0.00320 83 3PY -0.02032 0.01428 -0.01314 0.00000 0.00268 84 3PZ 0.00000 0.00000 0.00000 -0.01232 0.00000 85 4XX -0.00095 -0.00061 0.00002 0.00000 0.00006 86 4YY 0.00220 -0.00058 0.00218 0.00000 -0.00037 87 4ZZ -0.00119 0.00052 -0.00035 0.00000 -0.00011 88 4XY -0.00551 0.00204 -0.00319 0.00000 0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00847 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00108 0.00000 91 7 C 1S -0.00431 0.00405 -0.00252 0.00000 -0.00047 92 2S 0.00379 -0.00466 0.00530 0.00000 0.00112 93 2PX -0.00380 0.01342 -0.00229 0.00000 0.00151 94 2PY 0.01173 -0.00833 -0.00588 0.00000 0.00025 95 2PZ 0.00000 0.00000 0.00000 -0.01609 0.00000 96 3S -0.00960 -0.00056 -0.00159 0.00000 0.00407 97 3PX -0.01026 0.00609 -0.00439 0.00000 0.00190 98 3PY -0.00236 -0.00161 0.01306 0.00001 0.00076 99 3PZ 0.00000 0.00000 0.00000 -0.01181 0.00000 100 4XX 0.00096 -0.00068 0.00024 0.00000 -0.00008 101 4YY -0.00119 0.00051 -0.00095 0.00000 -0.00001 102 4ZZ -0.00029 0.00046 -0.00010 0.00000 0.00002 103 4XY 0.00039 0.00008 0.00074 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00578 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00200 0.00000 106 8 O 1S -0.00451 0.00230 0.00254 0.00000 -0.00004 107 2S 0.00882 -0.00526 -0.00467 0.00000 0.00009 108 2PX -0.02746 0.01629 -0.01080 0.00000 0.00067 109 2PY 0.00264 -0.00698 0.01929 0.00000 -0.00071 110 2PZ 0.00000 0.00000 0.00000 0.04207 0.00000 111 3S 0.00930 -0.00427 0.00079 0.00000 0.00030 112 3PX -0.01828 0.01096 -0.00620 0.00000 0.00029 113 3PY 0.00246 -0.00386 0.01322 0.00000 -0.00050 114 3PZ 0.00000 0.00000 0.00000 0.03486 0.00000 115 4XX -0.00085 0.00080 -0.00084 0.00000 0.00002 116 4YY 0.00034 -0.00074 0.00090 0.00000 -0.00006 117 4ZZ -0.00024 0.00010 -0.00036 0.00000 0.00001 118 4XY -0.00107 0.00064 0.00034 0.00000 0.00005 119 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00158 0.00000 121 9 O 1S 0.00191 -0.00250 -0.00139 0.00000 0.00011 122 2S -0.00420 0.00326 0.00293 0.00000 -0.00013 123 2PX -0.00250 0.00157 0.00629 0.00000 -0.00012 124 2PY -0.01184 0.02038 0.01340 0.00000 -0.00010 125 2PZ -0.00001 0.00000 0.00000 0.02226 0.00000 126 3S -0.00960 0.01184 -0.00261 0.00000 -0.00117 127 3PX 0.00028 0.00097 0.00251 0.00000 -0.00036 128 3PY -0.00581 0.01153 0.01204 0.00000 0.00002 129 3PZ 0.00000 0.00000 0.00000 0.01840 0.00000 130 4XX 0.00006 0.00009 -0.00003 0.00000 0.00008 131 4YY 0.00058 -0.00151 -0.00019 0.00000 0.00006 132 4ZZ -0.00014 0.00002 0.00042 0.00000 0.00005 133 4XY -0.00017 -0.00032 -0.00056 0.00000 -0.00001 134 4XZ 0.00000 0.00000 0.00000 -0.00139 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00089 0.00000 136 10 H 1S 0.00323 -0.00322 -0.00449 0.00000 0.00012 137 2S 0.00546 -0.00273 -0.00167 0.00000 0.00036 138 11 H 1S -0.05782 0.00698 0.01169 0.00000 -0.00538 139 2S -0.05154 0.00515 0.02442 0.00000 -0.00474 140 12 H 1S 0.04136 -0.00501 -0.02498 0.00000 -0.00284 141 2S 0.03867 -0.00756 -0.03379 0.00000 -0.00405 142 13 H 1S -0.04133 0.00244 -0.00615 0.00000 -0.00604 143 2S -0.03910 0.00296 -0.02359 0.00000 -0.00577 144 14 H 1S 0.09862 0.08742 0.00254 0.00001 0.01674 145 2S 0.02717 0.07018 0.00501 0.00001 0.01538 146 15 N 1S -0.02052 0.00651 -0.00898 0.00000 0.00046 147 2S 0.03999 -0.01189 0.01844 0.00000 -0.00093 148 2PX 0.04933 -0.01095 0.02504 0.00001 -0.00160 149 2PY -0.03325 0.00593 -0.01965 0.00000 0.00208 150 2PZ 0.00000 0.00000 0.00000 -0.03650 0.00000 151 3S 0.06890 -0.02857 0.04069 0.00000 -0.00337 152 3PX 0.02742 -0.00778 0.01420 0.00000 -0.00131 153 3PY -0.02428 0.00781 -0.01793 0.00000 0.00226 154 3PZ 0.00000 0.00000 0.00000 -0.02879 0.00000 155 4XX -0.00245 0.00068 -0.00150 0.00000 0.00032 156 4YY 0.00150 -0.00033 0.00023 0.00000 -0.00013 157 4ZZ -0.00198 0.00069 -0.00083 0.00000 0.00005 158 4XY 0.00044 -0.00018 0.00060 0.00000 -0.00023 159 4XZ 0.00000 0.00000 0.00000 0.00041 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00096 0.00000 161 16 H 1S -0.01927 0.00469 -0.00965 0.00000 0.00127 162 2S -0.01844 0.00731 -0.00844 0.00000 0.00162 163 17 H 1S 0.01197 -0.00475 0.00398 0.00000 -0.00047 164 2S 0.00036 -0.00149 -0.00191 0.00000 -0.00120 56 57 58 59 60 56 4YY 0.00128 57 4ZZ 0.00033 0.00094 58 4XY -0.00004 -0.00001 0.00106 59 4XZ 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00094 61 5 C 1S -0.00414 0.00197 0.00488 0.00000 0.00000 62 2S 0.00658 -0.00451 -0.00987 0.00000 0.00000 63 2PX 0.00858 -0.00305 0.00003 0.00000 0.00000 64 2PY 0.00488 0.00594 0.01201 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00638 0.01420 66 3S 0.00716 -0.00191 -0.00786 0.00000 0.00000 67 3PX 0.00258 -0.00074 -0.00179 0.00000 0.00000 68 3PY 0.00178 0.00125 0.00275 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00412 0.01095 70 4XX -0.00061 0.00008 -0.00004 0.00000 0.00000 71 4YY 0.00070 -0.00027 0.00040 0.00000 0.00000 72 4ZZ -0.00029 0.00029 0.00036 0.00000 0.00000 73 4XY 0.00058 0.00038 0.00042 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00033 75 4YZ 0.00000 0.00000 0.00000 0.00026 -0.00004 76 6 C 1S 0.00106 -0.00001 0.00107 0.00000 0.00000 77 2S -0.00231 0.00041 -0.00198 0.00000 0.00000 78 2PX -0.00468 -0.00008 -0.00559 0.00000 0.00000 79 2PY -0.00005 0.00031 0.00071 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00231 0.00992 81 3S -0.00416 0.00020 -0.00433 0.00000 0.00000 82 3PX -0.00176 -0.00049 -0.00184 0.00000 0.00000 83 3PY -0.00105 0.00073 0.00237 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00111 0.00645 85 4XX 0.00012 -0.00010 -0.00035 0.00000 0.00000 86 4YY 0.00015 0.00000 0.00019 0.00000 0.00000 87 4ZZ 0.00003 0.00002 0.00014 0.00000 0.00000 88 4XY 0.00014 0.00014 0.00038 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00028 0.00069 90 4YZ 0.00000 0.00000 0.00000 0.00013 -0.00043 91 7 C 1S 0.00025 0.00000 0.00004 0.00000 0.00000 92 2S -0.00058 -0.00003 -0.00003 0.00000 0.00000 93 2PX -0.00096 0.00026 0.00023 0.00000 0.00000 94 2PY -0.00007 -0.00017 0.00018 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00026 0.00126 96 3S -0.00242 0.00000 0.00067 0.00000 0.00000 97 3PX -0.00110 0.00001 0.00062 0.00000 0.00000 98 3PY -0.00048 0.00002 -0.00021 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00038 0.00052 100 4XX 0.00003 0.00001 -0.00005 0.00000 0.00000 101 4YY 0.00002 0.00001 0.00006 0.00000 0.00000 102 4ZZ -0.00001 0.00001 0.00001 0.00000 0.00000 103 4XY -0.00001 0.00001 0.00010 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00011 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00011 106 8 O 1S -0.00005 0.00003 -0.00011 0.00000 0.00000 107 2S 0.00011 -0.00006 0.00023 0.00000 0.00000 108 2PX -0.00014 0.00022 0.00088 0.00000 0.00000 109 2PY 0.00020 -0.00007 -0.00051 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00028 -0.00091 111 3S 0.00002 -0.00005 0.00027 0.00000 0.00000 112 3PX 0.00003 0.00017 0.00061 0.00000 0.00000 113 3PY 0.00013 -0.00005 -0.00034 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00010 -0.00087 115 4XX -0.00001 0.00001 0.00002 0.00000 0.00000 116 4YY 0.00003 -0.00001 -0.00003 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00002 0.00000 0.00000 118 4XY -0.00002 0.00001 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00002 0.00001 121 9 O 1S -0.00005 -0.00008 0.00003 0.00000 0.00000 122 2S 0.00006 0.00006 -0.00010 0.00000 0.00000 123 2PX 0.00007 0.00000 -0.00035 0.00000 0.00000 124 2PY -0.00030 0.00036 -0.00002 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00050 126 3S 0.00067 0.00014 -0.00009 0.00000 0.00000 127 3PX 0.00019 0.00001 -0.00026 0.00000 0.00000 128 3PY -0.00028 0.00022 -0.00007 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00052 130 4XX -0.00005 0.00001 0.00004 0.00000 0.00000 131 4YY -0.00001 -0.00002 -0.00003 0.00000 0.00000 132 4ZZ -0.00003 0.00000 -0.00001 0.00000 0.00000 133 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00001 0.00004 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 136 10 H 1S -0.00004 -0.00004 0.00021 0.00000 0.00000 137 2S -0.00028 -0.00005 0.00015 0.00000 0.00000 138 11 H 1S 0.00810 0.00078 -0.00445 0.00000 0.00000 139 2S 0.00575 0.00123 -0.00693 0.00000 0.00000 140 12 H 1S 0.00025 -0.00014 -0.00113 0.00000 0.00000 141 2S 0.00106 -0.00044 -0.00044 0.00000 0.00000 142 13 H 1S 0.00870 0.00065 0.00375 0.00000 0.00000 143 2S 0.00680 0.00123 0.00661 0.00000 0.00000 144 14 H 1S -0.01085 -0.00616 0.00139 0.00000 0.00000 145 2S -0.00977 -0.00221 0.00132 0.00000 0.00000 146 15 N 1S -0.00002 0.00010 0.00004 0.00000 0.00000 147 2S 0.00007 -0.00019 -0.00010 0.00000 0.00000 148 2PX 0.00048 -0.00019 0.00036 0.00000 0.00000 149 2PY -0.00056 -0.00035 -0.00077 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00150 -0.00809 151 3S 0.00097 -0.00109 -0.00171 0.00000 0.00000 152 3PX 0.00043 -0.00012 0.00007 0.00000 0.00000 153 3PY -0.00105 0.00012 -0.00018 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00159 -0.00828 155 4XX -0.00013 0.00005 -0.00005 0.00000 0.00000 156 4YY 0.00006 -0.00001 0.00008 0.00000 0.00000 157 4ZZ -0.00002 0.00002 0.00000 0.00000 0.00000 158 4XY 0.00013 -0.00003 0.00006 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00022 160 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00033 161 16 H 1S -0.00054 0.00013 -0.00034 0.00000 0.00000 162 2S -0.00072 0.00023 -0.00020 0.00000 0.00000 163 17 H 1S 0.00034 -0.00031 0.00002 0.00000 0.00000 164 2S 0.00099 -0.00013 0.00062 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05211 62 2S -0.06086 0.32244 63 2PX -0.00248 0.00494 0.40318 64 2PY 0.00032 -0.00782 -0.00490 0.41953 65 2PZ 0.00000 0.00000 0.00000 0.00001 0.36652 66 3S -0.17132 0.25988 -0.04595 0.02197 0.00000 67 3PX 0.00414 0.00387 0.14291 -0.02273 -0.00001 68 3PY -0.00631 0.02838 0.01062 0.11836 -0.00002 69 3PZ 0.00000 0.00000 -0.00001 -0.00002 0.26217 70 4XX -0.01773 -0.00215 -0.01498 0.00244 0.00000 71 4YY -0.02013 0.00215 0.01657 0.00600 0.00000 72 4ZZ -0.01132 -0.01594 0.00028 -0.00087 0.00000 73 4XY -0.00162 0.00240 0.00201 0.01742 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00294 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00744 76 6 C 1S 0.01655 -0.03438 0.07817 0.00040 0.00001 77 2S -0.03423 0.06110 -0.16940 0.00505 -0.00001 78 2PX -0.07852 0.15580 -0.32276 0.00308 -0.00004 79 2PY -0.00164 0.00755 -0.00408 0.01745 -0.00002 80 2PZ -0.00001 0.00001 -0.00004 -0.00002 0.19131 81 3S 0.00805 0.01859 -0.11753 -0.05860 -0.00002 82 3PX -0.00345 0.02386 -0.03623 -0.01292 -0.00001 83 3PY -0.00229 -0.00680 -0.04473 0.06259 -0.00001 84 3PZ 0.00000 0.00000 -0.00002 -0.00001 0.11211 85 4XX -0.00730 0.01259 -0.00593 0.00024 0.00000 86 4YY 0.00371 -0.00851 0.01355 -0.00179 0.00000 87 4ZZ 0.00162 -0.00396 0.00514 0.00118 0.00000 88 4XY -0.00027 -0.00010 -0.00033 0.01327 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.01688 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00578 91 7 C 1S 0.00193 -0.00602 0.01006 0.00162 0.00000 92 2S -0.00489 0.01259 -0.02351 -0.00227 0.00000 93 2PX -0.00807 0.01703 -0.03675 -0.00552 0.00000 94 2PY -0.00247 0.00457 -0.00993 0.00134 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00230 96 3S -0.01529 0.03045 -0.09621 -0.00436 -0.00001 97 3PX -0.00534 0.01101 -0.03924 -0.00396 0.00000 98 3PY 0.00064 0.00019 0.01248 -0.02129 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00618 100 4XX -0.00027 0.00052 -0.00059 0.00010 0.00000 101 4YY 0.00054 -0.00151 0.00199 0.00038 0.00000 102 4ZZ -0.00009 -0.00011 -0.00024 0.00021 0.00000 103 4XY 0.00020 -0.00038 0.00007 0.00081 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00041 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00083 106 8 O 1S -0.00052 0.00078 -0.00240 -0.00021 0.00000 107 2S 0.00099 -0.00151 0.00302 0.00290 0.00000 108 2PX 0.00507 -0.01091 0.01667 0.00277 0.00000 109 2PY 0.00135 -0.00103 0.00633 -0.00028 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00053 111 3S 0.00370 -0.00557 0.02577 -0.01208 0.00000 112 3PX 0.00500 -0.01060 0.02210 0.00125 0.00000 113 3PY 0.00100 -0.00065 0.00727 -0.00329 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00130 115 4XX -0.00014 0.00010 -0.00102 0.00063 0.00000 116 4YY -0.00007 0.00017 -0.00043 0.00067 0.00000 117 4ZZ -0.00016 0.00010 -0.00113 0.00066 0.00000 118 4XY 0.00019 -0.00026 0.00087 -0.00024 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00024 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00039 121 9 O 1S -0.00066 0.00195 -0.00213 0.00082 0.00000 122 2S 0.00115 -0.00357 0.00455 -0.00353 0.00000 123 2PX 0.00041 -0.00163 0.00062 -0.00225 0.00000 124 2PY -0.00011 -0.00162 -0.00299 -0.00328 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00215 126 3S 0.00509 -0.01217 0.01456 0.00527 0.00000 127 3PX 0.00094 -0.00204 0.00256 0.00069 0.00000 128 3PY 0.00015 -0.00137 0.00040 -0.00574 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 130 4XX -0.00038 0.00068 -0.00115 -0.00022 0.00000 131 4YY -0.00032 0.00076 -0.00085 -0.00018 0.00000 132 4ZZ -0.00025 0.00033 -0.00053 -0.00048 0.00000 133 4XY -0.00002 0.00003 0.00043 0.00015 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 136 10 H 1S -0.00053 0.00162 -0.00120 0.00147 0.00000 137 2S -0.00250 0.00573 -0.01226 0.00134 0.00000 138 11 H 1S -0.00820 0.01903 0.01638 -0.03013 0.00000 139 2S -0.01349 0.02871 0.02730 -0.06192 -0.00001 140 12 H 1S -0.00114 0.00224 -0.00362 -0.00475 0.00000 141 2S 0.00223 -0.00374 0.00396 -0.00572 0.00000 142 13 H 1S -0.05998 0.11294 0.12854 0.23220 0.00004 143 2S -0.01343 0.02523 0.11628 0.21502 0.00004 144 14 H 1S 0.01360 -0.02872 -0.03576 0.02631 0.00000 145 2S 0.01817 -0.03308 -0.07316 0.04715 0.00000 146 15 N 1S -0.00416 0.00749 -0.01264 0.01068 0.00000 147 2S 0.00961 -0.01788 0.02677 -0.02348 0.00000 148 2PX 0.01614 -0.03243 0.04088 -0.02734 0.00001 149 2PY -0.00617 0.01149 -0.03653 0.00286 0.00001 150 2PZ 0.00000 0.00000 0.00001 0.00001 -0.10722 151 3S 0.01347 -0.01929 0.08720 -0.08232 0.00000 152 3PX 0.00752 -0.01571 0.01802 -0.01860 0.00001 153 3PY -0.00258 0.00312 -0.04877 0.00925 0.00001 154 3PZ 0.00000 0.00000 0.00000 0.00002 -0.11747 155 4XX -0.00196 0.00418 -0.00981 0.00372 0.00000 156 4YY 0.00133 -0.00266 0.00384 -0.00067 0.00000 157 4ZZ -0.00014 0.00001 -0.00094 0.00044 0.00000 158 4XY 0.00170 -0.00345 0.00834 -0.00138 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00446 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00548 161 16 H 1S -0.00986 0.02002 -0.03471 0.01437 0.00000 162 2S -0.01071 0.02102 -0.05108 0.02057 0.00000 163 17 H 1S 0.00737 -0.01495 0.02221 -0.01146 0.00000 164 2S 0.00392 -0.00857 0.03369 0.00973 0.00000 66 67 68 69 70 66 3S 0.27218 67 3PX -0.02935 0.06359 68 3PY 0.01718 -0.00200 0.04557 69 3PZ 0.00000 -0.00001 -0.00002 0.18962 70 4XX -0.00127 -0.00405 0.00043 0.00000 0.00117 71 4YY 0.00219 0.00408 0.00226 0.00000 -0.00072 72 4ZZ -0.01170 0.00007 -0.00173 0.00000 0.00019 73 4XY 0.00434 0.00004 0.00400 0.00000 -0.00015 74 4XZ 0.00000 0.00000 0.00000 -0.00214 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00493 0.00000 76 6 C 1S 0.01424 0.00640 -0.01841 0.00000 -0.00664 77 2S 0.01681 -0.03510 0.01453 0.00000 0.01255 78 2PX 0.18914 -0.12215 -0.00016 -0.00002 0.00901 79 2PY -0.01710 -0.01580 0.04947 -0.00001 -0.00037 80 2PZ 0.00001 -0.00002 -0.00001 0.13252 0.00000 81 3S -0.01370 -0.00714 -0.01850 0.00000 0.01028 82 3PX -0.00517 -0.00092 0.00508 0.00000 0.00211 83 3PY 0.02447 -0.02882 0.01021 -0.00001 0.00078 84 3PZ 0.00000 -0.00001 -0.00001 0.07949 0.00000 85 4XX 0.01518 -0.00335 0.00038 0.00000 -0.00004 86 4YY -0.01306 0.00596 0.00036 0.00000 -0.00032 87 4ZZ -0.00040 0.00054 -0.00107 0.00000 -0.00050 88 4XY 0.00254 -0.00075 0.00122 0.00000 0.00011 89 4XZ 0.00000 0.00000 0.00000 0.01250 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00452 0.00000 91 7 C 1S -0.00086 0.00320 -0.00478 0.00000 0.00045 92 2S 0.01118 -0.01167 0.00639 0.00000 -0.00068 93 2PX 0.07715 -0.03968 -0.01352 0.00000 -0.00010 94 2PY 0.00644 -0.00513 -0.00780 0.00000 -0.00001 95 2PZ 0.00001 0.00000 0.00000 0.00122 0.00000 96 3S 0.06522 -0.05447 -0.00189 -0.00001 0.00100 97 3PX 0.03641 -0.02379 -0.00776 0.00000 0.00063 98 3PY 0.00362 0.00027 -0.00402 0.00000 -0.00015 99 3PZ 0.00001 0.00000 0.00000 -0.00411 0.00000 100 4XX 0.00108 -0.00098 0.00026 0.00000 -0.00006 101 4YY -0.00316 0.00243 -0.00064 0.00000 0.00008 102 4ZZ 0.00120 -0.00063 -0.00039 0.00000 0.00006 103 4XY 0.00154 -0.00193 0.00112 0.00000 0.00001 104 4XZ 0.00000 0.00000 0.00000 -0.00042 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 106 8 O 1S 0.00986 -0.00635 -0.00130 0.00000 0.00011 107 2S -0.02350 0.01305 0.00572 0.00000 -0.00024 108 2PX -0.01481 0.02400 -0.01143 0.00000 0.00050 109 2PY -0.01656 -0.00450 0.02258 0.00000 -0.00054 110 2PZ 0.00000 0.00000 0.00000 0.00233 0.00000 111 3S -0.02161 0.01951 -0.00337 0.00000 -0.00047 112 3PX -0.01573 0.02167 -0.00887 0.00000 0.00026 113 3PY -0.00522 -0.00445 0.01172 0.00000 -0.00042 114 3PZ 0.00000 0.00000 0.00000 0.00229 0.00000 115 4XX 0.00118 -0.00025 -0.00051 0.00000 0.00003 116 4YY -0.00158 -0.00026 0.00167 0.00000 -0.00003 117 4ZZ 0.00051 -0.00055 -0.00009 0.00000 0.00004 118 4XY -0.00043 0.00070 -0.00003 0.00000 -0.00001 119 4XZ 0.00000 0.00000 0.00000 -0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00037 0.00000 121 9 O 1S -0.00357 0.00225 0.00093 0.00000 -0.00019 122 2S 0.00306 -0.00192 -0.00483 0.00000 0.00030 123 2PX 0.00589 -0.00759 0.00180 0.00000 -0.00003 124 2PY 0.06043 -0.03861 0.00074 0.00000 0.00041 125 2PZ 0.00001 0.00000 -0.00001 -0.00706 0.00000 126 3S -0.00027 0.00235 -0.00608 0.00000 0.00039 127 3PX 0.00186 -0.00320 0.00166 0.00000 -0.00011 128 3PY 0.03816 -0.02567 0.00097 0.00000 0.00016 129 3PZ 0.00001 0.00000 0.00000 -0.00531 0.00000 130 4XX 0.00219 -0.00112 -0.00041 0.00000 0.00002 131 4YY -0.00290 0.00153 0.00050 0.00000 -0.00002 132 4ZZ 0.00066 -0.00053 0.00006 0.00000 0.00003 133 4XY -0.00131 0.00128 -0.00010 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00000 136 10 H 1S -0.00638 0.00602 -0.00173 0.00000 -0.00002 137 2S 0.01014 -0.00784 0.00114 0.00000 -0.00005 138 11 H 1S 0.03641 0.02512 -0.01779 0.00000 0.00008 139 2S 0.03346 0.03218 -0.02297 0.00000 -0.00023 140 12 H 1S 0.01969 -0.00781 -0.00182 0.00000 -0.00030 141 2S 0.01227 -0.00141 -0.01022 0.00000 -0.00076 142 13 H 1S 0.09678 0.03249 0.07771 0.00001 -0.00458 143 2S 0.02703 0.02629 0.06085 0.00001 -0.00448 144 14 H 1S -0.05540 -0.00294 0.00581 0.00000 0.00834 145 2S -0.04895 -0.01482 0.01116 0.00000 0.00873 146 15 N 1S 0.02806 -0.00480 -0.01234 0.00000 -0.00037 147 2S -0.05612 0.00870 0.02220 0.00000 0.00037 148 2PX -0.09697 0.02132 0.00900 0.00001 0.00150 149 2PY 0.04328 -0.02387 -0.03181 0.00001 -0.00168 150 2PZ 0.00000 0.00001 0.00001 -0.09282 0.00000 151 3S -0.09583 0.04153 0.02014 0.00001 -0.00208 152 3PX -0.04777 0.00741 0.00599 0.00001 0.00067 153 3PY 0.03134 -0.02415 -0.01876 0.00001 0.00028 154 3PZ 0.00000 0.00001 0.00001 -0.09734 0.00000 155 4XX 0.00710 -0.00453 0.00123 0.00000 0.00022 156 4YY -0.00515 0.00190 -0.00020 0.00000 0.00008 157 4ZZ 0.00249 -0.00046 -0.00146 0.00000 -0.00007 158 4XY -0.00327 0.00243 -0.00139 0.00000 -0.00039 159 4XZ 0.00000 0.00000 0.00000 0.00317 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00386 0.00000 161 16 H 1S 0.05024 -0.01990 0.00387 0.00000 -0.00013 162 2S 0.04822 -0.02738 0.00405 0.00000 0.00104 163 17 H 1S -0.03211 0.00434 -0.00618 0.00000 -0.00080 164 2S -0.01401 0.00998 -0.00409 0.00000 -0.00115 71 72 73 74 75 71 4YY 0.00141 72 4ZZ -0.00003 0.00092 73 4XY 0.00049 -0.00017 0.00125 74 4XZ 0.00000 0.00000 0.00000 0.00049 75 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00034 76 6 C 1S 0.00308 0.00167 0.00010 0.00000 0.00000 77 2S -0.00762 -0.00425 0.00032 0.00000 0.00000 78 2PX -0.01221 -0.00716 -0.00137 0.00000 0.00000 79 2PY -0.00032 0.00040 -0.01052 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01127 0.00025 81 3S -0.00884 -0.00152 -0.00068 0.00000 0.00000 82 3PX -0.00275 -0.00114 -0.00241 0.00000 0.00000 83 3PY -0.00102 0.00046 0.00087 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00640 0.00029 85 4XX -0.00007 -0.00053 0.00013 0.00000 0.00000 86 4YY 0.00044 0.00039 -0.00016 0.00000 0.00000 87 4ZZ 0.00026 0.00026 0.00010 0.00000 0.00000 88 4XY 0.00021 -0.00008 0.00105 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00015 -0.00042 90 4YZ 0.00000 0.00000 0.00000 0.00014 0.00012 91 7 C 1S 0.00033 -0.00027 0.00063 0.00000 0.00000 92 2S -0.00088 0.00016 -0.00143 0.00000 0.00000 93 2PX -0.00133 -0.00032 -0.00273 0.00000 0.00000 94 2PY -0.00040 -0.00028 -0.00022 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00122 0.00055 96 3S -0.00316 -0.00088 -0.00182 0.00000 0.00000 97 3PX -0.00116 -0.00049 -0.00037 0.00000 0.00000 98 3PY -0.00039 0.00021 -0.00029 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00050 0.00051 100 4XX -0.00001 0.00000 -0.00012 0.00000 0.00000 101 4YY 0.00008 0.00000 0.00026 0.00000 0.00000 102 4ZZ -0.00002 -0.00002 -0.00001 0.00000 0.00000 103 4XY 0.00004 0.00004 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00051 0.00015 105 4YZ 0.00000 0.00000 0.00000 -0.00018 0.00005 106 8 O 1S -0.00008 -0.00005 -0.00006 0.00000 0.00000 107 2S 0.00020 0.00017 0.00019 0.00000 0.00000 108 2PX 0.00066 0.00020 0.00247 0.00000 0.00000 109 2PY 0.00034 0.00043 -0.00026 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00337 -0.00095 111 3S 0.00036 0.00034 0.00023 0.00000 0.00000 112 3PX 0.00067 0.00024 0.00190 0.00000 0.00000 113 3PY 0.00025 0.00026 -0.00030 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00271 -0.00086 115 4XX -0.00001 -0.00001 0.00002 0.00000 0.00000 116 4YY 0.00002 0.00001 -0.00002 0.00000 0.00000 117 4ZZ -0.00002 -0.00002 0.00001 0.00000 0.00000 118 4XY 0.00001 0.00003 0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00012 -0.00003 121 9 O 1S -0.00003 0.00008 0.00004 0.00000 0.00000 122 2S 0.00001 -0.00010 0.00000 0.00000 0.00000 123 2PX -0.00001 -0.00016 -0.00004 0.00000 0.00000 124 2PY 0.00005 -0.00013 -0.00131 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00232 -0.00067 126 3S 0.00080 -0.00009 0.00048 0.00000 0.00000 127 3PX 0.00013 -0.00005 -0.00010 0.00000 0.00000 128 3PY -0.00004 0.00000 -0.00110 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00178 -0.00054 130 4XX -0.00005 -0.00001 -0.00006 0.00000 0.00000 131 4YY -0.00005 0.00000 0.00007 0.00000 0.00000 132 4ZZ -0.00004 -0.00001 -0.00004 0.00000 0.00000 133 4XY 0.00002 0.00000 0.00008 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00013 0.00005 135 4YZ 0.00000 0.00000 0.00000 -0.00009 0.00003 136 10 H 1S -0.00005 0.00006 0.00007 0.00000 0.00000 137 2S -0.00033 -0.00006 -0.00050 0.00000 0.00000 138 11 H 1S -0.00250 -0.00010 -0.00071 0.00000 0.00000 139 2S -0.00298 -0.00036 -0.00199 0.00000 0.00000 140 12 H 1S 0.00081 0.00004 0.00050 0.00000 0.00000 141 2S 0.00197 -0.00001 0.00183 0.00000 0.00000 142 13 H 1S 0.01082 -0.00603 0.01250 0.00000 0.00000 143 2S 0.01024 -0.00210 0.01204 0.00000 0.00000 144 14 H 1S -0.00535 0.00075 -0.00513 0.00000 0.00000 145 2S -0.00725 0.00125 -0.00281 0.00000 0.00000 146 15 N 1S -0.00026 -0.00048 0.00203 0.00000 0.00000 147 2S 0.00036 0.00108 -0.00406 0.00000 0.00000 148 2PX 0.00056 0.00094 -0.00541 0.00000 0.00000 149 2PY -0.00040 -0.00056 0.00683 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00479 0.00388 151 3S 0.00199 0.00136 -0.00778 0.00000 0.00000 152 3PX 0.00038 0.00041 -0.00329 0.00000 0.00000 153 3PY -0.00151 -0.00012 0.00393 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00253 0.00327 155 4XX -0.00031 -0.00017 0.00014 0.00000 0.00000 156 4YY 0.00013 0.00008 0.00011 0.00000 0.00000 157 4ZZ -0.00002 0.00001 0.00015 0.00000 0.00000 158 4XY 0.00034 0.00017 0.00019 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 -0.00019 -0.00002 160 4YZ 0.00000 0.00000 0.00000 0.00035 -0.00003 161 16 H 1S -0.00086 -0.00056 0.00181 0.00000 0.00000 162 2S -0.00145 -0.00093 0.00118 0.00000 0.00000 163 17 H 1S 0.00100 0.00052 0.00109 0.00000 0.00000 164 2S 0.00192 0.00013 0.00253 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05119 77 2S -0.06600 0.34597 78 2PX -0.00631 0.01674 0.44022 79 2PY 0.01012 -0.01663 0.02342 0.40173 80 2PZ 0.00000 0.00000 0.00001 0.00001 0.32278 81 3S -0.15988 0.24228 -0.00628 -0.11436 -0.00002 82 3PX -0.01535 0.01162 0.05858 0.04865 0.00000 83 3PY 0.04878 -0.05133 0.07475 0.03279 -0.00001 84 3PZ 0.00001 -0.00001 0.00000 -0.00002 0.17740 85 4XX -0.01655 -0.00369 0.01376 -0.00164 0.00000 86 4YY -0.01651 -0.00294 -0.01653 0.00387 0.00000 87 4ZZ -0.01009 -0.01818 0.00229 -0.00280 0.00000 88 4XY -0.00052 0.00015 0.00069 -0.01942 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00108 91 7 C 1S -0.00382 0.00796 -0.01264 -0.01116 0.00000 92 2S 0.00821 -0.01795 0.03079 0.02860 0.00001 93 2PX 0.01388 -0.02698 0.04694 0.04883 0.00001 94 2PY 0.00479 -0.01075 0.01447 0.00965 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.02352 96 3S 0.02351 -0.03046 0.12551 0.03605 0.00001 97 3PX 0.00882 -0.00744 0.05022 0.00326 0.00000 98 3PY -0.00399 0.00671 -0.02344 -0.02914 -0.00001 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00600 100 4XX 0.00068 -0.00118 0.00039 0.00131 0.00000 101 4YY -0.00134 0.00293 -0.00293 -0.00448 0.00000 102 4ZZ -0.00015 0.00015 0.00033 0.00063 0.00000 103 4XY -0.00149 0.00290 -0.00379 -0.00519 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00940 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00354 106 8 O 1S 0.00083 -0.00161 0.00390 0.00335 0.00000 107 2S -0.00208 0.00333 -0.00556 -0.00519 0.00000 108 2PX -0.01057 0.02543 -0.02672 -0.04235 -0.00001 109 2PY -0.00311 0.00455 -0.01273 -0.00701 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00001 -0.05838 111 3S -0.00452 0.00927 -0.03906 -0.03259 -0.00001 112 3PX -0.00881 0.01994 -0.03269 -0.03603 -0.00001 113 3PY -0.00135 0.00202 -0.01236 -0.00657 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04684 115 4XX 0.00005 -0.00012 0.00153 0.00129 0.00000 116 4YY 0.00008 -0.00050 0.00103 0.00137 0.00000 117 4ZZ -0.00016 -0.00006 0.00153 0.00101 0.00000 118 4XY -0.00013 0.00033 -0.00109 -0.00048 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 120 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00202 121 9 O 1S -0.00043 0.00070 -0.00114 -0.00103 0.00000 122 2S 0.00024 -0.00068 0.00228 0.00101 0.00000 123 2PX 0.00341 -0.00933 0.01216 0.00639 0.00000 124 2PY 0.00033 -0.00115 0.00202 0.00578 0.00001 125 2PZ 0.00000 0.00000 0.00001 0.00001 -0.04083 126 3S 0.00177 -0.00076 -0.00079 0.01000 0.00000 127 3PX 0.00339 -0.00768 0.00589 0.00930 0.00000 128 3PY 0.00073 -0.00233 -0.00192 0.00430 0.00001 129 3PZ 0.00000 0.00000 0.00000 0.00001 -0.03012 130 4XX -0.00035 0.00038 0.00026 -0.00001 0.00000 131 4YY -0.00017 -0.00007 0.00098 -0.00150 0.00000 132 4ZZ -0.00040 0.00031 0.00049 -0.00009 0.00000 133 4XY -0.00028 0.00071 -0.00115 -0.00172 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00266 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00166 136 10 H 1S -0.00100 0.00329 -0.00453 -0.00157 0.00000 137 2S 0.00225 -0.00365 0.01009 0.00727 0.00000 138 11 H 1S -0.00036 0.00011 0.00266 -0.00393 0.00000 139 2S 0.00322 -0.00526 0.00296 -0.00443 0.00000 140 12 H 1S -0.00824 0.01795 -0.01593 -0.02732 -0.00001 141 2S -0.01575 0.02963 -0.03582 -0.05765 -0.00001 142 13 H 1S 0.01216 -0.02688 -0.04992 -0.01293 -0.00001 143 2S 0.02145 -0.03725 -0.08777 -0.04407 -0.00001 144 14 H 1S -0.00862 0.01997 0.03592 -0.00109 0.00000 145 2S -0.01411 0.02901 0.06403 -0.00429 0.00000 146 15 N 1S 0.01442 -0.02534 0.03456 -0.06200 -0.00001 147 2S -0.02576 0.04631 -0.07003 0.12861 0.00001 148 2PX -0.03493 0.07548 -0.06511 0.14101 0.00000 149 2PY 0.06735 -0.14152 0.14725 -0.25031 -0.00004 150 2PZ 0.00001 -0.00001 0.00000 -0.00004 0.15136 151 3S -0.03173 0.03828 -0.12762 0.20409 0.00002 152 3PX -0.02162 0.04047 -0.03011 0.08681 0.00000 153 3PY 0.03587 -0.06615 0.09888 -0.14445 -0.00002 154 3PZ 0.00000 -0.00001 0.00000 -0.00002 0.08547 155 4XX 0.00051 -0.00181 0.01274 -0.00005 0.00000 156 4YY -0.00436 0.00653 -0.00869 -0.00483 0.00000 157 4ZZ 0.00289 -0.00461 0.00385 -0.00613 0.00000 158 4XY 0.00463 -0.00820 -0.00524 -0.00815 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00584 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00955 161 16 H 1S 0.01225 -0.02966 0.04322 -0.03587 0.00000 162 2S 0.00422 -0.01167 0.06576 -0.02097 0.00000 163 17 H 1S 0.01363 -0.03115 0.00575 -0.05491 -0.00001 164 2S 0.00740 -0.01793 -0.02045 -0.07012 -0.00001 81 82 83 84 85 81 3S 0.25880 82 3PX -0.00483 0.04559 83 3PY -0.06153 0.00119 0.05551 84 3PZ -0.00001 0.00000 -0.00001 0.10054 85 4XX -0.00150 -0.00059 0.00298 0.00000 0.00151 86 4YY -0.00370 0.00163 -0.00421 0.00000 -0.00107 87 4ZZ -0.01061 -0.00113 0.00350 0.00000 0.00040 88 4XY 0.00184 -0.00360 0.00274 0.00000 0.00002 89 4XZ 0.00000 0.00000 0.00000 0.00154 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00252 0.00000 91 7 C 1S -0.00069 -0.00163 -0.00791 0.00000 -0.00265 92 2S -0.00949 0.00301 0.02058 0.00000 0.00533 93 2PX -0.09939 -0.02213 0.08127 0.00001 0.00710 94 2PY -0.05393 0.02422 0.03846 0.00001 0.00170 95 2PZ -0.00001 0.00000 0.00001 0.01377 0.00000 96 3S -0.04190 -0.01173 0.05833 0.00000 0.00856 97 3PX -0.02117 -0.01646 0.03016 0.00000 0.00302 98 3PY 0.02491 -0.02366 -0.00819 -0.00001 0.00143 99 3PZ 0.00000 -0.00001 0.00000 0.00369 0.00000 100 4XX -0.00509 0.00204 0.00222 0.00000 0.00019 101 4YY 0.00497 -0.00028 -0.00330 0.00000 -0.00049 102 4ZZ -0.00168 -0.00048 0.00097 0.00000 -0.00010 103 4XY 0.00508 -0.00545 -0.00225 0.00000 0.00027 104 4XZ 0.00000 0.00000 0.00000 0.00595 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00298 0.00000 106 8 O 1S -0.00526 -0.01076 0.00651 0.00000 0.00028 107 2S 0.01834 0.02229 -0.01787 0.00000 -0.00053 108 2PX 0.06346 -0.02005 -0.01398 0.00000 -0.00264 109 2PY 0.06333 -0.02566 -0.05271 0.00000 0.00015 110 2PZ 0.00002 -0.00001 -0.00001 -0.04635 0.00000 111 3S 0.01816 0.00918 -0.01502 0.00000 -0.00046 112 3PX 0.04619 -0.01391 -0.01204 0.00000 -0.00237 113 3PY 0.03173 -0.02051 -0.02826 0.00000 0.00033 114 3PZ 0.00001 -0.00001 0.00000 -0.03647 0.00000 115 4XX -0.00107 -0.00015 0.00164 0.00000 0.00000 116 4YY 0.00243 0.00022 -0.00283 0.00000 -0.00003 117 4ZZ -0.00180 0.00065 0.00103 0.00000 -0.00003 118 4XY 0.00256 -0.00133 -0.00072 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 -0.00049 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00167 0.00000 121 9 O 1S 0.01322 0.00438 0.00334 0.00000 0.00095 122 2S -0.02803 -0.00446 0.00215 0.00000 -0.00166 123 2PX -0.01629 -0.01475 -0.00904 0.00000 -0.00005 124 2PY -0.03378 -0.07528 -0.00078 0.00000 0.00098 125 2PZ -0.00003 0.00000 0.00002 -0.01705 0.00000 126 3S -0.04060 -0.00798 -0.00478 0.00000 -0.00481 127 3PX -0.01423 -0.00514 -0.00518 0.00000 -0.00034 128 3PY -0.02262 -0.05037 -0.00137 0.00000 0.00094 129 3PZ -0.00002 0.00000 0.00002 -0.01299 0.00000 130 4XX -0.00169 -0.00060 0.00236 0.00000 0.00026 131 4YY 0.00369 0.00365 -0.00120 0.00000 0.00013 132 4ZZ 0.00046 -0.00065 -0.00013 0.00000 0.00003 133 4XY 0.00218 0.00182 -0.00084 0.00000 -0.00005 134 4XZ 0.00000 0.00000 0.00000 0.00143 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00062 0.00000 136 10 H 1S 0.00270 0.01590 0.00883 0.00000 0.00024 137 2S -0.00877 0.00381 0.01260 0.00000 0.00200 138 11 H 1S 0.02102 0.00604 -0.00770 0.00000 -0.00020 139 2S 0.02191 0.01412 -0.01829 0.00000 -0.00041 140 12 H 1S 0.05200 -0.03484 -0.01804 -0.00001 0.00079 141 2S 0.05606 -0.03294 -0.01919 -0.00001 -0.00010 142 13 H 1S -0.06213 -0.01650 0.01459 0.00000 0.00287 143 2S -0.05861 -0.02798 0.01195 0.00000 -0.00063 144 14 H 1S 0.04720 0.02610 0.02238 0.00001 -0.00107 145 2S 0.04828 0.02779 0.02730 0.00001 -0.00035 146 15 N 1S 0.00312 -0.01375 0.02637 0.00000 0.00191 147 2S -0.01517 0.02678 -0.04975 0.00000 -0.00356 148 2PX -0.00504 0.01963 -0.00473 0.00000 -0.01693 149 2PY -0.07026 -0.00937 0.02758 0.00000 0.00195 150 2PZ -0.00001 0.00000 0.00000 0.04540 0.00000 151 3S -0.03317 0.05662 -0.07916 -0.00001 -0.00674 152 3PX -0.00740 0.00876 -0.00607 0.00000 -0.00901 153 3PY -0.02407 -0.00924 0.02380 0.00000 0.00251 154 3PZ 0.00000 0.00000 0.00000 0.01456 0.00000 155 4XX -0.00198 0.00115 0.00168 0.00000 0.00089 156 4YY 0.00486 -0.00142 -0.00300 0.00000 -0.00069 157 4ZZ -0.00068 -0.00142 0.00285 0.00000 0.00021 158 4XY -0.00521 -0.00174 -0.00073 0.00000 -0.00038 159 4XZ 0.00000 0.00000 0.00000 0.00315 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00539 0.00000 161 16 H 1S -0.00869 -0.00313 -0.00734 0.00000 0.00911 162 2S -0.00502 -0.00804 0.00834 0.00000 0.00537 163 17 H 1S -0.03718 0.00325 -0.00850 0.00000 -0.00600 164 2S -0.01004 -0.01165 -0.00441 0.00000 -0.00347 86 87 88 89 90 86 4YY 0.00174 87 4ZZ 0.00002 0.00115 88 4XY -0.00023 0.00028 0.00192 89 4XZ 0.00000 0.00000 0.00000 0.00110 90 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00193 91 7 C 1S 0.00144 -0.00053 -0.00101 0.00000 0.00000 92 2S -0.00284 0.00100 0.00188 0.00000 0.00000 93 2PX -0.00385 0.00124 0.00402 0.00000 0.00000 94 2PY -0.00052 0.00006 0.00040 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00103 -0.00530 96 3S -0.00786 0.00254 0.00221 0.00000 0.00000 97 3PX -0.00307 0.00105 0.00142 0.00000 0.00000 98 3PY -0.00165 -0.00018 0.00190 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00076 -0.00236 100 4XX 0.00002 -0.00002 0.00033 0.00000 0.00000 101 4YY 0.00025 -0.00010 -0.00030 0.00000 0.00000 102 4ZZ 0.00001 -0.00001 -0.00006 0.00000 0.00000 103 4XY -0.00037 -0.00009 0.00078 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00096 105 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00035 106 8 O 1S 0.00020 0.00011 0.00003 0.00000 0.00000 107 2S -0.00008 -0.00015 -0.00003 0.00000 0.00000 108 2PX 0.00168 -0.00018 -0.00215 0.00000 0.00000 109 2PY -0.00067 -0.00007 0.00168 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00016 0.00586 111 3S -0.00029 -0.00054 0.00155 0.00000 0.00000 112 3PX 0.00164 -0.00035 -0.00144 0.00000 0.00000 113 3PY -0.00051 -0.00007 0.00158 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00033 0.00500 115 4XX 0.00002 0.00003 -0.00012 0.00000 0.00000 116 4YY 0.00004 0.00002 -0.00004 0.00000 0.00000 117 4ZZ 0.00003 0.00000 -0.00005 0.00000 0.00000 118 4XY 0.00002 0.00002 -0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00003 -0.00003 120 4YZ 0.00000 0.00000 0.00000 0.00001 0.00013 121 9 O 1S -0.00040 0.00002 0.00000 0.00000 0.00000 122 2S 0.00105 0.00003 -0.00037 0.00000 0.00000 123 2PX 0.00101 0.00006 -0.00094 0.00000 0.00000 124 2PY -0.00135 0.00012 0.00416 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00043 0.00192 126 3S 0.00405 -0.00007 -0.00181 0.00000 0.00000 127 3PX 0.00091 0.00006 -0.00091 0.00000 0.00000 128 3PY -0.00108 0.00008 0.00286 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00223 130 4XX -0.00026 0.00000 0.00021 0.00000 0.00000 131 4YY -0.00010 0.00001 -0.00017 0.00000 0.00000 132 4ZZ -0.00006 -0.00001 0.00007 0.00000 0.00000 133 4XY -0.00001 -0.00003 -0.00017 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00006 -0.00013 135 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00007 136 10 H 1S -0.00065 0.00001 0.00007 0.00000 0.00000 137 2S -0.00186 0.00023 0.00094 0.00000 0.00000 138 11 H 1S 0.00134 -0.00013 -0.00133 0.00000 0.00000 139 2S 0.00205 -0.00016 -0.00266 0.00000 0.00000 140 12 H 1S -0.00267 -0.00012 0.00154 0.00000 0.00000 141 2S -0.00202 -0.00053 0.00210 0.00000 0.00000 142 13 H 1S 0.00010 0.00092 0.00842 0.00000 0.00000 143 2S 0.00207 0.00193 0.00935 0.00000 0.00000 144 14 H 1S -0.00107 -0.00007 0.00172 0.00000 0.00000 145 2S -0.00214 -0.00027 0.00218 0.00000 0.00000 146 15 N 1S -0.00494 0.00313 0.00614 0.00000 0.00000 147 2S 0.01051 -0.00606 -0.01281 0.00000 0.00000 148 2PX 0.01520 -0.00514 0.00250 0.00000 0.00000 149 2PY 0.00033 0.01032 0.01699 0.00000 0.00000 150 2PZ -0.00001 0.00001 0.00000 -0.01684 0.03163 151 3S 0.01649 -0.00770 -0.02115 0.00000 0.00000 152 3PX 0.00827 -0.00290 0.00061 0.00000 0.00000 153 3PY -0.00226 0.00556 0.00991 0.00000 0.00000 154 3PZ -0.00001 0.00000 0.00000 -0.01460 0.02736 155 4XX -0.00069 0.00013 -0.00030 0.00000 0.00000 156 4YY 0.00071 -0.00036 0.00047 0.00000 0.00000 157 4ZZ -0.00053 0.00042 0.00059 0.00000 0.00000 158 4XY 0.00061 0.00042 0.00057 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00008 0.00005 160 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00012 161 16 H 1S -0.00608 0.00128 -0.00488 0.00000 0.00000 162 2S -0.00538 0.00121 0.00013 0.00000 0.00000 163 17 H 1S 0.00884 0.00153 0.00604 0.00000 0.00000 164 2S 0.00400 0.00141 0.00663 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05201 92 2S -0.07484 0.37177 93 2PX -0.01370 0.02655 0.42637 94 2PY 0.01123 -0.02255 0.04750 0.38464 95 2PZ 0.00000 0.00000 0.00001 0.00001 0.29270 96 3S -0.11642 0.21895 0.14337 -0.01358 0.00000 97 3PX -0.03856 0.05133 0.12181 -0.05019 0.00000 98 3PY -0.02084 0.03118 0.00454 -0.04174 -0.00002 99 3PZ 0.00000 0.00000 0.00000 -0.00003 0.14911 100 4XX -0.01469 -0.00579 0.01384 0.01001 0.00000 101 4YY -0.01406 -0.00692 -0.01595 -0.00111 0.00000 102 4ZZ -0.00884 -0.02168 0.00684 0.00376 0.00000 103 4XY -0.00235 0.00540 0.00361 -0.02440 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00703 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00968 106 8 O 1S 0.01261 -0.01470 0.02356 0.04381 0.00001 107 2S -0.02363 0.02863 -0.05677 -0.09169 -0.00001 108 2PX -0.04583 0.09765 -0.00195 -0.23161 -0.00004 109 2PY -0.09503 0.21477 -0.22066 -0.26194 -0.00008 110 2PZ -0.00001 0.00002 -0.00004 -0.00008 0.30931 111 3S -0.00423 -0.04837 0.00647 -0.04671 0.00000 112 3PX -0.01933 0.03958 -0.00718 -0.12980 -0.00002 113 3PY -0.05423 0.11122 -0.10802 -0.13735 -0.00004 114 3PZ -0.00001 0.00001 -0.00002 -0.00004 0.18959 115 4XX 0.00114 0.00046 0.00773 -0.00305 0.00000 116 4YY -0.00676 0.01529 -0.01778 -0.00895 -0.00001 117 4ZZ 0.00365 -0.00459 0.00168 0.00663 0.00001 118 4XY -0.00602 0.01245 0.00017 -0.01573 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00985 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.01957 121 9 O 1S 0.00639 -0.00497 0.02453 -0.02979 0.00000 122 2S -0.01114 0.00817 -0.05627 0.06728 0.00001 123 2PX -0.03954 0.07908 -0.10022 0.15529 0.00002 124 2PY 0.06363 -0.14477 0.16572 -0.24114 -0.00005 125 2PZ 0.00001 -0.00002 0.00002 -0.00006 0.12827 126 3S 0.01034 -0.04881 -0.06887 0.04159 0.00000 127 3PX -0.01456 0.02904 -0.05930 0.09752 0.00001 128 3PY 0.04024 -0.08319 0.09786 -0.13994 -0.00003 129 3PZ 0.00001 -0.00001 0.00001 -0.00003 0.07117 130 4XX 0.00096 -0.00230 0.01310 -0.00297 0.00000 131 4YY -0.00798 0.01500 -0.01483 0.00830 0.00000 132 4ZZ 0.00273 -0.00367 0.00234 -0.00321 0.00000 133 4XY 0.00475 -0.00820 -0.00126 -0.00541 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00117 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01160 136 10 H 1S 0.00841 -0.01648 0.03360 -0.02285 0.00000 137 2S 0.00301 -0.00465 0.05890 -0.00569 0.00000 138 11 H 1S 0.00282 -0.00610 -0.00974 -0.00378 0.00000 139 2S 0.00543 -0.01056 -0.02008 -0.01106 0.00000 140 12 H 1S 0.00589 -0.01583 -0.02862 0.00381 0.00000 141 2S 0.01266 -0.03106 -0.03147 0.02312 0.00000 142 13 H 1S 0.00370 -0.00799 -0.01425 -0.00187 0.00000 143 2S 0.00789 -0.01589 -0.02147 -0.00255 0.00000 144 14 H 1S -0.00129 0.00351 0.00276 0.00103 0.00000 145 2S -0.00319 0.00737 0.00260 0.00397 0.00000 146 15 N 1S -0.00097 0.00128 0.00522 0.00018 0.00000 147 2S 0.00107 -0.00130 -0.00792 -0.00096 0.00000 148 2PX 0.00263 -0.00563 0.00141 -0.00596 0.00000 149 2PY -0.00496 0.00970 0.01561 0.00925 0.00001 150 2PZ 0.00000 0.00000 0.00000 0.00001 -0.05065 151 3S 0.00699 -0.01013 -0.05441 0.01028 0.00000 152 3PX 0.00225 -0.00649 -0.00335 -0.02083 0.00000 153 3PY -0.00687 0.01440 0.02549 0.00986 0.00001 154 3PZ 0.00000 0.00000 0.00000 0.00001 -0.04510 155 4XX -0.00078 0.00168 0.00256 0.00057 0.00000 156 4YY -0.00002 -0.00059 -0.00146 -0.00100 0.00000 157 4ZZ -0.00052 0.00065 0.00106 -0.00024 0.00000 158 4XY 0.00006 -0.00042 -0.00037 0.00012 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00037 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00113 161 16 H 1S -0.00067 0.00089 0.00391 -0.00381 0.00000 162 2S 0.00009 -0.00324 0.01039 -0.02898 0.00000 163 17 H 1S 0.00005 -0.00066 0.00160 0.00093 0.00000 164 2S 0.00230 -0.00605 -0.00711 -0.00230 0.00000 96 97 98 99 100 96 3S 0.22915 97 3PX 0.09212 0.09686 98 3PY 0.02945 0.00321 0.04500 99 3PZ 0.00001 0.00001 0.00000 0.07632 100 4XX -0.00250 -0.00841 -0.00007 0.00000 0.00382 101 4YY -0.00878 0.00598 -0.00306 0.00000 -0.00329 102 4ZZ -0.00820 -0.00202 -0.00141 0.00000 0.00110 103 4XY 0.00369 -0.00213 0.01246 0.00000 0.00118 104 4XZ 0.00000 0.00000 0.00000 -0.00388 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00524 0.00000 106 8 O 1S 0.02811 0.00464 -0.00337 0.00000 0.00253 107 2S -0.07742 -0.00168 0.02709 0.00000 -0.00681 108 2PX 0.09228 0.17695 -0.03882 0.00000 -0.04026 109 2PY 0.09492 -0.06203 0.08530 -0.00001 0.00215 110 2PZ 0.00001 0.00000 0.00001 0.16177 0.00000 111 3S -0.12047 0.00555 0.04159 0.00001 -0.00525 112 3PX 0.04214 0.10972 -0.02836 0.00000 -0.02667 113 3PY 0.05462 -0.03816 0.05479 0.00000 0.00358 114 3PZ 0.00001 0.00000 0.00001 0.09963 0.00000 115 4XX 0.00445 0.00686 -0.00352 0.00000 -0.00081 116 4YY 0.00613 -0.00582 0.00287 0.00000 0.00016 117 4ZZ -0.00127 -0.00061 -0.00208 0.00000 0.00020 118 4XY 0.00901 0.00766 0.00094 0.00000 -0.00149 119 4XZ 0.00000 0.00000 0.00000 0.00509 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.01015 0.00000 121 9 O 1S 0.00984 -0.01958 0.01102 0.00000 0.00371 122 2S -0.03453 0.04075 -0.03983 0.00000 -0.00738 123 2PX 0.04677 0.01105 0.03032 0.00000 -0.02322 124 2PY -0.00467 0.07516 0.08153 0.00001 0.00148 125 2PZ 0.00001 0.00002 -0.00003 0.06365 0.00000 126 3S -0.06750 0.08223 -0.06381 -0.00001 -0.02034 127 3PX 0.01119 -0.00074 0.01171 0.00000 -0.01188 128 3PY 0.00040 0.03776 0.06036 0.00001 0.00264 129 3PZ 0.00001 0.00001 -0.00002 0.03497 0.00000 130 4XX 0.00029 0.00210 -0.00075 0.00000 0.00160 131 4YY 0.00335 -0.00632 -0.00106 0.00000 0.00005 132 4ZZ -0.00049 -0.00082 0.00232 0.00000 0.00026 133 4XY -0.00687 -0.00291 -0.00324 0.00000 0.00099 134 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00585 0.00000 136 10 H 1S -0.02574 -0.00993 -0.03162 -0.00001 0.01240 137 2S 0.00447 -0.01700 0.00383 0.00000 0.01248 138 11 H 1S -0.02837 -0.01386 -0.00545 0.00000 0.00020 139 2S -0.03648 -0.01817 -0.00772 0.00000 0.00017 140 12 H 1S -0.03063 -0.01835 0.00187 0.00000 -0.00045 141 2S -0.04433 -0.00825 -0.00896 0.00000 -0.00407 142 13 H 1S -0.02543 -0.01043 -0.00793 0.00000 -0.00031 143 2S -0.03341 -0.00982 -0.00749 0.00000 -0.00110 144 14 H 1S 0.00610 0.00162 0.00043 0.00000 -0.00038 145 2S 0.01874 0.00613 0.00292 0.00000 -0.00047 146 15 N 1S 0.01553 0.01020 0.00381 0.00000 0.00004 147 2S -0.02669 -0.01885 -0.00732 0.00000 -0.00001 148 2PX -0.02288 0.00199 -0.00744 0.00000 -0.00095 149 2PY 0.04646 0.02585 0.00948 0.00001 0.00067 150 2PZ 0.00001 0.00000 0.00000 -0.02372 0.00000 151 3S -0.07100 -0.04803 -0.02780 -0.00001 0.00018 152 3PX -0.01340 0.00161 -0.00016 0.00000 -0.00074 153 3PY 0.04251 0.02148 0.00716 0.00001 0.00052 154 3PZ 0.00001 0.00000 0.00000 -0.02039 0.00000 155 4XX 0.00466 0.00131 -0.00022 0.00000 0.00007 156 4YY -0.00286 -0.00059 0.00138 0.00000 -0.00009 157 4ZZ 0.00214 0.00128 0.00042 0.00000 -0.00001 158 4XY -0.00112 0.00026 0.00103 0.00000 -0.00011 159 4XZ 0.00000 0.00000 0.00000 -0.00028 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00040 0.00000 161 16 H 1S 0.01312 -0.00011 0.00482 0.00000 0.00026 162 2S 0.02037 0.00959 0.01208 0.00000 0.00048 163 17 H 1S -0.00033 0.00538 0.00353 0.00000 -0.00021 164 2S -0.00907 0.00166 0.00719 0.00000 -0.00054 101 102 103 104 105 101 4YY 0.00452 102 4ZZ -0.00045 0.00170 103 4XY -0.00201 -0.00022 0.00536 104 4XZ 0.00000 0.00000 0.00000 0.00155 105 4YZ 0.00000 0.00000 0.00000 0.00042 0.00305 106 8 O 1S -0.00900 0.00433 -0.01000 0.00000 0.00000 107 2S 0.01670 -0.00963 0.01894 0.00000 0.00000 108 2PX 0.03290 -0.00978 -0.02331 0.00000 0.00001 109 2PY -0.01932 -0.01308 0.03321 0.00001 0.00000 110 2PZ 0.00001 -0.00001 0.00001 -0.01686 -0.03570 111 3S 0.02077 -0.00546 0.02262 0.00000 0.00000 112 3PX 0.02300 -0.00511 -0.01741 0.00000 0.00000 113 3PY -0.01327 -0.00610 0.02075 0.00000 0.00000 114 3PZ 0.00000 -0.00001 0.00000 -0.01155 -0.02514 115 4XX 0.00057 0.00009 -0.00141 0.00000 0.00000 116 4YY -0.00115 -0.00092 0.00109 0.00000 0.00000 117 4ZZ -0.00005 0.00038 -0.00078 0.00000 0.00000 118 4XY 0.00073 -0.00084 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 -0.00031 -0.00094 120 4YZ 0.00000 0.00000 0.00000 -0.00090 -0.00167 121 9 O 1S -0.00835 0.00284 0.00811 0.00000 0.00000 122 2S 0.01881 -0.00588 -0.01793 0.00000 0.00000 123 2PX 0.02310 -0.00830 -0.00562 0.00000 0.00000 124 2PY -0.00320 0.00955 0.03631 0.00001 -0.00001 125 2PZ -0.00001 0.00001 0.00001 -0.01486 0.03519 126 3S 0.03491 -0.00517 -0.02729 -0.00001 0.00001 127 3PX 0.01302 -0.00394 -0.00400 0.00000 0.00000 128 3PY -0.00400 0.00571 0.02537 0.00001 -0.00001 129 3PZ -0.00001 0.00001 0.00001 -0.01066 0.02722 130 4XX -0.00129 0.00037 0.00039 0.00000 0.00000 131 4YY -0.00031 -0.00098 -0.00079 0.00000 0.00000 132 4ZZ -0.00045 0.00032 0.00095 0.00000 0.00000 133 4XY -0.00078 0.00054 -0.00039 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00028 -0.00053 135 4YZ 0.00000 0.00000 0.00000 0.00077 -0.00113 136 10 H 1S -0.00973 0.00208 -0.00430 0.00000 0.00000 137 2S -0.01279 0.00261 0.00644 0.00000 0.00000 138 11 H 1S 0.00028 -0.00002 -0.00160 0.00000 0.00000 139 2S 0.00054 -0.00003 -0.00205 0.00000 0.00000 140 12 H 1S 0.00093 -0.00018 0.00056 0.00000 0.00000 141 2S 0.00638 0.00000 -0.00374 0.00000 0.00000 142 13 H 1S 0.00096 -0.00003 0.00045 0.00000 0.00000 143 2S 0.00224 0.00006 0.00043 0.00000 0.00000 144 14 H 1S -0.00005 0.00016 -0.00004 0.00000 0.00000 145 2S 0.00000 0.00008 -0.00029 0.00000 0.00000 146 15 N 1S 0.00014 -0.00010 0.00128 0.00000 0.00000 147 2S -0.00034 0.00021 -0.00260 0.00000 0.00000 148 2PX 0.00110 0.00007 0.00073 0.00000 0.00000 149 2PY -0.00097 -0.00041 0.00233 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00688 -0.00328 151 3S 0.00105 -0.00025 -0.00893 0.00000 0.00000 152 3PX 0.00068 0.00001 0.00265 0.00000 0.00000 153 3PY -0.00146 -0.00018 0.00135 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00742 -0.00293 155 4XX -0.00021 0.00001 -0.00004 0.00000 0.00000 156 4YY 0.00015 -0.00004 0.00037 0.00000 0.00000 157 4ZZ -0.00003 -0.00002 0.00012 0.00000 0.00000 158 4XY 0.00017 -0.00004 0.00017 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00013 -0.00007 160 4YZ 0.00000 0.00000 0.00000 -0.00031 -0.00018 161 16 H 1S -0.00052 0.00015 0.00032 0.00000 0.00000 162 2S -0.00111 0.00033 0.00533 0.00000 0.00000 163 17 H 1S 0.00024 -0.00015 0.00130 0.00000 0.00000 164 2S 0.00100 -0.00016 0.00214 0.00000 0.00000 106 107 108 109 110 106 8 O 1S 2.07828 107 2S -0.18105 0.49872 108 2PX 0.01921 -0.03878 0.74357 109 2PY 0.03732 -0.07896 -0.08335 0.64046 110 2PZ 0.00000 -0.00001 0.00000 0.00001 0.60889 111 3S -0.24198 0.59135 -0.10289 -0.21491 -0.00001 112 3PX 0.01657 -0.03006 0.48339 -0.08720 0.00000 113 3PY 0.03170 -0.06209 -0.08598 0.36883 0.00000 114 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.40932 115 4XX -0.01183 -0.01034 0.02355 -0.00953 0.00000 116 4YY -0.01094 -0.01088 -0.00655 0.03875 0.00000 117 4ZZ -0.01323 -0.00785 -0.00232 -0.00636 0.00001 118 4XY 0.00072 -0.00044 0.02892 0.00966 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.01628 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.03228 121 9 O 1S -0.00095 0.00115 -0.02382 0.01717 0.00000 122 2S 0.00147 0.00215 0.04620 -0.03967 0.00000 123 2PX -0.00520 0.01381 0.00454 -0.00504 0.00001 124 2PY -0.01686 0.03324 -0.08542 0.13685 0.00004 125 2PZ 0.00000 0.00001 -0.00001 0.00004 -0.15120 126 3S 0.00050 0.00023 0.19972 -0.12081 -0.00002 127 3PX -0.00680 0.01340 -0.01668 -0.01690 0.00000 128 3PY -0.00954 0.01834 -0.10114 0.11413 0.00003 129 3PZ 0.00000 0.00000 -0.00001 0.00003 -0.13888 130 4XX -0.00008 0.00040 -0.00711 -0.00326 0.00000 131 4YY -0.00063 0.00161 -0.00192 0.00828 0.00000 132 4ZZ -0.00077 0.00189 -0.00564 0.00185 0.00000 133 4XY 0.00077 -0.00153 0.00122 -0.00316 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00393 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00143 136 10 H 1S 0.00391 -0.00883 -0.01114 -0.02580 0.00000 137 2S -0.00406 0.00660 -0.10475 0.01268 0.00000 138 11 H 1S 0.00001 0.00057 0.00055 -0.00064 0.00000 139 2S 0.00173 -0.00234 0.00147 0.00884 0.00000 140 12 H 1S 0.00249 -0.00752 -0.00988 0.01193 0.00000 141 2S -0.01039 0.01860 0.04294 -0.05986 -0.00001 142 13 H 1S -0.00056 0.00185 0.00925 0.00084 0.00000 143 2S -0.00007 0.00032 0.02158 -0.00374 0.00000 144 14 H 1S -0.00031 0.00083 0.00213 -0.00213 0.00000 145 2S -0.00104 0.00253 0.00279 -0.00423 0.00000 146 15 N 1S -0.00025 0.00052 -0.00339 0.00334 0.00000 147 2S 0.00119 -0.00243 0.00827 -0.00695 0.00000 148 2PX -0.00143 0.00445 -0.00845 0.01130 0.00000 149 2PY -0.00021 -0.00023 -0.00465 -0.00043 -0.00001 150 2PZ 0.00000 0.00000 0.00000 -0.00001 0.05625 151 3S -0.00410 0.00984 0.01604 -0.02522 -0.00001 152 3PX -0.00144 0.00487 -0.01570 0.03206 0.00000 153 3PY 0.00315 -0.00701 0.00480 -0.00846 -0.00001 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.05521 155 4XX 0.00031 -0.00064 -0.00120 -0.00022 0.00000 156 4YY -0.00024 0.00049 0.00105 0.00168 0.00000 157 4ZZ 0.00010 -0.00015 0.00003 0.00052 0.00000 158 4XY -0.00015 0.00030 0.00024 0.00046 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00010 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00239 161 16 H 1S 0.00054 -0.00146 -0.00374 0.00236 0.00000 162 2S -0.00058 0.00141 -0.03150 0.04523 0.00001 163 17 H 1S -0.00080 0.00145 -0.00088 0.00363 0.00000 164 2S -0.00182 0.00335 0.00079 0.00755 0.00000 111 112 113 114 115 111 3S 0.75813 112 3PX -0.06317 0.31827 113 3PY -0.13271 -0.07443 0.21706 114 3PZ 0.00000 -0.00001 0.00000 0.27767 115 4XX -0.01270 0.01546 -0.00633 0.00000 0.00124 116 4YY -0.02167 -0.00610 0.02205 0.00000 -0.00040 117 4ZZ -0.00769 -0.00099 -0.00330 0.00000 0.00029 118 4XY -0.00534 0.01776 0.00403 0.00000 0.00077 119 4XZ 0.00000 0.00000 0.00000 0.01073 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.02127 0.00000 121 9 O 1S -0.00315 -0.01515 0.00825 0.00000 -0.00030 122 2S 0.00217 0.02711 -0.02046 0.00000 0.00110 123 2PX 0.03583 0.01202 0.00189 0.00001 -0.00419 124 2PY 0.10445 -0.07045 0.11000 0.00003 -0.00390 125 2PZ -0.00001 -0.00001 0.00003 -0.12911 0.00000 126 3S 0.00703 0.13147 -0.07132 -0.00002 0.00620 127 3PX 0.02919 -0.00492 -0.00655 0.00000 -0.00276 128 3PY 0.06498 -0.07598 0.08856 0.00003 -0.00436 129 3PZ -0.00001 -0.00002 0.00003 -0.11234 0.00000 130 4XX 0.00212 -0.00538 -0.00112 0.00000 0.00007 131 4YY -0.00418 -0.00127 0.00310 0.00000 -0.00029 132 4ZZ 0.00380 -0.00364 0.00157 0.00000 -0.00023 133 4XY -0.00309 0.00095 -0.00251 0.00000 0.00025 134 4XZ 0.00000 0.00000 0.00000 0.00275 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00050 0.00000 136 10 H 1S -0.02510 -0.01096 -0.01906 0.00000 0.00215 137 2S 0.01122 -0.07236 0.01170 0.00000 -0.00199 138 11 H 1S -0.00147 0.00158 -0.00111 0.00000 0.00000 139 2S -0.00858 0.00181 0.00398 0.00000 -0.00001 140 12 H 1S -0.00506 -0.00410 0.00863 0.00000 -0.00042 141 2S 0.03266 0.03505 -0.03692 0.00000 0.00113 142 13 H 1S -0.00030 0.00848 -0.00028 0.00000 0.00013 143 2S 0.00084 0.01792 -0.00287 0.00000 0.00032 144 14 H 1S 0.00085 0.00187 -0.00192 0.00000 0.00007 145 2S 0.00280 0.00191 -0.00373 0.00000 0.00002 146 15 N 1S 0.00283 -0.00347 0.00300 0.00000 -0.00022 147 2S -0.00770 0.00766 -0.00629 0.00000 0.00056 148 2PX 0.00565 -0.00616 0.00963 0.00000 -0.00021 149 2PY 0.00617 -0.00526 0.00203 -0.00001 -0.00044 150 2PZ 0.00000 0.00000 -0.00001 0.04724 0.00000 151 3S -0.00710 0.01565 -0.02284 0.00000 0.00081 152 3PX 0.00386 -0.01266 0.02158 0.00000 -0.00078 153 3PY -0.00320 0.00164 -0.00369 -0.00001 0.00033 154 3PZ 0.00000 0.00000 -0.00001 0.04596 0.00000 155 4XX -0.00160 -0.00123 -0.00026 0.00000 0.00004 156 4YY 0.00182 0.00105 0.00127 0.00000 -0.00008 157 4ZZ -0.00005 -0.00016 0.00040 0.00000 0.00000 158 4XY 0.00161 0.00039 0.00061 0.00000 -0.00007 159 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00194 0.00000 161 16 H 1S -0.00264 -0.00333 0.00061 0.00000 -0.00011 162 2S 0.00082 -0.02572 0.02969 0.00001 -0.00133 163 17 H 1S 0.00714 -0.00008 0.00425 0.00000 -0.00034 164 2S 0.01188 0.00204 0.00669 0.00000 -0.00062 116 117 118 119 120 116 4YY 0.00280 117 4ZZ -0.00008 0.00040 118 4XY 0.00044 -0.00031 0.00151 119 4XZ 0.00000 0.00000 0.00000 0.00047 120 4YZ 0.00000 0.00000 0.00000 0.00090 0.00179 121 9 O 1S -0.00014 -0.00048 -0.00010 0.00000 0.00000 122 2S 0.00049 0.00185 -0.00025 0.00000 0.00000 123 2PX 0.00308 0.00119 -0.00070 0.00000 0.00000 124 2PY -0.00203 -0.00225 0.00048 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00415 -0.00249 126 3S -0.00454 0.00300 0.00334 0.00000 0.00000 127 3PX 0.00106 0.00097 -0.00164 0.00000 0.00000 128 3PY 0.00052 -0.00149 -0.00103 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00395 -0.00350 130 4XX -0.00043 -0.00002 -0.00022 0.00000 0.00000 131 4YY 0.00102 -0.00012 0.00008 0.00000 0.00000 132 4ZZ -0.00009 -0.00006 -0.00016 0.00000 0.00000 133 4XY -0.00023 0.00003 -0.00010 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00014 0.00018 135 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00036 136 10 H 1S -0.00145 0.00008 -0.00077 0.00000 0.00000 137 2S -0.00024 -0.00039 -0.00315 0.00000 0.00000 138 11 H 1S 0.00026 0.00006 0.00010 0.00000 0.00000 139 2S 0.00099 0.00008 0.00018 0.00000 0.00000 140 12 H 1S -0.00006 -0.00102 -0.00143 0.00000 0.00000 141 2S -0.00408 -0.00040 -0.00076 0.00000 0.00000 142 13 H 1S 0.00022 0.00005 0.00010 0.00000 0.00000 143 2S -0.00020 0.00008 0.00025 0.00000 0.00000 144 14 H 1S -0.00015 0.00004 0.00025 0.00000 0.00000 145 2S -0.00021 0.00009 0.00027 0.00000 0.00000 146 15 N 1S -0.00004 -0.00001 -0.00019 0.00000 0.00000 147 2S 0.00003 0.00000 0.00043 0.00000 0.00000 148 2PX 0.00086 0.00034 0.00014 0.00000 0.00000 149 2PY -0.00034 -0.00011 -0.00033 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00021 0.00098 151 3S 0.00047 0.00030 0.00009 0.00000 0.00000 152 3PX 0.00173 0.00000 0.00011 0.00000 0.00000 153 3PY -0.00083 -0.00006 0.00012 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00016 0.00112 155 4XX 0.00002 0.00003 -0.00003 0.00000 0.00000 156 4YY 0.00001 -0.00006 0.00006 0.00000 0.00000 157 4ZZ 0.00001 -0.00001 0.00002 0.00000 0.00000 158 4XY -0.00003 -0.00003 0.00001 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 160 4YZ 0.00000 0.00000 0.00000 0.00002 0.00008 161 16 H 1S -0.00007 -0.00016 -0.00013 0.00000 0.00000 162 2S 0.00187 -0.00030 -0.00033 0.00000 0.00000 163 17 H 1S 0.00003 -0.00009 0.00005 0.00000 0.00000 164 2S -0.00002 -0.00024 -0.00001 0.00000 0.00000 121 122 123 124 125 121 9 O 1S 2.07481 122 2S -0.17797 0.50448 123 2PX -0.01496 0.02240 0.56948 124 2PY -0.03287 0.06716 0.04758 0.67930 125 2PZ -0.00001 0.00001 0.00000 -0.00002 0.78438 126 3S -0.24135 0.59050 0.12612 0.14586 0.00005 127 3PX -0.01042 0.02397 0.31240 0.02527 0.00000 128 3PY -0.02357 0.04963 0.04519 0.44278 -0.00003 129 3PZ -0.00001 0.00001 0.00000 -0.00002 0.57863 130 4XX -0.02226 0.01237 -0.02961 0.00565 0.00000 131 4YY -0.01351 -0.00741 0.00016 -0.03455 0.00000 132 4ZZ -0.01203 -0.01048 0.00093 0.00776 -0.00001 133 4XY 0.00046 -0.00067 -0.02925 -0.00970 0.00000 134 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.01015 135 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03344 136 10 H 1S -0.03205 0.07742 -0.30158 -0.09770 -0.00003 137 2S 0.01545 -0.03586 -0.15101 -0.00578 -0.00001 138 11 H 1S -0.00185 0.00369 0.00506 -0.00390 0.00000 139 2S -0.00279 0.00529 0.01002 0.00135 0.00000 140 12 H 1S -0.00047 0.00051 0.00529 -0.00337 0.00000 141 2S -0.00223 0.00450 0.00783 -0.04949 -0.00001 142 13 H 1S 0.00016 -0.00111 -0.00127 -0.00456 0.00000 143 2S -0.00114 0.00224 0.00108 -0.00409 0.00000 144 14 H 1S 0.00036 -0.00052 -0.00032 -0.00164 0.00000 145 2S 0.00149 -0.00201 -0.00130 -0.01015 0.00000 146 15 N 1S -0.00249 0.00642 0.00561 0.01446 0.00000 147 2S 0.00610 -0.01481 -0.01290 -0.02973 0.00000 148 2PX -0.01509 0.03445 0.02630 0.05066 0.00001 149 2PY -0.00082 0.00193 0.00020 0.00945 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00807 151 3S 0.01063 -0.02674 -0.02523 -0.11271 -0.00002 152 3PX -0.01554 0.02980 0.03049 0.07172 0.00000 153 3PY 0.00678 -0.01082 -0.00953 -0.00556 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.02177 155 4XX 0.00075 -0.00146 0.00023 -0.00008 0.00000 156 4YY -0.00049 0.00089 0.00047 0.00226 0.00000 157 4ZZ 0.00006 0.00026 0.00052 0.00150 0.00000 158 4XY -0.00082 0.00203 0.00267 0.00315 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00297 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00020 161 16 H 1S 0.00298 -0.00846 -0.00150 0.00278 0.00000 162 2S -0.01263 0.02048 0.02125 0.09174 0.00001 163 17 H 1S -0.00437 0.00961 0.00722 0.01720 0.00000 164 2S -0.00498 0.01081 0.00927 0.02083 0.00000 126 127 128 129 130 126 3S 0.77546 127 3PX 0.08323 0.17328 128 3PY 0.08864 0.02461 0.29348 129 3PZ 0.00003 0.00000 -0.00003 0.42896 130 4XX 0.00715 -0.01598 0.00365 0.00000 0.00245 131 4YY -0.01514 -0.00024 -0.02152 0.00000 -0.00036 132 4ZZ -0.01160 0.00033 0.00514 -0.00001 -0.00008 133 4XY -0.00529 -0.01579 -0.00722 0.00000 0.00134 134 4XZ 0.00000 0.00000 0.00000 -0.00773 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.02413 0.00000 136 10 H 1S 0.02113 -0.16262 -0.06798 -0.00002 0.01808 137 2S -0.09654 -0.08204 -0.00061 0.00000 0.00916 138 11 H 1S 0.01402 0.00516 -0.00380 0.00000 -0.00099 139 2S 0.02062 0.00832 -0.00061 0.00000 -0.00167 140 12 H 1S 0.00134 0.00560 -0.00171 0.00000 -0.00079 141 2S 0.01852 0.00686 -0.03634 -0.00001 -0.00135 142 13 H 1S 0.00548 0.00041 -0.00486 0.00000 -0.00038 143 2S 0.01370 0.00148 -0.00508 0.00000 -0.00069 144 14 H 1S -0.00252 -0.00045 -0.00084 0.00000 0.00011 145 2S -0.00921 -0.00204 -0.00594 0.00000 0.00029 146 15 N 1S 0.00619 0.00173 0.00874 0.00000 -0.00005 147 2S -0.01539 -0.00485 -0.01770 0.00000 0.00012 148 2PX 0.07108 0.01570 0.03272 0.00000 -0.00191 149 2PY -0.00343 -0.00344 0.00710 0.00000 0.00052 150 2PZ 0.00001 0.00000 0.00000 0.01778 0.00000 151 3S -0.02435 -0.00843 -0.07336 -0.00001 -0.00164 152 3PX 0.05724 0.01784 0.04742 0.00000 -0.00146 153 3PY -0.02173 -0.00834 -0.00350 0.00000 0.00095 154 3PZ 0.00000 0.00000 0.00000 0.02621 0.00000 155 4XX -0.00277 0.00010 0.00002 0.00000 0.00008 156 4YY 0.00146 0.00009 0.00163 0.00000 -0.00001 157 4ZZ 0.00018 0.00015 0.00088 0.00000 -0.00001 158 4XY 0.00322 0.00142 0.00226 0.00000 -0.00008 159 4XZ 0.00000 0.00000 0.00000 -0.00215 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00019 0.00000 161 16 H 1S -0.02205 -0.00058 0.00323 0.00000 0.00105 162 2S 0.02313 0.01170 0.06216 0.00000 0.00076 163 17 H 1S 0.01911 0.00314 0.01251 0.00000 -0.00036 164 2S 0.01756 0.00417 0.01445 0.00000 -0.00034 131 132 133 134 135 131 4YY 0.00243 132 4ZZ -0.00016 0.00051 133 4XY 0.00030 -0.00014 0.00176 134 4XZ 0.00000 0.00000 0.00000 0.00018 135 4YZ 0.00000 0.00000 0.00000 0.00038 0.00157 136 10 H 1S 0.00312 -0.00334 0.01627 0.00000 0.00000 137 2S 0.00098 0.00087 0.00688 0.00000 0.00000 138 11 H 1S -0.00006 -0.00029 0.00002 0.00000 0.00000 139 2S -0.00026 -0.00025 -0.00005 0.00000 0.00000 140 12 H 1S 0.00028 -0.00043 0.00001 0.00000 0.00000 141 2S 0.00105 -0.00110 0.00081 0.00000 0.00000 142 13 H 1S -0.00005 -0.00039 0.00038 0.00000 0.00000 143 2S -0.00040 -0.00053 0.00037 0.00000 0.00000 144 14 H 1S 0.00017 0.00005 -0.00009 0.00000 0.00000 145 2S 0.00088 0.00017 0.00012 0.00000 0.00000 146 15 N 1S -0.00083 0.00043 -0.00125 0.00000 0.00000 147 2S 0.00177 -0.00079 0.00264 0.00000 0.00000 148 2PX -0.00556 0.00071 -0.00574 0.00000 0.00000 149 2PY 0.00036 0.00020 -0.00072 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00007 0.00210 151 3S 0.00555 -0.00164 0.00508 0.00000 0.00000 152 3PX -0.00479 0.00075 -0.00427 0.00000 0.00000 153 3PY 0.00075 0.00013 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00043 0.00118 155 4XX 0.00016 -0.00001 0.00013 0.00000 0.00000 156 4YY -0.00015 0.00002 -0.00013 0.00000 0.00000 157 4ZZ -0.00008 0.00004 -0.00013 0.00000 0.00000 158 4XY -0.00018 -0.00001 -0.00020 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00006 0.00013 160 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 161 16 H 1S 0.00180 -0.00038 0.00267 0.00000 0.00000 162 2S -0.00305 0.00072 -0.00125 0.00000 0.00000 163 17 H 1S -0.00131 0.00009 -0.00148 0.00000 0.00000 164 2S -0.00131 0.00017 -0.00132 0.00000 0.00000 136 137 138 139 140 136 10 H 1S 0.18812 137 2S 0.07915 0.06082 138 11 H 1S -0.00295 -0.00675 0.21659 139 2S -0.00677 -0.01013 0.17033 0.15207 140 12 H 1S -0.00202 -0.00022 -0.02215 -0.02248 0.21486 141 2S 0.00165 -0.00935 -0.01970 -0.02062 0.15270 142 13 H 1S 0.00075 -0.00246 -0.00986 -0.02177 0.00140 143 2S -0.00071 -0.00608 -0.02262 -0.03695 0.00614 144 14 H 1S 0.00045 0.00075 -0.02120 -0.02117 -0.01093 145 2S 0.00192 0.00190 -0.02160 -0.02109 -0.02408 146 15 N 1S -0.00392 -0.00107 -0.00135 -0.00155 0.00328 147 2S 0.00851 0.00281 0.00344 0.00380 -0.00661 148 2PX -0.02007 -0.02040 0.00204 0.00322 -0.00414 149 2PY -0.00186 0.00207 -0.00181 -0.00341 0.01100 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.02109 -0.00089 0.01098 0.02253 -0.02808 152 3PX -0.02301 -0.01509 0.00146 0.00382 -0.00238 153 3PY 0.00406 0.00639 -0.00142 -0.00616 0.01319 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00108 -0.00027 -0.00067 -0.00033 156 4YY -0.00057 -0.00076 -0.00022 -0.00045 0.00149 157 4ZZ -0.00044 -0.00005 0.00008 0.00007 0.00034 158 4XY -0.00154 -0.00111 0.00021 0.00034 0.00060 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00299 0.00910 -0.00082 -0.00135 -0.00112 162 2S -0.01659 0.00151 -0.00270 -0.00258 -0.00023 163 17 H 1S -0.00645 -0.00611 -0.00038 -0.00094 0.00567 164 2S -0.00707 -0.00616 -0.00343 -0.00465 0.01101 141 142 143 144 145 141 2S 0.13904 142 13 H 1S 0.00570 0.21747 143 2S 0.01769 0.17585 0.16451 144 14 H 1S -0.02143 -0.02306 -0.02408 0.21776 145 2S -0.03506 -0.02373 -0.02475 0.17048 0.15273 146 15 N 1S 0.00240 0.00734 0.00836 0.00244 0.00355 147 2S -0.00548 -0.01673 -0.01731 -0.00452 -0.00712 148 2PX -0.01138 -0.02184 -0.01446 -0.00612 -0.01577 149 2PY 0.01811 0.00799 0.02856 0.00938 0.01721 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.02150 -0.03432 -0.03905 -0.02445 -0.03116 152 3PX -0.01180 -0.01456 -0.01129 -0.00891 -0.01424 153 3PY 0.01718 -0.00185 0.01056 0.01302 0.01920 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX -0.00092 0.00041 -0.00085 0.00147 0.00261 156 4YY 0.00230 0.00031 0.00174 -0.00041 -0.00093 157 4ZZ 0.00015 0.00017 0.00041 0.00031 0.00039 158 4XY 0.00107 0.00117 0.00288 -0.00095 -0.00155 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00128 0.00642 0.00017 0.00529 0.01123 162 2S -0.01190 0.00357 -0.00244 0.00790 0.01213 163 17 H 1S 0.00901 -0.00072 0.01375 -0.00204 -0.00347 164 2S 0.01508 0.01830 0.02809 -0.00540 -0.00775 146 147 148 149 150 146 15 N 1S 2.05678 147 2S -0.10897 0.37109 148 2PX 0.00387 -0.01027 0.50242 149 2PY -0.00069 0.00724 0.00744 0.46829 150 2PZ 0.00000 0.00000 -0.00001 -0.00003 0.68240 151 3S -0.20567 0.44149 0.00858 -0.06571 -0.00001 152 3PX 0.00042 -0.00369 0.27129 -0.00515 -0.00002 153 3PY 0.00555 -0.00717 -0.02078 0.25229 -0.00004 154 3PZ 0.00000 0.00000 -0.00003 -0.00004 0.56562 155 4XX -0.02144 0.00955 -0.01938 0.00578 0.00000 156 4YY -0.01926 0.00450 0.01390 0.00600 0.00000 157 4ZZ -0.00817 -0.01823 -0.00045 0.00111 0.00000 158 4XY -0.00160 0.00370 0.00593 0.01668 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00318 160 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00297 161 16 H 1S -0.05517 0.11713 -0.28162 0.01320 -0.00002 162 2S 0.00155 -0.00572 -0.11348 0.01018 -0.00001 163 17 H 1S -0.05380 0.11450 0.15791 0.23766 0.00004 164 2S -0.00290 0.00420 0.08862 0.12714 0.00002 151 152 153 154 155 151 3S 0.57840 152 3PX 0.00611 0.15162 153 3PY -0.05837 -0.01837 0.14227 154 3PZ -0.00001 -0.00003 -0.00005 0.47446 155 4XX 0.00885 -0.01016 0.00428 0.00000 0.00155 156 4YY 0.00459 0.00720 0.00249 0.00000 -0.00040 157 4ZZ -0.02130 -0.00035 0.00119 0.00000 -0.00029 158 4XY 0.00267 0.00299 0.00800 0.00000 -0.00016 159 4XZ 0.00000 0.00000 0.00000 0.00191 0.00000 160 4YZ 0.00000 0.00000 0.00000 -0.00124 0.00000 161 16 H 1S 0.11971 -0.14799 0.01740 -0.00001 0.01488 162 2S -0.02942 -0.05195 0.01075 0.00000 0.00616 163 17 H 1S 0.10564 0.08107 0.11595 0.00002 -0.00074 164 2S -0.01414 0.04492 0.06248 0.00001 -0.00291 156 157 158 159 160 156 4YY 0.00104 157 4ZZ -0.00016 0.00101 158 4XY 0.00054 -0.00012 0.00097 159 4XZ 0.00000 0.00000 0.00000 0.00012 160 4YZ 0.00000 0.00000 0.00000 -0.00017 0.00029 161 16 H 1S -0.00645 -0.00505 -0.00197 0.00000 0.00000 162 2S -0.00381 0.00049 -0.00165 0.00000 0.00000 163 17 H 1S 0.00966 -0.00511 0.01191 0.00000 0.00000 164 2S 0.00560 -0.00012 0.00662 0.00000 0.00000 161 162 163 164 161 16 H 1S 0.19660 162 2S 0.07200 0.05127 163 17 H 1S -0.04658 -0.03424 0.20532 164 2S -0.04598 -0.02055 0.09659 0.05821 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05113 2 2S -0.01305 0.32242 3 2PX 0.00000 0.00000 0.39687 4 2PY 0.00000 0.00000 0.00000 0.41717 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.39269 6 3S -0.03375 0.22697 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02932 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03465 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15532 10 4XX -0.00139 -0.00184 0.00000 0.00000 0.00000 11 4YY -0.00139 -0.00153 0.00000 0.00000 0.00000 12 4ZZ -0.00090 -0.01084 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00049 -0.00074 -0.00179 0.00000 17 2S -0.00049 0.01030 0.01087 0.02757 0.00000 18 2PX -0.00074 0.01180 0.00166 0.02762 0.00000 19 2PY -0.00186 0.02932 0.02965 0.04281 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.01858 21 3S -0.00082 0.01633 0.01554 0.03154 0.00000 22 3PX -0.00030 0.00328 -0.00148 0.01264 0.00000 23 3PY -0.00126 0.01847 0.01671 0.00586 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.02640 25 4XX 0.00000 -0.00028 -0.00042 -0.00011 0.00000 26 4YY -0.00011 0.00158 0.00221 -0.00050 0.00000 27 4ZZ 0.00000 -0.00034 -0.00028 -0.00058 0.00000 28 4XY -0.00015 0.00175 0.00010 0.00242 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00082 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00160 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00007 -0.00021 -0.00010 0.00000 33 2PX 0.00000 -0.00028 -0.00051 -0.00029 0.00000 34 2PY 0.00000 -0.00005 -0.00010 -0.00005 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 36 3S 0.00004 -0.00127 -0.00335 -0.00053 0.00000 37 3PX 0.00013 -0.00271 -0.00373 -0.00127 0.00000 38 3PY -0.00003 0.00001 -0.00005 0.00003 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00193 40 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00002 0.00007 0.00004 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 48 2PX 0.00000 -0.00002 -0.00010 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 51 3S 0.00004 -0.00060 -0.00091 0.00000 0.00000 52 3PX 0.00005 -0.00062 -0.00013 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00030 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00129 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00008 -0.00020 -0.00013 0.00000 63 2PX 0.00000 -0.00028 -0.00049 -0.00031 0.00000 64 2PY 0.00000 -0.00005 -0.00007 -0.00005 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00008 -0.00194 -0.00497 -0.00065 0.00000 67 3PX 0.00025 -0.00378 -0.00549 -0.00124 0.00000 68 3PY -0.00007 0.00055 -0.00011 0.00030 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 70 4XX 0.00000 0.00000 0.00002 0.00002 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00006 0.00004 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00046 -0.00051 -0.00191 0.00000 77 2S -0.00046 0.01029 0.00761 0.03125 0.00000 78 2PX -0.00061 0.00981 -0.00019 0.02618 0.00000 79 2PY -0.00177 0.02750 0.02068 0.05105 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01720 81 3S 0.00009 0.00738 0.01150 0.03881 0.00000 82 3PX 0.00057 -0.00274 0.00416 0.01535 0.00000 83 3PY -0.00041 0.01067 0.01519 0.00389 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02515 85 4XX 0.00001 -0.00041 -0.00022 -0.00025 0.00000 86 4YY -0.00012 0.00175 0.00190 -0.00094 0.00000 87 4ZZ 0.00000 -0.00029 -0.00019 -0.00053 0.00000 88 4XY -0.00012 0.00146 -0.00001 0.00282 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00027 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 91 7 C 1S 0.00000 -0.00033 -0.00201 -0.00002 0.00000 92 2S -0.00036 0.00920 0.03824 0.00035 0.00000 93 2PX -0.00165 0.02867 0.08226 0.00127 0.00000 94 2PY -0.00004 0.00056 0.00254 0.00079 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00891 96 3S 0.00033 0.00135 0.04923 0.00052 0.00000 97 3PX 0.00063 -0.00022 0.01684 -0.00013 0.00000 98 3PY 0.00004 -0.00027 0.00195 0.01328 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.01055 100 4XX -0.00022 0.00361 0.00418 0.00029 0.00000 101 4YY 0.00000 -0.00072 -0.00226 0.00002 0.00000 102 4ZZ 0.00000 -0.00013 -0.00026 0.00000 0.00000 103 4XY -0.00001 0.00020 0.00076 0.00134 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00236 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 -0.00001 -0.00005 -0.00001 0.00000 108 2PX 0.00000 -0.00008 -0.00031 -0.00006 0.00000 109 2PY 0.00000 -0.00001 -0.00003 -0.00001 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 111 3S 0.00001 -0.00016 -0.00031 -0.00138 0.00000 112 3PX 0.00011 -0.00258 -0.00571 -0.00181 0.00000 113 3PY -0.00001 0.00012 0.00034 -0.00024 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00116 115 4XX 0.00000 0.00000 0.00001 0.00003 0.00000 116 4YY 0.00000 0.00000 -0.00002 0.00001 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 -0.00002 -0.00010 -0.00001 0.00000 123 2PX 0.00000 -0.00006 -0.00025 -0.00002 0.00000 124 2PY 0.00000 -0.00002 -0.00010 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 126 3S 0.00003 -0.00097 -0.00475 -0.00078 0.00000 127 3PX 0.00005 -0.00143 -0.00381 -0.00072 0.00000 128 3PY 0.00002 -0.00050 -0.00203 -0.00005 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00075 130 4XX 0.00000 0.00003 0.00019 0.00003 0.00000 131 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00021 0.00091 0.00001 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00012 0.00022 0.00021 0.00000 140 12 H 1S 0.00000 -0.00022 -0.00002 -0.00072 0.00000 141 2S 0.00025 -0.00375 0.00010 -0.00990 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00011 0.00017 0.00025 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00001 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00002 0.00000 -0.00012 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 -0.00009 0.00000 -0.00041 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 151 3S 0.00002 -0.00045 0.00003 -0.00535 0.00000 152 3PX 0.00000 0.00000 0.00012 0.00004 0.00000 153 3PY 0.00005 -0.00105 0.00004 -0.00634 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00281 155 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 156 4YY 0.00000 0.00003 0.00000 0.00018 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 161 16 H 1S 0.00000 0.00000 0.00000 -0.00002 0.00000 162 2S 0.00001 -0.00021 0.00015 -0.00085 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00012 0.00002 0.00047 0.00000 6 7 8 9 10 6 3S 0.38232 7 3PX 0.00000 0.08260 8 3PY 0.00000 0.00000 0.06026 9 3PZ 0.00000 0.00000 0.00000 0.19336 10 4XX -0.00076 0.00000 0.00000 0.00000 0.00142 11 4YY -0.00274 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00724 0.00000 0.00000 0.00000 0.00006 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00017 0.00051 -0.00109 0.00000 0.00000 17 2S 0.00927 0.00254 0.01156 0.00000 -0.00019 18 2PX 0.00774 0.00629 0.00452 0.00000 -0.00048 19 2PY 0.02082 0.00387 -0.00002 0.00000 0.00021 20 2PZ 0.00000 0.00000 0.00000 0.02707 0.00000 21 3S 0.01915 -0.01063 0.00069 0.00000 -0.00139 22 3PX -0.01056 -0.00010 -0.00112 0.00000 -0.00047 23 3PY 0.00194 -0.00084 0.00235 0.00000 -0.00050 24 3PZ 0.00000 0.00000 0.00000 0.04015 0.00000 25 4XX -0.00051 0.00012 -0.00030 0.00000 0.00003 26 4YY 0.00135 -0.00064 -0.00007 0.00000 -0.00021 27 4ZZ -0.00052 -0.00010 -0.00029 0.00000 0.00001 28 4XY 0.00086 0.00001 0.00005 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00064 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00112 0.00000 31 3 C 1S -0.00001 -0.00029 0.00001 0.00000 0.00000 32 2S -0.00069 0.00245 -0.00064 0.00000 0.00002 33 2PX -0.00205 0.00526 -0.00010 0.00000 0.00012 34 2PY -0.00201 -0.00033 -0.00059 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00193 0.00000 36 3S -0.00581 0.01008 -0.00195 0.00000 0.00030 37 3PX -0.00982 0.00656 -0.00032 0.00000 0.00054 38 3PY -0.00135 0.00050 0.00017 0.00000 -0.00003 39 3PZ 0.00000 0.00000 0.00000 -0.00902 0.00000 40 4XX 0.00007 0.00027 0.00007 0.00000 0.00000 41 4YY 0.00000 -0.00029 0.00006 0.00000 0.00000 42 4ZZ 0.00003 -0.00009 0.00000 0.00000 0.00000 43 4XY 0.00014 0.00007 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00004 0.00015 0.00000 0.00000 0.00000 47 2S -0.00080 -0.00209 0.00001 0.00000 0.00000 48 2PX -0.00203 -0.00165 0.00000 0.00000 0.00000 49 2PY -0.00001 0.00003 -0.00071 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00133 0.00000 51 3S -0.00427 -0.00809 0.00003 0.00000 -0.00004 52 3PX -0.00363 -0.00285 0.00000 0.00000 0.00002 53 3PY -0.00003 0.00004 -0.00160 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00657 0.00000 55 4XX -0.00002 0.00030 0.00000 0.00000 0.00000 56 4YY 0.00002 -0.00005 0.00000 0.00000 0.00000 57 4ZZ 0.00002 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00002 -0.00016 0.00008 0.00000 0.00000 62 2S -0.00124 0.00098 -0.00144 0.00000 0.00002 63 2PX -0.00327 0.00559 -0.00242 0.00000 0.00011 64 2PY -0.00209 -0.00145 -0.00080 0.00000 0.00001 65 2PZ 0.00000 0.00000 0.00000 0.00034 0.00000 66 3S -0.00409 0.00633 -0.00341 0.00000 0.00028 67 3PX -0.00755 0.00546 -0.00191 0.00000 0.00053 68 3PY -0.00097 0.00109 0.00008 0.00000 0.00001 69 3PZ 0.00000 0.00000 0.00000 0.00076 0.00000 70 4XX 0.00000 0.00024 -0.00006 0.00000 0.00000 71 4YY 0.00005 -0.00023 0.00015 0.00000 0.00000 72 4ZZ 0.00003 -0.00005 0.00001 0.00000 0.00000 73 4XY 0.00014 0.00016 0.00006 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 6 C 1S 0.00120 0.00129 0.00025 0.00000 0.00000 77 2S -0.00015 -0.00143 0.00577 0.00000 -0.00026 78 2PX 0.00805 0.00895 0.00837 0.00000 -0.00024 79 2PY 0.02612 0.00999 0.00335 0.00000 -0.00070 80 2PZ 0.00000 0.00000 0.00000 0.02849 0.00000 81 3S -0.01148 0.00272 -0.00763 0.00000 -0.00091 82 3PX -0.00312 -0.00414 0.00148 0.00000 -0.00018 83 3PY -0.00319 -0.00313 0.00031 0.00000 -0.00193 84 3PZ 0.00000 0.00000 0.00000 0.04459 0.00000 85 4XX -0.00050 0.00012 -0.00101 0.00000 0.00003 86 4YY 0.00161 -0.00077 0.00070 0.00000 -0.00014 87 4ZZ -0.00010 0.00032 -0.00020 0.00000 0.00001 88 4XY 0.00094 -0.00023 0.00017 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00185 0.00000 91 7 C 1S -0.00047 0.00044 -0.00026 0.00000 -0.00019 92 2S 0.01505 0.00534 0.00210 0.00000 0.00362 93 2PX 0.02699 0.00261 -0.00178 0.00000 0.00293 94 2PY 0.00235 0.00351 0.01580 0.00000 0.00017 95 2PZ 0.00000 0.00000 0.00000 0.01180 0.00000 96 3S -0.00397 -0.02090 0.00185 0.00000 0.00449 97 3PX -0.03782 -0.00811 -0.00064 0.00000 0.00242 98 3PY 0.00104 -0.00036 -0.00981 0.00000 0.00011 99 3PZ 0.00000 0.00000 0.00000 0.01315 0.00000 100 4XX 0.00868 0.00464 0.00001 0.00000 -0.00006 101 4YY -0.00558 -0.00383 -0.00013 0.00000 -0.00004 102 4ZZ 0.00019 0.00014 -0.00009 0.00000 -0.00006 103 4XY 0.00029 0.00005 -0.00109 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00207 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 106 8 O 1S 0.00004 -0.00019 0.00008 0.00000 0.00000 107 2S -0.00090 0.00231 -0.00044 0.00000 0.00000 108 2PX -0.00777 -0.00860 -0.00068 0.00000 0.00001 109 2PY 0.00107 -0.00031 0.00146 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00142 0.00000 111 3S -0.00197 0.00797 -0.00499 0.00000 0.00000 112 3PX -0.03444 -0.02288 -0.00398 0.00000 0.00009 113 3PY 0.00608 0.00006 0.00146 0.00000 0.00001 114 3PZ 0.00000 0.00000 0.00000 -0.00786 0.00000 115 4XX -0.00050 -0.00059 -0.00019 0.00000 0.00000 116 4YY 0.00020 0.00006 0.00040 0.00000 0.00000 117 4ZZ 0.00001 0.00000 -0.00009 0.00000 0.00000 118 4XY -0.00029 -0.00039 0.00005 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 121 9 O 1S 0.00013 0.00022 -0.00005 0.00000 0.00000 122 2S -0.00179 -0.00314 0.00122 0.00000 0.00000 123 2PX -0.00267 -0.00330 -0.00012 0.00000 0.00001 124 2PY -0.00021 0.00252 0.00000 0.00000 0.00001 125 2PZ 0.00000 0.00000 0.00000 -0.00063 0.00000 126 3S -0.01680 -0.02019 0.00427 0.00000 -0.00009 127 3PX -0.00914 -0.00613 0.00012 0.00000 0.00006 128 3PY -0.00221 0.00629 -0.00141 0.00000 0.00015 129 3PZ 0.00000 0.00000 0.00000 -0.00383 0.00000 130 4XX 0.00059 0.00051 0.00013 0.00000 0.00000 131 4YY 0.00007 0.00053 -0.00001 0.00000 0.00000 132 4ZZ 0.00006 0.00001 -0.00006 0.00000 0.00000 133 4XY -0.00005 -0.00016 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 136 10 H 1S 0.00024 0.00066 0.00007 0.00000 0.00000 137 2S 0.00361 0.00441 -0.00005 0.00000 0.00001 138 11 H 1S 0.00010 -0.00004 0.00019 0.00000 0.00000 139 2S 0.00123 -0.00046 0.00181 0.00000 -0.00002 140 12 H 1S -0.00289 -0.00042 0.00155 0.00000 -0.00001 141 2S -0.01588 -0.00062 -0.00905 0.00000 -0.00038 142 13 H 1S 0.00011 -0.00001 0.00024 0.00000 0.00000 143 2S 0.00142 0.00020 0.00248 0.00000 -0.00002 144 14 H 1S 0.00001 0.00002 0.00000 0.00000 0.00000 145 2S 0.00022 0.00067 0.00000 0.00000 0.00001 146 15 N 1S 0.00008 0.00001 0.00003 0.00000 0.00000 147 2S -0.00146 -0.00007 -0.00052 0.00000 0.00000 148 2PX -0.00001 -0.00028 -0.00006 0.00000 0.00000 149 2PY -0.00330 -0.00012 -0.00222 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00214 0.00000 151 3S -0.00750 -0.00030 -0.00259 0.00000 -0.00006 152 3PX -0.00001 -0.00049 -0.00006 0.00000 0.00000 153 3PY -0.01001 -0.00028 -0.00465 0.00000 -0.00018 154 3PZ 0.00000 0.00000 0.00000 -0.01386 0.00000 155 4XX -0.00008 0.00000 -0.00023 0.00000 0.00000 156 4YY 0.00025 0.00000 0.00048 0.00000 0.00000 157 4ZZ 0.00005 0.00000 -0.00001 0.00000 0.00000 158 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 161 16 H 1S -0.00041 -0.00005 -0.00164 0.00000 0.00000 162 2S -0.00030 -0.00167 -0.00588 0.00000 0.00003 163 17 H 1S 0.00011 0.00003 0.00028 0.00000 0.00000 164 2S 0.00126 0.00019 0.00186 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00119 12 4ZZ 0.00007 0.00085 13 4XY 0.00000 0.00000 0.00099 14 4XZ 0.00000 0.00000 0.00000 0.00033 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 C 1S -0.00011 0.00000 -0.00014 0.00000 0.00000 17 2S 0.00150 -0.00032 0.00171 0.00000 0.00000 18 2PX 0.00201 -0.00018 -0.00003 0.00000 0.00000 19 2PY -0.00132 -0.00051 0.00197 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00037 0.00134 21 3S 0.00253 -0.00077 0.00087 0.00000 0.00000 22 3PX 0.00059 -0.00005 -0.00001 0.00000 0.00000 23 3PY -0.00036 -0.00047 0.00012 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00022 0.00097 25 4XX -0.00013 0.00000 0.00000 0.00000 0.00000 26 4YY 0.00016 -0.00003 -0.00006 0.00000 0.00000 27 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 28 4XY -0.00016 -0.00003 0.00004 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00000 0.00001 0.00000 0.00000 33 2PX -0.00002 0.00000 0.00006 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.00001 36 3S -0.00017 0.00003 0.00002 0.00000 0.00000 37 3PX -0.00025 0.00003 0.00004 0.00000 0.00000 38 3PY 0.00001 0.00000 0.00001 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00009 0.00013 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00002 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00001 0.00000 0.00000 63 2PX -0.00002 0.00000 0.00008 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 66 3S -0.00017 0.00004 0.00012 0.00000 0.00000 67 3PX -0.00027 0.00008 0.00013 0.00000 0.00000 68 3PY -0.00004 -0.00001 0.00003 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00004 0.00015 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00011 0.00000 -0.00011 0.00000 0.00000 77 2S 0.00172 -0.00031 0.00145 0.00000 0.00000 78 2PX 0.00184 -0.00019 -0.00003 0.00000 0.00000 79 2PY 0.00024 -0.00060 0.00188 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00022 0.00141 81 3S 0.00237 -0.00052 0.00073 0.00000 0.00000 82 3PX 0.00028 0.00008 -0.00020 0.00000 0.00000 83 3PY 0.00167 -0.00044 0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00011 0.00085 85 4XX -0.00012 0.00001 0.00000 0.00000 0.00000 86 4YY 0.00010 -0.00003 -0.00013 0.00000 0.00000 87 4ZZ -0.00004 0.00001 -0.00002 0.00000 0.00000 88 4XY -0.00005 -0.00003 0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 91 7 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 2S -0.00048 -0.00025 0.00011 0.00000 0.00000 93 2PX -0.00119 -0.00061 0.00015 0.00000 0.00000 94 2PY 0.00002 -0.00002 0.00069 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00092 0.00002 96 3S -0.00220 -0.00027 0.00006 0.00000 0.00000 97 3PX -0.00158 -0.00017 0.00007 0.00000 0.00000 98 3PY -0.00002 0.00000 -0.00022 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00057 0.00001 100 4XX -0.00005 -0.00006 -0.00004 0.00000 0.00000 101 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 -0.00011 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 105 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00002 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00002 0.00001 0.00003 0.00000 0.00000 112 3PX 0.00017 0.00003 0.00036 0.00000 0.00000 113 3PY 0.00002 0.00000 0.00002 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00012 0.00002 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00009 0.00002 0.00005 0.00000 0.00000 127 3PX 0.00007 0.00002 0.00017 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00006 0.00002 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00001 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00015 0.00000 -0.00001 0.00000 0.00000 141 2S 0.00095 0.00007 -0.00005 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00001 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00001 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00004 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00022 0.00001 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 153 3PY 0.00064 0.00002 -0.00001 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00005 0.00001 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05333 17 2S -0.01414 0.33205 18 2PX 0.00000 0.00000 0.43602 19 2PY 0.00000 0.00000 0.00000 0.42652 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.31301 21 3S -0.03281 0.22378 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06131 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.09736 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.11668 25 4XX -0.00140 -0.00120 0.00000 0.00000 0.00000 26 4YY -0.00155 0.00066 0.00000 0.00000 0.00000 27 4ZZ -0.00088 -0.01160 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00059 -0.00299 0.00000 0.00000 32 2S -0.00058 0.01175 0.04294 0.00000 0.00000 33 2PX -0.00297 0.04454 0.10259 0.00001 0.00000 34 2PY 0.00000 0.00001 0.00002 0.00193 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02384 36 3S 0.00067 0.00428 0.04240 0.00004 0.00000 37 3PX -0.00090 0.01766 0.02005 -0.00002 0.00000 38 3PY 0.00000 0.00000 0.00003 0.00220 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.03567 40 4XX -0.00029 0.00366 0.00275 0.00000 0.00000 41 4YY 0.00000 -0.00065 -0.00162 0.00000 0.00000 42 4ZZ 0.00000 -0.00036 -0.00090 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00001 0.00228 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00194 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00011 -0.00034 -0.00010 0.00000 48 2PX 0.00000 -0.00028 -0.00059 -0.00011 0.00000 49 2PY 0.00000 -0.00014 -0.00038 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00007 -0.00009 -0.00234 -0.00156 0.00000 52 3PX -0.00017 0.00076 0.00033 -0.00006 0.00000 53 3PY 0.00010 -0.00167 -0.00331 -0.00044 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00038 55 4XX 0.00000 0.00003 0.00014 0.00002 0.00000 56 4YY 0.00000 -0.00001 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00002 0.00010 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 63 2PX 0.00000 -0.00001 0.00001 -0.00005 0.00000 64 2PY 0.00000 -0.00003 -0.00005 -0.00005 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00006 -0.00105 -0.00042 -0.00185 0.00000 67 3PX 0.00002 -0.00025 0.00014 -0.00128 0.00000 68 3PY 0.00012 -0.00169 -0.00057 -0.00084 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00173 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 0.00000 -0.00035 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 79 2PY 0.00000 -0.00029 -0.00001 -0.00084 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 81 3S -0.00001 -0.00104 0.00000 -0.00641 0.00000 82 3PX -0.00001 0.00011 -0.00060 0.00054 0.00000 83 3PY -0.00026 0.00160 0.00025 0.00095 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 85 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 86 4YY 0.00000 0.00003 0.00000 0.00019 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00008 -0.00029 -0.00007 0.00000 93 2PX 0.00000 -0.00026 -0.00073 -0.00019 0.00000 94 2PY 0.00000 0.00000 0.00002 0.00002 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 96 3S 0.00010 -0.00148 -0.00629 -0.00105 0.00000 97 3PX 0.00024 -0.00287 -0.00744 -0.00095 0.00000 98 3PY -0.00002 0.00034 0.00461 -0.00010 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 100 4XX 0.00000 0.00002 0.00007 0.00002 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00002 0.00006 0.00003 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00007 -0.00060 0.00001 0.00000 112 3PX 0.00001 -0.00042 -0.00116 -0.00001 0.00000 113 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00020 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00002 0.00001 0.00000 127 3PX 0.00000 0.00001 0.00003 0.00002 0.00000 128 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 -0.00021 -0.00059 -0.00013 0.00000 139 2S 0.00025 -0.00351 -0.00767 -0.00182 0.00000 140 12 H 1S -0.00205 0.03222 0.02629 0.07507 0.00000 141 2S -0.00116 0.01107 0.01524 0.04217 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00001 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00017 0.00050 0.00005 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00002 0.00001 0.00009 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 153 3PY 0.00000 0.00004 0.00002 0.00018 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.30054 22 3PX 0.00000 0.05084 23 3PY 0.00000 0.00000 0.09827 24 3PZ 0.00000 0.00000 0.00000 0.13583 25 4XX -0.00243 0.00000 0.00000 0.00000 0.00093 26 4YY 0.00332 0.00000 0.00000 0.00000 -0.00017 27 4ZZ -0.00793 0.00000 0.00000 0.00000 0.00006 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00086 -0.00110 0.00001 0.00000 -0.00028 32 2S 0.00411 0.01824 0.00000 0.00000 0.00350 33 2PX 0.02107 0.01407 -0.00009 0.00000 0.00166 34 2PY -0.00008 0.00004 0.00838 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.03478 0.00000 36 3S -0.02872 0.00883 0.00004 0.00000 0.00385 37 3PX -0.00337 0.00130 -0.00004 0.00000 0.00078 38 3PY -0.00005 0.00002 0.00181 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.05741 0.00000 40 4XX 0.00317 0.00089 -0.00001 0.00000 -0.00003 41 4YY -0.00156 -0.00155 0.00000 0.00000 -0.00001 42 4ZZ -0.00039 -0.00056 0.00000 0.00000 -0.00007 43 4XY 0.00000 0.00000 0.00071 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00122 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00007 0.00006 -0.00011 0.00000 0.00000 47 2S -0.00007 -0.00200 0.00064 0.00000 0.00001 48 2PX -0.00302 -0.00419 0.00151 0.00000 0.00004 49 2PY 0.00106 -0.00057 0.00034 0.00000 0.00005 50 2PZ 0.00000 0.00000 0.00000 -0.00037 0.00000 51 3S 0.00552 -0.00317 -0.00011 0.00000 0.00002 52 3PX 0.00009 -0.00110 0.00137 0.00000 0.00012 53 3PY -0.00030 -0.00235 -0.00002 0.00000 0.00007 54 3PZ 0.00000 0.00000 0.00000 -0.00222 0.00000 55 4XX 0.00023 0.00053 -0.00011 0.00000 0.00000 56 4YY -0.00011 -0.00020 0.00005 0.00000 0.00000 57 4ZZ -0.00001 0.00000 -0.00003 0.00000 0.00000 58 4XY 0.00013 0.00011 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 61 5 C 1S 0.00005 0.00003 0.00009 0.00000 0.00000 62 2S -0.00081 -0.00031 -0.00117 0.00000 0.00000 63 2PX -0.00034 0.00018 -0.00113 0.00000 0.00000 64 2PY -0.00172 -0.00058 -0.00053 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00160 0.00000 66 3S -0.00750 -0.00153 -0.00747 0.00000 0.00004 67 3PX -0.00125 0.00004 -0.00358 0.00000 0.00005 68 3PY -0.00715 -0.00092 -0.00064 0.00000 -0.00002 69 3PZ 0.00000 0.00000 0.00000 -0.00848 0.00000 70 4XX 0.00001 0.00004 -0.00007 0.00000 0.00000 71 4YY 0.00004 -0.00009 0.00015 0.00000 0.00000 72 4ZZ 0.00001 0.00001 0.00001 0.00000 0.00000 73 4XY 0.00000 0.00001 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 6 C 1S -0.00005 0.00001 -0.00007 0.00000 0.00000 77 2S -0.00064 -0.00010 -0.00151 0.00000 0.00000 78 2PX -0.00005 0.00004 -0.00014 0.00000 0.00000 79 2PY -0.00490 -0.00020 -0.00395 0.00000 -0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00121 0.00000 81 3S -0.00499 -0.00030 -0.01284 0.00000 -0.00014 82 3PX 0.00042 -0.00064 0.00077 0.00000 0.00000 83 3PY 0.00509 0.00006 0.00261 0.00000 -0.00035 84 3PZ 0.00000 0.00000 0.00000 -0.00412 0.00000 85 4XX -0.00017 0.00000 -0.00037 0.00000 0.00000 86 4YY 0.00048 0.00001 0.00102 0.00000 0.00000 87 4ZZ -0.00003 0.00000 -0.00006 0.00000 0.00000 88 4XY 0.00001 -0.00009 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 91 7 C 1S 0.00014 0.00031 0.00016 0.00000 0.00000 92 2S -0.00292 -0.00417 -0.00248 0.00000 0.00004 93 2PX -0.00529 0.00378 -0.00149 0.00000 0.00014 94 2PY -0.00176 0.00123 0.00008 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00049 0.00000 96 3S -0.01463 -0.00670 -0.00667 0.00000 0.00053 97 3PX -0.01892 0.00566 -0.00186 0.00000 0.00070 98 3PY 0.00446 0.00637 -0.00271 0.00000 -0.00009 99 3PZ 0.00000 0.00000 0.00000 0.00080 0.00000 100 4XX 0.00035 -0.00042 -0.00014 0.00000 0.00000 101 4YY 0.00004 0.00051 0.00023 0.00000 0.00000 102 4ZZ 0.00003 0.00010 0.00003 0.00000 0.00000 103 4XY 0.00023 0.00036 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S -0.00001 -0.00002 0.00000 0.00000 0.00000 107 2S 0.00006 0.00024 -0.00003 0.00000 0.00000 108 2PX -0.00123 0.00300 -0.00004 0.00000 0.00000 109 2PY -0.00001 -0.00008 -0.00060 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00014 0.00000 111 3S -0.00018 0.00055 -0.00012 0.00000 0.00001 112 3PX -0.00673 0.01205 -0.00022 0.00000 0.00006 113 3PY -0.00004 -0.00032 -0.00357 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00103 0.00000 115 4XX -0.00010 0.00040 -0.00001 0.00000 0.00000 116 4YY 0.00002 -0.00020 0.00000 0.00000 0.00000 117 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 118 4XY -0.00001 0.00000 -0.00002 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00001 0.00002 0.00003 0.00000 0.00000 123 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 124 2PY 0.00004 -0.00003 0.00010 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 126 3S 0.00022 0.00095 0.00067 0.00000 0.00000 127 3PX 0.00041 0.00011 0.00037 0.00000 0.00000 128 3PY 0.00049 0.00006 0.00096 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00017 0.00000 130 4XX -0.00001 -0.00001 -0.00002 0.00000 0.00000 131 4YY 0.00001 -0.00002 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S -0.00003 -0.00017 -0.00010 0.00000 0.00000 138 11 H 1S -0.00370 -0.00130 -0.00030 0.00000 0.00003 139 2S -0.01171 -0.00628 -0.00181 0.00000 -0.00011 140 12 H 1S 0.04258 0.00802 0.03907 0.00000 -0.00066 141 2S 0.02682 0.00946 0.02290 0.00000 -0.00103 142 13 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 143 2S 0.00026 -0.00003 0.00037 0.00000 0.00000 144 14 H 1S 0.00009 0.00025 -0.00004 0.00000 0.00000 145 2S 0.00107 0.00264 -0.00030 0.00000 -0.00001 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00003 0.00000 0.00008 0.00000 0.00000 148 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 149 2PY 0.00007 0.00002 0.00017 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00079 0.00013 0.00208 0.00000 0.00000 152 3PX 0.00010 -0.00006 0.00002 0.00000 0.00000 153 3PY 0.00118 0.00022 0.00211 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00006 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00006 -0.00006 -0.00035 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00003 0.00000 -0.00009 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00127 27 4ZZ 0.00000 0.00094 28 4XY 0.00000 0.00000 0.00169 29 4XZ 0.00000 0.00000 0.00000 0.00078 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00040 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00061 -0.00035 0.00000 0.00000 0.00000 33 2PX -0.00157 -0.00077 0.00001 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00225 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00243 0.00000 36 3S -0.00223 -0.00039 0.00000 0.00000 0.00000 37 3PX -0.00198 -0.00042 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00056 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00169 0.00000 40 4XX -0.00003 -0.00006 0.00000 0.00000 0.00000 41 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 42 4ZZ 0.00001 0.00002 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00003 0.00000 0.00000 48 2PX 0.00001 0.00000 0.00008 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 51 3S 0.00007 -0.00002 0.00021 0.00000 0.00000 52 3PX 0.00000 -0.00006 0.00013 0.00000 0.00000 53 3PY 0.00010 0.00001 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00004 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00003 0.00002 0.00001 0.00000 0.00000 67 3PX -0.00010 0.00000 0.00003 0.00000 0.00000 68 3PY 0.00009 0.00003 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00003 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00016 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S 0.00045 0.00002 -0.00001 0.00000 0.00000 82 3PX 0.00000 0.00000 -0.00017 0.00000 0.00000 83 3PY 0.00080 -0.00008 -0.00001 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00014 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00001 0.00000 0.00000 93 2PX -0.00003 0.00000 0.00006 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 96 3S -0.00033 0.00005 0.00001 0.00000 0.00000 97 3PX -0.00046 0.00007 0.00002 0.00000 0.00000 98 3PY 0.00005 -0.00002 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00008 0.00002 100 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 139 2S 0.00019 0.00009 0.00038 0.00000 0.00000 140 12 H 1S 0.00332 -0.00072 0.00364 0.00000 0.00000 141 2S 0.00326 -0.00068 0.00072 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05221 32 2S -0.01336 0.32290 33 2PX 0.00000 0.00000 0.41741 34 2PY 0.00000 0.00000 0.00000 0.41515 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.35153 36 3S -0.03160 0.21005 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07821 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.06552 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.14031 40 4XX -0.00141 -0.00143 0.00000 0.00000 0.00000 41 4YY -0.00156 0.00095 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01129 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00049 -0.00061 -0.00207 0.00000 47 2S -0.00049 0.01028 0.00993 0.03157 0.00000 48 2PX -0.00059 0.00867 -0.00039 0.02297 0.00000 49 2PY -0.00204 0.03213 0.02457 0.05358 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01893 51 3S 0.00044 0.00683 0.00521 0.03102 0.00000 52 3PX -0.00002 0.00498 0.00080 0.00604 0.00000 53 3PY -0.00107 0.01402 0.01156 0.00688 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02767 55 4XX 0.00001 -0.00035 -0.00025 -0.00027 0.00000 56 4YY -0.00014 0.00187 0.00185 -0.00090 0.00000 57 4ZZ 0.00000 -0.00032 -0.00013 -0.00062 0.00000 58 4XY -0.00013 0.00148 -0.00004 0.00243 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00040 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00185 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00009 0.00000 -0.00037 0.00000 63 2PX 0.00000 0.00000 0.00001 -0.00001 0.00000 64 2PY 0.00000 -0.00036 0.00000 -0.00100 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 66 3S -0.00007 0.00002 -0.00006 -0.00264 0.00000 67 3PX 0.00001 -0.00006 0.00003 -0.00019 0.00000 68 3PY -0.00005 -0.00118 -0.00008 -0.00303 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00206 70 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 71 4YY 0.00000 0.00004 0.00000 0.00022 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 78 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 79 2PY 0.00000 -0.00002 -0.00003 -0.00002 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S 0.00004 -0.00080 -0.00006 -0.00189 0.00000 82 3PX 0.00005 -0.00074 0.00011 -0.00090 0.00000 83 3PY 0.00009 -0.00123 -0.00088 -0.00036 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00108 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00005 0.00018 0.00001 0.00000 97 3PX 0.00000 0.00011 0.00037 0.00003 0.00000 98 3PY 0.00000 -0.00002 -0.00014 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S -0.00206 0.03214 0.02631 0.07260 0.00000 139 2S -0.00153 0.01486 0.01634 0.04685 0.00000 140 12 H 1S 0.00000 -0.00019 -0.00060 -0.00014 0.00000 141 2S 0.00021 -0.00283 -0.00763 -0.00207 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00015 0.00003 0.00049 0.00000 144 14 H 1S 0.00000 -0.00018 -0.00048 -0.00024 0.00000 145 2S 0.00021 -0.00295 -0.00724 -0.00323 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.25535 37 3PX 0.00000 0.05672 38 3PY 0.00000 0.00000 0.03740 39 3PZ 0.00000 0.00000 0.00000 0.17598 40 4XX -0.00105 0.00000 0.00000 0.00000 0.00103 41 4YY 0.00129 0.00000 0.00000 0.00000 -0.00021 42 4ZZ -0.00732 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00053 -0.00050 -0.00065 0.00000 0.00001 47 2S 0.00540 0.00369 0.01566 0.00000 -0.00041 48 2PX 0.00954 -0.00078 0.00644 0.00000 -0.00024 49 2PY 0.02039 0.01328 0.00545 0.00000 -0.00074 50 2PZ 0.00000 0.00000 0.00000 0.02773 0.00000 51 3S -0.01220 0.00177 0.01717 0.00000 -0.00047 52 3PX 0.00514 0.00107 0.00249 0.00000 -0.00039 53 3PY 0.00730 0.00745 -0.00061 0.00000 -0.00078 54 3PZ 0.00000 0.00000 0.00000 0.04316 0.00000 55 4XX -0.00122 -0.00054 -0.00034 0.00000 0.00004 56 4YY 0.00255 0.00085 -0.00035 0.00000 -0.00012 57 4ZZ -0.00046 -0.00005 -0.00047 0.00000 0.00000 58 4XY 0.00052 -0.00005 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00140 0.00000 61 5 C 1S -0.00004 0.00000 -0.00005 0.00000 0.00000 62 2S -0.00036 0.00003 -0.00114 0.00000 0.00000 63 2PX 0.00004 -0.00012 0.00004 0.00000 0.00000 64 2PY -0.00330 0.00016 -0.00302 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00205 0.00000 66 3S 0.00420 -0.00001 -0.00195 0.00000 -0.00014 67 3PX -0.00005 -0.00031 -0.00012 0.00000 0.00000 68 3PY -0.00274 0.00008 -0.00339 0.00000 -0.00019 69 3PZ 0.00000 0.00000 0.00000 -0.00961 0.00000 70 4XX -0.00012 0.00000 -0.00020 0.00000 0.00000 71 4YY 0.00038 -0.00001 0.00066 0.00000 0.00000 72 4ZZ 0.00000 0.00000 -0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00008 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 76 6 C 1S 0.00005 0.00003 0.00009 0.00000 0.00000 77 2S -0.00079 -0.00034 -0.00096 0.00000 0.00000 78 2PX -0.00030 0.00012 -0.00050 0.00000 0.00000 79 2PY -0.00071 -0.00027 0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00121 0.00000 81 3S -0.00599 -0.00027 -0.00466 0.00000 0.00003 82 3PX -0.00282 -0.00001 -0.00180 0.00000 0.00003 83 3PY -0.00525 -0.00156 0.00011 0.00000 -0.00005 84 3PZ 0.00000 0.00000 0.00000 -0.00589 0.00000 85 4XX 0.00002 0.00003 0.00000 0.00000 0.00000 86 4YY -0.00001 -0.00006 0.00000 0.00000 0.00000 87 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 88 4XY -0.00001 0.00002 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00004 0.00001 0.00000 0.00000 93 2PX 0.00019 0.00043 -0.00002 0.00000 0.00000 94 2PY 0.00002 0.00003 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 96 3S 0.00079 0.00154 0.00010 0.00000 0.00000 97 3PX 0.00235 0.00348 0.00004 0.00000 0.00000 98 3PY -0.00013 -0.00053 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 100 4XX -0.00001 -0.00002 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00001 0.00003 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00002 0.00013 0.00000 0.00000 0.00000 112 3PX 0.00027 0.00057 0.00000 0.00000 0.00000 113 3PY 0.00000 -0.00001 0.00003 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 127 3PX -0.00001 -0.00003 0.00000 0.00000 0.00000 128 3PY -0.00001 -0.00001 -0.00001 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.03982 0.01221 0.03139 0.00000 -0.00070 139 2S 0.02465 0.01055 0.02917 0.00000 -0.00110 140 12 H 1S -0.00435 -0.00343 -0.00048 0.00000 0.00002 141 2S -0.01157 -0.00862 -0.00108 0.00000 -0.00023 142 13 H 1S 0.00010 0.00003 0.00017 0.00000 0.00000 143 2S 0.00138 0.00031 0.00202 0.00000 0.00000 144 14 H 1S -0.00341 -0.00150 -0.00119 0.00000 0.00007 145 2S -0.01064 -0.00720 -0.00397 0.00000 0.00086 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 3S -0.00005 -0.00002 -0.00008 0.00000 0.00000 152 3PX 0.00001 -0.00002 0.00003 0.00000 0.00000 153 3PY 0.00002 -0.00004 0.00005 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00023 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00001 0.00002 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00001 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00135 42 4ZZ 0.00000 0.00091 43 4XY 0.00000 0.00000 0.00156 44 4XZ 0.00000 0.00000 0.00000 0.00051 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00035 46 4 C 1S -0.00014 0.00000 -0.00014 0.00000 0.00000 47 2S 0.00202 -0.00033 0.00153 0.00000 0.00000 48 2PX 0.00236 -0.00021 -0.00003 0.00000 0.00000 49 2PY -0.00048 -0.00053 0.00224 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00036 0.00143 51 3S 0.00152 -0.00050 0.00074 0.00000 0.00000 52 3PX 0.00047 -0.00018 0.00009 0.00000 0.00000 53 3PY 0.00015 -0.00034 0.00015 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00026 0.00093 55 4XX -0.00020 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00016 -0.00003 -0.00015 0.00000 0.00000 57 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 58 4XY -0.00013 -0.00003 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 60 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00004 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 64 2PY 0.00021 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00037 -0.00001 0.00000 0.00000 0.00000 67 3PX 0.00001 0.00000 -0.00012 0.00000 0.00000 68 3PY 0.00064 -0.00002 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00000 0.00001 -0.00002 0.00000 0.00000 82 3PX -0.00002 0.00001 0.00004 0.00000 0.00000 83 3PY 0.00018 0.00001 0.00004 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00331 -0.00072 0.00352 0.00000 0.00000 139 2S 0.00339 -0.00079 0.00075 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000 141 2S 0.00022 0.00008 0.00033 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00002 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00003 0.00000 0.00005 0.00000 0.00000 145 2S -0.00063 0.00008 0.00011 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05303 47 2S -0.01415 0.33290 48 2PX 0.00000 0.00000 0.42715 49 2PY 0.00000 0.00000 0.00000 0.42676 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.31506 51 3S -0.03144 0.21298 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07241 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07313 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.11836 55 4XX -0.00164 0.00219 0.00000 0.00000 0.00000 56 4YY -0.00130 -0.00303 0.00000 0.00000 0.00000 57 4ZZ -0.00088 -0.01160 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00060 -0.00083 -0.00219 0.00000 62 2S -0.00060 0.01191 0.01181 0.03316 0.00000 63 2PX -0.00076 0.01129 0.00060 0.02780 0.00000 64 2PY -0.00218 0.03186 0.02774 0.04724 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02387 66 3S 0.00062 0.00604 0.01248 0.01482 0.00000 67 3PX -0.00076 0.00550 -0.00047 0.01659 0.00000 68 3PY -0.00066 0.01519 0.00602 0.00303 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03535 70 4XX 0.00001 -0.00039 -0.00041 -0.00054 0.00000 71 4YY -0.00013 0.00168 0.00248 -0.00104 0.00000 72 4ZZ 0.00000 -0.00036 -0.00026 -0.00052 0.00000 73 4XY -0.00015 0.00161 -0.00006 0.00197 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00045 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00144 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00008 -0.00025 -0.00013 0.00000 78 2PX 0.00000 -0.00027 -0.00058 -0.00025 0.00000 79 2PY 0.00000 -0.00004 -0.00006 -0.00003 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00002 -0.00065 -0.00407 0.00114 0.00000 82 3PX -0.00012 0.00016 -0.00377 0.00248 0.00000 83 3PY -0.00013 0.00152 0.00361 0.00056 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00028 85 4XX 0.00000 0.00001 0.00004 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00002 0.00007 0.00004 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 -0.00018 0.00000 -0.00071 0.00000 139 2S 0.00022 -0.00303 0.00000 -0.01047 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00015 0.00023 0.00025 0.00000 142 13 H 1S 0.00000 -0.00020 -0.00001 -0.00073 0.00000 143 2S 0.00023 -0.00325 -0.00004 -0.01115 0.00000 144 14 H 1S -0.00200 0.03158 0.10007 0.00011 0.00000 145 2S -0.00129 0.01262 0.06384 0.00010 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00002 0.00005 0.00006 0.00000 152 3PX 0.00000 0.00002 0.00005 0.00003 0.00000 153 3PY 0.00000 0.00003 0.00007 0.00005 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 51 52 53 54 55 51 3S 0.23359 52 3PX 0.00000 0.04282 53 3PY 0.00000 0.00000 0.04503 54 3PZ 0.00000 0.00000 0.00000 0.13814 55 4XX 0.00298 0.00000 0.00000 0.00000 0.00191 56 4YY -0.00288 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00736 0.00000 0.00000 0.00000 -0.00004 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00008 -0.00015 -0.00154 0.00000 0.00001 62 2S 0.01051 0.00661 0.01746 0.00000 -0.00041 63 2PX 0.00706 -0.00119 0.01111 0.00000 -0.00036 64 2PY 0.02627 0.00682 0.00417 0.00000 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.03457 0.00000 66 3S -0.01048 0.00643 0.00395 0.00000 -0.00131 67 3PX 0.00328 0.00019 0.00876 0.00000 -0.00049 68 3PY 0.01117 0.00143 -0.00035 0.00000 -0.00003 69 3PZ 0.00000 0.00000 0.00000 0.05636 0.00000 70 4XX -0.00039 -0.00055 -0.00050 0.00000 0.00005 71 4YY 0.00139 0.00064 -0.00021 0.00000 -0.00023 72 4ZZ -0.00062 -0.00022 -0.00041 0.00000 0.00001 73 4XY 0.00070 0.00005 0.00009 0.00000 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00032 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 76 6 C 1S -0.00009 -0.00014 0.00006 0.00000 0.00000 77 2S -0.00003 -0.00026 -0.00125 0.00000 0.00003 78 2PX -0.00225 -0.00084 -0.00199 0.00000 0.00012 79 2PY -0.00159 -0.00076 -0.00035 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00045 0.00000 81 3S -0.00026 -0.00441 -0.00086 0.00000 0.00037 82 3PX 0.00172 -0.00127 0.00272 0.00000 0.00043 83 3PY 0.00313 0.00363 -0.00029 0.00000 -0.00026 84 3PZ 0.00000 0.00000 0.00000 -0.00204 0.00000 85 4XX -0.00006 0.00008 0.00000 0.00000 0.00000 86 4YY 0.00009 0.00007 0.00009 0.00000 0.00000 87 4ZZ -0.00004 -0.00005 -0.00002 0.00000 0.00000 88 4XY 0.00017 0.00013 0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00027 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00004 0.00001 0.00000 0.00000 0.00000 97 3PX -0.00014 -0.00025 0.00001 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S -0.00396 -0.00006 -0.00216 0.00000 -0.00001 139 2S -0.01288 -0.00010 -0.01004 0.00000 -0.00031 140 12 H 1S 0.00011 0.00004 0.00017 0.00000 0.00000 141 2S 0.00131 0.00050 0.00189 0.00000 -0.00002 142 13 H 1S -0.00297 -0.00004 -0.00118 0.00000 -0.00001 143 2S -0.01007 -0.00011 -0.00986 0.00000 -0.00040 144 14 H 1S 0.03729 0.04502 0.00004 0.00000 0.00766 145 2S 0.01918 0.04084 0.00010 0.00000 0.00666 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00004 0.00004 0.00005 0.00000 0.00000 148 2PX 0.00005 0.00004 0.00009 0.00000 0.00000 149 2PY 0.00003 0.00002 0.00005 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 151 3S 0.00075 0.00074 0.00092 0.00000 0.00000 152 3PX 0.00063 0.00035 0.00068 0.00000 0.00000 153 3PY 0.00049 0.00038 0.00056 0.00000 -0.00001 154 3PZ 0.00000 0.00000 0.00000 -0.00031 0.00000 155 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00005 -0.00005 -0.00004 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 164 2S 0.00000 0.00003 -0.00005 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00128 57 4ZZ 0.00011 0.00094 58 4XY 0.00000 0.00000 0.00106 59 4XZ 0.00000 0.00000 0.00000 0.00023 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00094 61 5 C 1S -0.00013 0.00000 -0.00016 0.00000 0.00000 62 2S 0.00165 -0.00037 0.00173 0.00000 0.00000 63 2PX 0.00206 -0.00020 0.00000 0.00000 0.00000 64 2PY -0.00115 -0.00066 0.00259 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00055 0.00202 66 3S 0.00225 -0.00046 0.00059 0.00000 0.00000 67 3PX 0.00074 -0.00017 -0.00012 0.00000 0.00000 68 3PY -0.00058 -0.00046 0.00009 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00033 0.00148 70 4XX -0.00016 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00017 -0.00003 -0.00011 0.00000 0.00000 72 4ZZ -0.00003 0.00002 -0.00003 0.00000 0.00000 73 4XY -0.00016 -0.00003 0.00004 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 75 4YZ 0.00000 0.00000 0.00000 0.00004 0.00001 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00001 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00003 0.00000 0.00006 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S -0.00017 0.00001 0.00013 0.00000 0.00000 82 3PX -0.00020 -0.00004 0.00012 0.00000 0.00000 83 3PY 0.00005 -0.00004 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00004 0.00012 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00011 0.00000 0.00000 0.00000 0.00000 139 2S 0.00071 0.00008 -0.00003 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00001 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00013 0.00000 -0.00001 0.00000 0.00000 143 2S 0.00088 0.00008 -0.00006 0.00000 0.00000 144 14 H 1S -0.00129 -0.00073 0.00003 0.00000 0.00000 145 2S -0.00344 -0.00078 0.00001 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05211 62 2S -0.01333 0.32244 63 2PX 0.00000 0.00000 0.40318 64 2PY 0.00000 0.00000 0.00000 0.41953 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.36652 66 3S -0.03157 0.21109 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.08142 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.06744 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.14937 70 4XX -0.00140 -0.00153 0.00000 0.00000 0.00000 71 4YY -0.00159 0.00153 0.00000 0.00000 0.00000 72 4ZZ -0.00090 -0.01132 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00048 -0.00249 0.00000 0.00000 77 2S -0.00048 0.01038 0.04152 0.00001 0.00000 78 2PX -0.00250 0.03819 0.09887 0.00001 0.00000 79 2PY 0.00000 -0.00002 -0.00002 0.00164 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.01797 81 3S 0.00046 0.00611 0.02860 -0.00014 0.00000 82 3PX -0.00042 0.01293 0.00711 -0.00005 0.00000 83 3PY 0.00000 0.00004 -0.00019 0.01385 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.02481 85 4XX -0.00026 0.00367 0.00225 0.00000 0.00000 86 4YY 0.00000 -0.00063 -0.00161 0.00000 0.00000 87 4ZZ 0.00000 -0.00029 -0.00061 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00200 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00255 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00003 0.00016 0.00000 0.00000 97 3PX 0.00000 0.00005 0.00025 0.00001 0.00000 98 3PY 0.00000 0.00000 -0.00004 0.00001 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00014 0.00004 0.00046 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00001 0.00000 142 13 H 1S -0.00198 0.03106 0.02302 0.07535 0.00000 143 2S -0.00124 0.01204 0.01494 0.05003 0.00000 144 14 H 1S 0.00000 -0.00022 -0.00050 -0.00024 0.00000 145 2S 0.00026 -0.00361 -0.00697 -0.00287 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 -0.00003 -0.00011 -0.00006 0.00000 148 2PX 0.00000 -0.00011 -0.00028 -0.00013 0.00000 149 2PY 0.00000 -0.00002 -0.00017 -0.00001 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 151 3S 0.00005 -0.00080 -0.00423 -0.00237 0.00000 152 3PX 0.00009 -0.00165 -0.00180 -0.00140 0.00000 153 3PY 0.00002 -0.00019 -0.00368 -0.00016 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00318 155 4XX 0.00000 0.00003 0.00014 0.00004 0.00000 156 4YY 0.00000 -0.00001 -0.00003 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00002 0.00012 0.00001 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00014 0.00046 0.00008 0.00000 163 17 H 1S 0.00000 -0.00001 -0.00003 -0.00002 0.00000 164 2S 0.00002 -0.00038 -0.00108 0.00042 0.00000 66 67 68 69 70 66 3S 0.27218 67 3PX 0.00000 0.06359 68 3PY 0.00000 0.00000 0.04557 69 3PZ 0.00000 0.00000 0.00000 0.18962 70 4XX -0.00080 0.00000 0.00000 0.00000 0.00117 71 4YY 0.00138 0.00000 0.00000 0.00000 -0.00024 72 4ZZ -0.00737 0.00000 0.00000 0.00000 0.00006 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00082 -0.00078 -0.00002 0.00000 -0.00024 77 2S 0.00553 0.01903 0.00008 0.00000 0.00366 78 2PX 0.04603 0.02399 0.00000 0.00000 0.00342 79 2PY 0.00004 -0.00007 0.01095 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.02933 0.00000 81 3S -0.00749 0.00429 -0.00011 0.00000 0.00339 82 3PX -0.00310 0.00010 0.00003 0.00000 0.00089 83 3PY -0.00015 -0.00019 0.00558 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.04343 0.00000 85 4XX 0.00501 0.00141 0.00000 0.00000 -0.00002 86 4YY -0.00303 -0.00251 0.00000 0.00000 -0.00004 87 4ZZ -0.00009 -0.00023 0.00000 0.00000 -0.00006 88 4XY 0.00000 0.00000 0.00019 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00192 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00005 -0.00001 0.00000 0.00000 93 2PX 0.00013 0.00026 0.00004 0.00000 0.00000 94 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00078 0.00181 0.00003 0.00000 0.00000 97 3PX 0.00121 0.00189 0.00029 0.00000 0.00000 98 3PY 0.00005 -0.00001 0.00001 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00000 100 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 101 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 112 3PX -0.00001 -0.00004 0.00001 0.00000 0.00000 113 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 127 3PX 0.00001 0.00004 0.00000 0.00000 0.00000 128 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00001 0.00000 0.00000 0.00000 138 11 H 1S 0.00009 0.00005 0.00018 0.00000 0.00000 139 2S 0.00110 0.00049 0.00191 0.00000 0.00000 140 12 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 141 2S 0.00015 0.00003 0.00033 0.00000 0.00000 142 13 H 1S 0.03657 0.00809 0.03505 0.00000 -0.00090 143 2S 0.01907 0.00740 0.03102 0.00000 -0.00166 144 14 H 1S -0.00407 -0.00048 -0.00061 0.00000 0.00010 145 2S -0.01278 -0.00528 -0.00254 0.00000 0.00099 146 15 N 1S 0.00014 0.00008 -0.00012 0.00000 0.00000 147 2S -0.00241 -0.00097 0.00147 0.00000 0.00000 148 2PX -0.00380 -0.00169 0.00055 0.00000 0.00001 149 2PY -0.00101 -0.00147 0.00038 0.00000 0.00001 150 2PZ 0.00000 0.00000 0.00000 -0.00228 0.00000 151 3S -0.01391 -0.01073 0.00308 0.00000 -0.00011 152 3PX -0.01101 -0.00197 0.00146 0.00000 0.00007 153 3PY -0.00428 -0.00587 0.00000 0.00000 -0.00002 154 3PZ 0.00000 0.00000 0.00000 -0.01404 0.00000 155 4XX 0.00049 0.00064 0.00013 0.00000 0.00000 156 4YY -0.00025 -0.00024 -0.00001 0.00000 0.00000 157 4ZZ 0.00009 0.00004 -0.00008 0.00000 0.00000 158 4XY 0.00011 0.00016 0.00002 0.00000 0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 161 16 H 1S 0.00017 0.00025 0.00002 0.00000 0.00000 162 2S 0.00189 0.00250 0.00015 0.00000 0.00001 163 17 H 1S -0.00088 -0.00022 -0.00044 0.00000 0.00000 164 2S -0.00201 -0.00165 -0.00092 0.00000 -0.00004 71 72 73 74 75 71 4YY 0.00141 72 4ZZ -0.00001 0.00092 73 4XY 0.00000 0.00000 0.00125 74 4XZ 0.00000 0.00000 0.00000 0.00049 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00034 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S -0.00056 -0.00032 0.00000 0.00000 0.00000 78 2PX -0.00145 -0.00085 0.00001 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00159 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00170 0.00000 81 3S -0.00205 -0.00035 0.00000 0.00000 0.00000 82 3PX -0.00116 -0.00048 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 -0.00013 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00099 0.00000 85 4XX -0.00001 -0.00007 0.00000 0.00000 0.00000 86 4YY 0.00003 0.00001 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 -0.00028 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00002 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00410 -0.00071 0.00311 0.00000 0.00000 143 2S 0.00424 -0.00074 0.00071 0.00000 0.00000 144 14 H 1S -0.00003 0.00000 0.00006 0.00000 0.00000 145 2S -0.00064 0.00009 0.00014 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00001 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00003 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00006 0.00003 0.00023 0.00000 0.00000 152 3PX 0.00003 0.00003 0.00022 0.00000 0.00000 153 3PY 0.00005 0.00000 0.00009 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00007 0.00005 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00001 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00009 0.00000 -0.00007 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05119 77 2S -0.01446 0.34597 78 2PX 0.00000 0.00000 0.44022 79 2PY 0.00000 0.00000 0.00000 0.40173 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.32278 81 3S -0.02946 0.19680 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.03337 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.01868 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.10107 85 4XX -0.00131 -0.00262 0.00000 0.00000 0.00000 86 4YY -0.00131 -0.00209 0.00000 0.00000 0.00000 87 4ZZ -0.00080 -0.01291 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 -0.00004 -0.00012 -0.00008 0.00000 93 2PX 0.00000 -0.00011 -0.00033 -0.00026 0.00000 94 2PY 0.00000 -0.00003 -0.00008 -0.00003 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 96 3S 0.00009 -0.00122 -0.00523 -0.00101 0.00000 97 3PX 0.00011 -0.00075 -0.00412 -0.00024 0.00000 98 3PY -0.00003 0.00045 0.00170 0.00069 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 100 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 101 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00001 0.00002 0.00002 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00001 0.00001 0.00000 112 3PX 0.00000 0.00001 0.00003 0.00003 0.00000 113 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00000 0.00000 0.00001 -0.00001 0.00000 127 3PX 0.00000 -0.00014 -0.00018 -0.00003 0.00000 128 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00001 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00014 0.00004 0.00043 0.00000 142 13 H 1S 0.00000 -0.00019 -0.00069 -0.00009 0.00000 143 2S 0.00029 -0.00390 -0.00865 -0.00210 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00014 0.00044 0.00001 0.00000 146 15 N 1S 0.00000 -0.00033 -0.00049 -0.00164 0.00000 147 2S -0.00018 0.00653 0.00737 0.02545 0.00000 148 2PX -0.00028 0.00680 0.00007 0.01997 0.00000 149 2PY -0.00101 0.02400 0.02086 0.04813 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.01122 151 3S -0.00178 0.01247 0.01653 0.04974 0.00000 152 3PX -0.00129 0.01035 -0.00377 0.01747 0.00000 153 3PY -0.00402 0.03183 0.01990 0.02113 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.01985 155 4XX 0.00001 -0.00025 -0.00023 -0.00001 0.00000 156 4YY -0.00016 0.00177 0.00205 -0.00129 0.00000 157 4ZZ 0.00000 -0.00040 -0.00024 -0.00073 0.00000 158 4XY -0.00015 0.00138 -0.00003 0.00176 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00048 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00147 161 16 H 1S 0.00000 -0.00031 -0.00075 -0.00047 0.00000 162 2S 0.00007 -0.00143 -0.00649 -0.00157 0.00000 163 17 H 1S 0.00000 -0.00034 -0.00001 -0.00124 0.00000 164 2S 0.00012 -0.00225 0.00013 -0.00881 0.00000 81 82 83 84 85 81 3S 0.25880 82 3PX 0.00000 0.04559 83 3PY 0.00000 0.00000 0.05551 84 3PZ 0.00000 0.00000 0.00000 0.10054 85 4XX -0.00095 0.00000 0.00000 0.00000 0.00151 86 4YY -0.00233 0.00000 0.00000 0.00000 -0.00036 87 4ZZ -0.00668 0.00000 0.00000 0.00000 0.00013 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S 0.00000 0.00002 0.00007 0.00000 0.00000 92 2S -0.00038 -0.00030 -0.00139 0.00000 0.00002 93 2PX -0.00414 0.00182 -0.00588 0.00000 0.00004 94 2PY -0.00152 -0.00175 -0.00091 0.00000 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00035 0.00000 96 3S -0.00565 0.00262 -0.00880 0.00000 0.00039 97 3PX -0.00474 0.00389 -0.00755 0.00000 0.00029 98 3PY 0.00376 0.00593 0.00028 0.00000 0.00012 99 3PZ 0.00000 0.00000 0.00000 0.00050 0.00000 100 4XX -0.00023 -0.00020 -0.00018 0.00000 0.00000 101 4YY 0.00016 0.00003 0.00014 0.00000 0.00000 102 4ZZ -0.00004 0.00003 -0.00004 0.00000 0.00000 103 4XY 0.00013 0.00030 0.00006 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00001 -0.00004 0.00003 0.00000 0.00000 108 2PX 0.00004 0.00004 0.00003 0.00000 0.00000 109 2PY 0.00003 0.00005 0.00008 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 111 3S 0.00011 -0.00014 0.00022 0.00000 0.00000 112 3PX 0.00057 0.00036 0.00036 0.00000 0.00000 113 3PY 0.00036 0.00061 0.00061 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 115 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00001 -0.00002 0.00000 0.00000 0.00000 122 2S -0.00024 0.00015 -0.00001 0.00000 0.00000 123 2PX -0.00016 0.00049 0.00003 0.00000 0.00000 124 2PY -0.00003 0.00027 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00008 0.00000 126 3S -0.00179 0.00096 0.00006 0.00000 -0.00004 127 3PX -0.00136 0.00113 0.00013 0.00000 -0.00001 128 3PY -0.00021 0.00128 -0.00006 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 -0.00056 0.00000 130 4XX -0.00005 0.00005 -0.00002 0.00000 0.00000 131 4YY 0.00004 -0.00014 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 133 4XY 0.00001 -0.00002 -0.00001 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 137 2S -0.00011 -0.00014 -0.00007 0.00000 0.00000 138 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 139 2S 0.00023 0.00023 0.00050 0.00000 0.00000 140 12 H 1S 0.00013 0.00005 0.00018 0.00000 0.00000 141 2S 0.00182 0.00038 0.00160 0.00000 0.00000 142 13 H 1S -0.00436 -0.00281 0.00120 0.00000 0.00004 143 2S -0.01489 -0.01047 0.00216 0.00000 -0.00007 144 14 H 1S 0.00011 0.00024 -0.00008 0.00000 0.00000 145 2S 0.00154 0.00216 -0.00077 0.00000 0.00000 146 15 N 1S 0.00015 0.00065 0.00235 0.00000 0.00002 147 2S -0.00429 -0.00611 -0.02135 0.00000 -0.00035 148 2PX -0.00042 0.00195 -0.00062 0.00000 -0.00011 149 2PY 0.01115 -0.00123 -0.00215 0.00000 -0.00029 150 2PZ 0.00000 0.00000 0.00000 0.00769 0.00000 151 3S -0.01757 -0.01662 -0.04371 0.00000 -0.00167 152 3PX -0.00194 0.00334 -0.00166 0.00000 -0.00105 153 3PY 0.01185 -0.00252 0.00030 0.00000 -0.00103 154 3PZ 0.00000 0.00000 0.00000 0.00766 0.00000 155 4XX -0.00054 -0.00016 0.00070 0.00000 0.00004 156 4YY 0.00158 0.00038 -0.00102 0.00000 -0.00018 157 4ZZ -0.00017 0.00029 0.00110 0.00000 0.00001 158 4XY 0.00036 0.00014 0.00002 0.00000 0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00024 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00076 0.00000 161 16 H 1S -0.00073 0.00054 -0.00096 0.00000 0.00013 162 2S -0.00142 0.00284 0.00225 0.00000 0.00065 163 17 H 1S -0.00319 -0.00004 -0.00187 0.00000 -0.00001 164 2S -0.00288 0.00026 -0.00197 0.00000 -0.00028 86 87 88 89 90 86 4YY 0.00174 87 4ZZ 0.00001 0.00115 88 4XY 0.00000 0.00000 0.00192 89 4XZ 0.00000 0.00000 0.00000 0.00110 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00193 91 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00001 0.00000 0.00000 93 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 94 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00026 0.00006 0.00006 0.00000 0.00000 97 3PX -0.00028 0.00007 0.00008 0.00000 0.00000 98 3PY -0.00007 -0.00001 0.00005 0.00000 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00002 0.00004 100 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 101 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 102 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S 0.00001 0.00000 0.00000 0.00000 0.00000 127 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 128 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 137 2S 0.00000 0.00000 0.00000 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00002 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 143 2S 0.00016 0.00013 0.00038 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 146 15 N 1S -0.00014 0.00000 -0.00015 0.00000 0.00000 147 2S 0.00239 -0.00029 0.00211 0.00000 0.00000 148 2PX 0.00293 -0.00018 -0.00006 0.00000 0.00000 149 2PY -0.00007 -0.00069 0.00355 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00107 0.00377 151 3S 0.00529 -0.00169 0.00197 0.00000 0.00000 152 3PX 0.00234 -0.00056 0.00005 0.00000 0.00000 153 3PY 0.00076 -0.00203 0.00065 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00130 0.00457 155 4XX -0.00018 0.00001 0.00000 0.00000 0.00000 156 4YY 0.00020 -0.00004 -0.00013 0.00000 0.00000 157 4ZZ -0.00006 0.00003 -0.00005 0.00000 0.00000 158 4XY -0.00017 -0.00004 0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 160 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 161 16 H 1S -0.00006 0.00000 0.00008 0.00000 0.00000 162 2S -0.00056 0.00010 -0.00001 0.00000 0.00000 163 17 H 1S 0.00020 0.00000 -0.00001 0.00000 0.00000 164 2S 0.00059 0.00011 -0.00004 0.00000 0.00000 91 92 93 94 95 91 7 C 1S 2.05201 92 2S -0.01639 0.37177 93 2PX 0.00000 0.00000 0.42637 94 2PY 0.00000 0.00000 0.00000 0.38464 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.29270 96 3S -0.02145 0.17784 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.06940 0.00000 0.00000 98 3PY 0.00000 0.00000 0.00000 -0.02378 0.00000 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.08496 100 4XX -0.00116 -0.00411 0.00000 0.00000 0.00000 101 4YY -0.00111 -0.00491 0.00000 0.00000 0.00000 102 4ZZ -0.00070 -0.01540 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00000 -0.00030 -0.00048 -0.00167 0.00000 107 2S -0.00019 0.00487 0.00729 0.02184 0.00000 108 2PX -0.00041 0.00935 -0.00001 0.03523 0.00000 109 2PY -0.00159 0.03815 0.03357 0.05071 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.02740 111 3S -0.00028 -0.01795 -0.00103 0.01378 0.00000 112 3PX -0.00137 0.01081 -0.00112 0.03011 0.00000 113 3PY -0.00711 0.05638 0.02505 0.02057 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.05319 115 4XX 0.00003 0.00009 -0.00009 0.00085 0.00000 116 4YY -0.00051 0.00536 0.00525 0.00261 0.00000 117 4ZZ 0.00001 -0.00062 -0.00015 -0.00111 0.00000 118 4XY -0.00041 0.00250 0.00001 0.00370 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00118 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00435 121 9 O 1S 0.00000 -0.00005 -0.00030 -0.00058 0.00000 122 2S -0.00003 0.00084 0.00534 0.01018 0.00000 123 2PX -0.00014 0.00573 0.00225 0.01805 0.00000 124 2PY -0.00035 0.01674 0.01926 0.03253 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00647 126 3S 0.00047 -0.01400 0.01053 0.01014 0.00000 127 3PX -0.00090 0.00778 -0.00364 0.02360 0.00000 128 3PY -0.00395 0.03556 0.02369 0.02419 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.01517 130 4XX 0.00001 -0.00035 -0.00047 -0.00066 0.00000 131 4YY -0.00026 0.00377 0.00366 0.00190 0.00000 132 4ZZ 0.00000 -0.00031 -0.00016 -0.00036 0.00000 133 4XY -0.00016 0.00148 -0.00006 0.00117 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00167 136 10 H 1S 0.00000 -0.00038 -0.00133 -0.00048 0.00000 137 2S 0.00008 -0.00080 -0.00825 -0.00042 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 -0.00002 -0.00005 -0.00001 0.00000 141 2S 0.00006 -0.00142 -0.00114 -0.00097 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 -0.00006 -0.00027 0.00009 0.00000 152 3PX 0.00000 0.00007 0.00002 0.00035 0.00000 153 3PY 0.00001 -0.00029 -0.00043 -0.00025 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00017 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00010 0.00007 -0.00109 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 3S 0.22915 97 3PX 0.00000 0.09686 98 3PY 0.00000 0.00000 0.04500 99 3PZ 0.00000 0.00000 0.00000 0.07632 100 4XX -0.00158 0.00000 0.00000 0.00000 0.00382 101 4YY -0.00553 0.00000 0.00000 0.00000 -0.00110 102 4ZZ -0.00517 0.00000 0.00000 0.00000 0.00037 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 O 1S 0.00140 -0.00020 0.00027 0.00000 0.00004 107 2S -0.02221 0.00037 -0.01098 0.00000 -0.00081 108 2PX 0.00641 0.01788 0.00389 0.00000 0.00030 109 2PY 0.01223 0.00622 -0.00263 0.00000 0.00035 110 2PZ 0.00000 0.00000 0.00000 0.02509 0.00000 111 3S -0.06680 -0.00170 -0.02359 0.00000 -0.00147 112 3PX 0.01018 0.04457 0.00701 0.00000 -0.00265 113 3PY 0.02449 0.00944 0.00443 0.00000 0.00158 114 3PZ 0.00000 0.00000 0.00000 0.05375 0.00000 115 4XX 0.00144 -0.00099 0.00156 0.00000 -0.00007 116 4YY 0.00229 0.00161 -0.00097 0.00000 0.00005 117 4ZZ -0.00038 0.00014 0.00086 0.00000 0.00002 118 4XY 0.00061 0.00077 -0.00001 0.00000 0.00001 119 4XZ 0.00000 0.00000 0.00000 0.00041 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00153 0.00000 121 9 O 1S 0.00039 0.00085 0.00077 0.00000 0.00003 122 2S -0.00803 -0.00913 -0.01423 0.00000 -0.00062 123 2PX 0.00332 0.00061 0.00337 0.00000 -0.00036 124 2PY 0.00053 0.00836 -0.00427 0.00000 -0.00018 125 2PZ 0.00000 0.00000 0.00000 0.00796 0.00000 126 3S -0.03214 -0.02732 -0.03381 0.00000 -0.00458 127 3PX 0.00294 -0.00021 0.00342 0.00000 -0.00133 128 3PY -0.00017 0.01104 -0.00018 0.00000 -0.00102 129 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 130 4XX 0.00008 -0.00033 -0.00031 0.00000 0.00008 131 4YY 0.00106 0.00187 -0.00034 0.00000 0.00001 132 4ZZ -0.00012 0.00019 0.00085 0.00000 0.00001 133 4XY 0.00052 0.00018 0.00010 0.00000 -0.00005 134 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00079 0.00000 136 10 H 1S -0.00312 0.00249 -0.00419 0.00000 0.00049 137 2S 0.00158 0.00758 0.00090 0.00000 0.00219 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S -0.00007 -0.00012 0.00002 0.00000 0.00000 140 12 H 1S -0.00087 -0.00108 -0.00013 0.00000 0.00000 141 2S -0.00647 -0.00152 0.00192 0.00000 -0.00017 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00005 -0.00004 -0.00002 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00001 0.00000 0.00000 0.00000 146 15 N 1S 0.00001 0.00001 0.00001 0.00000 0.00000 147 2S -0.00020 -0.00027 -0.00019 0.00000 0.00000 148 2PX 0.00011 -0.00001 0.00012 0.00000 0.00000 149 2PY -0.00040 -0.00043 -0.00024 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 -0.00010 0.00000 151 3S -0.00315 -0.00276 -0.00282 0.00000 0.00000 152 3PX 0.00069 -0.00004 0.00002 0.00000 0.00000 153 3PY -0.00385 -0.00252 -0.00117 0.00000 -0.00001 154 3PZ 0.00000 0.00000 0.00000 -0.00090 0.00000 155 4XX 0.00004 0.00002 -0.00001 0.00000 0.00000 156 4YY -0.00004 -0.00002 0.00006 0.00000 0.00000 157 4ZZ 0.00001 0.00002 0.00001 0.00000 0.00000 158 4XY -0.00001 0.00000 0.00003 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00023 0.00000 0.00028 0.00000 0.00000 162 2S 0.00223 0.00039 0.00270 0.00000 0.00001 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00007 0.00002 0.00015 0.00000 0.00000 101 102 103 104 105 101 4YY 0.00452 102 4ZZ -0.00015 0.00170 103 4XY 0.00000 0.00000 0.00536 104 4XZ 0.00000 0.00000 0.00000 0.00155 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00305 106 8 O 1S -0.00042 0.00000 -0.00043 0.00000 0.00000 107 2S 0.00471 -0.00051 0.00405 0.00000 0.00000 108 2PX 0.00718 -0.00034 -0.00043 0.00000 0.00000 109 2PY -0.00441 -0.00084 0.00783 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00139 0.00547 111 3S 0.00779 -0.00131 0.00283 0.00000 0.00000 112 3PX 0.00731 -0.00104 0.00200 0.00000 0.00000 113 3PY -0.00443 -0.00231 0.00162 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00138 0.00556 115 4XX 0.00019 0.00001 0.00001 0.00000 0.00000 116 4YY -0.00033 -0.00016 0.00031 0.00000 0.00000 117 4ZZ -0.00001 0.00005 -0.00010 0.00000 0.00000 118 4XY 0.00021 -0.00010 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 120 4YZ 0.00000 0.00000 0.00000 0.00019 0.00046 121 9 O 1S -0.00016 0.00000 -0.00016 0.00000 0.00000 122 2S 0.00323 -0.00016 0.00281 0.00000 0.00000 123 2PX 0.00368 -0.00019 0.00036 0.00000 0.00000 124 2PY 0.00050 -0.00034 0.00670 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00078 0.00295 126 3S 0.01037 -0.00092 0.00350 0.00000 0.00000 127 3PX 0.00415 -0.00076 -0.00017 0.00000 0.00000 128 3PY 0.00121 -0.00175 0.00272 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00120 0.00487 130 4XX -0.00035 0.00002 -0.00002 0.00000 0.00000 131 4YY -0.00007 -0.00011 0.00022 0.00000 0.00000 132 4ZZ -0.00005 0.00002 -0.00009 0.00000 0.00000 133 4XY 0.00021 -0.00005 -0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00009 135 4YZ 0.00000 0.00000 0.00000 0.00013 0.00022 136 10 H 1S -0.00015 0.00001 0.00013 0.00000 0.00000 137 2S -0.00168 0.00030 -0.00036 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00030 0.00000 0.00011 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00001 0.00000 -0.00005 0.00000 0.00000 152 3PX -0.00001 0.00000 -0.00002 0.00000 0.00000 153 3PY 0.00004 0.00000 -0.00002 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00001 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00005 0.00001 0.00004 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 8 O 1S 2.07828 107 2S -0.04231 0.49872 108 2PX 0.00000 0.00000 0.74357 109 2PY 0.00000 0.00000 0.00000 0.64046 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.60889 111 3S -0.04048 0.45158 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.24243 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.18498 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.20528 115 4XX -0.00040 -0.00566 0.00000 0.00000 0.00000 116 4YY -0.00037 -0.00595 0.00000 0.00000 0.00000 117 4ZZ -0.00044 -0.00429 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00000 -0.00001 -0.00001 -0.00014 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 3S 0.00000 0.00000 -0.00031 -0.00272 0.00000 127 3PX 0.00000 0.00006 -0.00016 -0.00009 0.00000 128 3PY 0.00006 -0.00110 -0.00055 -0.00784 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00142 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00001 0.00000 0.00007 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00000 -0.00001 0.00001 -0.00004 0.00000 137 2S -0.00003 0.00034 0.00229 0.00050 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 141 2S -0.00005 0.00064 0.00129 0.00069 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00002 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.75813 112 3PX 0.00000 0.31827 113 3PY 0.00000 0.00000 0.21706 114 3PZ 0.00000 0.00000 0.00000 0.27767 115 4XX -0.00888 0.00000 0.00000 0.00000 0.00124 116 4YY -0.01515 0.00000 0.00000 0.00000 -0.00013 117 4ZZ -0.00537 0.00000 0.00000 0.00000 0.00010 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 O 1S 0.00000 0.00001 0.00005 0.00000 0.00000 122 2S 0.00004 -0.00011 -0.00123 0.00000 0.00000 123 2PX 0.00006 0.00012 0.00001 0.00000 0.00000 124 2PY -0.00235 -0.00038 -0.00756 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 -0.00132 0.00000 126 3S 0.00062 -0.00176 -0.01391 0.00000 0.00012 127 3PX 0.00039 -0.00043 -0.00019 0.00000 0.00000 128 3PY -0.01267 -0.00223 -0.03004 0.00000 0.00027 129 3PZ 0.00000 0.00000 0.00000 -0.00998 0.00000 130 4XX 0.00004 0.00001 -0.00007 0.00000 0.00000 131 4YY -0.00027 0.00002 0.00052 0.00000 0.00000 132 4ZZ 0.00007 0.00002 0.00010 0.00000 0.00000 133 4XY 0.00002 -0.00003 0.00004 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 136 10 H 1S -0.00065 0.00043 -0.00134 0.00000 0.00001 137 2S 0.00178 0.00916 0.00266 0.00000 -0.00014 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S -0.00007 -0.00019 -0.00015 0.00000 0.00000 141 2S 0.00385 0.00682 0.00277 0.00000 0.00009 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00001 -0.00003 0.00000 0.00000 152 3PX 0.00000 0.00002 -0.00006 0.00000 0.00000 153 3PY 0.00001 0.00000 0.00002 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 -0.00008 0.00031 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00280 117 4ZZ -0.00003 0.00040 118 4XY 0.00000 0.00000 0.00151 119 4XZ 0.00000 0.00000 0.00000 0.00047 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00179 121 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 122 2S 0.00000 0.00000 0.00000 0.00000 0.00000 123 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00029 0.00006 -0.00002 0.00000 0.00000 127 3PX 0.00002 0.00000 -0.00006 0.00000 0.00000 128 3PY -0.00009 0.00009 -0.00002 0.00000 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00013 130 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YY 0.00005 0.00000 0.00000 0.00000 0.00000 132 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00001 0.00000 0.00001 0.00000 0.00000 137 2S -0.00002 -0.00002 0.00013 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S -0.00018 -0.00002 0.00002 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00000 0.00000 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 9 O 1S 2.07481 122 2S -0.04159 0.50448 123 2PX 0.00000 0.00000 0.56948 124 2PY 0.00000 0.00000 0.00000 0.67930 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.78438 126 3S -0.04037 0.45093 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15668 0.00000 0.00000 128 3PY 0.00000 0.00000 0.00000 0.22206 0.00000 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.29019 130 4XX -0.00075 0.00677 0.00000 0.00000 0.00000 131 4YY -0.00045 -0.00405 0.00000 0.00000 0.00000 132 4ZZ -0.00040 -0.00574 0.00000 0.00000 0.00000 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S -0.00104 0.01833 0.07981 0.00803 0.00000 137 2S 0.00105 -0.01341 0.02134 0.00025 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00002 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00001 -0.00022 -0.00021 -0.00064 0.00000 152 3PX 0.00004 -0.00076 -0.00070 -0.00131 0.00000 153 3PY -0.00001 0.00018 0.00017 0.00004 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 -0.00003 -0.00001 0.00002 0.00000 162 2S -0.00017 0.00185 0.00092 0.00500 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00001 0.00001 0.00002 0.00000 126 127 128 129 130 126 3S 0.77546 127 3PX 0.00000 0.17328 128 3PY 0.00000 0.00000 0.29348 129 3PZ 0.00000 0.00000 0.00000 0.42896 130 4XX 0.00500 0.00000 0.00000 0.00000 0.00245 131 4YY -0.01058 0.00000 0.00000 0.00000 -0.00012 132 4ZZ -0.00811 0.00000 0.00000 0.00000 -0.00003 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 H 1S 0.00882 0.09015 0.01170 0.00000 0.00922 137 2S -0.06521 0.03791 0.00009 0.00000 0.00421 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00007 0.00005 0.00031 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000 147 2S -0.00008 -0.00009 -0.00021 0.00000 0.00000 148 2PX -0.00052 -0.00032 -0.00052 0.00000 0.00000 149 2PY 0.00002 0.00005 -0.00005 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 151 3S -0.00115 -0.00077 -0.00446 0.00000 -0.00004 152 3PX -0.00589 -0.00270 -0.00626 0.00000 0.00008 153 3PY 0.00149 0.00110 0.00014 0.00000 -0.00005 154 3PZ 0.00000 0.00000 0.00000 0.00123 0.00000 155 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00001 0.00000 0.00002 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 158 4XY 0.00004 0.00004 0.00004 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00124 -0.00006 0.00039 0.00000 0.00002 162 2S 0.00552 0.00250 0.01668 0.00000 0.00010 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00015 0.00007 0.00021 0.00000 0.00000 131 132 133 134 135 131 4YY 0.00243 132 4ZZ -0.00005 0.00051 133 4XY 0.00000 0.00000 0.00176 134 4XZ 0.00000 0.00000 0.00000 0.00018 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00157 136 10 H 1S 0.00061 -0.00053 0.00306 0.00000 0.00000 137 2S 0.00039 0.00034 0.00024 0.00000 0.00000 138 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 139 2S 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2S 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00009 -0.00002 0.00008 0.00000 0.00000 152 3PX 0.00023 -0.00002 0.00018 0.00000 0.00000 153 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00004 0.00000 0.00007 0.00000 0.00000 162 2S -0.00044 0.00007 -0.00008 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 10 H 1S 0.18812 137 2S 0.05211 0.06082 138 11 H 1S 0.00000 0.00000 0.21659 139 2S 0.00000 0.00000 0.11213 0.15207 140 12 H 1S 0.00000 0.00000 -0.00001 -0.00080 0.21486 141 2S 0.00000 -0.00004 -0.00071 -0.00343 0.10052 142 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 -0.00018 0.00000 144 14 H 1S 0.00000 0.00000 -0.00001 -0.00074 0.00000 145 2S 0.00000 0.00000 -0.00076 -0.00347 0.00000 146 15 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 0.00000 0.00000 0.00000 148 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 149 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S 0.00001 -0.00001 0.00000 0.00000 0.00000 152 3PX 0.00004 0.00048 0.00000 0.00000 0.00000 153 3PY 0.00000 -0.00011 0.00000 0.00000 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00015 0.00000 0.00000 0.00000 162 2S -0.00027 0.00015 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 141 142 143 144 145 141 2S 0.13904 142 13 H 1S 0.00000 0.21747 143 2S 0.00002 0.11576 0.16451 144 14 H 1S 0.00000 -0.00002 -0.00094 0.21776 145 2S -0.00017 -0.00093 -0.00435 0.11222 0.15273 146 15 N 1S 0.00000 0.00000 0.00003 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00050 0.00000 0.00000 148 2PX 0.00000 -0.00001 -0.00045 0.00000 0.00000 149 2PY 0.00000 0.00000 -0.00009 0.00000 0.00000 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00002 -0.00051 -0.00424 0.00000 -0.00004 152 3PX 0.00000 -0.00074 -0.00238 0.00000 -0.00005 153 3PY -0.00006 0.00001 -0.00023 0.00000 -0.00004 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00000 0.00000 -0.00005 0.00000 0.00000 156 4YY 0.00000 0.00000 0.00004 0.00000 0.00000 157 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00000 158 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00002 0.00001 -0.00006 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00071 0.00000 0.00000 164 2S 0.00000 0.00095 0.00587 0.00000 -0.00002 146 147 148 149 150 146 15 N 1S 2.05678 147 2S -0.02421 0.37109 148 2PX 0.00000 0.00000 0.50242 149 2PY 0.00000 0.00000 0.00000 0.46829 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.68240 151 3S -0.03535 0.34238 0.00000 0.00000 0.00000 152 3PX 0.00000 0.00000 0.14088 0.00000 0.00000 153 3PY 0.00000 0.00000 0.00000 0.13101 0.00000 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.29372 155 4XX -0.00108 0.00608 0.00000 0.00000 0.00000 156 4YY -0.00097 0.00286 0.00000 0.00000 0.00000 157 4ZZ -0.00041 -0.01159 0.00000 0.00000 0.00000 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00196 0.03111 0.09316 0.00021 0.00000 162 2S 0.00012 -0.00244 0.02209 0.00010 0.00000 163 17 H 1S -0.00192 0.03044 0.02795 0.06660 0.00000 164 2S -0.00023 0.00180 0.00922 0.02094 0.00000 151 152 153 154 155 151 3S 0.57840 152 3PX 0.00000 0.15162 153 3PY 0.00000 0.00000 0.14227 154 3PZ 0.00000 0.00000 0.00000 0.47446 155 4XX 0.00593 0.00000 0.00000 0.00000 0.00155 156 4YY 0.00308 0.00000 0.00000 0.00000 -0.00013 157 4ZZ -0.01428 0.00000 0.00000 0.00000 -0.00010 158 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.04917 0.08198 0.00046 0.00000 0.00772 162 2S -0.02082 0.02780 0.00028 0.00000 0.00281 163 17 H 1S 0.04342 0.02401 0.05437 0.00000 -0.00019 164 2S -0.01001 0.01285 0.02830 0.00000 -0.00117 156 157 158 159 160 156 4YY 0.00104 157 4ZZ -0.00005 0.00101 158 4XY 0.00000 0.00000 0.00097 159 4XZ 0.00000 0.00000 0.00000 0.00012 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 161 16 H 1S -0.00096 -0.00074 0.00006 0.00000 0.00000 162 2S -0.00146 0.00019 0.00001 0.00000 0.00000 163 17 H 1S 0.00400 -0.00075 0.00347 0.00000 0.00000 164 2S 0.00244 -0.00005 0.00039 0.00000 0.00000 161 162 163 164 161 16 H 1S 0.19660 162 2S 0.04740 0.05127 163 17 H 1S -0.00101 -0.00546 0.20532 164 2S -0.00733 -0.00859 0.06358 0.05821 Gross orbital populations: 1 1 1 C 1S 1.99182 2 2S 0.69871 3 2PX 0.71603 4 2PY 0.75065 5 2PZ 0.65425 6 3S 0.48585 7 3PX 0.09406 8 3PY 0.09263 9 3PZ 0.47292 10 4XX 0.00488 11 4YY 0.00388 12 4ZZ -0.02335 13 4XY 0.01080 14 4XZ 0.00300 15 4YZ 0.00556 16 2 C 1S 1.99194 17 2S 0.71499 18 2PX 0.77726 19 2PY 0.75627 20 2PZ 0.53555 21 3S 0.54471 22 3PX 0.17411 23 3PY 0.26966 24 3PZ 0.39623 25 4XX 0.00307 26 4YY 0.00839 27 4ZZ -0.02480 28 4XY 0.01437 29 4XZ 0.00665 30 4YZ 0.00328 31 3 C 1S 1.99185 32 2S 0.70339 33 2PX 0.75507 34 2PY 0.74481 35 2PZ 0.59649 36 3S 0.51202 37 3PX 0.18873 38 3PY 0.19099 39 3PZ 0.45413 40 4XX 0.00303 41 4YY 0.00959 42 4ZZ -0.02430 43 4XY 0.01379 44 4XZ 0.00446 45 4YZ 0.00292 46 4 C 1S 1.99193 47 2S 0.71547 48 2PX 0.75531 49 2PY 0.76905 50 2PZ 0.54100 51 3S 0.52360 52 3PX 0.23355 53 3PY 0.17518 54 3PZ 0.40783 55 4XX 0.01455 56 4YY 0.00051 57 4ZZ -0.02471 58 4XY 0.01048 59 4XZ 0.00192 60 4YZ 0.00789 61 5 C 1S 1.99182 62 2S 0.70242 63 2PX 0.73327 64 2PY 0.75139 65 2PZ 0.61560 66 3S 0.50070 67 3PX 0.19551 68 3PY 0.21527 69 3PZ 0.47032 70 4XX 0.00371 71 4YY 0.01116 72 4ZZ -0.02438 73 4XY 0.01146 74 4XZ 0.00417 75 4YZ 0.00294 76 6 C 1S 1.99199 77 2S 0.72249 78 2PX 0.77212 79 2PY 0.72363 80 2PZ 0.55037 81 3S 0.40540 82 3PX 0.09376 83 3PY 0.04260 84 3PZ 0.34417 85 4XX 0.00229 86 4YY 0.00672 87 4ZZ -0.02657 88 4XY 0.01782 89 4XZ 0.00856 90 4YZ 0.01460 91 7 C 1S 1.99208 92 2S 0.73242 93 2PX 0.74056 94 2PY 0.67656 95 2PZ 0.50954 96 3S 0.27847 97 3PX 0.17414 98 3PY -0.01535 99 3PZ 0.29170 100 4XX 0.00832 101 4YY 0.01932 102 4ZZ -0.02991 103 4XY 0.04138 104 4XZ 0.01129 105 4YZ 0.02288 106 8 O 1S 1.99239 107 2S 0.90160 108 2PX 1.05199 109 2PY 0.95709 110 2PZ 0.87050 111 3S 1.04012 112 3PX 0.61297 113 3PY 0.48909 114 3PZ 0.57522 115 4XX -0.01132 116 4YY -0.00335 117 4ZZ -0.01088 118 4XY 0.00823 119 4XZ 0.00229 120 4YZ 0.00815 121 9 O 1S 1.99223 122 2S 0.90174 123 2PX 0.85838 124 2PY 0.98438 125 2PZ 1.09077 126 3S 0.98025 127 3PX 0.47208 128 3PY 0.57369 129 3PZ 0.74105 130 4XX 0.02597 131 4YY 0.00064 132 4ZZ -0.01378 133 4XY 0.00847 134 4XZ 0.00037 135 4YZ 0.00435 136 10 H 1S 0.46098 137 2S 0.12697 138 11 H 1S 0.53257 139 2S 0.33887 140 12 H 1S 0.52781 141 2S 0.30868 142 13 H 1S 0.53355 143 2S 0.34802 144 14 H 1S 0.53376 145 2S 0.33365 146 15 N 1S 1.99147 147 2S 0.75322 148 2PX 0.81862 149 2PY 0.78024 150 2PZ 0.99528 151 3S 0.88454 152 3PX 0.42918 153 3PY 0.39716 154 3PZ 0.76810 155 4XX 0.02193 156 4YY 0.01347 157 4ZZ -0.02686 158 4XY 0.00875 159 4XZ 0.00098 160 4YZ 0.00275 161 16 H 1S 0.49152 162 2S 0.13978 163 17 H 1S 0.50689 164 2S 0.16085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045707 0.497367 -0.026555 -0.039053 -0.026720 0.460193 2 C 0.497367 5.010554 0.496474 -0.017745 -0.055626 -0.031920 3 C -0.026555 0.496474 4.942922 0.516008 -0.032919 -0.040549 4 C -0.039053 -0.017745 0.516008 4.835846 0.551874 -0.007327 5 C -0.026720 -0.055626 -0.032919 0.551874 5.024799 0.490352 6 C 0.460193 -0.031920 -0.040549 -0.007327 0.490352 4.581280 7 C 0.303749 -0.059826 0.008579 -0.000406 0.006980 -0.033193 8 O -0.089678 -0.000843 0.001091 -0.000012 -0.000058 0.003183 9 O -0.070492 0.004327 -0.000060 -0.000001 0.000068 -0.000575 10 H 0.010065 -0.000311 0.000001 0.000000 0.000012 -0.000392 11 H 0.003351 -0.038110 0.360969 -0.042831 0.004429 0.000994 12 H -0.040863 0.355556 -0.042266 0.004619 0.000534 0.004745 13 H 0.004957 0.000630 0.004653 -0.038756 0.348536 -0.043781 14 H 0.000931 0.004406 -0.041508 0.355610 -0.039220 0.003784 15 N -0.064715 0.007359 0.000121 0.005887 -0.086113 0.312738 16 H -0.010894 -0.000477 0.000011 -0.000149 0.005639 -0.008095 17 H 0.004332 -0.000132 0.000008 -0.000004 -0.007213 -0.021502 7 8 9 10 11 12 1 C 0.303749 -0.089678 -0.070492 0.010065 0.003351 -0.040863 2 C -0.059826 -0.000843 0.004327 -0.000311 -0.038110 0.355556 3 C 0.008579 0.001091 -0.000060 0.000001 0.360969 -0.042266 4 C -0.000406 -0.000012 -0.000001 0.000000 -0.042831 0.004619 5 C 0.006980 -0.000058 0.000068 0.000012 0.004429 0.000534 6 C -0.033193 0.003183 -0.000575 -0.000392 0.000994 0.004745 7 C 4.454887 0.577127 0.226776 -0.005384 -0.000173 -0.011452 8 O 0.577127 8.059076 -0.096560 0.015050 -0.000001 0.015496 9 O 0.226776 -0.096560 8.331254 0.215349 0.000000 0.000442 10 H -0.005384 0.015050 0.215349 0.353146 0.000000 -0.000039 11 H -0.000173 -0.000001 0.000000 0.000000 0.592916 -0.004954 12 H -0.011452 0.015496 0.000442 -0.000039 -0.004954 0.554931 13 H -0.000112 0.000000 0.000002 0.000000 -0.000183 0.000016 14 H 0.000009 0.000000 0.000000 0.000000 -0.004976 -0.000176 15 N -0.019002 -0.000037 -0.021547 0.000436 0.000005 -0.000084 16 H 0.004731 0.000255 0.031153 0.000033 0.000000 -0.000017 17 H 0.000100 0.000002 0.000466 -0.000017 0.000000 0.000003 13 14 15 16 17 1 C 0.004957 0.000931 -0.064715 -0.010894 0.004332 2 C 0.000630 0.004406 0.007359 -0.000477 -0.000132 3 C 0.004653 -0.041508 0.000121 0.000011 0.000008 4 C -0.038756 0.355610 0.005887 -0.000149 -0.000004 5 C 0.348536 -0.039220 -0.086113 0.005639 -0.007213 6 C -0.043781 0.003784 0.312738 -0.008095 -0.021502 7 C -0.000112 0.000009 -0.019002 0.004731 0.000100 8 O 0.000000 0.000000 -0.000037 0.000255 0.000002 9 O 0.000002 0.000000 -0.021547 0.031153 0.000466 10 H 0.000000 0.000000 0.000436 0.000033 -0.000017 11 H -0.000183 -0.004976 0.000005 0.000000 0.000000 12 H 0.000016 -0.000176 -0.000084 -0.000017 0.000003 13 H 0.613499 -0.006232 -0.009133 -0.000052 0.007527 14 H -0.006232 0.594931 -0.000131 0.000002 -0.000017 15 N -0.009133 -0.000131 7.108254 0.288895 0.315883 16 H -0.000052 0.000002 0.288895 0.342659 -0.022393 17 H 0.007527 -0.000017 0.315883 -0.022393 0.390699 Mulliken atomic charges: 1 1 C 0.038319 2 C -0.171684 3 C -0.146981 4 C -0.123562 5 C -0.185355 6 C 0.330063 7 C 0.546611 8 O -0.484091 9 O -0.620601 10 H 0.412052 11 H 0.128566 12 H 0.163509 13 H 0.118429 14 H 0.132585 15 N -0.838816 16 H 0.368698 17 H 0.332257 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038319 2 C -0.008175 3 C -0.018415 4 C 0.009023 5 C -0.066926 6 C 0.330063 7 C 0.546611 8 O -0.484091 9 O -0.208549 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.137860 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.436439 2 C 0.139882 3 C -0.270712 4 C 0.201542 5 C -0.177133 6 C 0.606780 7 C 1.311985 8 O -0.810513 9 O -0.712639 10 H 0.297284 11 H 0.020008 12 H 0.069210 13 H 0.006946 14 H 0.017480 15 N -0.765435 16 H 0.278331 17 H 0.223422 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.436439 2 C 0.209092 3 C -0.250704 4 C 0.219022 5 C -0.170187 6 C 0.606780 7 C 1.311985 8 O -0.810513 9 O -0.415355 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.263682 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.7343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6352 Y= 3.2451 Z= 0.0004 Tot= 3.3067 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1388 YY= -51.4155 ZZ= -60.0897 XY= -5.0969 XZ= 0.0002 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4092 YY= 2.1325 ZZ= -6.5417 XY= -5.0969 XZ= 0.0002 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8052 YYY= 30.5019 ZZZ= -0.0025 XYY= 9.3565 XXY= 17.9838 XXZ= 0.0024 XZZ= -11.9674 YZZ= -0.2561 YYZ= 0.0048 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.4713 YYYY= -511.8661 ZZZZ= -56.8722 XXXY= -47.4166 XXXZ= -0.0295 YYYX= -11.6366 YYYZ= -0.0208 ZZZX= -0.0371 ZZZY= -0.0397 XXYY= -289.0080 XXZZ= -199.9392 YYZZ= -120.9887 XXYZ= -0.0155 YYXZ= -0.0143 ZZXY= 3.7535 N-N= 4.995562510403D+02 E-N=-2.109528374244D+03 KE= 4.717713308556D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.19681 29.02397 2 (A)--O -19.12909 29.02554 3 (A)--O -14.34773 21.95516 4 (A)--O -10.31616 15.88780 5 (A)--O -10.24653 15.88426 6 (A)--O -10.19622 15.88011 7 (A)--O -10.19617 15.88022 8 (A)--O -10.18970 15.88046 9 (A)--O -10.18744 15.88004 10 (A)--O -10.17871 15.88044 11 (A)--O -1.10007 2.47893 12 (A)--O -1.00574 2.82800 13 (A)--O -0.92871 1.83016 14 (A)--O -0.83945 1.57395 15 (A)--O -0.76249 1.63594 16 (A)--O -0.73071 1.68125 17 (A)--O -0.65779 1.70418 18 (A)--O -0.61076 1.51692 19 (A)--O -0.58922 1.68188 20 (A)--O -0.53960 1.49538 21 (A)--O -0.53031 1.34785 22 (A)--O -0.49288 1.65889 23 (A)--O -0.46946 2.30437 24 (A)--O -0.45815 1.46014 25 (A)--O -0.44297 1.56417 26 (A)--O -0.43250 1.52760 27 (A)--O -0.42361 1.34945 28 (A)--O -0.39977 2.11507 29 (A)--O -0.38177 1.20118 30 (A)--O -0.36102 1.56085 31 (A)--O -0.34650 1.51934 32 (A)--O -0.32220 1.91825 33 (A)--O -0.30880 1.62008 34 (A)--O -0.27316 2.42462 35 (A)--O -0.25256 1.25820 36 (A)--O -0.20346 1.45105 37 (A)--V -0.03639 1.66845 38 (A)--V 0.01564 1.50490 39 (A)--V 0.06541 1.88032 40 (A)--V 0.07178 1.30548 41 (A)--V 0.09140 1.14417 42 (A)--V 0.10514 1.13199 43 (A)--V 0.14755 1.18111 44 (A)--V 0.16959 1.30318 45 (A)--V 0.17752 1.19014 46 (A)--V 0.18461 1.91618 47 (A)--V 0.19754 1.21062 48 (A)--V 0.24038 2.68631 49 (A)--V 0.25475 2.08039 50 (A)--V 0.28250 1.88328 51 (A)--V 0.30502 1.89991 52 (A)--V 0.33185 1.74170 53 (A)--V 0.34640 1.76721 54 (A)--V 0.38411 2.08762 55 (A)--V 0.40705 2.25852 56 (A)--V 0.49939 1.89596 57 (A)--V 0.51263 1.99698 58 (A)--V 0.52552 1.97661 59 (A)--V 0.53202 2.18853 60 (A)--V 0.55066 2.01153 61 (A)--V 0.55636 2.16069 62 (A)--V 0.57743 2.36906 63 (A)--V 0.59537 2.14206 64 (A)--V 0.59966 1.95014 65 (A)--V 0.60688 2.25562 66 (A)--V 0.61957 2.12600 67 (A)--V 0.64127 2.14908 68 (A)--V 0.64165 2.14048 69 (A)--V 0.66289 2.25929 70 (A)--V 0.66448 2.56395 71 (A)--V 0.68923 3.12303 72 (A)--V 0.70011 2.27669 73 (A)--V 0.74498 2.55001 74 (A)--V 0.74960 2.54847 75 (A)--V 0.78821 2.63742 76 (A)--V 0.81877 2.32352 77 (A)--V 0.82606 2.81867 78 (A)--V 0.83616 2.65066 79 (A)--V 0.84757 2.71223 80 (A)--V 0.87502 3.15728 81 (A)--V 0.89357 2.95168 82 (A)--V 0.89768 2.58334 83 (A)--V 0.92251 2.83370 84 (A)--V 0.92545 3.45956 85 (A)--V 0.93761 2.79736 86 (A)--V 0.96602 2.68113 87 (A)--V 0.99455 2.42242 88 (A)--V 1.02340 2.47072 89 (A)--V 1.04512 3.35537 90 (A)--V 1.06340 2.47310 91 (A)--V 1.08560 2.25838 92 (A)--V 1.10744 2.62001 93 (A)--V 1.15995 2.75044 94 (A)--V 1.17692 2.68239 95 (A)--V 1.24281 2.38753 96 (A)--V 1.26847 2.79933 97 (A)--V 1.28347 2.90813 98 (A)--V 1.29253 2.43096 99 (A)--V 1.36264 2.54409 100 (A)--V 1.37487 2.55914 101 (A)--V 1.37599 3.17252 102 (A)--V 1.40789 2.58895 103 (A)--V 1.44776 2.61763 104 (A)--V 1.45548 2.67599 105 (A)--V 1.48302 2.65760 106 (A)--V 1.50198 2.68499 107 (A)--V 1.50471 2.70956 108 (A)--V 1.59008 2.90091 109 (A)--V 1.64742 2.80818 110 (A)--V 1.67011 2.96199 111 (A)--V 1.69448 2.80055 112 (A)--V 1.69701 3.04739 113 (A)--V 1.75104 2.99090 114 (A)--V 1.77150 2.88699 115 (A)--V 1.77213 3.05678 116 (A)--V 1.81775 3.22592 117 (A)--V 1.85687 2.97698 118 (A)--V 1.87512 3.21373 119 (A)--V 1.88219 3.36469 120 (A)--V 1.91531 3.38616 121 (A)--V 1.95895 3.41937 122 (A)--V 1.97002 3.50366 123 (A)--V 1.99257 3.21641 124 (A)--V 2.01685 3.59735 125 (A)--V 2.02494 3.55282 126 (A)--V 2.05830 3.38999 127 (A)--V 2.12375 3.53472 128 (A)--V 2.14190 3.36360 129 (A)--V 2.18633 3.57803 130 (A)--V 2.24164 3.44431 131 (A)--V 2.25680 3.65749 132 (A)--V 2.26845 3.51982 133 (A)--V 2.31213 3.57097 134 (A)--V 2.32075 3.74877 135 (A)--V 2.35131 3.86190 136 (A)--V 2.36443 3.61635 137 (A)--V 2.43999 3.95998 138 (A)--V 2.46889 4.26279 139 (A)--V 2.52498 3.79269 140 (A)--V 2.57150 4.11749 141 (A)--V 2.62081 3.88918 142 (A)--V 2.63446 4.20272 143 (A)--V 2.64693 4.34552 144 (A)--V 2.68387 3.95640 145 (A)--V 2.71243 4.51503 146 (A)--V 2.75072 4.62518 147 (A)--V 2.76933 4.52954 148 (A)--V 2.85914 4.67298 149 (A)--V 2.86168 4.68294 150 (A)--V 2.93673 4.72325 151 (A)--V 3.00004 5.04482 152 (A)--V 3.09724 4.76412 153 (A)--V 3.23714 5.16606 154 (A)--V 3.42798 5.30682 155 (A)--V 3.84066 10.36215 156 (A)--V 3.92537 10.35972 157 (A)--V 4.07737 10.18954 158 (A)--V 4.10650 10.25678 159 (A)--V 4.13201 10.18451 160 (A)--V 4.26302 10.43959 161 (A)--V 4.33672 10.51944 162 (A)--V 4.39128 10.51428 163 (A)--V 4.49323 10.95563 164 (A)--V 4.75531 10.51160 Total kinetic energy from orbitals= 4.717713308556D+02 Exact polarizability: 115.996 -1.013 103.904 0.006 0.010 30.156 Approx polarizability: 181.026 1.620 185.958 0.010 0.018 46.122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103397 -0.000062228 -0.000003050 2 6 -0.000173619 -0.000241497 -0.000001376 3 6 0.000023151 0.000459727 0.000000086 4 6 0.000318775 -0.000348760 0.000001017 5 6 -0.000541150 -0.000017292 -0.000000188 6 6 0.000243776 0.000130982 -0.000000704 7 6 -0.000493743 0.000188696 0.000015175 8 8 0.000105242 -0.000227797 -0.000006039 9 8 0.000318170 -0.000121602 -0.000004982 10 1 0.000027006 0.000134541 0.000000316 11 1 0.000025413 -0.000003275 0.000000130 12 1 0.000020699 0.000125650 0.000000082 13 1 0.000115018 -0.000013930 0.000000054 14 1 0.000023282 -0.000001683 -0.000000329 15 7 0.000140375 -0.000048006 -0.000000379 16 1 0.000008319 0.000048569 0.000000196 17 1 -0.000057317 -0.000002094 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541150 RMS 0.000168265 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000103( 1) -0.000062( 18) -0.000003( 35) 2 C -0.000174( 2) -0.000241( 19) -0.000001( 36) 3 C 0.000023( 3) 0.000460( 20) 0.000000( 37) 4 C 0.000319( 4) -0.000349( 21) 0.000001( 38) 5 C -0.000541( 5) -0.000017( 22) 0.000000( 39) 6 C 0.000244( 6) 0.000131( 23) -0.000001( 40) 7 C -0.000494( 7) 0.000189( 24) 0.000015( 41) 8 O 0.000105( 8) -0.000228( 25) -0.000006( 42) 9 O 0.000318( 9) -0.000122( 26) -0.000005( 43) 10 H 0.000027( 10) 0.000135( 27) 0.000000( 44) 11 H 0.000025( 11) -0.000003( 28) 0.000000( 45) 12 H 0.000021( 12) 0.000126( 29) 0.000000( 46) 13 H 0.000115( 13) -0.000014( 30) 0.000000( 47) 14 H 0.000023( 14) -0.000002( 31) 0.000000( 48) 15 N 0.000140( 15) -0.000048( 32) 0.000000( 49) 16 H 0.000008( 16) 0.000049( 33) 0.000000( 50) 17 H -0.000057( 17) -0.000002( 34) 0.000000( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000541150 RMS 0.000168265 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.177126921 A.U. after 11 cycles Convg = 0.4868D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 8.33D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19247 -19.12622 -14.34848 -10.31368 -10.24850 Alpha occ. eigenvalues -- -10.20060 -10.19756 -10.19202 -10.19122 -10.18240 Alpha occ. eigenvalues -- -1.09611 -1.00226 -0.92982 -0.84209 -0.76457 Alpha occ. eigenvalues -- -0.73340 -0.65803 -0.61309 -0.58933 -0.54013 Alpha occ. eigenvalues -- -0.53186 -0.49415 -0.46680 -0.46048 -0.44018 Alpha occ. eigenvalues -- -0.43474 -0.42650 -0.39835 -0.38327 -0.36411 Alpha occ. eigenvalues -- -0.34920 -0.32110 -0.30863 -0.26997 -0.25497 Alpha occ. eigenvalues -- -0.20547 Alpha virt. eigenvalues -- -0.03733 0.01295 0.06468 0.07544 0.09215 Alpha virt. eigenvalues -- 0.10016 0.14541 0.16614 0.17334 0.18258 Alpha virt. eigenvalues -- 0.19458 0.24154 0.25279 0.28044 0.30408 Alpha virt. eigenvalues -- 0.32908 0.34471 0.38377 0.40529 0.49897 Alpha virt. eigenvalues -- 0.51132 0.52351 0.53019 0.54947 0.55501 Alpha virt. eigenvalues -- 0.57453 0.59243 0.59680 0.60285 0.61541 Alpha virt. eigenvalues -- 0.63871 0.64224 0.65990 0.66390 0.69034 Alpha virt. eigenvalues -- 0.69810 0.74806 0.74889 0.79169 0.81750 Alpha virt. eigenvalues -- 0.82230 0.83365 0.84257 0.87454 0.89299 Alpha virt. eigenvalues -- 0.89694 0.92150 0.92984 0.93488 0.96414 Alpha virt. eigenvalues -- 0.99313 1.02342 1.04880 1.06204 1.08267 Alpha virt. eigenvalues -- 1.10694 1.15964 1.17564 1.24030 1.26799 Alpha virt. eigenvalues -- 1.28286 1.29280 1.36057 1.37356 1.37799 Alpha virt. eigenvalues -- 1.41039 1.44473 1.45422 1.47981 1.49861 Alpha virt. eigenvalues -- 1.50483 1.58992 1.64688 1.67013 1.69732 Alpha virt. eigenvalues -- 1.69816 1.75056 1.77069 1.77376 1.81978 Alpha virt. eigenvalues -- 1.85819 1.87309 1.88156 1.91372 1.95982 Alpha virt. eigenvalues -- 1.96716 1.99201 2.01418 2.02458 2.05933 Alpha virt. eigenvalues -- 2.12100 2.14049 2.18395 2.23822 2.25568 Alpha virt. eigenvalues -- 2.26623 2.30922 2.32169 2.35105 2.36499 Alpha virt. eigenvalues -- 2.44077 2.46962 2.52480 2.56996 2.62050 Alpha virt. eigenvalues -- 2.63146 2.64559 2.68393 2.71044 2.75183 Alpha virt. eigenvalues -- 2.76759 2.85662 2.86099 2.93571 3.00240 Alpha virt. eigenvalues -- 3.09859 3.23628 3.42559 3.84224 3.92740 Alpha virt. eigenvalues -- 4.07548 4.10358 4.12894 4.26300 4.33553 Alpha virt. eigenvalues -- 4.39007 4.49395 4.75353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.048482 0.498622 -0.027373 -0.038898 -0.026958 0.459671 2 C 0.498622 5.009713 0.494487 -0.017764 -0.055609 -0.032234 3 C -0.027373 0.494487 4.947400 0.516821 -0.032723 -0.040292 4 C -0.038898 -0.017764 0.516821 4.839947 0.551957 -0.007317 5 C -0.026958 -0.055609 -0.032723 0.551957 5.028228 0.490029 6 C 0.459671 -0.032234 -0.040292 -0.007317 0.490029 4.578006 7 C 0.300462 -0.058771 0.008554 -0.000359 0.006898 -0.032520 8 O -0.089419 -0.000551 0.001104 -0.000012 -0.000058 0.003168 9 O -0.071358 0.004369 -0.000059 -0.000001 0.000072 -0.000778 10 H 0.009907 -0.000306 0.000001 0.000000 0.000012 -0.000366 11 H 0.003360 -0.037911 0.359940 -0.044379 0.004479 0.001000 12 H -0.039825 0.355131 -0.042323 0.004569 0.000550 0.004714 13 H 0.005061 0.000626 0.004711 -0.040437 0.346901 -0.043136 14 H 0.000927 0.004509 -0.042855 0.353638 -0.040509 0.003885 15 N -0.064489 0.007320 0.000138 0.005911 -0.086456 0.315235 16 H -0.010822 -0.000476 0.000010 -0.000145 0.005604 -0.007788 17 H 0.004352 -0.000135 0.000008 -0.000003 -0.007376 -0.022133 7 8 9 10 11 12 1 C 0.300462 -0.089419 -0.071358 0.009907 0.003360 -0.039825 2 C -0.058771 -0.000551 0.004369 -0.000306 -0.037911 0.355131 3 C 0.008554 0.001104 -0.000059 0.000001 0.359940 -0.042323 4 C -0.000359 -0.000012 -0.000001 0.000000 -0.044379 0.004569 5 C 0.006898 -0.000058 0.000072 0.000012 0.004479 0.000550 6 C -0.032520 0.003168 -0.000778 -0.000366 0.001000 0.004714 7 C 4.448489 0.577662 0.229763 -0.005372 -0.000174 -0.011175 8 O 0.577662 8.051885 -0.096340 0.014450 -0.000001 0.015835 9 O 0.229763 -0.096340 8.326327 0.217680 0.000000 0.000446 10 H -0.005372 0.014450 0.217680 0.344592 0.000000 -0.000039 11 H -0.000174 -0.000001 0.000000 0.000000 0.602293 -0.004965 12 H -0.011175 0.015835 0.000446 -0.000039 -0.004965 0.550362 13 H -0.000113 0.000000 0.000002 0.000000 -0.000187 0.000016 14 H 0.000010 0.000000 0.000000 0.000000 -0.005156 -0.000179 15 N -0.018524 -0.000037 -0.021595 0.000424 0.000005 -0.000084 16 H 0.004651 0.000258 0.031639 0.000000 0.000000 -0.000017 17 H 0.000102 0.000002 0.000480 -0.000017 0.000000 0.000003 13 14 15 16 17 1 C 0.005061 0.000927 -0.064489 -0.010822 0.004352 2 C 0.000626 0.004509 0.007320 -0.000476 -0.000135 3 C 0.004711 -0.042855 0.000138 0.000010 0.000008 4 C -0.040437 0.353638 0.005911 -0.000145 -0.000003 5 C 0.346901 -0.040509 -0.086456 0.005604 -0.007376 6 C -0.043136 0.003885 0.315235 -0.007788 -0.022133 7 C -0.000113 0.000010 -0.018524 0.004651 0.000102 8 O 0.000000 0.000000 -0.000037 0.000258 0.000002 9 O 0.000002 0.000000 -0.021595 0.031639 0.000480 10 H 0.000000 0.000000 0.000424 0.000000 -0.000017 11 H -0.000187 -0.005156 0.000005 0.000000 0.000000 12 H 0.000016 -0.000179 -0.000084 -0.000017 0.000003 13 H 0.623025 -0.006459 -0.009247 -0.000059 0.007591 14 H -0.006459 0.612139 -0.000135 0.000002 -0.000017 15 N -0.009247 -0.000135 7.104596 0.288354 0.315872 16 H -0.000059 0.000002 0.288354 0.337392 -0.022016 17 H 0.007591 -0.000017 0.315872 -0.022016 0.392864 Mulliken atomic charges: 1 1 C 0.038297 2 C -0.171019 3 C -0.147549 4 C -0.123527 5 C -0.185042 6 C 0.330859 7 C 0.550417 8 O -0.477947 9 O -0.620647 10 H 0.419033 11 H 0.121694 12 H 0.166980 13 H 0.111705 14 H 0.120200 15 N -0.837290 16 H 0.373411 17 H 0.330424 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038297 2 C -0.004039 3 C -0.025854 4 C -0.003327 5 C -0.073337 6 C 0.330859 7 C 0.550417 8 O -0.477947 9 O -0.201615 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.133454 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.424540 2 C 0.141477 3 C -0.272094 4 C 0.196336 5 C -0.174787 6 C 0.602255 7 C 1.298679 8 O -0.796222 9 O -0.714491 10 H 0.306846 11 H 0.014314 12 H 0.072279 13 H 0.001805 14 H 0.007048 15 N -0.764756 16 H 0.284342 17 H 0.221509 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.424540 2 C 0.213756 3 C -0.257780 4 C 0.203384 5 C -0.172982 6 C 0.602255 7 C 1.298679 8 O -0.796222 9 O -0.407645 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.258905 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1384.0581 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0792 Y= 3.2503 Z= 0.0004 Tot= 3.2513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5684 YY= -51.4091 ZZ= -60.1019 XY= -4.9925 XZ= 0.0001 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1247 YY= 2.2841 ZZ= -6.4087 XY= -4.9925 XZ= 0.0001 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.5419 YYY= 30.5638 ZZZ= -0.0025 XYY= 8.1674 XXY= 18.1631 XXZ= 0.0021 XZZ= -12.2756 YZZ= -0.2469 YYZ= 0.0048 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.0629 YYYY= -512.1607 ZZZZ= -56.9025 XXXY= -46.2805 XXXZ= -0.0298 YYYX= -11.1680 YYYZ= -0.0208 ZZZX= -0.0371 ZZZY= -0.0397 XXYY= -290.0159 XXZZ= -200.3074 YYZZ= -120.9861 XXYZ= -0.0155 YYXZ= -0.0143 ZZXY= 3.8303 N-N= 4.995562510403D+02 E-N=-2.109476991310D+03 KE= 4.717665872416D+02 Exact polarizability: 115.531 -1.166 104.117 0.006 0.010 30.158 Approx polarizability: 179.926 1.196 186.620 0.010 0.018 46.126 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001548299 -0.000512437 -0.000002994 2 6 -0.001183086 0.000721846 -0.000001342 3 6 0.001263865 0.000644710 0.000000183 4 6 -0.000487018 -0.000863697 0.000000917 5 6 0.000010925 0.000300808 -0.000000213 6 6 -0.000487462 0.000521480 -0.000000625 7 6 -0.004211464 0.000578401 0.000015000 8 8 0.001879936 0.000450299 -0.000005905 9 8 0.001821396 -0.001325030 -0.000005116 10 1 -0.000467749 0.000326379 0.000000363 11 1 0.000014435 -0.000179658 0.000000122 12 1 -0.000054783 0.000115109 0.000000093 13 1 0.000024191 0.000057784 0.000000086 14 1 0.000272594 -0.000001383 -0.000000283 15 7 0.000833319 -0.000855045 -0.000000511 16 1 -0.000539829 -0.000052126 0.000000197 17 1 -0.000237570 0.000072559 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004211464 RMS 0.000855111 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.178072040 A.U. after 11 cycles Convg = 0.4929D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 6.34D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20115 -19.13194 -14.34702 -10.31860 -10.24460 Alpha occ. eigenvalues -- -10.19493 -10.19179 -10.18741 -10.18370 -10.17506 Alpha occ. eigenvalues -- -1.10402 -1.00920 -0.92765 -0.83690 -0.76049 Alpha occ. eigenvalues -- -0.72807 -0.65773 -0.60850 -0.58907 -0.53921 Alpha occ. eigenvalues -- -0.52883 -0.49177 -0.47201 -0.45583 -0.44586 Alpha occ. eigenvalues -- -0.43022 -0.42076 -0.40121 -0.38026 -0.35777 Alpha occ. eigenvalues -- -0.34363 -0.32459 -0.30776 -0.27633 -0.25015 Alpha occ. eigenvalues -- -0.20145 Alpha virt. eigenvalues -- -0.03560 0.01833 0.06561 0.06622 0.09234 Alpha virt. eigenvalues -- 0.11037 0.14855 0.17258 0.18261 0.18668 Alpha virt. eigenvalues -- 0.20136 0.23908 0.25650 0.28468 0.30591 Alpha virt. eigenvalues -- 0.33465 0.34815 0.38457 0.40881 0.49963 Alpha virt. eigenvalues -- 0.51354 0.52745 0.53376 0.55206 0.55781 Alpha virt. eigenvalues -- 0.58029 0.59821 0.60233 0.61097 0.62383 Alpha virt. eigenvalues -- 0.64038 0.64458 0.66508 0.66592 0.68827 Alpha virt. eigenvalues -- 0.70214 0.74099 0.75119 0.78442 0.82006 Alpha virt. eigenvalues -- 0.82879 0.83958 0.85263 0.87551 0.89107 Alpha virt. eigenvalues -- 0.90100 0.92109 0.92408 0.94013 0.96804 Alpha virt. eigenvalues -- 0.99596 1.02350 1.04145 1.06463 1.08849 Alpha virt. eigenvalues -- 1.10788 1.16045 1.17832 1.24524 1.26894 Alpha virt. eigenvalues -- 1.28413 1.29224 1.36465 1.37409 1.37616 Alpha virt. eigenvalues -- 1.40531 1.45084 1.45658 1.48625 1.50471 Alpha virt. eigenvalues -- 1.50533 1.59025 1.64788 1.67006 1.69163 Alpha virt. eigenvalues -- 1.69585 1.75132 1.76925 1.77353 1.81586 Alpha virt. eigenvalues -- 1.85558 1.87679 1.88285 1.91703 1.95822 Alpha virt. eigenvalues -- 1.97285 1.99311 2.01944 2.02524 2.05749 Alpha virt. eigenvalues -- 2.12647 2.14328 2.18869 2.24503 2.25789 Alpha virt. eigenvalues -- 2.27061 2.31502 2.31973 2.35151 2.36387 Alpha virt. eigenvalues -- 2.43921 2.46824 2.52515 2.57298 2.62094 Alpha virt. eigenvalues -- 2.63742 2.64824 2.68403 2.71433 2.74952 Alpha virt. eigenvalues -- 2.77123 2.86036 2.86362 2.93772 2.99774 Alpha virt. eigenvalues -- 3.09593 3.23801 3.43036 3.83894 3.92346 Alpha virt. eigenvalues -- 4.07902 4.10954 4.13504 4.26299 4.33782 Alpha virt. eigenvalues -- 4.39254 4.49260 4.75710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043137 0.496011 -0.025744 -0.039211 -0.026483 0.460569 2 C 0.496011 5.011699 0.498311 -0.017736 -0.055631 -0.031627 3 C -0.025744 0.498311 4.938649 0.515156 -0.033119 -0.040790 4 C -0.039211 -0.017736 0.515156 4.832095 0.551720 -0.007347 5 C -0.026483 -0.055631 -0.033119 0.551720 5.021654 0.490535 6 C 0.460569 -0.031627 -0.040790 -0.007347 0.490535 4.584879 7 C 0.306916 -0.060882 0.008603 -0.000453 0.007061 -0.033869 8 O -0.089921 -0.001136 0.001078 -0.000011 -0.000058 0.003200 9 O -0.069587 0.004287 -0.000061 0.000000 0.000064 -0.000378 10 H 0.010221 -0.000317 0.000001 0.000000 0.000013 -0.000418 11 H 0.003341 -0.038292 0.361914 -0.041325 0.004379 0.000987 12 H -0.041938 0.355958 -0.042190 0.004668 0.000518 0.004777 13 H 0.004856 0.000635 0.004596 -0.037119 0.350071 -0.044395 14 H 0.000933 0.004307 -0.040204 0.357294 -0.037969 0.003688 15 N -0.064937 0.007399 0.000103 0.005865 -0.085768 0.310225 16 H -0.010966 -0.000479 0.000012 -0.000153 0.005675 -0.008406 17 H 0.004312 -0.000128 0.000008 -0.000004 -0.007047 -0.020880 7 8 9 10 11 12 1 C 0.306916 -0.089921 -0.069587 0.010221 0.003341 -0.041938 2 C -0.060882 -0.001136 0.004287 -0.000317 -0.038292 0.355958 3 C 0.008603 0.001078 -0.000061 0.000001 0.361914 -0.042190 4 C -0.000453 -0.000011 0.000000 0.000000 -0.041325 0.004668 5 C 0.007061 -0.000058 0.000064 0.000013 0.004379 0.000518 6 C -0.033869 0.003200 -0.000378 -0.000418 0.000987 0.004777 7 C 4.461809 0.576428 0.223700 -0.005390 -0.000173 -0.011724 8 O 0.576428 8.066398 -0.096786 0.015670 -0.000001 0.015161 9 O 0.223700 -0.096786 8.336348 0.212826 0.000000 0.000439 10 H -0.005390 0.015670 0.212826 0.362013 0.000000 -0.000040 11 H -0.000173 -0.000001 0.000000 0.000000 0.583687 -0.004944 12 H -0.011724 0.015161 0.000439 -0.000040 -0.004944 0.559538 13 H -0.000111 0.000000 0.000002 0.000000 -0.000179 0.000015 14 H 0.000009 0.000000 0.000000 0.000000 -0.004804 -0.000173 15 N -0.019487 -0.000037 -0.021493 0.000447 0.000005 -0.000085 16 H 0.004811 0.000252 0.030668 0.000070 0.000000 -0.000016 17 H 0.000098 0.000002 0.000451 -0.000018 0.000000 0.000003 13 14 15 16 17 1 C 0.004856 0.000933 -0.064937 -0.010966 0.004312 2 C 0.000635 0.004307 0.007399 -0.000479 -0.000128 3 C 0.004596 -0.040204 0.000103 0.000012 0.000008 4 C -0.037119 0.357294 0.005865 -0.000153 -0.000004 5 C 0.350071 -0.037969 -0.085768 0.005675 -0.007047 6 C -0.044395 0.003688 0.310225 -0.008406 -0.020880 7 C -0.000111 0.000009 -0.019487 0.004811 0.000098 8 O 0.000000 0.000000 -0.000037 0.000252 0.000002 9 O 0.000002 0.000000 -0.021493 0.030668 0.000451 10 H 0.000000 0.000000 0.000447 0.000070 -0.000018 11 H -0.000179 -0.004804 0.000005 0.000000 0.000000 12 H 0.000015 -0.000173 -0.000085 -0.000016 0.000003 13 H 0.604130 -0.006014 -0.009021 -0.000046 0.007465 14 H -0.006014 0.578277 -0.000128 0.000003 -0.000016 15 N -0.009021 -0.000128 7.111930 0.289359 0.315881 16 H -0.000046 0.000003 0.289359 0.348027 -0.022766 17 H 0.007465 -0.000016 0.315881 -0.022766 0.388533 Mulliken atomic charges: 1 1 C 0.038493 2 C -0.172378 3 C -0.146323 4 C -0.123439 5 C -0.185616 6 C 0.329252 7 C 0.542652 8 O -0.490239 9 O -0.620480 10 H 0.404922 11 H 0.135405 12 H 0.160033 13 H 0.125115 14 H 0.144798 15 N -0.840258 16 H 0.363956 17 H 0.334107 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038493 2 C -0.012345 3 C -0.010918 4 C 0.021359 5 C -0.060502 6 C 0.329252 7 C 0.542652 8 O -0.490239 9 O -0.215557 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.142195 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.448044 2 C 0.138122 3 C -0.269199 4 C 0.206967 5 C -0.179655 6 C 0.611477 7 C 1.324901 8 O -0.824916 9 O -0.710528 10 H 0.287494 11 H 0.025708 12 H 0.066202 13 H 0.012067 14 H 0.027810 15 N -0.766078 16 H 0.272311 17 H 0.225361 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.448044 2 C 0.204324 3 C -0.243491 4 C 0.234778 5 C -0.167588 6 C 0.611477 7 C 1.324901 8 O -0.824916 9 O -0.423034 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.268407 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.4191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1936 Y= 3.2406 Z= 0.0005 Tot= 3.4534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7206 YY= -51.4214 ZZ= -60.0779 XY= -5.2021 XZ= 0.0002 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6861 YY= 1.9852 ZZ= -6.6713 XY= -5.2021 XZ= 0.0002 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.0611 YYY= 30.4457 ZZZ= -0.0024 XYY= 10.5464 XXY= 17.8030 XXZ= 0.0027 XZZ= -11.6576 YZZ= -0.2646 YYZ= 0.0049 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.1092 YYYY= -511.5688 ZZZZ= -56.8428 XXXY= -48.5464 XXXZ= -0.0292 YYYX= -12.1069 YYYZ= -0.0208 ZZZX= -0.0370 ZZZY= -0.0397 XXYY= -288.0174 XXZZ= -199.5793 YYZZ= -120.9921 XXYZ= -0.0155 YYXZ= -0.0143 ZZXY= 3.6758 N-N= 4.995562510403D+02 E-N=-2.109579166275D+03 KE= 4.717761860672D+02 Exact polarizability: 116.507 -0.860 103.696 0.006 0.010 30.154 Approx polarizability: 182.258 2.052 185.330 0.010 0.018 46.118 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001833885 0.000598091 -0.000003110 2 6 0.000598022 -0.000705919 -0.000001411 3 6 -0.000470193 -0.000194256 -0.000000013 4 6 0.000258135 -0.000055649 0.000001114 5 6 -0.000642451 0.000607445 -0.000000162 6 6 0.001000709 -0.000744384 -0.000000776 7 6 0.004051603 0.000484461 0.000015351 8 8 -0.002193089 -0.000927721 -0.000006177 9 8 -0.001667382 0.000695741 -0.000004840 10 1 0.000679247 -0.000235742 0.000000265 11 1 0.000021340 0.000123881 0.000000138 12 1 0.000280879 -0.000015899 0.000000070 13 1 0.000089285 -0.000257514 0.000000023 14 1 -0.000204161 -0.000038265 -0.000000372 15 7 -0.000750692 0.000550454 -0.000000248 16 1 0.000606148 0.000090187 0.000000193 17 1 0.000176483 0.000025088 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.004051603 RMS 0.000826412 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.175165125 A.U. after 11 cycles Convg = 0.3756D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 1 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 5.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.23 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19729 -19.12791 -14.35063 -10.31532 -10.24720 Alpha occ. eigenvalues -- -10.19600 -10.19582 -10.18827 -10.18803 -10.17703 Alpha occ. eigenvalues -- -1.09997 -1.00492 -0.93114 -0.83928 -0.76228 Alpha occ. eigenvalues -- -0.73061 -0.65780 -0.61120 -0.58966 -0.54064 Alpha occ. eigenvalues -- -0.53171 -0.49263 -0.46902 -0.45795 -0.44265 Alpha occ. eigenvalues -- -0.43230 -0.42339 -0.39914 -0.38261 -0.35980 Alpha occ. eigenvalues -- -0.34584 -0.32224 -0.30874 -0.27179 -0.25204 Alpha occ. eigenvalues -- -0.20416 Alpha virt. eigenvalues -- -0.03581 0.01585 0.06614 0.06923 0.08679 Alpha virt. eigenvalues -- 0.10502 0.14777 0.16718 0.17764 0.18503 Alpha virt. eigenvalues -- 0.20117 0.24100 0.25503 0.28244 0.30594 Alpha virt. eigenvalues -- 0.33160 0.34640 0.38472 0.40670 0.49939 Alpha virt. eigenvalues -- 0.51310 0.52535 0.53233 0.55114 0.55571 Alpha virt. eigenvalues -- 0.57743 0.59565 0.59941 0.60773 0.62089 Alpha virt. eigenvalues -- 0.64214 0.64246 0.66160 0.66333 0.69006 Alpha virt. eigenvalues -- 0.70046 0.74468 0.74765 0.78854 0.81839 Alpha virt. eigenvalues -- 0.82588 0.83865 0.84887 0.87103 0.89307 Alpha virt. eigenvalues -- 0.89909 0.92219 0.92490 0.93848 0.96449 Alpha virt. eigenvalues -- 0.99490 1.02442 1.04705 1.06328 1.08613 Alpha virt. eigenvalues -- 1.10713 1.15936 1.17806 1.24303 1.26880 Alpha virt. eigenvalues -- 1.28423 1.29236 1.36174 1.37434 1.37529 Alpha virt. eigenvalues -- 1.40848 1.44835 1.45578 1.48358 1.50269 Alpha virt. eigenvalues -- 1.50551 1.58914 1.64494 1.66899 1.69385 Alpha virt. eigenvalues -- 1.69693 1.75110 1.77217 1.77220 1.81829 Alpha virt. eigenvalues -- 1.85753 1.87531 1.88320 1.91558 1.95945 Alpha virt. eigenvalues -- 1.97065 1.99210 2.01706 2.02535 2.05929 Alpha virt. eigenvalues -- 2.12405 2.14237 2.18635 2.24251 2.25431 Alpha virt. eigenvalues -- 2.26873 2.31264 2.32086 2.35025 2.36382 Alpha virt. eigenvalues -- 2.43910 2.46940 2.52476 2.57058 2.62153 Alpha virt. eigenvalues -- 2.63520 2.64706 2.68469 2.71254 2.75032 Alpha virt. eigenvalues -- 2.76954 2.85954 2.86209 2.93667 3.00151 Alpha virt. eigenvalues -- 3.09789 3.23703 3.42845 3.83864 3.92416 Alpha virt. eigenvalues -- 4.07773 4.10680 4.13277 4.26345 4.33723 Alpha virt. eigenvalues -- 4.39214 4.49393 4.75563 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.044980 0.497840 -0.026415 -0.039144 -0.026883 0.461819 2 C 0.497840 5.006864 0.496340 -0.018116 -0.055521 -0.031501 3 C -0.026415 0.496340 4.937970 0.516961 -0.032711 -0.040834 4 C -0.039144 -0.018116 0.516961 4.836275 0.550407 -0.007149 5 C -0.026883 -0.055521 -0.032711 0.550407 5.028572 0.492142 6 C 0.461819 -0.031501 -0.040834 -0.007149 0.492142 4.584436 7 C 0.302143 -0.059845 0.008616 -0.000407 0.006974 -0.033419 8 O -0.089184 -0.000715 0.001086 -0.000012 -0.000057 0.003168 9 O -0.070527 0.004310 -0.000061 0.000000 0.000065 -0.000643 10 H 0.010049 -0.000308 0.000001 0.000000 0.000013 -0.000395 11 H 0.003251 -0.036531 0.362148 -0.042157 0.004333 0.000998 12 H -0.040740 0.356892 -0.040680 0.004533 0.000559 0.004588 13 H 0.005087 0.000605 0.004744 -0.039559 0.346817 -0.045124 14 H 0.000927 0.004414 -0.040513 0.355657 -0.040374 0.003826 15 N -0.064670 0.007382 0.000097 0.005953 -0.086677 0.307582 16 H -0.011017 -0.000489 0.000011 -0.000148 0.005739 -0.007571 17 H 0.004393 -0.000136 0.000009 -0.000023 -0.007478 -0.021588 7 8 9 10 11 12 1 C 0.302143 -0.089184 -0.070527 0.010049 0.003251 -0.040740 2 C -0.059845 -0.000715 0.004310 -0.000308 -0.036531 0.356892 3 C 0.008616 0.001086 -0.000061 0.000001 0.362148 -0.040680 4 C -0.000407 -0.000012 0.000000 0.000000 -0.042157 0.004533 5 C 0.006974 -0.000057 0.000065 0.000013 0.004333 0.000559 6 C -0.033419 0.003168 -0.000643 -0.000395 0.000998 0.004588 7 C 4.458755 0.578152 0.223143 -0.005312 -0.000170 -0.011121 8 O 0.578152 8.050150 -0.096554 0.015303 -0.000001 0.015007 9 O 0.223143 -0.096554 8.338533 0.214991 0.000000 0.000437 10 H -0.005312 0.015303 0.214991 0.353624 0.000000 -0.000038 11 H -0.000170 -0.000001 0.000000 0.000000 0.579251 -0.004759 12 H -0.011121 0.015007 0.000437 -0.000038 -0.004759 0.542837 13 H -0.000113 0.000000 0.000002 0.000000 -0.000182 0.000016 14 H 0.000009 0.000000 0.000000 0.000000 -0.004877 -0.000174 15 N -0.019043 -0.000037 -0.021762 0.000423 0.000005 -0.000083 16 H 0.004882 0.000260 0.031849 0.000035 0.000000 -0.000017 17 H 0.000101 0.000002 0.000483 -0.000018 0.000000 0.000003 13 14 15 16 17 1 C 0.005087 0.000927 -0.064670 -0.011017 0.004393 2 C 0.000605 0.004414 0.007382 -0.000489 -0.000136 3 C 0.004744 -0.040513 0.000097 0.000011 0.000009 4 C -0.039559 0.355657 0.005953 -0.000148 -0.000023 5 C 0.346817 -0.040374 -0.086677 0.005739 -0.007478 6 C -0.045124 0.003826 0.307582 -0.007571 -0.021588 7 C -0.000113 0.000009 -0.019043 0.004882 0.000101 8 O 0.000000 0.000000 -0.000037 0.000260 0.000002 9 O 0.000002 0.000000 -0.021762 0.031849 0.000483 10 H 0.000000 0.000000 0.000423 0.000035 -0.000018 11 H -0.000182 -0.004877 0.000005 0.000000 0.000000 12 H 0.000016 -0.000174 -0.000083 -0.000017 0.000003 13 H 0.626766 -0.006363 -0.009504 -0.000059 0.007852 14 H -0.006363 0.595043 -0.000131 0.000003 -0.000017 15 N -0.009504 -0.000131 7.119075 0.287871 0.315124 16 H -0.000059 0.000003 0.287871 0.346386 -0.023141 17 H 0.007852 -0.000017 0.315124 -0.023141 0.399213 Mulliken atomic charges: 1 1 C 0.038090 2 C -0.171486 3 C -0.146769 4 C -0.123070 5 C -0.185919 6 C 0.329666 7 C 0.546655 8 O -0.476568 9 O -0.624266 10 H 0.411631 11 H 0.138693 12 H 0.172738 13 H 0.109016 14 H 0.132571 15 N -0.841607 16 H 0.365406 17 H 0.325220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038090 2 C 0.001252 3 C -0.008077 4 C 0.009501 5 C -0.076904 6 C 0.329666 7 C 0.546655 8 O -0.476568 9 O -0.212634 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.150981 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.428951 2 C 0.137716 3 C -0.264531 4 C 0.198429 5 C -0.177457 6 C 0.602196 7 C 1.306705 8 O -0.799202 9 O -0.716476 10 H 0.296107 11 H 0.028283 12 H 0.075362 13 H -0.000498 14 H 0.017533 15 N -0.766412 16 H 0.276192 17 H 0.215003 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.428951 2 C 0.213077 3 C -0.236247 4 C 0.215962 5 C -0.177955 6 C 0.602196 7 C 1.306705 8 O -0.799202 9 O -0.420369 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.275217 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.7003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6396 Y= 2.7465 Z= 0.0004 Tot= 2.8200 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0485 YY= -51.4612 ZZ= -60.0885 XY= -5.3049 XZ= 0.0002 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4842 YY= 2.0716 ZZ= -6.5558 XY= -5.3049 XZ= 0.0002 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.6882 YYY= 27.2239 ZZZ= -0.0026 XYY= 9.4399 XXY= 16.3053 XXZ= 0.0023 XZZ= -11.9529 YZZ= -0.5268 YYZ= 0.0045 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -901.8365 YYYY= -513.2091 ZZZZ= -56.8664 XXXY= -48.9608 XXXZ= -0.0296 YYYX= -13.3871 YYYZ= -0.0211 ZZZX= -0.0371 ZZZY= -0.0397 XXYY= -288.0954 XXZZ= -199.8827 YYZZ= -121.0083 XXYZ= -0.0155 YYXZ= -0.0144 ZZXY= 3.6060 N-N= 4.995562510403D+02 E-N=-2.109528294131D+03 KE= 4.717733307820D+02 Exact polarizability: 115.844 -0.803 103.689 0.006 0.010 30.159 Approx polarizability: 180.715 2.216 185.337 0.010 0.018 46.127 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524601 0.000677059 -0.000002929 2 6 -0.000683679 -0.000003837 -0.000001420 3 6 0.001029773 0.000553448 0.000000138 4 6 -0.000045372 -0.001329908 0.000000893 5 6 -0.001466633 0.000736182 -0.000000287 6 6 0.001737085 -0.002419947 -0.000000849 7 6 -0.000545189 -0.002176429 0.000014830 8 8 0.000618838 0.001622128 -0.000005875 9 8 -0.000647414 0.001231474 -0.000004860 10 1 0.000205717 -0.000410933 0.000000348 11 1 -0.000117337 0.000090351 0.000000162 12 1 0.000230774 0.000017786 0.000000115 13 1 0.000141072 0.000126111 0.000000124 14 1 0.000019139 -0.000158280 -0.000000321 15 7 -0.001106029 0.002143055 -0.000000334 16 1 0.000082910 -0.000352327 0.000000239 17 1 0.000021745 -0.000345936 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.002419947 RMS 0.000795877 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.179990649 A.U. after 11 cycles Convg = 0.3565D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. 2 vectors were produced by pass 15. Inv2: IOpt= 1 Iter= 1 AM= 7.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 43 with in-core refinement. Isotropic polarizability for W= 0.000000 83.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19635 -19.13029 -14.34489 -10.31699 -10.24587 Alpha occ. eigenvalues -- -10.19652 -10.19645 -10.19140 -10.18663 -10.18041 Alpha occ. eigenvalues -- -1.10019 -1.00656 -0.92635 -0.83965 -0.76272 Alpha occ. eigenvalues -- -0.73084 -0.65780 -0.61039 -0.58884 -0.53870 Alpha occ. eigenvalues -- -0.52890 -0.49311 -0.46994 -0.45838 -0.44331 Alpha occ. eigenvalues -- -0.43272 -0.42378 -0.40035 -0.38102 -0.36220 Alpha occ. eigenvalues -- -0.34709 -0.32220 -0.30885 -0.27454 -0.25309 Alpha occ. eigenvalues -- -0.20273 Alpha virt. eigenvalues -- -0.03697 0.01541 0.06469 0.07364 0.09605 Alpha virt. eigenvalues -- 0.10512 0.14711 0.17101 0.17827 0.18420 Alpha virt. eigenvalues -- 0.19459 0.23984 0.25446 0.28252 0.30411 Alpha virt. eigenvalues -- 0.33208 0.34646 0.38353 0.40741 0.49936 Alpha virt. eigenvalues -- 0.51210 0.52564 0.53167 0.55015 0.55697 Alpha virt. eigenvalues -- 0.57745 0.59507 0.59939 0.60640 0.61845 Alpha virt. eigenvalues -- 0.64010 0.64116 0.66239 0.66737 0.68845 Alpha virt. eigenvalues -- 0.69976 0.74517 0.75161 0.78784 0.81922 Alpha virt. eigenvalues -- 0.82561 0.83388 0.84644 0.87902 0.89394 Alpha virt. eigenvalues -- 0.89640 0.92274 0.92597 0.93696 0.96760 Alpha virt. eigenvalues -- 0.99421 1.02243 1.04320 1.06344 1.08504 Alpha virt. eigenvalues -- 1.10787 1.16044 1.17591 1.24257 1.26816 Alpha virt. eigenvalues -- 1.28267 1.29267 1.36351 1.37540 1.37675 Alpha virt. eigenvalues -- 1.40730 1.44714 1.45519 1.48246 1.50128 Alpha virt. eigenvalues -- 1.50391 1.59100 1.64983 1.67119 1.69512 Alpha virt. eigenvalues -- 1.69710 1.75095 1.77080 1.77209 1.81720 Alpha virt. eigenvalues -- 1.85619 1.87492 1.88117 1.91503 1.95846 Alpha virt. eigenvalues -- 1.96941 1.99302 2.01663 2.02452 2.05730 Alpha virt. eigenvalues -- 2.12343 2.14142 2.18630 2.24075 2.25928 Alpha virt. eigenvalues -- 2.26817 2.31160 2.32063 2.35234 2.36502 Alpha virt. eigenvalues -- 2.44085 2.46840 2.52519 2.57239 2.62009 Alpha virt. eigenvalues -- 2.63373 2.64679 2.68304 2.71231 2.75109 Alpha virt. eigenvalues -- 2.76912 2.85874 2.86124 2.93678 2.99858 Alpha virt. eigenvalues -- 3.09658 3.23725 3.42751 3.84257 3.92662 Alpha virt. eigenvalues -- 4.07696 4.10619 4.13127 4.26260 4.33619 Alpha virt. eigenvalues -- 4.39041 4.49253 4.75499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.046587 0.496785 -0.026693 -0.038955 -0.026562 0.458437 2 C 0.496785 5.014521 0.496593 -0.017369 -0.055737 -0.032340 3 C -0.026693 0.496593 4.948142 0.514934 -0.033130 -0.040272 4 C -0.038955 -0.017369 0.514934 4.835642 0.553284 -0.007511 5 C -0.026562 -0.055737 -0.033130 0.553284 5.021192 0.488509 6 C 0.458437 -0.032340 -0.040272 -0.007511 0.488509 4.578608 7 C 0.305352 -0.059803 0.008542 -0.000405 0.006987 -0.032981 8 O -0.090169 -0.000980 0.001097 -0.000011 -0.000059 0.003199 9 O -0.070456 0.004344 -0.000059 -0.000001 0.000071 -0.000510 10 H 0.010081 -0.000314 0.000001 0.000000 0.000012 -0.000389 11 H 0.003454 -0.039749 0.359601 -0.043511 0.004528 0.000988 12 H -0.040963 0.354043 -0.043908 0.004707 0.000508 0.004910 13 H 0.004831 0.000655 0.004564 -0.037964 0.350070 -0.042472 14 H 0.000935 0.004398 -0.042503 0.355568 -0.038066 0.003743 15 N -0.064753 0.007337 0.000145 0.005823 -0.085534 0.317729 16 H -0.010772 -0.000466 0.000011 -0.000150 0.005543 -0.008611 17 H 0.004270 -0.000127 0.000006 0.000014 -0.006960 -0.021400 7 8 9 10 11 12 1 C 0.305352 -0.090169 -0.070456 0.010081 0.003454 -0.040963 2 C -0.059803 -0.000980 0.004344 -0.000314 -0.039749 0.354043 3 C 0.008542 0.001097 -0.000059 0.000001 0.359601 -0.043908 4 C -0.000405 -0.000011 -0.000001 0.000000 -0.043511 0.004707 5 C 0.006987 -0.000059 0.000071 0.000012 0.004528 0.000508 6 C -0.032981 0.003199 -0.000510 -0.000389 0.000988 0.004910 7 C 4.451229 0.576016 0.230353 -0.005450 -0.000176 -0.011805 8 O 0.576016 8.068059 -0.096563 0.014800 -0.000001 0.015995 9 O 0.230353 -0.096563 8.324007 0.215694 0.000000 0.000448 10 H -0.005450 0.014800 0.215694 0.352669 0.000000 -0.000040 11 H -0.000176 -0.000001 0.000000 0.000000 0.606969 -0.005158 12 H -0.011805 0.015995 0.000448 -0.000040 -0.005158 0.567363 13 H -0.000111 0.000000 0.000002 0.000000 -0.000183 0.000016 14 H 0.000009 0.000000 0.000000 0.000000 -0.005079 -0.000179 15 N -0.018970 -0.000037 -0.021331 0.000448 0.000005 -0.000086 16 H 0.004585 0.000250 0.030468 0.000033 0.000000 -0.000016 17 H 0.000099 0.000002 0.000448 -0.000017 0.000000 0.000003 13 14 15 16 17 1 C 0.004831 0.000935 -0.064753 -0.010772 0.004270 2 C 0.000655 0.004398 0.007337 -0.000466 -0.000127 3 C 0.004564 -0.042503 0.000145 0.000011 0.000006 4 C -0.037964 0.355568 0.005823 -0.000150 0.000014 5 C 0.350070 -0.038066 -0.085534 0.005543 -0.006960 6 C -0.042472 0.003743 0.317729 -0.008611 -0.021400 7 C -0.000111 0.000009 -0.018970 0.004585 0.000099 8 O 0.000000 0.000000 -0.000037 0.000250 0.000002 9 O 0.000002 0.000000 -0.021331 0.030468 0.000448 10 H 0.000000 0.000000 0.000448 0.000033 -0.000017 11 H -0.000183 -0.005079 0.000005 0.000000 0.000000 12 H 0.000016 -0.000179 -0.000086 -0.000016 0.000003 13 H 0.600566 -0.006104 -0.008780 -0.000046 0.007219 14 H -0.006104 0.594823 -0.000131 0.000002 -0.000016 15 N -0.008780 -0.000131 7.097640 0.289850 0.316490 16 H -0.000046 0.000002 0.289850 0.339001 -0.021659 17 H 0.007219 -0.000016 0.316490 -0.021659 0.382407 Mulliken atomic charges: 1 1 C 0.038589 2 C -0.171789 3 C -0.147069 4 C -0.124096 5 C -0.184656 6 C 0.330365 7 C 0.546528 8 O -0.491597 9 O -0.616915 10 H 0.412472 11 H 0.118312 12 H 0.154164 13 H 0.127739 14 H 0.132599 15 N -0.835844 16 H 0.371978 17 H 0.339222 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038589 2 C -0.017625 3 C -0.028758 4 C 0.008503 5 C -0.056917 6 C 0.330365 7 C 0.546528 8 O -0.491597 9 O -0.204443 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.124645 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.443904 2 C 0.142085 3 C -0.276692 4 C 0.204369 5 C -0.176552 6 C 0.610948 7 C 1.317284 8 O -0.821860 9 O -0.708806 10 H 0.298471 11 H 0.011664 12 H 0.063037 13 H 0.014300 14 H 0.017432 15 N -0.764032 16 H 0.280491 17 H 0.231764 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.443904 2 C 0.205121 3 C -0.265027 4 C 0.221801 5 C -0.162251 6 C 0.610948 7 C 1.317284 8 O -0.821860 9 O -0.410335 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.251777 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.7737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6298 Y= 3.7447 Z= 0.0005 Tot= 3.7973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2323 YY= -51.3733 ZZ= -60.0913 XY= -4.8892 XZ= 0.0002 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3334 YY= 2.1923 ZZ= -6.5257 XY= -4.8892 XZ= 0.0002 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9341 YYY= 33.7859 ZZZ= -0.0024 XYY= 9.2644 XXY= 19.6632 XXZ= 0.0026 XZZ= -11.9829 YZZ= 0.0155 YYZ= 0.0051 XYZ= 0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -903.1457 YYYY= -510.5961 ZZZZ= -56.8791 XXXY= -45.8664 XXXZ= -0.0294 YYYX= -9.8857 YYYZ= -0.0205 ZZZX= -0.0370 ZZZY= -0.0397 XXYY= -289.9476 XXZZ= -199.9998 YYZZ= -120.9715 XXYZ= -0.0155 YYXZ= -0.0142 ZZXY= 3.9009 N-N= 4.995562510403D+02 E-N=-2.109527929426D+03 KE= 4.717693279578D+02 Exact polarizability: 116.151 -1.224 104.126 0.006 0.010 30.154 Approx polarizability: 181.358 1.014 186.620 0.010 0.018 46.118 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761172 -0.000586004 -0.000003174 2 6 0.000084033 0.000032622 -0.000001330 3 6 -0.000234103 -0.000098767 0.000000037 4 6 -0.000182603 0.000430985 0.000001143 5 6 0.000858769 0.000144516 -0.000000091 6 6 -0.001259524 0.002172641 -0.000000559 7 6 0.000347628 0.003214138 0.000015520 8 8 -0.000900713 -0.002079121 -0.000006203 9 8 0.000785618 -0.001878201 -0.000005102 10 1 0.000047265 0.000512529 0.000000284 11 1 0.000150899 -0.000166123 0.000000097 12 1 -0.000005950 0.000059081 0.000000046 13 1 -0.000029334 -0.000308479 -0.000000014 14 1 0.000003904 0.000117293 -0.000000336 15 7 0.001175029 -0.002439620 -0.000000430 16 1 -0.000006631 0.000396406 0.000000152 17 1 -0.000073114 0.000476105 -0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214138 RMS 0.000842041 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.177445890 A.U. after 8 cycles Convg = 0.4540D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 83.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19682 -19.12909 -14.34773 -10.31616 -10.24653 Alpha occ. eigenvalues -- -10.19622 -10.19617 -10.18971 -10.18744 -10.17871 Alpha occ. eigenvalues -- -1.10007 -1.00574 -0.92871 -0.83946 -0.76249 Alpha occ. eigenvalues -- -0.73071 -0.65779 -0.61076 -0.58923 -0.53960 Alpha occ. eigenvalues -- -0.53031 -0.49288 -0.46946 -0.45815 -0.44297 Alpha occ. eigenvalues -- -0.43250 -0.42361 -0.39977 -0.38177 -0.36102 Alpha occ. eigenvalues -- -0.34650 -0.32220 -0.30880 -0.27316 -0.25256 Alpha occ. eigenvalues -- -0.20346 Alpha virt. eigenvalues -- -0.03639 0.01564 0.06540 0.07178 0.09140 Alpha virt. eigenvalues -- 0.10514 0.14755 0.16959 0.17752 0.18460 Alpha virt. eigenvalues -- 0.19754 0.24038 0.25475 0.28250 0.30502 Alpha virt. eigenvalues -- 0.33184 0.34640 0.38411 0.40705 0.49933 Alpha virt. eigenvalues -- 0.51261 0.52558 0.53202 0.55060 0.55640 Alpha virt. eigenvalues -- 0.57744 0.59530 0.59968 0.60690 0.61960 Alpha virt. eigenvalues -- 0.64081 0.64213 0.66279 0.66458 0.68923 Alpha virt. eigenvalues -- 0.70012 0.74498 0.74960 0.78821 0.81876 Alpha virt. eigenvalues -- 0.82607 0.83616 0.84757 0.87502 0.89357 Alpha virt. eigenvalues -- 0.89768 0.92251 0.92546 0.93761 0.96602 Alpha virt. eigenvalues -- 0.99456 1.02341 1.04512 1.06340 1.08561 Alpha virt. eigenvalues -- 1.10744 1.15995 1.17692 1.24281 1.26847 Alpha virt. eigenvalues -- 1.28347 1.29253 1.36264 1.37485 1.37601 Alpha virt. eigenvalues -- 1.40789 1.44776 1.45548 1.48302 1.50197 Alpha virt. eigenvalues -- 1.50472 1.59008 1.64742 1.67010 1.69448 Alpha virt. eigenvalues -- 1.69702 1.75104 1.77150 1.77213 1.81775 Alpha virt. eigenvalues -- 1.85687 1.87512 1.88219 1.91531 1.95895 Alpha virt. eigenvalues -- 1.97002 1.99257 2.01685 2.02494 2.05829 Alpha virt. eigenvalues -- 2.12375 2.14190 2.18633 2.24163 2.25680 Alpha virt. eigenvalues -- 2.26845 2.31213 2.32075 2.35131 2.36443 Alpha virt. eigenvalues -- 2.43999 2.46889 2.52498 2.57150 2.62081 Alpha virt. eigenvalues -- 2.63446 2.64693 2.68387 2.71243 2.75071 Alpha virt. eigenvalues -- 2.76933 2.85914 2.86168 2.93672 3.00004 Alpha virt. eigenvalues -- 3.09724 3.23714 3.42798 3.84065 3.92537 Alpha virt. eigenvalues -- 4.07736 4.10650 4.13201 4.26302 4.33672 Alpha virt. eigenvalues -- 4.39128 4.49323 4.75531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045828 0.497309 -0.026541 -0.039067 -0.026704 0.460136 2 C 0.497309 5.010646 0.496441 -0.017731 -0.055643 -0.031911 3 C -0.026541 0.496441 4.942966 0.515984 -0.032909 -0.040555 4 C -0.039067 -0.017731 0.515984 4.835900 0.551834 -0.007312 5 C -0.026704 -0.055643 -0.032909 0.551834 5.024869 0.490319 6 C 0.460136 -0.031911 -0.040555 -0.007312 0.490319 4.581412 7 C 0.303707 -0.059831 0.008579 -0.000407 0.006981 -0.033185 8 O -0.089672 -0.000845 0.001091 -0.000012 -0.000058 0.003184 9 O -0.070486 0.004328 -0.000060 -0.000001 0.000068 -0.000578 10 H 0.010065 -0.000311 0.000001 0.000000 0.000012 -0.000392 11 H 0.003351 -0.038112 0.360971 -0.042833 0.004429 0.000993 12 H -0.040866 0.355560 -0.042268 0.004619 0.000534 0.004746 13 H 0.004957 0.000630 0.004653 -0.038760 0.348537 -0.043781 14 H 0.000931 0.004406 -0.041509 0.355613 -0.039222 0.003784 15 N -0.064714 0.007362 0.000120 0.005889 -0.086117 0.312677 16 H -0.010895 -0.000477 0.000011 -0.000149 0.005639 -0.008095 17 H 0.004332 -0.000132 0.000008 -0.000004 -0.007213 -0.021503 7 8 9 10 11 12 1 C 0.303707 -0.089672 -0.070486 0.010065 0.003351 -0.040866 2 C -0.059831 -0.000845 0.004328 -0.000311 -0.038112 0.355560 3 C 0.008579 0.001091 -0.000060 0.000001 0.360971 -0.042268 4 C -0.000407 -0.000012 -0.000001 0.000000 -0.042833 0.004619 5 C 0.006981 -0.000058 0.000068 0.000012 0.004429 0.000534 6 C -0.033185 0.003184 -0.000578 -0.000392 0.000993 0.004746 7 C 4.455027 0.577070 0.226747 -0.005384 -0.000173 -0.011452 8 O 0.577070 8.059117 -0.096557 0.015050 -0.000001 0.015496 9 O 0.226747 -0.096557 8.331272 0.215348 0.000000 0.000442 10 H -0.005384 0.015050 0.215348 0.353144 0.000000 -0.000039 11 H -0.000173 -0.000001 0.000000 0.000000 0.592914 -0.004954 12 H -0.011452 0.015496 0.000442 -0.000039 -0.004954 0.554927 13 H -0.000112 0.000000 0.000002 0.000000 -0.000183 0.000016 14 H 0.000009 0.000000 0.000000 0.000000 -0.004976 -0.000176 15 N -0.019007 -0.000037 -0.021546 0.000436 0.000005 -0.000084 16 H 0.004732 0.000255 0.031152 0.000034 0.000000 -0.000017 17 H 0.000100 0.000002 0.000466 -0.000017 0.000000 0.000003 13 14 15 16 17 1 C 0.004957 0.000931 -0.064714 -0.010895 0.004332 2 C 0.000630 0.004406 0.007362 -0.000477 -0.000132 3 C 0.004653 -0.041509 0.000120 0.000011 0.000008 4 C -0.038760 0.355613 0.005889 -0.000149 -0.000004 5 C 0.348537 -0.039222 -0.086117 0.005639 -0.007213 6 C -0.043781 0.003784 0.312677 -0.008095 -0.021503 7 C -0.000112 0.000009 -0.019007 0.004732 0.000100 8 O 0.000000 0.000000 -0.000037 0.000255 0.000002 9 O 0.000002 0.000000 -0.021546 0.031152 0.000466 10 H 0.000000 0.000000 0.000436 0.000034 -0.000017 11 H -0.000183 -0.004976 0.000005 0.000000 0.000000 12 H 0.000016 -0.000176 -0.000084 -0.000017 0.000003 13 H 0.613501 -0.006232 -0.009134 -0.000052 0.007528 14 H -0.006232 0.594931 -0.000131 0.000002 -0.000017 15 N -0.009134 -0.000131 7.108319 0.288896 0.315883 16 H -0.000052 0.000002 0.288896 0.342658 -0.022392 17 H 0.007528 -0.000017 0.315883 -0.022392 0.390699 Mulliken atomic charges: 1 1 C 0.038328 2 C -0.171689 3 C -0.146984 4 C -0.123565 5 C -0.185357 6 C 0.330059 7 C 0.546597 8 O -0.484084 9 O -0.620599 10 H 0.412053 11 H 0.128569 12 H 0.163513 13 H 0.118430 14 H 0.132587 15 N -0.838816 16 H 0.368699 17 H 0.332258 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038328 2 C -0.008176 3 C -0.018415 4 C 0.009022 5 C -0.066928 6 C 0.330059 7 C 0.546597 8 O -0.484084 9 O -0.208545 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.137859 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.436430 2 C 0.139871 3 C -0.270739 4 C 0.201550 5 C -0.177139 6 C 0.606775 7 C 1.312019 8 O -0.810529 9 O -0.712651 10 H 0.297288 11 H 0.020023 12 H 0.069229 13 H 0.006945 14 H 0.017483 15 N -0.765462 16 H 0.278342 17 H 0.223427 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.436430 2 C 0.209100 3 C -0.250716 4 C 0.219033 5 C -0.170194 6 C 0.606775 7 C 1.312019 8 O -0.810529 9 O -0.415364 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.263694 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.7344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6352 Y= 3.2450 Z= -0.1444 Tot= 3.3098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1387 YY= -51.4154 ZZ= -60.0899 XY= -5.0969 XZ= -0.0436 YZ= 0.0117 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4093 YY= 2.1326 ZZ= -6.5419 XY= -5.0969 XZ= -0.0436 YZ= 0.0117 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8054 YYY= 30.5016 ZZZ= -0.1749 XYY= 9.3564 XXY= 17.9836 XXZ= -0.4852 XZZ= -11.9676 YZZ= -0.2561 YYZ= -0.2814 XYZ= 0.0093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.4703 YYYY= -511.8657 ZZZZ= -56.8728 XXXY= -47.4167 XXXZ= -0.3583 YYYX= -11.6366 YYYZ= -0.0431 ZZZX= -0.1015 ZZZY= -0.0292 XXYY= -289.0077 XXZZ= -199.9401 YYZZ= -120.9891 XXYZ= 0.1197 YYXZ= -0.0959 ZZXY= 3.7535 N-N= 4.995562510403D+02 E-N=-2.109528309562D+03 KE= 4.717713048922D+02 Exact polarizability: 115.993 -1.013 103.902 0.008 0.012 30.156 Approx polarizability: 181.026 1.620 185.959 0.018 0.032 46.122 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108079 0.000053429 0.000148355 2 6 -0.000297468 0.000014621 0.000114499 3 6 0.000399141 0.000229734 0.000341535 4 6 -0.000119855 -0.000457133 0.000111615 5 6 -0.000307953 0.000445756 0.000381518 6 6 0.000241831 -0.000132878 -0.000400293 7 6 -0.000110307 0.000517628 -0.000595724 8 8 -0.000134675 -0.000212718 0.000701881 9 8 0.000070358 -0.000333294 0.000735735 10 1 0.000127739 0.000050388 -0.000649649 11 1 0.000011399 -0.000023704 -0.000238085 12 1 0.000116454 0.000050144 -0.000203862 13 1 0.000050968 -0.000103593 -0.000224011 14 1 0.000011996 -0.000020422 -0.000199978 15 7 0.000035944 -0.000144186 0.001255429 16 1 0.000045339 0.000019291 -0.000630387 17 1 -0.000032832 0.000046938 -0.000648577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255429 RMS 0.000351708 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 499.5562510403 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 164 RedAO= T NBF= 164 NBsUse= 164 1.00D-06 NBFU= 164 The nuclear repulsion energy is now 499.5562510403 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -476.177446529 A.U. after 8 cycles Convg = 0.5533D-08 -V/T = 2.0093 S**2 = 0.0000 Range of M.O.s used for correlation: 1 164 NBasis= 164 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 164 NOA= 36 NOB= 36 NVA= 128 NVB= 128 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 2 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 83.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.19682 -19.12909 -14.34773 -10.31616 -10.24653 Alpha occ. eigenvalues -- -10.19622 -10.19617 -10.18971 -10.18744 -10.17871 Alpha occ. eigenvalues -- -1.10007 -1.00574 -0.92871 -0.83946 -0.76249 Alpha occ. eigenvalues -- -0.73071 -0.65779 -0.61076 -0.58922 -0.53960 Alpha occ. eigenvalues -- -0.53031 -0.49288 -0.46946 -0.45815 -0.44297 Alpha occ. eigenvalues -- -0.43250 -0.42361 -0.39977 -0.38177 -0.36102 Alpha occ. eigenvalues -- -0.34650 -0.32220 -0.30880 -0.27316 -0.25256 Alpha occ. eigenvalues -- -0.20346 Alpha virt. eigenvalues -- -0.03639 0.01564 0.06540 0.07178 0.09140 Alpha virt. eigenvalues -- 0.10514 0.14755 0.16959 0.17752 0.18460 Alpha virt. eigenvalues -- 0.19753 0.24038 0.25475 0.28250 0.30502 Alpha virt. eigenvalues -- 0.33184 0.34640 0.38411 0.40705 0.49933 Alpha virt. eigenvalues -- 0.51261 0.52558 0.53202 0.55060 0.55640 Alpha virt. eigenvalues -- 0.57744 0.59530 0.59968 0.60690 0.61960 Alpha virt. eigenvalues -- 0.64081 0.64214 0.66279 0.66458 0.68923 Alpha virt. eigenvalues -- 0.70012 0.74498 0.74960 0.78820 0.81876 Alpha virt. eigenvalues -- 0.82607 0.83616 0.84757 0.87503 0.89357 Alpha virt. eigenvalues -- 0.89768 0.92251 0.92546 0.93761 0.96602 Alpha virt. eigenvalues -- 0.99456 1.02341 1.04512 1.06341 1.08561 Alpha virt. eigenvalues -- 1.10744 1.15995 1.17692 1.24281 1.26847 Alpha virt. eigenvalues -- 1.28347 1.29253 1.36264 1.37485 1.37601 Alpha virt. eigenvalues -- 1.40789 1.44776 1.45548 1.48302 1.50197 Alpha virt. eigenvalues -- 1.50472 1.59008 1.64742 1.67011 1.69448 Alpha virt. eigenvalues -- 1.69702 1.75104 1.77150 1.77213 1.81775 Alpha virt. eigenvalues -- 1.85687 1.87512 1.88219 1.91531 1.95895 Alpha virt. eigenvalues -- 1.97002 1.99257 2.01685 2.02494 2.05829 Alpha virt. eigenvalues -- 2.12375 2.14190 2.18633 2.24163 2.25680 Alpha virt. eigenvalues -- 2.26845 2.31213 2.32075 2.35131 2.36443 Alpha virt. eigenvalues -- 2.43999 2.46889 2.52498 2.57150 2.62081 Alpha virt. eigenvalues -- 2.63446 2.64693 2.68387 2.71243 2.75071 Alpha virt. eigenvalues -- 2.76933 2.85914 2.86168 2.93672 3.00004 Alpha virt. eigenvalues -- 3.09724 3.23714 3.42798 3.84066 3.92537 Alpha virt. eigenvalues -- 4.07736 4.10650 4.13201 4.26302 4.33672 Alpha virt. eigenvalues -- 4.39128 4.49323 4.75531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045831 0.497309 -0.026541 -0.039067 -0.026704 0.460135 2 C 0.497309 5.010648 0.496442 -0.017731 -0.055643 -0.031911 3 C -0.026541 0.496442 4.942966 0.515984 -0.032909 -0.040555 4 C -0.039067 -0.017731 0.515984 4.835900 0.551834 -0.007312 5 C -0.026704 -0.055643 -0.032909 0.551834 5.024867 0.490319 6 C 0.460135 -0.031911 -0.040555 -0.007312 0.490319 4.581412 7 C 0.303707 -0.059831 0.008579 -0.000407 0.006981 -0.033184 8 O -0.089672 -0.000845 0.001091 -0.000012 -0.000058 0.003184 9 O -0.070486 0.004328 -0.000060 -0.000001 0.000068 -0.000578 10 H 0.010065 -0.000311 0.000001 0.000000 0.000012 -0.000392 11 H 0.003351 -0.038113 0.360971 -0.042833 0.004429 0.000993 12 H -0.040866 0.355560 -0.042268 0.004619 0.000534 0.004746 13 H 0.004957 0.000630 0.004653 -0.038760 0.348538 -0.043781 14 H 0.000931 0.004406 -0.041509 0.355613 -0.039222 0.003784 15 N -0.064714 0.007362 0.000120 0.005889 -0.086117 0.312678 16 H -0.010895 -0.000477 0.000011 -0.000149 0.005639 -0.008095 17 H 0.004332 -0.000132 0.000008 -0.000004 -0.007213 -0.021503 7 8 9 10 11 12 1 C 0.303707 -0.089672 -0.070486 0.010065 0.003351 -0.040866 2 C -0.059831 -0.000845 0.004328 -0.000311 -0.038113 0.355560 3 C 0.008579 0.001091 -0.000060 0.000001 0.360971 -0.042268 4 C -0.000407 -0.000012 -0.000001 0.000000 -0.042833 0.004619 5 C 0.006981 -0.000058 0.000068 0.000012 0.004429 0.000534 6 C -0.033184 0.003184 -0.000578 -0.000392 0.000993 0.004746 7 C 4.455031 0.577069 0.226747 -0.005384 -0.000173 -0.011452 8 O 0.577069 8.059120 -0.096557 0.015050 -0.000001 0.015496 9 O 0.226747 -0.096557 8.331271 0.215348 0.000000 0.000442 10 H -0.005384 0.015050 0.215348 0.353145 0.000000 -0.000039 11 H -0.000173 -0.000001 0.000000 0.000000 0.592916 -0.004955 12 H -0.011452 0.015496 0.000442 -0.000039 -0.004955 0.554931 13 H -0.000112 0.000000 0.000002 0.000000 -0.000183 0.000016 14 H 0.000009 0.000000 0.000000 0.000000 -0.004976 -0.000176 15 N -0.019007 -0.000037 -0.021546 0.000436 0.000005 -0.000084 16 H 0.004732 0.000255 0.031152 0.000034 0.000000 -0.000017 17 H 0.000100 0.000002 0.000466 -0.000017 0.000000 0.000003 13 14 15 16 17 1 C 0.004957 0.000931 -0.064714 -0.010895 0.004332 2 C 0.000630 0.004406 0.007362 -0.000477 -0.000132 3 C 0.004653 -0.041509 0.000120 0.000011 0.000008 4 C -0.038760 0.355613 0.005889 -0.000149 -0.000004 5 C 0.348538 -0.039222 -0.086117 0.005639 -0.007213 6 C -0.043781 0.003784 0.312678 -0.008095 -0.021503 7 C -0.000112 0.000009 -0.019007 0.004732 0.000100 8 O 0.000000 0.000000 -0.000037 0.000255 0.000002 9 O 0.000002 0.000000 -0.021546 0.031152 0.000466 10 H 0.000000 0.000000 0.000436 0.000034 -0.000017 11 H -0.000183 -0.004976 0.000005 0.000000 0.000000 12 H 0.000016 -0.000176 -0.000084 -0.000017 0.000003 13 H 0.613496 -0.006232 -0.009134 -0.000052 0.007527 14 H -0.006232 0.594928 -0.000131 0.000002 -0.000017 15 N -0.009134 -0.000131 7.108316 0.288896 0.315884 16 H -0.000052 0.000002 0.288896 0.342658 -0.022392 17 H 0.007527 -0.000017 0.315884 -0.022392 0.390697 Mulliken atomic charges: 1 1 C 0.038328 2 C -0.171689 3 C -0.146984 4 C -0.123565 5 C -0.185357 6 C 0.330059 7 C 0.546594 8 O -0.484086 9 O -0.620597 10 H 0.412053 11 H 0.128567 12 H 0.163510 13 H 0.118433 14 H 0.132589 15 N -0.838815 16 H 0.368699 17 H 0.332260 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038328 2 C -0.008179 3 C -0.018417 4 C 0.009024 5 C -0.066924 6 C 0.330059 7 C 0.546594 8 O -0.484086 9 O -0.208544 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.137856 16 H 0.000000 17 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.436434 2 C 0.139871 3 C -0.270740 4 C 0.201552 5 C -0.177139 6 C 0.606777 7 C 1.312021 8 O -0.810534 9 O -0.712650 10 H 0.297287 11 H 0.020021 12 H 0.069227 13 H 0.006948 14 H 0.017484 15 N -0.765462 16 H 0.278341 17 H 0.223430 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.436434 2 C 0.209098 3 C -0.250719 4 C 0.219036 5 C -0.170191 6 C 0.606777 7 C 1.312021 8 O -0.810534 9 O -0.415363 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 N -0.263691 16 H 0.000000 17 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1383.7344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6352 Y= 3.2451 Z= 0.1453 Tot= 3.3099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.1387 YY= -51.4154 ZZ= -60.0899 XY= -5.0968 XZ= 0.0439 YZ= -0.0101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4093 YY= 2.1326 ZZ= -6.5419 XY= -5.0968 XZ= 0.0439 YZ= -0.0101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8048 YYY= 30.5022 ZZZ= 0.1699 XYY= 9.3565 XXY= 17.9839 XXZ= 0.4901 XZZ= -11.9674 YZZ= -0.2559 YYZ= 0.2911 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.4694 YYYY= -511.8653 ZZZZ= -56.8728 XXXY= -47.4165 XXXZ= 0.2994 YYYX= -11.6363 YYYZ= 0.0015 ZZZX= 0.0273 ZZZY= -0.0502 XXYY= -289.0077 XXZZ= -199.9400 YYZZ= -120.9891 XXYZ= -0.1507 YYXZ= 0.0673 ZZXY= 3.7535 N-N= 4.995562510403D+02 E-N=-2.109528319203D+03 KE= 4.717713056383D+02 Exact polarizability: 115.993 -1.013 103.902 0.004 0.007 30.156 Approx polarizability: 181.026 1.620 185.959 0.002 0.005 46.122 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108499 0.000053431 -0.000154458 2 6 -0.000297179 0.000014506 -0.000117254 3 6 0.000398931 0.000229690 -0.000341364 4 6 -0.000119830 -0.000456770 -0.000109581 5 6 -0.000307639 0.000445761 -0.000381890 6 6 0.000241539 -0.000132448 0.000398885 7 6 -0.000109720 0.000518347 0.000626073 8 8 -0.000135105 -0.000213238 -0.000713962 9 8 0.000070455 -0.000333415 -0.000745698 10 1 0.000127708 0.000050299 0.000650281 11 1 0.000011392 -0.000023778 0.000238345 12 1 0.000116404 0.000050071 0.000204024 13 1 0.000050907 -0.000103746 0.000224121 14 1 0.000011916 -0.000020445 0.000199323 15 7 0.000036326 -0.000144353 -0.001256185 16 1 0.000045315 0.000019226 0.000630778 17 1 -0.000032920 0.000046864 0.000648561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256185 RMS 0.000353744 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 3.0356244942D-04 Isotropic polarizability= 83.35 Bohr**3. 1 2 3 1 0.116001D+03 2 -0.101373D+01 0.103904D+03 3 0.615600D-02 0.976652D-02 0.301562D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.5371099718D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 11 D= 5.4654316863D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2109360769D-01 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.258197D+03 K= 2 block: 1 2 1 -0.810734D+02 2 0.111471D+03 -0.115441D+03 K= 3 block: 1 2 3 1 -0.310180D-01 2 0.772965D-02 -0.873809D-02 3 0.104590D+01 0.135926D+01 -0.692686D-03 Full mass-weighted force constant matrix: Low frequencies --- -278.2774 -6.3437 -0.0005 -0.0001 0.0005 5.4404 Low frequencies --- 13.0009 70.7496 137.2538 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.7991639 10.3928452 104.4815806 Diagonal vibrational hyperpolarizability: 61.6341628 30.0486875 -0.0043146 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -278.2753 70.7492 137.2481 Red. masses -- 1.3166 7.9701 3.5693 Frc consts -- 0.0601 0.0235 0.0396 IR Inten -- 240.9745 0.0786 3.3929 Raman Activ -- 0.6356 0.4759 2.4987 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.15 2 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.23 3 6 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 4 6 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.20 5 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.20 6 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.06 7 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.42 0.00 0.00 -0.13 9 8 0.00 0.00 0.02 0.00 0.00 -0.47 0.00 0.00 -0.11 10 1 0.00 0.00 0.03 0.00 0.00 -0.35 0.00 0.00 -0.28 11 1 0.00 0.00 -0.01 0.00 0.00 -0.25 0.00 0.00 0.13 12 1 0.00 0.00 -0.01 0.00 0.00 -0.17 0.00 0.00 0.34 13 1 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.38 14 1 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.40 15 7 0.00 0.00 -0.15 0.00 0.00 0.19 0.00 0.00 0.16 16 1 0.00 0.00 0.57 0.00 0.00 0.20 0.00 0.00 0.41 17 1 0.00 0.00 0.80 0.00 0.00 0.47 0.00 0.00 0.30 4 5 6 A A A Frequencies -- 240.8896 262.0410 381.8423 Red. masses -- 4.2011 6.2780 7.0235 Frc consts -- 0.1436 0.2540 0.6034 IR Inten -- 5.3889 1.2828 2.9671 Raman Activ -- 0.9026 0.2954 4.1935 Depolar (P) -- 0.7500 0.4023 0.3700 Depolar (U) -- 0.8571 0.5737 0.5402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.02 -0.19 0.00 0.08 0.03 0.00 2 6 0.00 0.00 0.11 0.15 -0.12 0.00 -0.11 -0.07 0.00 3 6 0.00 0.00 -0.23 0.16 0.06 0.00 -0.15 -0.13 0.00 4 6 0.00 0.00 -0.10 0.04 0.13 0.00 -0.22 -0.09 0.00 5 6 0.00 0.00 0.22 -0.09 0.04 0.00 -0.12 0.00 0.00 6 6 0.00 0.00 0.16 -0.09 -0.13 0.00 -0.09 0.08 0.00 7 6 0.00 0.00 0.08 0.00 -0.02 0.00 0.22 0.05 0.00 8 8 0.00 0.00 -0.07 -0.29 0.14 0.00 0.30 0.02 0.00 9 8 0.00 0.00 -0.05 0.25 0.16 0.00 0.30 0.08 0.00 10 1 0.00 0.00 -0.29 0.19 0.37 0.00 0.27 0.19 0.00 11 1 0.00 0.00 -0.51 0.28 0.13 0.00 -0.12 -0.11 0.00 12 1 0.00 0.00 0.10 0.27 -0.20 0.00 -0.25 0.02 0.00 13 1 0.00 0.00 0.27 -0.21 0.11 0.00 0.00 -0.07 0.00 14 1 0.00 0.00 -0.26 0.03 0.25 0.00 -0.22 -0.10 0.00 15 7 0.00 0.00 -0.20 -0.14 -0.17 0.00 -0.28 -0.01 0.00 16 1 0.00 0.00 -0.24 -0.14 -0.19 0.00 -0.28 -0.17 0.00 17 1 0.00 0.00 -0.41 -0.15 -0.16 0.00 -0.40 0.07 0.00 7 8 9 A A A Frequencies -- 391.7357 431.6380 514.6240 Red. masses -- 4.5655 3.2809 1.0411 Frc consts -- 0.4128 0.3601 0.1625 IR Inten -- 7.6606 3.6585 13.1630 Raman Activ -- 2.6796 0.8456 0.8174 Depolar (P) -- 0.7447 0.7500 0.7500 Depolar (U) -- 0.8536 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.00 0.00 0.00 0.25 0.00 0.00 -0.01 2 6 0.03 -0.01 0.00 0.00 0.00 -0.20 0.00 0.00 0.02 3 6 0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 4 6 0.10 -0.04 0.00 0.00 0.00 0.19 0.00 0.00 0.02 5 6 0.13 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 6 6 0.11 -0.05 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 7 6 0.01 0.18 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 8 8 0.09 0.15 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 9 8 -0.24 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 -0.16 -0.21 0.00 0.00 0.00 -0.41 0.00 0.00 0.02 11 1 0.02 -0.04 0.00 0.00 0.00 -0.11 0.00 0.00 -0.01 12 1 0.03 -0.01 0.00 0.00 0.00 -0.52 0.00 0.00 0.05 13 1 0.13 -0.01 0.00 0.00 0.00 -0.44 0.00 0.00 0.16 14 1 0.10 -0.09 0.00 0.00 0.00 0.38 0.00 0.00 0.13 15 7 -0.20 -0.24 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.22 -0.57 0.00 0.00 0.00 0.07 0.00 0.00 0.80 17 1 -0.50 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.56 10 11 12 A A A Frequencies -- 535.1517 537.7413 568.0637 Red. masses -- 4.4277 2.6117 6.4575 Frc consts -- 0.7471 0.4450 1.2278 IR Inten -- 1.3461 0.1741 8.8885 Raman Activ -- 2.7514 2.0961 8.3877 Depolar (P) -- 0.1837 0.7500 0.6119 Depolar (U) -- 0.3104 0.8571 0.7592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.00 0.00 0.00 0.01 0.10 0.02 0.00 2 6 0.04 -0.14 0.00 0.00 0.00 -0.16 0.24 -0.01 0.00 3 6 0.05 0.02 0.00 0.00 0.00 0.19 0.27 -0.27 0.00 4 6 -0.08 0.10 0.00 0.00 0.00 -0.11 0.03 -0.16 0.00 5 6 -0.19 -0.04 0.00 0.00 0.00 0.04 -0.14 -0.19 0.00 6 6 -0.14 -0.16 0.00 0.00 0.00 0.24 -0.15 0.17 0.00 7 6 0.01 0.14 0.00 0.00 0.00 -0.06 0.03 0.04 0.00 8 8 0.23 0.05 0.00 0.00 0.00 0.02 -0.07 0.10 0.00 9 8 -0.14 0.12 0.00 0.00 0.00 -0.02 -0.11 -0.03 0.00 10 1 -0.09 -0.02 0.00 0.00 0.00 0.42 -0.04 -0.28 0.00 11 1 0.18 0.09 0.00 0.00 0.00 0.20 0.25 -0.29 0.00 12 1 0.13 -0.19 0.00 0.00 0.00 -0.43 0.14 0.05 0.00 13 1 -0.33 0.04 0.00 0.00 0.00 -0.29 0.01 -0.27 0.00 14 1 -0.08 0.24 0.00 0.00 0.00 -0.46 0.02 0.15 0.00 15 7 0.15 -0.03 0.00 0.00 0.00 -0.07 -0.13 0.27 0.00 16 1 0.17 0.36 0.00 0.00 0.00 0.17 -0.14 0.32 0.00 17 1 0.48 -0.24 0.00 0.00 0.00 -0.36 -0.09 0.25 0.00 13 14 15 A A A Frequencies -- 598.2315 639.9406 716.5256 Red. masses -- 1.3202 4.8434 3.2547 Frc consts -- 0.2784 1.1686 0.9845 IR Inten -- 79.2339 43.4293 39.2127 Raman Activ -- 6.7097 2.1512 0.2853 Depolar (P) -- 0.7500 0.6967 0.7500 Depolar (U) -- 0.8571 0.8212 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.17 -0.08 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.05 -0.05 -0.24 0.00 0.00 0.00 0.12 3 6 0.00 0.00 -0.07 -0.07 -0.03 0.00 0.00 0.00 -0.13 4 6 0.00 0.00 0.07 -0.21 0.07 0.00 0.00 0.00 0.15 5 6 0.00 0.00 -0.05 0.04 0.20 0.00 0.00 0.00 -0.08 6 6 0.00 0.00 0.01 0.09 0.05 0.00 0.00 0.00 0.22 7 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 -0.24 8 8 0.00 0.00 -0.01 -0.12 0.18 0.00 0.00 0.00 0.08 9 8 0.00 0.00 -0.06 -0.05 -0.19 0.00 0.00 0.00 0.09 10 1 0.00 0.00 0.96 0.10 -0.69 0.00 0.00 0.00 -0.50 11 1 0.00 0.00 -0.15 0.18 0.12 0.00 0.00 0.00 -0.32 12 1 0.00 0.00 0.03 -0.12 -0.20 0.00 0.00 0.00 0.10 13 1 0.00 0.00 -0.10 0.13 0.15 0.00 0.00 0.00 -0.65 14 1 0.00 0.00 0.13 -0.21 -0.04 0.00 0.00 0.00 -0.04 15 7 0.00 0.00 0.01 0.07 0.04 0.00 0.00 0.00 -0.03 16 1 0.00 0.00 -0.06 0.06 0.07 0.00 0.00 0.00 0.01 17 1 0.00 0.00 0.06 0.08 0.03 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 742.8656 764.4752 792.9912 Red. masses -- 4.4263 1.6834 2.7702 Frc consts -- 1.4392 0.5796 1.0264 IR Inten -- 9.4762 63.3738 0.7905 Raman Activ -- 22.3120 1.7973 0.8819 Depolar (P) -- 0.1139 0.7500 0.7500 Depolar (U) -- 0.2045 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 0.00 0.00 0.00 0.07 0.00 0.00 -0.21 2 6 -0.02 0.24 0.00 0.00 0.00 0.04 0.00 0.00 0.05 3 6 -0.05 0.10 0.00 0.00 0.00 0.10 0.00 0.00 0.00 4 6 0.07 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.10 5 6 -0.14 -0.17 0.00 0.00 0.00 0.06 0.00 0.00 0.06 6 6 -0.09 -0.10 0.00 0.00 0.00 -0.17 0.00 0.00 0.02 7 6 0.15 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 0.29 8 8 -0.03 0.18 0.00 0.00 0.00 0.03 0.00 0.00 -0.08 9 8 0.08 -0.20 0.00 0.00 0.00 0.03 0.00 0.00 -0.07 10 1 0.20 -0.60 0.00 0.00 0.00 -0.07 0.00 0.00 0.18 11 1 -0.26 -0.03 0.00 0.00 0.00 -0.73 0.00 0.00 -0.45 12 1 -0.04 0.26 0.00 0.00 0.00 -0.45 0.00 0.00 0.07 13 1 -0.29 -0.09 0.00 0.00 0.00 -0.12 0.00 0.00 -0.65 14 1 0.06 0.10 0.00 0.00 0.00 -0.42 0.00 0.00 -0.41 15 7 0.04 -0.11 0.00 0.00 0.00 0.03 0.00 0.00 0.00 16 1 0.05 0.03 0.00 0.00 0.00 0.09 0.00 0.00 0.09 17 1 0.17 -0.20 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 19 20 21 A A A Frequencies -- 855.9192 866.9296 969.4824 Red. masses -- 1.5862 5.2319 1.3194 Frc consts -- 0.6847 2.3168 0.7307 IR Inten -- 2.7042 6.5122 0.6468 Raman Activ -- 3.8293 6.9352 0.9494 Depolar (P) -- 0.7500 0.1518 0.7500 Depolar (U) -- 0.8571 0.2635 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.07 -0.14 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.06 -0.14 -0.24 0.00 0.00 0.00 -0.08 3 6 0.00 0.00 -0.08 -0.12 0.19 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.02 0.35 -0.01 0.00 0.00 0.00 0.13 5 6 0.00 0.00 0.15 0.10 -0.09 0.00 0.00 0.00 -0.07 6 6 0.00 0.00 -0.11 -0.09 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.05 0.03 0.05 0.00 0.00 0.00 -0.02 8 8 0.00 0.00 0.01 0.04 0.06 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.07 -0.19 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.56 -0.19 0.14 0.00 0.00 0.00 0.05 12 1 0.00 0.00 0.24 0.10 -0.38 0.00 0.00 0.00 0.49 13 1 0.00 0.00 -0.73 -0.05 0.00 0.00 0.00 0.00 0.38 14 1 0.00 0.00 -0.16 0.37 -0.27 0.00 0.00 0.00 -0.77 15 7 0.00 0.00 0.02 -0.13 0.20 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.08 -0.13 0.35 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.02 -0.03 0.15 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 985.1714 1040.1299 1080.7965 Red. masses -- 1.2766 2.3996 1.9595 Frc consts -- 0.7300 1.5296 1.3486 IR Inten -- 0.1019 14.2667 55.4793 Raman Activ -- 0.4047 5.3531 6.7896 Depolar (P) -- 0.7500 0.1170 0.0962 Depolar (U) -- 0.8571 0.2094 0.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.07 0.01 0.00 0.06 -0.05 0.00 2 6 0.00 0.00 0.11 0.00 0.04 0.00 0.11 0.08 0.00 3 6 0.00 0.00 -0.09 0.03 -0.18 0.00 -0.06 0.13 0.00 4 6 0.00 0.00 0.05 0.07 0.01 0.00 -0.10 -0.08 0.00 5 6 0.00 0.00 -0.02 0.12 0.19 0.00 0.07 -0.02 0.00 6 6 0.00 0.00 -0.01 -0.09 -0.06 0.00 -0.04 -0.02 0.00 7 6 0.00 0.00 0.02 -0.04 0.04 0.00 0.05 -0.05 0.00 8 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.00 9 8 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.07 0.00 10 1 0.00 0.00 0.00 0.03 -0.04 0.00 0.03 -0.15 0.00 11 1 0.00 0.00 0.51 -0.15 -0.30 0.00 -0.06 0.14 0.00 12 1 0.00 0.00 -0.74 -0.19 0.15 0.00 0.37 -0.06 0.00 13 1 0.00 0.00 0.18 0.02 0.26 0.00 0.35 -0.17 0.00 14 1 0.00 0.00 -0.37 0.09 -0.07 0.00 -0.10 -0.49 0.00 15 7 0.00 0.00 0.00 -0.08 -0.04 0.00 -0.07 -0.01 0.00 16 1 0.00 0.00 0.00 -0.04 0.56 0.00 -0.05 0.41 0.00 17 1 0.00 0.00 0.01 0.42 -0.35 0.00 0.31 -0.24 0.00 25 26 27 A A A Frequencies -- 1103.2636 1163.4117 1199.4293 Red. masses -- 3.4654 1.4588 1.1405 Frc consts -- 2.4852 1.1633 0.9667 IR Inten -- 94.7088 66.5655 33.1046 Raman Activ -- 4.6119 12.9773 11.9371 Depolar (P) -- 0.1831 0.3188 0.6450 Depolar (U) -- 0.3095 0.4835 0.7842 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.03 0.00 0.09 0.07 0.00 0.03 -0.01 0.00 2 6 -0.06 -0.01 0.00 -0.06 -0.04 0.00 0.02 0.03 0.00 3 6 -0.08 -0.03 0.00 0.04 0.05 0.00 0.02 0.01 0.00 4 6 0.13 0.05 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 5 6 -0.08 0.00 0.00 0.00 -0.07 0.00 -0.04 0.05 0.00 6 6 -0.02 0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 7 6 0.18 -0.16 0.00 -0.06 0.03 0.00 -0.01 0.01 0.00 8 8 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.10 0.17 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 10 1 0.01 -0.22 0.00 -0.08 0.26 0.00 -0.04 0.11 0.00 11 1 -0.35 -0.20 0.00 0.53 0.34 0.00 0.20 0.12 0.00 12 1 -0.47 0.23 0.00 -0.46 0.19 0.00 -0.11 0.10 0.00 13 1 -0.38 0.17 0.00 0.15 -0.16 0.00 -0.53 0.32 0.00 14 1 0.13 0.19 0.00 0.00 0.04 0.00 0.03 -0.71 0.00 15 7 -0.01 -0.03 0.00 -0.05 -0.04 0.00 0.02 0.02 0.00 16 1 0.00 0.12 0.00 -0.03 0.28 0.00 0.01 -0.08 0.00 17 1 0.19 -0.16 0.00 0.25 -0.23 0.00 -0.09 0.08 0.00 28 29 30 A A A Frequencies -- 1217.1460 1303.5610 1328.8450 Red. masses -- 1.6689 2.3683 1.9155 Frc consts -- 1.4567 2.3711 1.9928 IR Inten -- 141.9846 52.2230 27.0339 Raman Activ -- 29.3462 5.2878 2.1409 Depolar (P) -- 0.2482 0.3665 0.4185 Depolar (U) -- 0.3977 0.5364 0.5901 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 0.00 -0.05 0.26 0.00 0.04 0.02 0.00 2 6 0.05 0.00 0.00 0.01 -0.11 0.00 -0.06 0.01 0.00 3 6 -0.06 0.02 0.00 -0.05 -0.05 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.02 -0.07 0.00 5 6 -0.04 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.01 0.00 6 6 0.04 0.00 0.00 -0.07 0.12 0.00 0.18 0.01 0.00 7 6 -0.08 0.04 0.00 0.06 -0.04 0.00 -0.12 0.08 0.00 8 8 0.01 0.03 0.00 -0.02 0.00 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.10 0.00 -0.01 -0.01 0.00 0.05 0.04 0.00 10 1 -0.22 0.65 0.00 -0.05 0.15 0.00 0.21 -0.57 0.00 11 1 -0.55 -0.26 0.00 0.19 0.09 0.00 0.00 0.00 0.00 12 1 0.23 -0.11 0.00 0.63 -0.48 0.00 0.32 -0.21 0.00 13 1 -0.10 0.03 0.00 -0.21 0.10 0.00 -0.42 0.19 0.00 14 1 -0.01 0.11 0.00 0.05 -0.17 0.00 -0.03 0.25 0.00 15 7 -0.02 0.00 0.00 0.02 -0.09 0.00 -0.06 0.00 0.00 16 1 -0.01 0.09 0.00 0.02 -0.07 0.00 -0.03 0.33 0.00 17 1 0.08 -0.06 0.00 0.22 -0.22 0.00 0.09 -0.10 0.00 31 32 33 A A A Frequencies -- 1388.4778 1393.6637 1514.7705 Red. masses -- 2.0108 5.1819 2.8386 Frc consts -- 2.2840 5.9300 3.8374 IR Inten -- 62.6183 6.3203 81.8072 Raman Activ -- 1.5744 23.3156 1.2199 Depolar (P) -- 0.7246 0.3093 0.2750 Depolar (U) -- 0.8403 0.4725 0.4314 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.12 0.19 0.00 -0.15 0.12 0.00 2 6 0.03 -0.07 0.00 0.24 -0.07 0.00 0.02 -0.12 0.00 3 6 0.05 0.04 0.00 -0.21 -0.06 0.00 0.17 0.07 0.00 4 6 0.05 0.03 0.00 -0.06 0.19 0.00 -0.10 0.12 0.00 5 6 -0.12 0.04 0.00 0.20 -0.14 0.00 0.00 -0.09 0.00 6 6 -0.07 0.12 0.00 -0.12 -0.23 0.00 0.17 -0.07 0.00 7 6 -0.12 0.09 0.00 -0.14 0.11 0.00 0.09 -0.05 0.00 8 8 0.00 -0.05 0.00 -0.02 -0.08 0.00 -0.01 0.01 0.00 9 8 0.05 0.01 0.00 0.05 0.01 0.00 -0.01 0.00 0.00 10 1 0.15 -0.39 0.00 0.17 -0.43 0.00 -0.04 0.12 0.00 11 1 -0.35 -0.20 0.00 0.02 0.08 0.00 -0.54 -0.37 0.00 12 1 -0.21 0.06 0.00 -0.21 0.20 0.00 -0.31 0.05 0.00 13 1 0.42 -0.25 0.00 -0.26 0.10 0.00 -0.11 -0.06 0.00 14 1 0.07 -0.49 0.00 -0.07 -0.01 0.00 -0.10 -0.43 0.00 15 7 0.06 -0.07 0.00 0.00 0.07 0.00 -0.07 0.03 0.00 16 1 0.06 -0.20 0.00 0.00 -0.02 0.00 -0.06 0.28 0.00 17 1 0.02 -0.06 0.00 -0.38 0.32 0.00 0.04 -0.03 0.00 34 35 36 A A A Frequencies -- 1539.7102 1617.0664 1664.0558 Red. masses -- 2.4923 4.9433 1.8699 Frc consts -- 3.4812 7.6159 3.0508 IR Inten -- 80.9359 23.6230 82.6840 Raman Activ -- 7.8308 11.1451 14.5087 Depolar (P) -- 0.7255 0.3597 0.3482 Depolar (U) -- 0.8409 0.5291 0.5165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.00 -0.09 -0.20 0.00 0.07 -0.03 0.00 2 6 0.14 -0.08 0.00 0.11 0.08 0.00 -0.13 0.05 0.00 3 6 -0.02 0.11 0.00 -0.22 -0.19 0.00 0.11 0.00 0.00 4 6 -0.06 -0.11 0.00 0.06 0.30 0.00 -0.06 0.07 0.00 5 6 0.13 -0.06 0.00 -0.07 -0.14 0.00 0.11 -0.07 0.00 6 6 -0.05 0.20 0.00 0.22 0.19 0.00 -0.07 -0.02 0.00 7 6 -0.01 0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 8 8 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.00 0.00 9 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 10 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.09 0.00 11 1 -0.22 0.01 0.00 0.30 0.11 0.00 -0.07 -0.12 0.00 12 1 -0.42 0.25 0.00 0.02 0.15 0.00 0.14 -0.12 0.00 13 1 -0.50 0.30 0.00 -0.06 -0.16 0.00 -0.14 0.07 0.00 14 1 -0.09 0.36 0.00 0.09 -0.41 0.00 -0.06 -0.10 0.00 15 7 0.01 -0.06 0.00 -0.07 0.01 0.00 -0.03 0.08 0.00 16 1 0.00 -0.14 0.00 -0.08 -0.11 0.00 -0.08 -0.70 0.00 17 1 0.21 -0.18 0.00 0.45 -0.31 0.00 0.51 -0.27 0.00 37 38 39 A A A Frequencies -- 1684.0760 1808.1208 3171.9234 Red. masses -- 2.3528 9.1356 1.0871 Frc consts -- 3.9315 17.5972 6.4442 IR Inten -- 240.0451 379.7466 12.6474 Raman Activ -- 26.4406 63.4251 73.0661 Depolar (P) -- 0.7494 0.2439 0.5422 Depolar (U) -- 0.8567 0.3922 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 2 6 0.12 -0.06 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 3 6 -0.08 0.03 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 4 6 0.05 -0.12 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 5 6 -0.12 0.11 0.00 0.02 -0.01 0.00 -0.04 -0.07 0.00 6 6 0.09 -0.12 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 7 6 0.02 0.01 0.00 0.38 0.57 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 -0.21 -0.37 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.03 -0.06 0.00 0.00 0.00 0.00 10 1 0.01 -0.03 0.00 -0.18 0.53 0.00 0.00 0.00 0.00 11 1 0.04 0.11 0.00 0.04 0.00 0.00 0.04 -0.07 0.00 12 1 -0.14 0.10 0.00 0.10 -0.01 0.00 0.01 0.02 0.00 13 1 0.19 -0.05 0.00 -0.03 0.01 0.00 0.44 0.79 0.00 14 1 0.05 0.17 0.00 -0.01 -0.02 0.00 -0.41 -0.02 0.00 15 7 -0.06 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.10 -0.63 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 17 1 0.54 -0.27 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3193.1798 3211.3905 3227.9385 Red. masses -- 1.0912 1.0913 1.0944 Frc consts -- 6.5553 6.6309 6.7188 IR Inten -- 20.2162 11.7015 8.0119 Raman Activ -- 115.1484 115.2903 123.4381 Depolar (P) -- 0.3814 0.2816 0.1465 Depolar (U) -- 0.5522 0.4394 0.2555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.02 0.03 0.00 -0.04 -0.07 0.00 3 6 0.02 -0.03 0.00 0.03 -0.06 0.00 0.02 -0.03 0.00 4 6 -0.07 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 5 6 -0.02 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.21 0.35 0.00 -0.40 0.68 0.00 -0.23 0.38 0.00 12 1 -0.05 -0.08 0.00 -0.23 -0.39 0.00 0.45 0.76 0.00 13 1 0.20 0.36 0.00 -0.05 -0.09 0.00 -0.02 -0.03 0.00 14 1 0.81 0.02 0.00 -0.39 -0.02 0.00 -0.11 -0.01 0.00 15 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3617.4315 3692.7272 3741.1495 Red. masses -- 1.0445 1.0642 1.1052 Frc consts -- 8.0533 8.5502 9.1140 IR Inten -- 90.6900 79.3699 63.2468 Raman Activ -- 154.2427 150.1649 36.3013 Depolar (P) -- 0.1417 0.3401 0.7038 Depolar (U) -- 0.2482 0.5076 0.8262 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 10 1 0.03 0.01 0.00 0.96 0.27 0.00 0.05 0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 7 -0.03 0.05 0.00 0.00 0.00 0.00 0.08 0.04 0.00 16 1 0.72 -0.04 0.00 0.01 0.00 0.00 -0.69 0.05 0.00 17 1 -0.37 -0.59 0.00 0.03 0.05 0.00 -0.39 -0.60 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 137.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 785.609871501.625122287.23499 X 0.99972 -0.02358 -0.00007 Y 0.02358 0.99972 -0.00013 Z 0.00007 0.00013 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11025 0.05768 0.03787 Rotational constants (GHZ): 2.29725 1.20186 0.78905 1 imaginary frequencies ignored. Zero-point vibrational energy 346357.9 (Joules/Mol) 82.78153 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.79 197.47 346.59 377.02 549.39 (Kelvin) 563.62 621.03 740.43 769.96 773.69 817.32 860.72 920.73 1030.92 1068.82 1099.91 1140.94 1231.48 1247.32 1394.87 1417.44 1496.51 1555.02 1587.35 1673.89 1725.71 1751.20 1875.53 1911.91 1997.71 2005.17 2179.41 2215.30 2326.60 2394.20 2423.01 2601.48 4563.68 4594.27 4620.47 4644.28 5204.67 5313.00 5382.67 Zero-point correction= 0.131921 (Hartree/Particle) Thermal correction to Energy= 0.139961 Thermal correction to Enthalpy= 0.140906 Thermal correction to Gibbs Free Energy= 0.098882 Sum of electronic and zero-point Energies= -476.045472 Sum of electronic and thermal Energies= -476.037431 Sum of electronic and thermal Enthalpies= -476.036487 Sum of electronic and thermal Free Energies= -476.078510 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.827 31.570 88.445 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.657 Rotational 0.889 2.981 29.380 Vibrational 86.050 25.608 18.408 Vibration 1 0.598 1.968 4.132 Vibration 2 0.614 1.916 2.842 Vibration 3 0.658 1.778 1.796 Vibration 4 0.669 1.742 1.648 Vibration 5 0.751 1.509 1.032 Vibration 6 0.759 1.488 0.994 Vibration 7 0.793 1.401 0.853 Vibration 8 0.870 1.218 0.623 Vibration 9 0.890 1.172 0.576 Vibration 10 0.893 1.167 0.570 Vibration 11 0.924 1.100 0.508 Vibration 12 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.329168D-45 -45.482582 -104.727515 Total V=0 0.157264D+16 15.196630 34.991533 Vib (Bot) 0.887706D-59 -59.051731 -135.971635 Vib (Bot) 1 0.291483D+01 0.464613 1.069811 Vib (Bot) 2 0.148261D+01 0.171026 0.393803 Vib (Bot) 3 0.813656D+00 -0.089559 -0.206218 Vib (Bot) 4 0.740480D+00 -0.130487 -0.300457 Vib (Bot) 5 0.472898D+00 -0.325233 -0.748876 Vib (Bot) 6 0.457727D+00 -0.339394 -0.781483 Vib (Bot) 7 0.403152D+00 -0.394531 -0.908440 Vib (Bot) 8 0.315197D+00 -0.501418 -1.154557 Vib (Bot) 9 0.297412D+00 -0.526642 -1.212638 Vib (Bot) 10 0.295259D+00 -0.529796 -1.219901 Vib (Bot) 11 0.271448D+00 -0.566314 -1.303985 Vib (Bot) 12 0.250056D+00 -0.601963 -1.386071 Vib (V=0) 0.424112D+02 1.627481 3.747413 Vib (V=0) 1 0.345740D+01 0.538750 1.240517 Vib (V=0) 2 0.206465D+01 0.314846 0.724960 Vib (V=0) 3 0.145501D+01 0.162865 0.375010 Vib (V=0) 4 0.139348D+01 0.144101 0.331806 Vib (V=0) 5 0.118821D+01 0.074893 0.172448 Vib (V=0) 6 0.117787D+01 0.071099 0.163711 Vib (V=0) 7 0.114229D+01 0.057775 0.133032 Vib (V=0) 8 0.109106D+01 0.037848 0.087148 Vib (V=0) 9 0.108177D+01 0.034134 0.078597 Vib (V=0) 10 0.108067D+01 0.033693 0.077582 Vib (V=0) 11 0.106893D+01 0.028950 0.066660 Vib (V=0) 12 0.105904D+01 0.024913 0.057365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630613D+08 7.799763 17.959617 Rotational 0.588012D+06 5.769386 13.284502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103397 -0.000062228 -0.000003050 2 6 -0.000173619 -0.000241497 -0.000001376 3 6 0.000023151 0.000459727 0.000000086 4 6 0.000318775 -0.000348760 0.000001017 5 6 -0.000541150 -0.000017292 -0.000000188 6 6 0.000243776 0.000130982 -0.000000704 7 6 -0.000493743 0.000188696 0.000015175 8 8 0.000105242 -0.000227797 -0.000006039 9 8 0.000318170 -0.000121602 -0.000004982 10 1 0.000027006 0.000134541 0.000000316 11 1 0.000025413 -0.000003275 0.000000130 12 1 0.000020699 0.000125650 0.000000082 13 1 0.000115018 -0.000013930 0.000000054 14 1 0.000023282 -0.000001683 -0.000000329 15 7 0.000140375 -0.000048006 -0.000000379 16 1 0.000008319 0.000048569 0.000000196 17 1 -0.000057317 -0.000002094 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541150 RMS 0.000168265 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000103( 1) -0.000062( 18) -0.000003( 35) 2 C -0.000174( 2) -0.000241( 19) -0.000001( 36) 3 C 0.000023( 3) 0.000460( 20) 0.000000( 37) 4 C 0.000319( 4) -0.000349( 21) 0.000001( 38) 5 C -0.000541( 5) -0.000017( 22) 0.000000( 39) 6 C 0.000244( 6) 0.000131( 23) -0.000001( 40) 7 C -0.000494( 7) 0.000189( 24) 0.000015( 41) 8 O 0.000105( 8) -0.000228( 25) -0.000006( 42) 9 O 0.000318( 9) -0.000122( 26) -0.000005( 43) 10 H 0.000027( 10) 0.000135( 27) 0.000000( 44) 11 H 0.000025( 11) -0.000003( 28) 0.000000( 45) 12 H 0.000021( 12) 0.000126( 29) 0.000000( 46) 13 H 0.000115( 13) -0.000014( 30) 0.000000( 47) 14 H 0.000023( 14) -0.000002( 31) 0.000000( 48) 15 N 0.000140( 15) -0.000048( 32) 0.000000( 49) 16 H 0.000008( 16) 0.000049( 33) 0.000000( 50) 17 H -0.000057( 17) -0.000002( 34) 0.000000( 51) ------------------------------------------------------------------------ Internal Forces: Max 0.000541150 RMS 0.000168265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00822 0.00177 0.00298 0.00940 0.01089 Eigenvalues --- 0.01519 0.01810 0.01820 0.02680 0.02839 Eigenvalues --- 0.04238 0.05244 0.05416 0.05459 0.05846 Eigenvalues --- 0.07522 0.07844 0.07951 0.09454 0.09541 Eigenvalues --- 0.12387 0.14766 0.17208 0.20003 0.20403 Eigenvalues --- 0.25412 0.25505 0.29972 0.30834 0.40796 Eigenvalues --- 0.45973 0.55212 0.62519 0.71388 0.81507 Eigenvalues --- 0.83659 0.88617 1.02449 1.04385 1.10049 Eigenvalues --- 1.20632 1.22932 1.30201 1.30760 1.62708 Eigenvalue 1 out of range, new value = 0.008221 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 -0.02213 X2 0.00000 Y2 0.00000 Z2 -0.00738 X3 0.00000 Y3 0.00000 Z3 0.01060 X4 0.00000 Y4 -0.00001 Z4 0.06346 X5 0.00000 Y5 -0.00001 Z5 0.04962 X6 -0.00001 Y6 0.00001 Z6 -0.08023 X7 0.00000 Y7 0.00000 Z7 0.00415 X8 -0.00001 Y8 0.00001 Z8 -0.06089 X9 0.00001 Y9 -0.00002 Z9 0.14649 X10 0.00001 Y10 -0.00002 Z10 0.11885 X11 0.00000 Y11 0.00000 Z11 -0.00564 X12 0.00000 Y12 0.00000 Z12 -0.01023 X13 0.00000 Y13 0.00000 Z13 0.03697 X14 0.00001 Y14 -0.00001 Z14 0.09612 X15 -0.00004 Y15 0.00008 Z15 -0.59719 X16 0.00003 Y16 -0.00006 Z16 0.42741 X17 0.00004 Y17 -0.00009 Z17 0.63012 Angle between quadratic step and forces= 55.12 degrees. Linear search not attempted -- first point. TrRot= -0.000072 -0.000041 0.000001 -0.000003 -0.000001 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.22795 -0.00010 0.00000 -0.00025 -0.00032 0.22762 Y1 -0.59388 -0.00006 0.00000 -0.00022 -0.00026 -0.59414 Z1 -0.00013 0.00000 0.00000 0.00003 0.00004 -0.00009 X2 2.89279 -0.00017 0.00000 -0.00049 -0.00057 2.89222 Y2 -0.60968 -0.00024 0.00000 -0.00001 -0.00007 -0.60974 Z2 -0.00029 0.00000 0.00000 0.00001 0.00001 -0.00028 X3 4.29678 0.00002 0.00000 -0.00013 -0.00019 4.29659 Y3 1.59432 0.00046 0.00000 0.00061 0.00054 1.59487 Z3 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 X4 3.01307 0.00032 0.00000 0.00021 0.00016 3.01323 Y4 3.91594 -0.00035 0.00000 -0.00037 -0.00042 3.91552 Z4 0.00030 0.00000 0.00000 -0.00001 0.00000 0.00030 X5 0.40103 -0.00054 0.00000 -0.00051 -0.00057 0.40046 Y5 3.99953 -0.00002 0.00000 0.00023 0.00018 3.99971 Z5 0.00050 0.00000 0.00000 -0.00001 -0.00001 0.00050 X6 -1.07417 0.00024 0.00000 0.00045 0.00039 -1.07378 Y6 1.76567 0.00013 0.00000 0.00044 0.00040 1.76608 Z6 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 X7 -0.97672 -0.00049 0.00000 -0.00072 -0.00081 -0.97753 Y7 -3.10737 0.00019 0.00000 -0.00020 -0.00024 -3.10760 Z7 -0.00041 0.00002 0.00000 0.00007 0.00007 -0.00033 X8 0.13125 0.00011 0.00000 -0.00036 -0.00046 0.13079 Y8 -5.12148 -0.00023 0.00000 -0.00045 -0.00049 -5.12198 Z8 -0.00067 -0.00001 0.00000 -0.00001 -0.00001 -0.00068 X9 -3.57485 0.00032 0.00000 0.00048 0.00039 -3.57446 Y9 -3.07246 -0.00012 0.00000 -0.00015 -0.00017 -3.07263 Z9 -0.00008 0.00000 0.00000 -0.00005 -0.00006 -0.00014 X10 -4.07064 0.00003 0.00000 -0.00005 -0.00014 -4.07078 Y10 -4.84772 0.00013 0.00000 0.00027 0.00025 -4.84748 Z10 -0.00025 0.00000 0.00000 -0.00009 -0.00009 -0.00034 X11 6.34653 0.00003 0.00000 -0.00008 -0.00014 6.34639 Y11 1.52914 0.00000 0.00000 0.00026 0.00018 1.52933 Z11 -0.00023 0.00000 0.00000 -0.00002 -0.00002 -0.00025 X12 3.80776 0.00002 0.00000 0.00079 0.00070 3.80847 Y12 -2.44460 0.00013 0.00000 0.00095 0.00089 -2.44371 Z12 -0.00061 0.00000 0.00000 0.00001 0.00002 -0.00059 X13 -0.57196 0.00012 0.00000 0.00112 0.00107 -0.57088 Y13 5.81068 -0.00001 0.00000 0.00083 0.00079 5.81148 Z13 0.00082 0.00000 0.00000 -0.00002 -0.00002 0.00080 X14 4.07010 0.00002 0.00000 0.00033 0.00029 4.07039 Y14 5.67773 0.00000 0.00000 -0.00037 -0.00043 5.67729 Z14 0.00048 0.00000 0.00000 -0.00003 -0.00003 0.00045 X15 -3.64548 0.00014 0.00000 0.00043 0.00037 -3.64511 Y15 1.98449 -0.00005 0.00000 -0.00018 -0.00021 1.98428 Z15 0.00051 0.00000 0.00000 -0.00001 -0.00001 0.00050 X16 -4.75351 0.00001 0.00000 0.00069 0.00062 -4.75289 Y16 0.43716 0.00005 0.00000 -0.00023 -0.00025 0.43691 Z16 0.00037 0.00000 0.00000 0.00005 0.00005 0.00042 X17 -4.44545 -0.00006 0.00000 -0.00075 -0.00080 -4.44625 Y17 3.71050 0.00000 0.00000 -0.00069 -0.00070 3.70979 Z17 0.00080 0.00000 0.00000 0.00003 0.00003 0.00083 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-9.995932D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C7H7N1O2|PCUSER|17-Dec-2010|0||# B3L YP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||o-Aminobenzoic acid (Anthranili c acid)||0,1|C,0.120623454,-0.3142684686,-0.0000672858|C,1.5307997312, -0.3226272451,-0.0001553187|C,2.2737593498,0.843680085,-0.0000474051|C ,1.5944492664,2.0722270024,0.0001605099|C,0.2122150804,2.1164610398,0. 0002661653|C,-0.5684268628,0.934353472,0.0001569721|C,-0.5168584142,-1 .644346832,-0.0002155666|O,0.0694521587,-2.7101721751,-0.0003564534|O, -1.8917305623,-1.6258783328,-0.0000445497|H,-2.1540911351,-2.565304516 5,-0.0001321702|H,3.3584382381,0.8091871155,-0.0001241231|H,2.01498149 29,-1.293626784,-0.0003209262|H,-0.3026666496,3.0748820317,0.000434067 5|H,2.1538030948,3.0045244706,0.0002528268|N,-1.9291038666,1.050146104 2,0.0002697461|H,-2.5154502545,0.2313338233,0.000197463|H,-2.352430120 5,1.9635108722,0.0004242378||Version=x86-Win32-G03RevB.04|State=1-A|HF =-476.1773924|RMSD=8.320e-009|RMSF=1.683e-004|Dipole=-0.9368722,0.9026 139,0.0001691|DipoleDeriv=-0.4782167,-0.5632937,-0.0000443,0.0710576,- 0.7509659,-0.0000919,0.0000377,-0.0000608,-0.0801336,0.2250708,0.53687 64,0.0000521,-0.0441688,0.2558948,0.0000461,-0.0000299,-0.0000026,-0.0 613181,-0.0032375,-0.0722518,-0.0000206,0.0402087,-0.6282049,-0.000064 ,-0.0000059,-0.000058,-0.1806924,0.3059655,-0.2841896,-0.0000634,-0.03 39694,0.3571747,0.0000579,-0.0000273,0.0000795,-0.0585147,-0.4788534,0 .1166082,0.0000333,-0.417696,0.1494545,0.000077,-0.0000362,0.0000394,- 0.2019993,1.4875199,-0.3715039,-0.0001376,0.0865471,0.1213614,-0.00001 88,-0.000086,0.0000079,0.2114588,1.5538347,0.4337116,-0.0000681,0.1723 119,2.0588415,0.0002273,-0.0001029,0.000177,0.3232796,-0.6589316,0.093 9736,0.0000488,0.1316571,-1.397995,-0.0001599,0.0000339,-0.0001075,-0. 3746128,-1.2688154,-0.3114155,0.0000392,-0.1559402,-0.4771444,0.000003 5,0.0000933,0.0000267,-0.3919569,0.3486551,0.1195788,0.0000152,0.01281 53,0.1992662,-0.0000192,0.0000002,-0.000031,0.3439306,-0.1163103,-0.00 40474,0.0000156,0.0053194,0.0502746,-0.00001,0.000017,-0.0000057,0.126 0594,0.0782323,0.0415673,0.0000076,0.0694474,0.0214698,-0.0000163,0.00 00122,-0.000015,0.1079266,-0.0174631,0.1058603,0.0000243,0.0674481,-0. 0802725,-0.0000317,0.0000217,-0.0000337,0.1185729,0.0206166,-0.0850109 ,-0.0000054,-0.0907328,-0.0738187,-0.0000178,-0.0000094,-0.0000219,0.1 056432,-1.4236361,0.2769028,0.0000884,0.0451259,-0.2081495,0.0000599,0 .000059,0.0000448,-0.6645184,0.2226908,0.0143523,0.0000114,0.0757362,0 .2786341,-0.0000146,0.0000188,-0.0000134,0.3336683,0.2028786,-0.047718 4,0.0000035,-0.0351675,0.1241792,-0.0000277,0.0000038,-0.0000256,0.343 2068|Polar=108.3891003,5.9303493,111.5163809,-0.0048641,0.01047,30.156 1523|PolarDeriv=4.6135039,-0.1930509,-9.5376965,-0.000326,-0.0014406,- 0.0249457,-7.0468588,-4.0237358,-19.2252384,0.0000057,-0.0019985,0.131 4717,-0.0011967,-0.0003269,-0.0007471,-0.742377,-2.6909066,-0.0005614, -5.0612373,-0.2977777,8.9951407,0.0003067,0.0011155,0.0154047,-3.44373 27,-0.4342918,2.0754593,0.0000032,0.0005858,-0.1717364,0.0000362,-0.00 04384,0.000209,1.1379606,-2.1349292,-0.0007625,4.0010865,1.6032773,-1. 4247623,0.0002526,-0.0002969,0.1656989,1.8722593,1.0375378,-5.4454814, -0.0004989,-0.000899,0.0558665,0.000635,-0.0004485,-0.0008515,4.318485 2,0.5365589,-0.0003934,0.4467271,2.4585442,0.9017267,0.0004755,0.00012 67,0.0976227,2.6445286,-2.1745734,4.2225705,-0.0007984,0.0003299,0.033 5431,0.0005396,-0.0006565,-0.0005058,2.3439913,2.9636497,0.0003549,-0. 7443406,-5.1861261,-2.2652888,-0.0007504,0.0002772,-0.166042,-0.193402 6,-0.7582386,-0.1842709,0.0000781,-0.0002881,0.3360308,-0.0001675,0.00 06476,-0.0004535,-1.1970471,2.5154837,0.0009964,-6.1051393,-0.2294595, -5.8716678,0.0002209,-0.0006944,-0.6836366,5.4981917,5.743482,9.452723 9,0.0006507,0.0007506,0.0381891,0.0009521,0.0009465,0.0015092,-1.50297 64,0.694409,0.0004051,2.1822716,-0.1568187,2.4123209,-0.0004616,0.0004 566,-0.6084695,1.5283229,2.2937851,22.2069036,0.0002737,0.0025626,-0.0 158783,-0.0006391,-0.0002515,0.0004851,-0.2350025,-0.0103769,-0.000524 4,2.8163576,-1.3041558,8.7294329,-0.0002399,0.000911,0.2806805,-2.9958 224,-1.034742,-23.8462021,-0.0001394,-0.0023466,-0.6283184,-0.0002379, -0.0001938,-0.0016166,0.968176,-3.740068,-0.0010373,-5.2385041,-0.6188 402,-6.6291621,0.0003423,-0.0008433,0.0087248,4.7033506,3.119234,6.362 9192,0.0000698,0.0004914,-0.0733293,0.001061,0.0008301,0.0019864,-1.28 77145,0.201821,0.0004355,-3.0221984,-2.3018883,-1.8763843,-0.0001453,- 0.000199,0.0009896,-4.4863891,-5.5315071,-7.7449333,-0.000053,-0.00018 44,0.0362577,-0.0005306,-0.0004937,-0.0004257,-1.3567431,-1.8384789,-0 .0001984,12.4886371,0.3066764,0.5102051,-0.0006702,-0.0000095,0.387587 8,-0.1842522,1.8690483,0.1848202,0.0000399,-0.0000891,-0.0141932,-0.00 06409,0.0000063,0.000064,1.6304223,-0.0512952,-0.0002698,2.0231014,-2. 741215,1.8645763,-0.0004298,0.0003292,0.2010823,-2.4618823,2.6973349,- 5.4360345,0.0003847,-0.0007076,-0.3552943,-0.0003885,0.0003628,-0.0005 3,0.8799293,-1.1831417,-0.000506,-1.8782256,2.6087733,-2.8688503,0.000 4175,-0.0004239,-0.1784371,1.6252903,-2.8680027,8.9230763,-0.000383,0. 0011227,0.2791682,0.0002741,-0.0003454,0.0009523,-0.7017114,1.6835809, 0.0005822,3.4870265,3.6535197,3.296033,0.0003295,0.0002717,0.2013987,2 .5886853,4.6193418,8.5732288,0.0003459,0.0005736,0.363604,0.0002631,0. 0003669,0.0005656,0.9024605,1.5733043,0.0003675,0.3362087,0.6981135,6. 8717502,-0.0001725,0.0009369,0.2073917,-0.424819,1.3275387,-1.4798391, 0.0007343,-0.0004205,0.0427162,-0.0005754,0.000713,-0.0008807,-3.81987 51,0.9252657,0.000832,-5.6975348,-1.0498554,-1.2799772,0.0001938,-0.00 01498,0.0512626,-3.8109278,-1.6149955,-4.5695849,0.0001014,-0.0004354, -0.0293393,-0.0002439,-0.0001134,-0.000408,-0.736313,-0.5510795,-0.000 0957,-4.6477405,2.7502834,-1.8273964,0.0006569,-0.0003675,0.0436866,4. 5874581,-4.2672158,5.929883,-0.0008146,0.0009523,-0.0287581,0.0008595, -0.0006048,0.0006473,-0.6016651,1.1062027,0.0003753|HyperPolar=215.361 5659,-47.9642268,-129.8915335,-181.9086792,-0.0223421,-0.0133332,-0.01 74139,-0.5743542,1.6160537,-0.0006927|PG=C01 [X(C7H7N1O2)]|NImag=1||0. 66628090,-0.02540544,0.63163714,-0.00004022,0.00007174,0.12907587,-0.3 0454186,-0.00867169,0.00001356,0.66797928,0.03408384,-0.11555614,-0.00 001095,0.00402170,0.76755489,0.00001971,-0.00000769,-0.05852795,-0.000 03305,0.00008566,0.13952048,-0.03071443,-0.02537372,-0.00000113,-0.199 22232,-0.14194584,-0.00000995,0.75703790,-0.06934113,0.01608286,0.0000 0593,-0.07802693,-0.29835879,-0.00002711,0.01499424,0.67092630,-0.0000 0725,0.00000247,0.00843714,-0.00000082,-0.00002256,-0.05851983,-0.0000 4011,0.00007298,0.11532948,-0.04294926,0.01223659,0.00000420,0.0623466 2,0.02223384,-0.00000082,-0.17539371,0.05082104,0.00001399,0.71799132, 0.02886089,-0.01159245,-0.00000256,-0.02747922,-0.06202298,-0.00000754 ,0.11727767,-0.27594802,-0.00003643,0.03109332,0.71271384,0.00000650,- 0.00000142,-0.00633415,-0.00000734,-0.00001077,0.00650745,0.00002322,- 0.00003255,-0.05847824,-0.00003565,0.00007653,0.13476972,0.05091741,-0 .01397123,-0.00000430,-0.04650682,-0.02715176,-0.00000102,-0.02458448, 0.07482773,0.00001257,-0.37824154,-0.02319676,0.00002013,0.74364838,0. 01394428,-0.03745607,-0.00000727,-0.02214191,-0.01661936,-0.00000006,0 .03070013,0.02784962,0.00000058,0.03941144,-0.12881797,-0.00001318,-0. 04243322,0.67933541,-0.00000106,-0.00000587,0.00826951,-0.00000030,0.0 0000041,-0.00510879,0.00000640,-0.00000241,0.00868630,0.00002907,-0.00 000897,-0.05262750,-0.00005036,0.00008058,0.11476371,-0.16349943,0.068 62662,0.00001601,-0.01577328,0.03812491,0.00000621,0.00592745,-0.01039 324,-0.00000216,-0.03808570,-0.02562827,-0.00000089,-0.15706110,-0.096 85738,-0.00000723,0.74584815,0.03374034,-0.24311928,-0.00002873,0.0734 6775,0.03225427,-0.00000055,-0.00476021,-0.06656057,-0.00000811,-0.070 81756,0.04179269,0.00001044,-0.03569223,-0.25163532,-0.00002233,-0.009 65130,0.65587738,0.00001181,-0.00003082,-0.06411806,0.00001127,0.00000 179,0.00155263,-0.00000141,-0.00000786,-0.00553376,-0.00000705,0.00000 758,0.00080378,0.00000104,-0.00001850,-0.06816997,-0.00004202,0.000069 67,0.16508153,-0.12164274,-0.04552466,-0.00000360,-0.02537980,-0.03653 348,-0.00000365,-0.00700461,0.00748522,0.00000190,0.00349137,-0.000101 71,-0.00000028,-0.00549265,0.00140618,0.00000114,0.03883013,0.00795333 ,-0.00000172,0.63720702,-0.03007382,-0.17787171,-0.00001534,-0.0381618 8,-0.00498656,0.00000227,0.00630614,0.01587149,0.00000120,0.00944421,- 0.00579279,-0.00000143,-0.00105257,-0.00623603,-0.00000143,0.00869779, -0.03042263,-0.00000463,-0.14480270,0.91417381,0.00000006,-0.00001097, -0.07095145,-0.00000275,0.00000183,-0.00063273,0.00000159,0.00000052,0 .00609452,0.00000087,-0.00000043,-0.00029471,0.00000083,-0.00000173,0. 00616710,-0.00000257,-0.00000398,-0.00354459,-0.00005109,0.00008601,0. 19863700,0.01997415,0.00203108,0.,-0.00880243,-0.00356794,0.00000026,0 .00322291,0.00100413,0.,0.00022268,-0.00143584,-0.00000021,0.00127167, -0.00089079,-0.00000032,-0.00581266,-0.00254478,0.00000037,-0.24499910 ,0.24521085,0.00003645,0.29498390,0.00955274,-0.06591911,-0.00000981,0 .01229139,-0.00000075,-0.00000111,-0.00091671,-0.00506919,-0.00000063, -0.00222206,0.00123323,0.00000036,0.00159317,-0.00035291,-0.00000012,- 0.01363615,0.00260376,0.00000098,0.24731106,-0.57991649,-0.00006707,-0 .31164495,0.65194190,0.00000048,-0.00001066,0.01798010,0.00000172,0.00 000011,0.00026097,-0.00000024,-0.00000046,-0.00028445,-0.00000021,0.00 000012,-0.00011088,-0.00000012,0.00000019,-0.00139759,-0.00000067,-0.0 0000009,0.00437368,0.00003590,-0.00006480,-0.07561563,-0.00005186,0.00 008571,0.03345523,-0.03213516,-0.01683057,0.00000262,0.00690205,-0.001 63761,-0.00000054,-0.00031997,-0.00541061,-0.00000080,-0.00434056,0.00 226595,0.00000062,0.00389939,0.00218225,-0.00000002,-0.01604601,0.0035 9744,0.00000153,-0.22889379,0.01575293,0.00002064,-0.07442694,0.049450 86,0.00001613,0.40616548,-0.03706860,0.00446826,0.00000363,0.00033327, -0.00688801,-0.00000120,-0.00232133,0.00050249,0.00000014,0.00005965,0 .00021439,0.00000002,-0.00072450,-0.00021818,0.00000007,0.00249033,0.0 0096494,0.00000008,-0.03438869,-0.12918949,-0.00000462,0.07138259,0.00 327016,-0.00001010,0.07549058,0.59793571,-0.00000119,0.00000088,0.0074 3956,-0.00000059,-0.00000101,0.00230388,-0.00000029,0.00000066,-0.0001 9486,0.00000048,-0.00000025,0.00017828,-0.00000049,-0.00000021,-0.0002 7529,0.00000211,-0.00000026,0.00041892,0.00001655,-0.00001086,-0.05911 752,0.00001721,-0.00000719,0.02804543,-0.00003021,0.00006076,0.0361731 2,-0.00634272,0.00422570,0.00000188,-0.00050042,-0.00205772,-0.0000001 1,-0.00060804,0.00058216,0.00000004,0.00014764,0.00005992,0.,0.0002071 6,0.00005168,-0.00000005,-0.00037245,0.00013148,0.,-0.02211847,-0.0630 6695,-0.00000470,0.00813248,0.00659461,-0.00000087,-0.07298698,-0.0733 6539,-0.00000185,0.09296796,0.00104938,0.00276609,0.00000002,-0.000148 13,-0.00032404,-0.00000010,-0.00013420,0.00054103,0.00000013,0.0002761 5,-0.00011902,-0.00000004,-0.00015825,-0.00014039,-0.00000001,0.000822 19,-0.00000636,-0.00000004,-0.01311354,-0.00221846,-0.00000001,0.00594 916,-0.00367592,-0.00000003,-0.12094967,-0.44646909,-0.00004018,0.1266 4898,0.45097199,0.00000110,-0.00000123,0.00470998,0.00000015,0.0000002 0,0.00079717,0.00000006,-0.00000002,-0.00039301,-0.00000003,-0.0000000 2,0.00005393,-0.00000005,0.00000004,-0.00020228,0.00000005,0.00000006, -0.00062612,0.00000246,0.00000742,0.00468637,-0.00000077,-0.00000057,- 0.00656989,-0.00000850,-0.00004622,-0.01524310,0.00000566,0.00004045,0 .01252831,0.00093934,-0.00298851,-0.00000001,-0.01289580,0.00244902,0. 00000118,-0.34230402,0.00950666,0.00002203,-0.01069674,-0.00212801,0.0 0000041,0.00094997,0.00277289,0.00000068,0.00059181,-0.00003222,-0.000 00007,-0.00031285,0.00112105,0.00000025,0.00001213,-0.00044883,-0.0000 0005,-0.00036550,-0.00042529,-0.00000004,-0.00004293,0.00001113,0.,0.3 6305148,-0.00125040,-0.00424589,-0.00000151,-0.02937214,0.00492895,0.0 0000251,0.00948809,-0.05960562,-0.00000443,0.02993510,0.00363238,-0.00 000151,0.00117802,-0.00485007,-0.00000145,-0.00007284,-0.00145676,-0.0 0000018,-0.00106153,0.00107440,0.00000002,0.00011784,-0.00024137,-0.00 000002,-0.00043300,-0.00054855,0.00000003,-0.00014063,-0.00002905,0.00 000004,-0.00984171,0.05886963,0.00000022,-0.00000135,0.00718131,-0.000 00315,0.00000042,0.00022992,0.00002210,-0.00000439,-0.02957692,0.00000 472,0.00000057,-0.00007107,0.00000044,-0.00000164,0.00558929,0.,-0.000 00010,-0.00016003,-0.00000004,-0.00000015,0.00134791,0.,0.00000004,-0. 00008176,-0.00000003,-0.00000002,-0.00035793,-0.00000004,0.,-0.0001174 1,-0.00002381,0.00000527,0.02355481,-0.01134911,0.02802292,0.00000503, -0.11774713,0.11392716,0.00002069,0.01255595,-0.01664780,-0.00000282,- 0.00177130,-0.00319034,0.00000015,-0.00058596,-0.00031271,-0.00000002, -0.00556142,-0.00210976,0.00000031,-0.00316091,0.00545079,0.00000063,0 .00242878,-0.00233328,-0.00000042,0.00177315,-0.00073259,-0.00000028,- 0.00025361,-0.00005885,0.00000003,0.00088056,0.00051458,-0.00000027,0. 12276103,0.00105805,0.00280621,-0.00000018,0.11723377,-0.28612256,-0.0 0004177,0.01311925,-0.01690729,-0.00000383,-0.00361779,-0.00277888,-0. 00000121,-0.00093692,0.00041167,0.00000018,-0.00066868,0.00095060,-0.0 0000050,-0.00134695,-0.00066488,0.00000054,-0.00261095,-0.00173462,-0. 00000001,0.00115606,-0.00006894,-0.00000015,-0.00005538,0.00002895,-0. 00000002,-0.00012289,0.00103489,0.00000075,-0.12369051,0.30369752,0.00 000148,-0.00000174,0.00388307,0.00002077,-0.00004177,-0.03963124,0.000 00137,-0.00000153,0.00445716,0.00000028,-0.00000132,0.00766693,-0.0000 0020,0.00000003,-0.00042556,0.00000056,-0.00000039,0.00515049,-0.00000 029,-0.00000023,-0.00358280,-0.00000055,0.00000003,-0.00044165,0.00000 011,0.00000006,0.00012173,0.00000004,-0.00000001,0.00015430,-0.0000003 6,0.00000071,-0.00438485,-0.00002319,0.00004624,0.02753393,-0.00121740 ,-0.00231934,0.00000004,-0.00113644,-0.00092657,-0.00000006,-0.0053114 1,-0.00180892,0.00000064,-0.01109369,0.03094363,0.00000508,-0.11891391 ,0.11320543,0.00002176,0.00829890,-0.01602567,-0.00000261,0.00034070,- 0.00076978,-0.00000010,-0.00001779,-0.00025081,-0.00000003,0.00013779, 0.00000782,-0.00000002,0.00000387,0.00002002,0.,-0.00064873,0.00157960 ,0.00000030,0.00012378,0.00010399,-0.00000006,0.12612319,-0.00437124,- 0.00246661,-0.00000069,-0.00119343,0.00010240,0.00000009,-0.00021653,0 .00199348,-0.00000065,-0.00104829,0.00252185,0.00000028,0.11258588,-0. 27374126,-0.00004142,0.01643347,-0.02084990,-0.00000454,0.00187240,0.0 0022103,-0.00000016,-0.00032634,-0.00092482,-0.00000005,-0.00055563,0. 00000839,0.00000006,0.00002242,0.00001417,0.,-0.00012089,0.00002014,-0 .00000011,0.00008434,-0.00003137,0.00000010,-0.12248835,0.29043279,-0. 00000020,-0.00000080,0.00439776,-0.00000006,0.00000012,-0.00008582,0.0 0000081,-0.00000055,0.00695901,0.00000072,-0.00000205,0.00109509,0.000 02164,-0.00004142,-0.03068022,0.00000168,-0.00000222,0.00330369,0.0000 0022,0.00000004,0.00026504,-0.00000005,-0.00000008,-0.00014579,-0.0000 0009,0.,0.00000834,0.,0.,0.00000290,0.00000008,-0.00000022,0.00078607, -0.00000005,0.00000010,-0.00083460,-0.00002401,0.00004570,0.02215424,- 0.00089018,0.00037738,0.00000010,-0.00094353,0.00330117,0.00000093,0.0 1265360,0.01352419,0.00000124,-0.13455313,-0.12159751,-0.00001037,-0.0 1175809,-0.02885900,-0.00000297,-0.00513796,0.00194673,0.00000121,0.00 005483,0.00045616,-0.00000005,0.00018395,-0.00027091,-0.00000002,-0.00 002665,-0.00006685,0.,0.00002465,0.00000698,0.,0.00079203,-0.00060066, -0.00000034,0.00047150,0.00071009,0.00000005,0.00104698,0.00026979,-0. 00000032,0.13884523,0.00081475,0.00046953,0.00000002,0.00432656,-0.003 88224,-0.00000168,-0.01742997,-0.01787481,-0.00000179,-0.12238705,-0.2 6505667,-0.00002310,0.00226652,0.00411690,-0.00000006,0.00150891,0.001 41361,-0.00000106,0.00025938,-0.00001151,0.00000015,-0.00028908,-0.000 11929,-0.00000003,-0.00022451,-0.00007366,0.00000001,0.00003477,0.0000 0754,0.,0.00027064,0.00105924,0.00000056,-0.00091254,-0.00087593,-0.00 000003,-0.00028852,0.00097163,0.00000076,0.13242594,0.27973723,0.00000 016,0.00000002,-0.00012658,0.00000088,-0.00000162,0.00627986,-0.000002 93,-0.00000356,0.00363887,-0.00001064,-0.00002353,-0.03848443,0.000001 53,0.00000220,0.00334317,0.00000121,-0.00000116,0.00829437,-0.00000005 ,0.00000013,-0.00123072,-0.00000005,-0.00000004,0.00020346,-0.00000004 ,-0.00000001,0.00000414,0.00000001,0.,0.00005491,-0.00000023,0.0000006 1,-0.00321231,-0.00000015,-0.00000012,-0.00016992,-0.00000044,0.000000 71,-0.00436668,0.00001072,0.00002618,0.02604388,-0.01989964,0.02899049 ,0.00000599,-0.00362653,-0.00604943,-0.00000014,-0.00665252,0.00922212 ,0.00000167,0.01360972,-0.00371324,-0.00000124,-0.05512335,-0.01852152 ,0.00000211,-0.36241092,0.01628809,0.00002543,-0.01638315,-0.01663167, -0.00000061,0.00242109,0.00539614,0.00000040,0.01308437,0.00359269,-0. 00000097,-0.00047318,0.00090518,0.00000015,-0.00001809,0.00003075,-0.0 0000008,-0.00013609,-0.00025656,-0.00000003,0.00231366,0.00118126,-0.0 0000008,-0.00033726,-0.00049212,-0.00000004,0.78002620,0.04673088,0.00 103489,-0.00000406,-0.00801374,-0.00990366,-0.00000137,0.00108073,0.00 820581,0.00000114,0.00586107,-0.01092170,-0.00000244,-0.04859623,0.004 79039,0.00000252,0.02327775,-0.13607866,-0.00001555,-0.00403852,0.0011 5931,0.00000082,0.00249292,-0.00162075,-0.00000038,0.00141129,-0.01267 346,-0.00000201,0.00236307,-0.00023533,-0.00000021,-0.00003231,0.00048 347,0.00000012,0.00164280,0.00001874,-0.00000018,-0.00150970,0.0018780 5,0.00000072,-0.00178302,0.00007155,0.00000016,0.01913431,0.88607822,0 .00000838,-0.00000258,0.00673002,-0.00000063,-0.00000153,0.00381068,0. 00000059,0.00000054,-0.00049053,0.00000009,-0.00000179,0.00389771,-0.0 0000204,0.00000053,0.01089835,0.00002622,-0.00001513,-0.03645676,0.000 00060,0.00000158,-0.00171158,0.00000005,-0.00000053,0.00008632,-0.0000 0067,-0.00000224,0.00169132,0.00000036,-0.00000005,0.00032873,-0.00000 004,0.00000014,-0.00058718,0.00000029,-0.00000005,0.00051388,-0.000000 59,0.00000054,-0.00265379,-0.00000022,0.00000004,-0.00001001,-0.000051 71,0.00012004,0.00408963,0.00228241,-0.00045125,-0.00000027,-0.0006762 9,-0.00035202,-0.00000004,0.00043552,0.00040614,0.00000002,-0.00003092 ,-0.00196027,-0.00000011,-0.00472373,0.00369743,0.00000104,-0.01715833 ,-0.03096568,-0.00000347,-0.00285954,0.00242074,0.00000044,0.00052494, -0.00030374,-0.00000005,-0.00315553,-0.00214910,-0.00000015,0.00168900 ,-0.00085773,-0.00000024,0.00002004,0.00005765,0.,0.00007219,0.0000071 3,0.,0.00020204,-0.00028035,-0.00000011,-0.00046817,0.00009363,0.00000 003,-0.20711724,-0.18253250,-0.00001036,0.21562773,-0.00108411,-0.0042 4044,-0.00000041,0.00188645,0.00047632,-0.00000004,0.00062327,-0.00253 231,-0.00000039,-0.00249080,0.00169248,0.00000010,0.00584172,0.0021258 9,-0.00000056,-0.00691256,0.01264423,0.00000295,0.01667064,0.00630018, -0.00000094,-0.00528745,0.00003298,0.00000043,-0.00605137,-0.00929001, 0.00000008,-0.00246820,-0.00100620,0.00000014,-0.00002523,-0.00008891, 0.00000002,0.00030758,0.00014832,0.,0.00000573,0.00010104,0.00000011,0 .00019963,0.00008205,0.00000004,-0.18295266,-0.33113028,-0.00003361,0. 19743954,0.33652583,-0.00000028,-0.00000040,-0.00076384,0.00000028,0.0 0000019,-0.00055792,0.00000005,-0.00000036,-0.00000398,-0.00000018,0.0 0000006,0.00227207,0.00000136,-0.00000042,0.00325639,0.00000001,0.0000 0457,-0.00531543,0.00000213,0.00000038,-0.00041630,-0.00000052,-0.0000 0005,0.00054858,-0.00000089,-0.00000027,-0.00156763,-0.00000039,-0.000 00013,-0.00019723,-0.00000001,0.,-0.00013946,0.00000002,0.00000002,-0. 00003230,-0.00000006,0.00000015,-0.00080345,0.00000003,0.00000006,-0.0 0037443,-0.00001044,-0.00003372,0.00371130,0.00001259,0.00003187,0.006 07279,-0.00521227,-0.00297435,0.00000012,0.00052471,0.00208072,0.00000 040,0.00028219,-0.00074498,-0.00000014,-0.00065279,-0.00007022,-0.0000 0002,0.00209765,0.00264482,0.00000012,-0.01257718,0.03547425,0.0000053 7,-0.00167645,-0.00030128,0.00000010,0.00068024,-0.00016254,-0.0000000 9,0.00073488,-0.00211457,-0.00000028,0.00052603,-0.00026881,-0.0000000 7,0.00004731,-0.00012872,-0.00000002,-0.00050140,-0.00008171,0.0000000 2,-0.00025154,-0.00184850,-0.00000020,0.00004219,0.00002269,0.,-0.1392 7708,0.14251121,0.00002968,0.01533589,-0.01570217,-0.00000370,0.139877 63,-0.00124040,0.00320271,0.00000018,-0.00035180,-0.00065175,-0.000000 31,-0.00049102,0.00088352,0.00000017,0.00121114,-0.00075037,-0.0000000 9,-0.00437938,0.00143768,0.00000087,0.00383846,0.00162800,0.00000063,- 0.00204645,-0.00148969,0.00000003,0.00040955,0.00049319,0.00000006,0.0 0078560,-0.00194496,-0.00000037,0.00043950,-0.00010591,-0.00000005,0.0 0003449,-0.00003687,0.,0.00003821,0.00008758,0.,0.00052144,-0.00025099 ,-0.00000021,-0.00004010,-0.00003517,-0.00000002,0.14387620,-0.4011565 9,-0.00006591,0.01573037,-0.01184119,-0.00000194,-0.15833581,0.4105307 9,0.00000031,0.00000042,0.00271770,0.00000005,-0.00000053,0.00180125,- 0.00000012,0.00000018,-0.00012691,0.00000016,0.00000003,-0.00084397,-0 .00000096,0.00000027,-0.00208663,0.00000146,-0.00000170,-0.00505439,-0 .00000018,-0.00000019,-0.00009990,-0.00000002,0.00000010,-0.00030615,0 .00000015,-0.00000010,0.00037160,0.,0.,0.00003243,0.,0.,-0.00000040,0. 00000005,0.,0.00002142,0.00000013,-0.00000001,0.00059817,0.,-0.0000000 2,0.00011242,0.00002958,-0.00006561,0.00615190,0.00000069,0.00000020,- 0.00568916,-0.00003131,0.00006696,0.00240062||0.00010340,0.00006223,0. 00000305,0.00017362,0.00024150,0.00000138,-0.00002315,-0.00045973,-0.0 0000009,-0.00031877,0.00034876,-0.00000102,0.00054115,0.00001729,0.000 00019,-0.00024378,-0.00013098,0.00000070,0.00049374,-0.00018870,-0.000 01518,-0.00010524,0.00022780,0.00000604,-0.00031817,0.00012160,0.00000 498,-0.00002701,-0.00013454,-0.00000032,-0.00002541,0.00000327,-0.0000 0013,-0.00002070,-0.00012565,-0.00000008,-0.00011502,0.00001393,-0.000 00005,-0.00002328,0.00000168,0.00000033,-0.00014038,0.00004801,0.00000 038,-0.00000832,-0.00004857,-0.00000020,0.00005732,0.00000209,0.|||@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 1 hours 38 minutes 57.0 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 14:53:40 2010.