Entering Gaussian System, Link 0=g03 Input=a0002.gjf Output=a0002.log Initial command: l1.exe .\gxx.inp a0002.log /scrdir=.\ Entering Link 1 = l1.exe PID= 5276. 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 16-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; ------------------ N-Bromosuccinimide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72735 -1.31222 0.0003 O 1.93252 -1.33868 -0.00016 N -0.06643 -0.15255 0.00013 Br 0.678 1.55708 -0.00049 C -0.24451 -2.49037 0.00037 H -0.03937 -3.107 -0.88 H -0.03887 -3.10732 0.88039 C -1.65654 -1.87553 0.00083 H -2.24838 -2.14552 -0.87905 C -1.45613 -0.36147 0.00047 O -2.29651 0.50277 0.00036 H -2.2476 -2.14516 0.88135 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 0.727352 -1.312224 0.000296 2 8 0 1.932524 -1.338682 -0.000157 3 7 0 -0.066428 -0.152552 0.000132 4 35 0 0.678001 1.557078 -0.000488 5 6 0 -0.244510 -2.490372 0.000370 6 1 0 -0.039367 -3.106996 -0.880003 7 1 0 -0.038867 -3.107317 0.880393 8 6 0 -1.656541 -1.875530 0.000832 9 1 0 -2.248376 -2.145522 -0.879048 10 6 0 -1.456128 -0.361467 0.000474 11 8 0 -2.296510 0.502769 0.000363 12 1 0 -2.247598 -2.145164 0.881350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.205463 0.000000 3 N 1.405320 2.324374 0.000000 4 Br 2.869727 3.155828 1.864674 0.000000 5 C 1.527268 2.462899 2.344593 4.151251 0.000000 6 H 2.141026 2.790953 3.082874 4.800182 1.094242 7 H 2.141033 2.791025 3.083222 4.800670 1.094236 8 C 2.449542 3.628993 2.344592 4.151251 1.540085 9 H 3.212878 4.347800 3.083146 4.800500 2.215350 10 C 2.381496 3.526743 1.405316 2.869726 2.449542 11 O 3.526746 4.612555 2.324373 3.155833 3.628994 12 H 3.212533 4.347515 3.082945 4.800351 2.215323 6 7 8 9 10 6 H 0.000000 7 H 1.760397 0.000000 8 C 2.215318 2.215355 0.000000 9 H 2.409182 2.983725 1.094237 0.000000 10 C 3.212536 3.212878 1.527269 2.141044 0.000000 11 O 4.347430 4.347888 2.462898 2.790900 1.205464 12 H 2.983918 2.409197 1.094241 1.760398 2.141014 11 12 11 O 0.000000 12 H 2.791072 0.000000 Stoichiometry C4H4BrNO2 Framework group C1[X(C4H4BrNO2)] Deg. of freedom 30 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 -0.912737 -1.190749 0.000296 2 8 0 -0.455857 -2.306277 -0.000157 3 7 0 -0.166387 0.000002 0.000132 4 35 0 1.698287 0.000000 -0.000488 5 6 0 -2.380918 -0.770045 0.000370 6 1 0 -2.864372 -1.204304 -0.880003 7 1 0 -2.864467 -1.204891 0.880393 8 6 0 -2.380919 0.770040 0.000832 9 1 0 -2.864739 1.204878 -0.879048 10 6 0 -0.912738 1.190747 0.000474 11 8 0 -0.455864 2.306278 0.000363 12 1 0 -2.864101 1.204306 0.881350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2225754 1.1949750 0.7846793 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.724822905746 -2.250190188304 0.000558842793 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 -1.724822905746 -2.250190188304 0.000558842793 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 -1.724822905746 -2.250190188304 0.000558842793 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.724822905746 -2.250190188304 0.000558842793 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 -0.861445032329 -4.358231672265 -0.000296573659 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 O2 Shell 6 SP 3 bf 17 - 20 -0.861445032329 -4.358231672265 -0.000296573659 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 O2 Shell 7 SP 1 bf 21 - 24 -0.861445032329 -4.358231672265 -0.000296573659 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 -0.861445032329 -4.358231672265 -0.000296573659 0.8000000000D+00 0.1000000000D+01 Atom N3 Shell 9 S 6 bf 31 - 31 -0.314426444199 0.000002904680 0.000249327573 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 N3 Shell 10 SP 3 bf 32 - 35 -0.314426444199 0.000002904680 0.000249327573 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 N3 Shell 11 SP 1 bf 36 - 39 -0.314426444199 0.000002904680 0.000249327573 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N3 Shell 12 D 1 bf 40 - 45 -0.314426444199 0.000002904680 0.000249327573 0.8000000000D+00 0.1000000000D+01 Atom Br4 Shell 13 S 8 bf 46 - 46 3.209296636560 0.000000000000 -0.000922928488 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br4 Shell 14 S 2 bf 47 - 47 3.209296636560 0.000000000000 -0.000922928488 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br4 Shell 15 S 1 bf 48 - 48 3.209296636560 0.000000000000 -0.000922928488 0.4771000000D+01 0.1000000000D+01 Atom Br4 Shell 16 S 1 bf 49 - 49 3.209296636560 0.000000000000 -0.000922928488 0.2077000000D+01 0.1000000000D+01 Atom Br4 Shell 17 S 1 bf 50 - 50 3.209296636560 0.000000000000 -0.000922928488 0.4211000000D+00 0.1000000000D+01 Atom Br4 Shell 18 S 1 bf 51 - 51 3.209296636560 0.000000000000 -0.000922928488 0.1610000000D+00 0.1000000000D+01 Atom Br4 Shell 19 P 6 bf 52 - 54 3.209296636560 0.000000000000 -0.000922928488 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br4 Shell 20 P 3 bf 55 - 57 3.209296636560 0.000000000000 -0.000922928488 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br4 Shell 21 P 1 bf 58 - 60 3.209296636560 0.000000000000 -0.000922928488 0.4650000000D+00 0.1000000000D+01 Atom Br4 Shell 22 P 1 bf 61 - 63 3.209296636560 0.000000000000 -0.000922928488 0.1427000000D+00 0.1000000000D+01 Atom Br4 Shell 23 D 5 bf 64 - 69 3.209296636560 0.000000000000 -0.000922928488 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br4 Shell 24 D 1 bf 70 - 75 3.209296636560 0.000000000000 -0.000922928488 0.3380000000D+00 0.1000000000D+01 Atom C5 Shell 25 S 6 bf 76 - 76 -4.499283215922 -1.455173681904 0.000698773064 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 26 SP 3 bf 77 - 80 -4.499283215922 -1.455173681904 0.000698773064 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 27 SP 1 bf 81 - 84 -4.499283215922 -1.455173681904 0.000698773064 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 28 D 1 bf 85 - 90 -4.499283215922 -1.455173681904 0.000698773064 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 29 S 3 bf 91 - 91 -5.412878906188 -2.275804629903 -1.662965521433 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 30 S 1 bf 92 - 92 -5.412878906188 -2.275804629903 -1.662965521433 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 31 S 3 bf 93 - 93 -5.413058089027 -2.276913274449 1.663702051846 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 32 S 1 bf 94 - 94 -5.413058089027 -2.276913274449 1.663702051846 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 33 S 6 bf 95 - 95 -4.499285031655 1.455164952463 0.001572608279 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 C8 Shell 34 SP 3 bf 96 - 99 -4.499285031655 1.455164952463 0.001572608279 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 C8 Shell 35 SP 1 bf 100 - 103 -4.499285031655 1.455164952463 0.001572608279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 36 D 1 bf 104 - 109 -4.499285031655 1.455164952463 0.001572608279 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 37 S 3 bf 110 - 110 -5.413572756699 2.276888777549 -1.661159283248 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 38 S 1 bf 111 - 111 -5.413572756699 2.276888777549 -1.661159283248 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 39 S 6 bf 112 - 112 -1.724824329810 2.250185627577 0.000896638313 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 C10 Shell 40 SP 3 bf 113 - 116 -1.724824329810 2.250185627577 0.000896638313 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 C10 Shell 41 SP 1 bf 117 - 120 -1.724824329810 2.250185627577 0.000896638313 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 42 D 1 bf 121 - 126 -1.724824329810 2.250185627577 0.000896638313 0.8000000000D+00 0.1000000000D+01 Atom O11 Shell 43 S 6 bf 127 - 127 -0.861458573228 4.358234714503 0.000685202147 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 O11 Shell 44 SP 3 bf 128 - 131 -0.861458573228 4.358234714503 0.000685202147 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 O11 Shell 45 SP 1 bf 132 - 135 -0.861458573228 4.358234714503 0.000685202147 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 46 D 1 bf 136 - 141 -0.861458573228 4.358234714503 0.000685202147 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 47 S 3 bf 142 - 142 -5.412365675043 2.275809450911 1.665509754323 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 48 S 1 bf 143 - 143 -5.412365675043 2.275809450911 1.665509754323 0.1612777588D+00 0.1000000000D+01 There are 143 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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) 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) = -2931.73143965 A.U. after 16 cycles Convg = 0.1260D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 31 vectors were produced by pass 5. 6 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 219 with in-core refinement. Isotropic polarizability for W= 0.000000 67.45 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.95378 -61.91423 -56.43712 -56.43097 -56.43087 Alpha occ. eigenvalues -- -19.15562 -19.15562 -14.43180 -10.32583 -10.32581 Alpha occ. eigenvalues -- -10.23131 -10.23111 -8.62482 -6.58290 -6.56370 Alpha occ. eigenvalues -- -6.56352 -2.69763 -2.69227 -2.69215 -2.67685 Alpha occ. eigenvalues -- -2.67684 -1.08319 -1.06502 -0.97251 -0.84048 Alpha occ. eigenvalues -- -0.76497 -0.71583 -0.63640 -0.56758 -0.52106 Alpha occ. eigenvalues -- -0.48902 -0.47216 -0.44197 -0.43983 -0.43625 Alpha occ. eigenvalues -- -0.43044 -0.42175 -0.36487 -0.34139 -0.30936 Alpha occ. eigenvalues -- -0.30275 -0.27513 -0.27258 Alpha virt. eigenvalues -- -0.06958 -0.03162 0.01269 0.07551 0.11943 Alpha virt. eigenvalues -- 0.13007 0.15290 0.16722 0.20009 0.20173 Alpha virt. eigenvalues -- 0.26308 0.26745 0.29835 0.32522 0.37580 Alpha virt. eigenvalues -- 0.43344 0.43521 0.44291 0.44961 0.45572 Alpha virt. eigenvalues -- 0.47137 0.50011 0.50562 0.51506 0.57324 Alpha virt. eigenvalues -- 0.59495 0.59839 0.62017 0.62894 0.63080 Alpha virt. eigenvalues -- 0.64703 0.71230 0.73450 0.79656 0.81390 Alpha virt. eigenvalues -- 0.82017 0.82525 0.86525 0.87621 0.88069 Alpha virt. eigenvalues -- 0.89221 0.91517 0.92182 0.97026 1.01174 Alpha virt. eigenvalues -- 1.03628 1.06253 1.09140 1.20365 1.26616 Alpha virt. eigenvalues -- 1.27831 1.34617 1.34960 1.41831 1.48862 Alpha virt. eigenvalues -- 1.53821 1.56763 1.66532 1.68220 1.70659 Alpha virt. eigenvalues -- 1.73928 1.76469 1.77123 1.78070 1.79646 Alpha virt. eigenvalues -- 1.81372 1.90287 1.90989 1.92761 1.92893 Alpha virt. eigenvalues -- 1.98741 2.01143 2.01257 2.05247 2.16466 Alpha virt. eigenvalues -- 2.17095 2.34326 2.35142 2.39718 2.41583 Alpha virt. eigenvalues -- 2.45790 2.57135 2.59388 2.64430 2.66426 Alpha virt. eigenvalues -- 2.73741 2.82065 2.94449 2.96819 3.04528 Alpha virt. eigenvalues -- 3.15214 3.92338 4.00070 4.07372 4.12526 Alpha virt. eigenvalues -- 4.41555 4.45697 4.80185 8.57050 72.79989 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -482.95378 -61.91423 -56.43712 -56.43097 -56.43087 1 1 C 1S -0.00001 -0.00009 -0.00007 0.00003 0.00000 2 2S -0.00008 -0.00073 -0.00020 -0.00008 0.00000 3 2PX 0.00000 -0.00004 -0.00088 -0.00010 0.00000 4 2PY -0.00003 -0.00023 -0.00067 0.00025 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00019 6 3S 0.00025 0.00209 -0.00265 0.00287 0.00000 7 3PX 0.00061 0.00536 0.00985 0.00743 0.00000 8 3PY -0.00044 -0.00386 -0.00842 0.00004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 10 4XX 0.00005 0.00044 0.00017 0.00024 0.00000 11 4YY 0.00002 0.00022 -0.00035 0.00040 0.00000 12 4ZZ -0.00003 -0.00025 -0.00034 -0.00011 0.00000 13 4XY 0.00007 0.00057 -0.00003 0.00026 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 2 O 1S 0.00001 0.00006 0.00029 -0.00002 0.00000 17 2S 0.00004 0.00037 0.00134 0.00010 0.00000 18 2PX -0.00004 -0.00032 -0.00007 -0.00011 0.00000 19 2PY 0.00000 0.00003 0.00000 -0.00013 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 21 3S -0.00052 -0.00445 -0.01005 -0.00206 0.00000 22 3PX 0.00016 0.00136 -0.00002 -0.00028 0.00000 23 3PY -0.00015 -0.00128 -0.00224 -0.00085 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX 0.00005 0.00041 0.00103 0.00007 0.00000 26 4YY 0.00000 0.00000 0.00070 -0.00024 0.00000 27 4ZZ -0.00001 -0.00007 0.00062 -0.00034 0.00000 28 4XY 0.00004 0.00034 -0.00014 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 31 3 N 1S -0.00003 -0.00023 0.00009 0.00000 0.00000 32 2S -0.00012 -0.00100 0.00176 0.00000 0.00000 33 2PX -0.00010 -0.00085 0.00166 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 -0.00065 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00008 36 3S 0.00040 0.00344 0.00051 0.00000 0.00000 37 3PX -0.00063 -0.00549 -0.01651 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00733 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00000 -0.00061 40 4XX -0.00007 -0.00067 -0.00288 0.00000 0.00000 41 4YY -0.00021 -0.00180 0.00076 0.00000 0.00000 42 4ZZ -0.00004 -0.00030 0.00102 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00025 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 Br 1S 0.99476 -0.42168 -0.00042 0.00000 0.00000 47 2S 0.03186 1.16547 0.00255 0.00000 0.00000 48 3S -0.04193 -0.27382 -0.00382 0.00000 0.00000 49 4S -0.04211 -0.39609 -0.00203 0.00000 0.00000 50 5S -0.02424 -0.21116 0.00021 0.00000 0.00000 51 6S -0.01768 -0.15423 -0.00742 0.00000 0.00000 52 7PX -0.00002 -0.00143 0.97688 0.00000 0.00034 53 7PY 0.00000 0.00000 0.00000 0.97710 0.00015 54 7PZ 0.00000 0.00000 -0.00034 -0.00015 0.97714 55 8PX 0.00007 0.00043 0.06201 0.00000 0.00002 56 8PY 0.00000 0.00000 0.00000 0.06125 0.00001 57 8PZ 0.00000 0.00000 -0.00002 -0.00001 0.06111 58 9PX -0.00029 -0.00251 -0.02146 0.00000 -0.00001 59 9PY 0.00000 0.00000 0.00000 -0.01849 0.00000 60 9PZ 0.00000 0.00000 0.00001 0.00000 -0.01784 61 10PX 0.00025 0.00220 0.00456 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00000 0.00822 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00762 64 11XX 0.04004 0.35498 0.00324 0.00000 0.00000 65 11YY 0.04006 0.35500 0.00372 0.00000 0.00000 66 11ZZ 0.04004 0.35489 0.00360 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 -0.00004 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00004 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.01022 0.08895 0.00859 0.00000 0.00000 71 12YY 0.01006 0.08764 0.00324 0.00000 0.00000 72 12ZZ 0.01015 0.08836 0.00409 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00003 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00018 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00000 0.00002 -0.00006 -0.00008 0.00000 77 2S 0.00000 0.00002 -0.00030 -0.00041 0.00000 78 2PX 0.00003 0.00025 0.00044 0.00008 0.00000 79 2PY 0.00000 0.00002 -0.00018 0.00008 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3S 0.00030 0.00265 0.00741 0.00488 0.00000 82 3PX 0.00010 0.00094 0.00285 0.00245 0.00000 83 3PY -0.00004 -0.00035 -0.00074 -0.00144 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 85 4XX 0.00001 0.00009 0.00001 0.00001 0.00000 86 4YY 0.00000 0.00000 -0.00018 -0.00014 0.00000 87 4ZZ 0.00002 0.00017 0.00005 -0.00010 0.00000 88 4XY 0.00000 0.00001 -0.00010 -0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00005 91 6 H 1S -0.00001 -0.00009 -0.00022 -0.00017 0.00004 92 2S 0.00000 -0.00001 -0.00014 -0.00018 0.00016 93 7 H 1S -0.00001 -0.00009 -0.00022 -0.00017 -0.00004 94 2S 0.00000 -0.00001 -0.00014 -0.00018 -0.00016 95 8 C 1S 0.00000 0.00002 -0.00006 0.00008 0.00000 96 2S 0.00000 0.00002 -0.00030 0.00041 0.00000 97 2PX 0.00003 0.00025 0.00044 -0.00008 0.00000 98 2PY 0.00000 -0.00002 0.00018 0.00008 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00008 100 3S 0.00030 0.00265 0.00741 -0.00488 0.00000 101 3PX 0.00010 0.00094 0.00285 -0.00245 0.00000 102 3PY 0.00004 0.00035 0.00074 -0.00144 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00039 104 4XX 0.00001 0.00009 0.00001 -0.00001 0.00000 105 4YY 0.00000 0.00000 -0.00018 0.00014 0.00000 106 4ZZ 0.00002 0.00017 0.00005 0.00010 0.00000 107 4XY 0.00000 -0.00001 0.00010 -0.00005 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 110 9 H 1S -0.00001 -0.00009 -0.00022 0.00017 0.00004 111 2S 0.00000 -0.00001 -0.00014 0.00018 0.00016 112 10 C 1S -0.00001 -0.00009 -0.00007 -0.00003 0.00000 113 2S -0.00008 -0.00073 -0.00020 0.00008 0.00000 114 2PX 0.00000 -0.00004 -0.00088 0.00010 0.00000 115 2PY 0.00003 0.00023 0.00067 0.00025 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00019 117 3S 0.00025 0.00209 -0.00265 -0.00287 0.00000 118 3PX 0.00061 0.00536 0.00985 -0.00743 0.00000 119 3PY 0.00044 0.00386 0.00842 0.00004 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00041 121 4XX 0.00005 0.00044 0.00017 -0.00024 0.00000 122 4YY 0.00002 0.00022 -0.00035 -0.00040 0.00000 123 4ZZ -0.00003 -0.00025 -0.00034 0.00011 0.00000 124 4XY -0.00007 -0.00057 0.00003 0.00026 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 126 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 127 11 O 1S 0.00001 0.00006 0.00029 0.00002 0.00000 128 2S 0.00004 0.00037 0.00134 -0.00010 0.00000 129 2PX -0.00004 -0.00032 -0.00007 0.00011 0.00000 130 2PY 0.00000 -0.00003 0.00000 -0.00013 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 132 3S -0.00052 -0.00445 -0.01005 0.00206 0.00000 133 3PX 0.00016 0.00136 -0.00002 0.00028 0.00000 134 3PY 0.00015 0.00128 0.00224 -0.00085 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4XX 0.00005 0.00041 0.00103 -0.00007 0.00000 137 4YY 0.00000 0.00000 0.00070 0.00024 0.00000 138 4ZZ -0.00001 -0.00007 0.00062 0.00034 0.00000 139 4XY -0.00004 -0.00034 0.00014 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 141 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 142 12 H 1S -0.00001 -0.00009 -0.00022 0.00017 -0.00004 143 2S 0.00000 -0.00001 -0.00014 0.00018 -0.00016 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15562 -19.15562 -14.43180 -10.32583 -10.32581 1 1 C 1S -0.00008 0.00002 0.00003 0.71532 0.68872 2 2S 0.00010 0.00032 0.00015 0.03575 0.03342 3 2PX -0.00003 0.00003 0.00020 0.00048 0.00049 4 2PY 0.00003 0.00012 0.00026 0.00013 -0.00006 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00267 -0.00133 -0.00051 -0.00611 -0.00480 7 3PX -0.00229 -0.00082 -0.00013 0.00611 0.00132 8 3PY 0.00499 0.00184 -0.00004 -0.00707 -0.00174 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00028 -0.00007 0.00010 -0.00637 -0.00638 11 4YY -0.00088 -0.00043 0.00016 -0.00565 -0.00558 12 4ZZ -0.00017 0.00001 -0.00002 -0.00660 -0.00674 13 4XY 0.00035 0.00024 0.00008 -0.00023 -0.00020 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 O 1S 0.84821 0.51565 0.00000 0.00011 -0.00009 17 2S 0.02148 0.01330 0.00000 0.00126 0.00033 18 2PX -0.00039 -0.00024 0.00000 0.00004 0.00004 19 2PY 0.00099 0.00061 -0.00002 0.00002 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.01510 0.00761 0.00013 -0.00881 -0.00236 22 3PX -0.00081 -0.00034 -0.00004 0.00056 0.00037 23 3PY 0.00209 0.00089 -0.00003 -0.00299 -0.00147 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00721 -0.00423 -0.00001 0.00083 0.00020 26 4YY -0.00673 -0.00398 -0.00009 0.00030 -0.00014 27 4ZZ -0.00729 -0.00428 0.00000 0.00087 0.00033 28 4XY -0.00026 -0.00013 -0.00002 0.00014 0.00013 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 N 1S 0.00000 0.00000 0.99266 0.00000 -0.00018 32 2S 0.00002 0.00007 0.03476 0.00000 0.00010 33 2PX -0.00003 -0.00011 0.00015 0.00000 0.00017 34 2PY 0.00005 -0.00001 0.00000 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00023 -0.00095 0.00401 0.00003 0.00172 37 3PX 0.00034 0.00139 -0.00010 0.00000 -0.00006 38 3PY -0.00037 0.00009 0.00000 0.00246 -0.00005 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00007 -0.00840 -0.00001 -0.00044 41 4YY -0.00002 -0.00010 -0.00845 -0.00002 -0.00086 42 4ZZ 0.00000 -0.00001 -0.00835 0.00000 0.00010 43 4XY 0.00007 -0.00002 0.00000 -0.00049 0.00001 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 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00001 -0.00001 0.00000 -0.00004 48 3S -0.00001 -0.00003 0.00004 0.00000 0.00011 49 4S 0.00000 0.00000 0.00000 0.00000 0.00005 50 5S 0.00003 0.00012 0.00018 -0.00001 -0.00037 51 6S -0.00015 -0.00063 -0.00067 0.00002 0.00097 52 7PX 0.00000 0.00001 -0.00002 0.00000 0.00001 53 7PY -0.00001 0.00000 0.00000 -0.00001 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 -0.00002 0.00007 0.00000 -0.00002 56 8PY 0.00002 0.00000 0.00000 0.00002 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00002 0.00010 -0.00012 0.00000 0.00018 59 9PY -0.00005 0.00001 0.00000 -0.00010 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00008 0.00031 0.00012 0.00000 -0.00027 62 10PY -0.00004 0.00001 0.00000 0.00010 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00001 0.00003 -0.00003 0.00000 -0.00011 65 11YY 0.00000 0.00002 -0.00002 0.00000 -0.00008 66 11ZZ 0.00000 0.00001 -0.00001 0.00000 -0.00008 67 11XY -0.00001 0.00000 0.00000 -0.00001 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00003 -0.00013 0.00035 0.00000 -0.00018 71 12YY 0.00004 0.00015 0.00009 -0.00001 -0.00031 72 12ZZ 0.00004 0.00015 0.00006 -0.00001 -0.00035 73 12XY 0.00006 -0.00002 0.00000 0.00010 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00001 0.00002 0.00000 0.00069 0.00070 77 2S 0.00004 0.00008 0.00005 -0.00033 -0.00014 78 2PX -0.00008 -0.00001 -0.00003 0.00000 -0.00019 79 2PY -0.00001 0.00002 -0.00001 0.00006 -0.00001 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00217 -0.00035 0.00001 0.00827 0.00199 82 3PX -0.00043 -0.00036 -0.00004 0.00320 0.00119 83 3PY -0.00085 -0.00009 -0.00004 0.00124 0.00005 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00005 0.00001 -0.00008 -0.00034 -0.00030 86 4YY 0.00002 0.00002 -0.00001 -0.00017 -0.00011 87 4ZZ -0.00001 0.00004 -0.00001 -0.00009 -0.00012 88 4XY -0.00002 -0.00005 -0.00003 0.00010 0.00014 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 6 H 1S 0.00004 0.00001 0.00000 -0.00024 -0.00009 92 2S 0.00005 -0.00001 -0.00002 0.00025 0.00022 93 7 H 1S 0.00004 0.00001 0.00000 -0.00024 -0.00009 94 2S 0.00005 -0.00001 -0.00002 0.00025 0.00022 95 8 C 1S 0.00000 0.00002 0.00000 -0.00067 0.00072 96 2S 0.00000 0.00009 0.00005 0.00032 -0.00016 97 2PX 0.00007 -0.00005 -0.00003 -0.00001 -0.00019 98 2PY -0.00002 -0.00001 0.00001 0.00006 0.00001 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00176 -0.00131 0.00001 -0.00819 0.00230 101 3PX 0.00022 -0.00052 -0.00004 -0.00315 0.00131 102 3PY -0.00072 0.00047 0.00004 0.00124 -0.00010 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00004 0.00004 -0.00008 0.00033 -0.00032 105 4YY -0.00001 0.00002 -0.00001 0.00017 -0.00011 106 4ZZ 0.00002 0.00003 -0.00001 0.00008 -0.00012 107 4XY 0.00001 0.00006 0.00003 0.00009 -0.00014 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S -0.00003 0.00003 0.00000 0.00023 -0.00010 111 2S -0.00004 0.00002 -0.00002 -0.00024 0.00023 112 10 C 1S 0.00008 -0.00002 0.00003 -0.68894 0.71511 113 2S 0.00006 0.00032 0.00015 -0.03447 0.03474 114 2PX 0.00004 0.00001 0.00020 -0.00046 0.00051 115 2PY -0.00003 -0.00012 -0.00026 0.00013 0.00005 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00176 -0.00241 -0.00051 0.00592 -0.00502 118 3PX 0.00165 -0.00178 -0.00013 -0.00605 0.00155 119 3PY 0.00359 -0.00393 0.00004 -0.00700 0.00200 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00022 -0.00019 0.00010 0.00613 -0.00662 122 4YY 0.00059 -0.00079 0.00016 0.00544 -0.00579 123 4ZZ 0.00016 -0.00007 -0.00002 0.00634 -0.00698 124 4XY 0.00020 -0.00038 -0.00008 -0.00022 0.00021 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S -0.51557 0.84826 0.00000 -0.00011 -0.00009 128 2S -0.01295 0.02170 0.00000 -0.00125 0.00038 129 2PX 0.00023 -0.00039 0.00000 -0.00004 0.00004 130 2PY 0.00060 -0.00099 0.00002 0.00002 -0.00001 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S -0.00990 0.01371 0.00013 0.00871 -0.00269 133 3PX 0.00056 -0.00068 -0.00004 -0.00054 0.00039 134 3PY 0.00145 -0.00175 0.00003 -0.00294 0.00159 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00445 -0.00707 -0.00001 -0.00083 0.00023 137 4YY 0.00414 -0.00664 -0.00009 -0.00031 -0.00013 138 4ZZ 0.00450 -0.00716 0.00000 -0.00086 0.00037 139 4XY -0.00017 0.00023 0.00002 0.00013 -0.00013 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S -0.00003 0.00003 0.00000 0.00023 -0.00010 143 2S -0.00004 0.00002 -0.00002 -0.00024 0.00023 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.23131 -10.23111 -8.62482 -6.58290 -6.56370 1 1 C 1S -0.00091 0.00092 0.00013 0.00005 0.00000 2 2S -0.00033 0.00031 0.00114 0.00020 0.00000 3 2PX 0.00016 -0.00003 0.00018 0.00055 0.00000 4 2PY 0.00000 0.00003 0.00031 0.00042 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 6 3S 0.00338 -0.00545 -0.00252 0.00175 0.00000 7 3PX -0.00255 0.00385 -0.00813 -0.00654 0.00000 8 3PY 0.00094 -0.00093 0.00548 0.00549 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 10 4XX -0.00033 0.00033 -0.00060 -0.00014 0.00000 11 4YY -0.00013 0.00018 -0.00033 0.00023 0.00000 12 4ZZ -0.00015 0.00014 0.00035 0.00019 0.00000 13 4XY 0.00008 -0.00010 -0.00072 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 16 2 O 1S -0.00005 0.00001 -0.00006 -0.00017 0.00000 17 2S -0.00021 0.00004 -0.00038 -0.00080 0.00000 18 2PX 0.00001 0.00004 0.00044 0.00006 0.00000 19 2PY -0.00001 0.00000 0.00001 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 21 3S 0.00106 -0.00023 0.00586 0.00622 0.00000 22 3PX 0.00017 -0.00063 -0.00181 -0.00001 0.00000 23 3PY 0.00037 -0.00019 0.00164 0.00139 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 25 4XX -0.00013 0.00005 -0.00044 -0.00057 0.00000 26 4YY -0.00002 -0.00010 0.00005 -0.00038 0.00000 27 4ZZ -0.00020 0.00007 0.00022 -0.00031 0.00000 28 4XY 0.00002 -0.00009 -0.00043 0.00009 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 31 3 N 1S -0.00003 0.00000 0.00029 -0.00002 0.00000 32 2S -0.00018 0.00000 0.00142 -0.00097 0.00000 33 2PX 0.00003 0.00000 0.00128 -0.00097 0.00000 34 2PY 0.00000 -0.00012 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 36 3S -0.00002 0.00000 -0.00491 -0.00073 0.00000 37 3PX 0.00009 0.00000 0.00792 0.01068 0.00000 38 3PY 0.00000 0.00081 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00045 40 4XX 0.00001 0.00000 0.00119 0.00166 0.00000 41 4YY 0.00005 0.00000 0.00224 -0.00038 0.00000 42 4ZZ -0.00014 0.00000 0.00034 -0.00060 0.00000 43 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 Br 1S 0.00000 0.00000 0.16791 0.00140 0.00000 47 2S 0.00000 0.00000 -0.93929 -0.00856 0.00000 48 3S -0.00001 0.00000 0.86274 0.00968 0.00000 49 4S -0.00002 0.00000 1.24514 0.00980 0.00000 50 5S -0.00045 0.00000 0.30509 0.00097 0.00000 51 6S 0.00100 0.00000 0.22551 0.00672 0.00000 52 7PX 0.00000 0.00000 0.00376 -0.43144 -0.00015 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00019 54 7PZ 0.00000 0.00000 0.00000 0.00015 -0.43174 55 8PX -0.00001 0.00000 -0.00935 1.05858 0.00037 56 8PY 0.00000 0.00001 0.00000 0.00000 -0.00046 57 8PZ 0.00000 0.00000 0.00000 -0.00037 1.05972 58 9PX 0.00009 0.00000 0.00321 0.02987 0.00001 59 9PY 0.00000 -0.00009 0.00000 0.00000 -0.00001 60 9PZ 0.00000 0.00000 0.00000 -0.00001 0.02610 61 10PX -0.00033 0.00000 -0.00317 -0.00486 0.00000 62 10PY 0.00000 0.00027 0.00000 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00621 64 11XX 0.00000 0.00000 -0.43395 -0.00826 0.00000 65 11YY 0.00000 0.00000 -0.43787 -0.00304 0.00000 66 11ZZ 0.00002 0.00000 -0.43768 -0.00297 0.00000 67 11XY 0.00000 0.00002 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00338 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00011 0.00000 -0.12846 -0.00637 0.00000 71 12YY -0.00015 0.00000 -0.12667 -0.00290 0.00000 72 12ZZ -0.00027 0.00000 -0.12770 -0.00345 0.00000 73 12XY 0.00000 -0.00013 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00012 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.70252 -0.70188 -0.00002 0.00003 0.00000 77 2S 0.03553 -0.03623 0.00002 0.00020 0.00000 78 2PX 0.00014 -0.00018 -0.00036 -0.00030 0.00000 79 2PY 0.00000 -0.00009 0.00000 0.00011 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 81 3S -0.01108 0.02100 -0.00438 -0.00485 0.00000 82 3PX -0.00132 0.00273 -0.00155 -0.00189 0.00000 83 3PY 0.00110 0.00224 0.00063 0.00051 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 85 4XX -0.00655 0.00625 -0.00011 -0.00004 0.00000 86 4YY -0.00674 0.00604 0.00002 0.00010 0.00000 87 4ZZ -0.00635 0.00610 -0.00018 -0.00004 0.00000 88 4XY 0.00004 -0.00002 0.00001 0.00006 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 91 6 H 1S -0.00009 -0.00029 0.00014 0.00014 -0.00003 92 2S 0.00194 -0.00199 0.00005 0.00008 -0.00012 93 7 H 1S -0.00009 -0.00029 0.00014 0.00014 0.00003 94 2S 0.00194 -0.00199 0.00005 0.00008 0.00012 95 8 C 1S 0.70163 0.70277 -0.00002 0.00003 0.00000 96 2S 0.03549 0.03627 0.00002 0.00020 0.00000 97 2PX 0.00014 0.00018 -0.00036 -0.00030 0.00000 98 2PY 0.00000 -0.00009 0.00000 -0.00011 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 100 3S -0.01105 -0.02102 -0.00438 -0.00485 0.00000 101 3PX -0.00131 -0.00274 -0.00155 -0.00189 0.00000 102 3PY -0.00111 0.00224 -0.00063 -0.00051 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 104 4XX -0.00654 -0.00626 -0.00011 -0.00004 0.00000 105 4YY -0.00673 -0.00605 0.00002 0.00010 0.00000 106 4ZZ -0.00634 -0.00611 -0.00018 -0.00004 0.00000 107 4XY -0.00004 -0.00002 -0.00001 -0.00006 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 110 9 H 1S -0.00009 0.00029 0.00014 0.00014 -0.00003 111 2S 0.00194 0.00199 0.00005 0.00008 -0.00012 112 10 C 1S -0.00091 -0.00092 0.00013 0.00005 0.00000 113 2S -0.00033 -0.00031 0.00114 0.00020 0.00000 114 2PX 0.00016 0.00003 0.00018 0.00055 0.00000 115 2PY 0.00000 0.00003 -0.00031 -0.00042 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00013 117 3S 0.00338 0.00546 -0.00252 0.00175 0.00000 118 3PX -0.00255 -0.00385 -0.00813 -0.00654 0.00000 119 3PY -0.00093 -0.00093 -0.00548 -0.00549 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00029 121 4XX -0.00033 -0.00033 -0.00060 -0.00014 0.00000 122 4YY -0.00013 -0.00018 -0.00033 0.00023 0.00000 123 4ZZ -0.00015 -0.00014 0.00035 0.00019 0.00000 124 4XY -0.00008 -0.00010 0.00072 0.00002 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 11 O 1S -0.00005 -0.00001 -0.00006 -0.00017 0.00000 128 2S -0.00021 -0.00004 -0.00038 -0.00080 0.00000 129 2PX 0.00001 -0.00004 0.00044 0.00006 0.00000 130 2PY 0.00001 0.00000 -0.00001 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 132 3S 0.00106 0.00023 0.00586 0.00622 0.00000 133 3PX 0.00017 0.00063 -0.00181 -0.00001 0.00000 134 3PY -0.00037 -0.00019 -0.00164 -0.00139 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4XX -0.00013 -0.00005 -0.00044 -0.00057 0.00000 137 4YY -0.00002 0.00010 0.00005 -0.00038 0.00000 138 4ZZ -0.00020 -0.00007 0.00022 -0.00031 0.00000 139 4XY -0.00002 -0.00009 0.00043 -0.00009 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 142 12 H 1S -0.00009 0.00029 0.00014 0.00014 0.00003 143 2S 0.00194 0.00199 0.00005 0.00008 0.00012 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -6.56352 -2.69763 -2.69227 -2.69215 -2.67685 1 1 C 1S -0.00001 0.00002 0.00000 -0.00003 0.00000 2 2S 0.00005 0.00019 0.00000 -0.00024 0.00000 3 2PX 0.00007 0.00033 0.00000 0.00048 0.00000 4 2PY -0.00015 0.00005 0.00000 0.00011 0.00000 5 2PZ 0.00000 0.00000 -0.00008 0.00000 -0.00010 6 3S -0.00197 0.00015 0.00000 0.00228 0.00000 7 3PX -0.00464 -0.00086 0.00000 -0.00452 0.00000 8 3PY 0.00007 -0.00019 0.00000 0.00266 0.00000 9 3PZ 0.00000 0.00000 -0.00044 0.00000 0.00042 10 4XX -0.00013 0.00028 0.00000 0.00015 0.00000 11 4YY -0.00022 -0.00036 0.00000 0.00011 0.00000 12 4ZZ 0.00008 0.00016 0.00000 0.00004 0.00000 13 4XY -0.00015 0.00017 0.00000 0.00008 0.00000 14 4XZ 0.00000 0.00000 -0.00008 0.00000 -0.00001 15 4YZ 0.00000 0.00000 -0.00012 0.00000 -0.00001 16 2 O 1S 0.00001 0.00003 0.00000 -0.00006 0.00000 17 2S -0.00004 0.00013 0.00000 -0.00034 0.00000 18 2PX 0.00008 -0.00001 0.00000 0.00005 0.00000 19 2PY 0.00007 0.00009 0.00000 0.00003 0.00000 20 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 21 3S 0.00135 -0.00027 0.00000 0.00274 0.00000 22 3PX 0.00008 0.00001 0.00000 0.00026 0.00000 23 3PY 0.00054 0.00004 0.00000 0.00070 0.00000 24 3PZ 0.00000 0.00000 0.00017 0.00000 -0.00009 25 4XX -0.00004 0.00008 0.00000 -0.00017 0.00000 26 4YY 0.00014 0.00017 0.00000 -0.00004 0.00000 27 4ZZ 0.00019 0.00010 0.00000 -0.00006 0.00000 28 4XY -0.00002 -0.00006 0.00000 0.00013 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00001 30 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00002 31 3 N 1S 0.00000 -0.00087 0.00000 0.00000 0.00000 32 2S 0.00000 0.00141 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00258 0.00000 0.00000 0.00000 34 2PY 0.00039 0.00000 0.00000 -0.00041 0.00000 35 2PZ 0.00000 0.00000 -0.00062 0.00000 0.00000 36 3S 0.00000 -0.00530 0.00000 0.00000 0.00000 37 3PX 0.00000 -0.00276 0.00000 0.00000 0.00000 38 3PY -0.00451 0.00000 0.00000 0.00069 0.00000 39 3PZ 0.00000 0.00000 0.00176 0.00000 0.00000 40 4XX 0.00000 0.00329 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00003 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 43 4XY 0.00011 0.00000 0.00000 -0.00060 0.00000 44 4XZ 0.00000 0.00000 -0.00027 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00004 46 4 Br 1S 0.00000 -0.00073 0.00000 0.00000 0.00000 47 2S 0.00000 0.00470 0.00000 0.00000 0.00000 48 3S 0.00000 -0.00576 0.00000 0.00000 0.00000 49 4S 0.00000 -0.00721 0.00000 0.00000 0.00000 50 5S 0.00000 -0.00061 0.00000 0.00000 0.00000 51 6S 0.00000 0.01119 0.00000 0.00000 0.00000 52 7PX 0.00000 -0.00171 0.00000 0.00000 0.00000 53 7PY -0.43172 0.00000 0.00000 -0.00153 0.00000 54 7PZ -0.00019 0.00000 -0.00155 0.00000 0.00000 55 8PX 0.00000 0.00449 0.00000 0.00000 0.00000 56 8PY 1.05964 0.00000 0.00000 0.00401 0.00000 57 8PZ 0.00046 0.00000 0.00407 0.00000 0.00000 58 9PX 0.00000 -0.00064 0.00000 0.00000 0.00000 59 9PY 0.02650 0.00000 0.00000 -0.00073 0.00000 60 9PZ 0.00001 0.00000 -0.00103 0.00000 0.00000 61 10PX 0.00000 -0.00424 0.00000 0.00000 0.00000 62 10PY -0.00660 0.00000 0.00000 -0.00110 0.00000 63 10PZ 0.00000 0.00000 -0.00035 0.00000 0.00000 64 11XX 0.00000 0.99780 0.00059 0.00000 0.00000 65 11YY 0.00000 -0.49096 0.00000 0.00000 -0.00021 66 11ZZ 0.00000 -0.49918 -0.00059 0.00000 0.00021 67 11XY -0.00338 0.00000 -0.00049 0.99554 0.00034 68 11XZ 0.00000 -0.00059 0.99559 0.00049 0.00000 69 11YZ 0.00000 0.00000 0.00000 -0.00034 0.99581 70 12XX 0.00000 0.02094 0.00001 0.00000 0.00000 71 12YY 0.00000 -0.01376 0.00000 0.00000 0.00000 72 12ZZ 0.00000 -0.01405 -0.00001 0.00000 0.00000 73 12XY -0.00002 0.00000 -0.00001 0.02200 0.00001 74 12XZ 0.00000 -0.00001 0.02167 0.00001 0.00000 75 12YZ 0.00000 0.00000 0.00000 -0.00001 0.02051 76 5 C 1S 0.00005 0.00004 0.00000 0.00010 0.00000 77 2S 0.00024 0.00018 0.00000 0.00056 0.00000 78 2PX -0.00005 0.00001 0.00000 -0.00012 0.00000 79 2PY -0.00005 0.00003 0.00000 -0.00004 0.00000 80 2PZ 0.00000 0.00000 0.00005 0.00000 0.00006 81 3S -0.00290 -0.00109 0.00000 -0.00587 0.00000 82 3PX -0.00150 -0.00040 0.00000 -0.00249 0.00000 83 3PY 0.00090 0.00022 0.00000 -0.00024 0.00000 84 3PZ 0.00000 0.00000 -0.00011 0.00000 -0.00055 85 4XX -0.00002 0.00002 0.00000 -0.00006 0.00000 86 4YY 0.00007 0.00004 0.00000 0.00007 0.00000 87 4ZZ 0.00005 0.00007 0.00000 0.00012 0.00000 88 4XY 0.00003 0.00005 0.00000 0.00001 0.00000 89 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00009 0.00003 0.00000 0.00015 -0.00006 92 2S 0.00011 0.00009 -0.00013 0.00005 -0.00018 93 7 H 1S 0.00009 0.00003 0.00000 0.00015 0.00006 94 2S 0.00011 0.00009 0.00013 0.00005 0.00018 95 8 C 1S -0.00005 0.00004 0.00000 -0.00010 0.00000 96 2S -0.00024 0.00018 0.00000 -0.00056 0.00000 97 2PX 0.00005 0.00001 0.00000 0.00012 0.00000 98 2PY -0.00005 -0.00003 0.00000 -0.00004 0.00000 99 2PZ 0.00000 0.00000 0.00005 0.00000 -0.00006 100 3S 0.00290 -0.00109 0.00000 0.00587 0.00000 101 3PX 0.00150 -0.00040 0.00000 0.00249 0.00000 102 3PY 0.00090 -0.00022 0.00000 -0.00024 0.00000 103 3PZ 0.00000 0.00000 -0.00011 0.00000 0.00055 104 4XX 0.00002 0.00002 0.00000 0.00006 0.00000 105 4YY -0.00007 0.00004 0.00000 -0.00007 0.00000 106 4ZZ -0.00005 0.00007 0.00000 -0.00012 0.00000 107 4XY 0.00003 -0.00005 0.00000 0.00001 0.00000 108 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S -0.00009 0.00003 0.00000 -0.00015 0.00006 111 2S -0.00011 0.00009 -0.00013 -0.00005 0.00018 112 10 C 1S 0.00001 0.00002 0.00000 0.00003 0.00000 113 2S -0.00005 0.00019 0.00000 0.00024 0.00000 114 2PX -0.00007 0.00033 0.00000 -0.00048 0.00000 115 2PY -0.00015 -0.00005 0.00000 0.00011 0.00000 116 2PZ 0.00000 0.00000 -0.00008 0.00000 0.00010 117 3S 0.00197 0.00015 0.00000 -0.00228 0.00000 118 3PX 0.00464 -0.00086 0.00000 0.00452 0.00000 119 3PY 0.00007 0.00019 0.00000 0.00266 0.00000 120 3PZ 0.00000 0.00000 -0.00044 0.00000 -0.00042 121 4XX 0.00013 0.00028 0.00000 -0.00015 0.00000 122 4YY 0.00022 -0.00036 0.00000 -0.00011 0.00000 123 4ZZ -0.00008 0.00016 0.00000 -0.00004 0.00000 124 4XY -0.00015 -0.00017 0.00000 0.00008 0.00000 125 4XZ 0.00000 0.00000 -0.00008 0.00000 0.00001 126 4YZ 0.00000 0.00000 0.00012 0.00000 -0.00001 127 11 O 1S -0.00001 0.00003 0.00000 0.00006 0.00000 128 2S 0.00004 0.00013 0.00000 0.00034 0.00000 129 2PX -0.00008 -0.00001 0.00000 -0.00005 0.00000 130 2PY 0.00007 -0.00009 0.00000 0.00003 0.00000 131 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 132 3S -0.00135 -0.00027 0.00000 -0.00274 0.00000 133 3PX -0.00008 0.00001 0.00000 -0.00026 0.00000 134 3PY 0.00054 -0.00004 0.00000 0.00070 0.00000 135 3PZ 0.00000 0.00000 0.00017 0.00000 0.00009 136 4XX 0.00004 0.00008 0.00000 0.00017 0.00000 137 4YY -0.00014 0.00017 0.00000 0.00004 0.00000 138 4ZZ -0.00019 0.00010 0.00000 0.00006 0.00000 139 4XY -0.00002 0.00006 0.00000 0.00013 0.00000 140 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 141 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 142 12 H 1S -0.00009 0.00003 0.00000 -0.00015 -0.00006 143 2S -0.00011 0.00009 0.00013 -0.00005 -0.00018 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -2.67684 -1.08319 -1.06502 -0.97251 -0.84048 1 1 C 1S 0.00001 -0.09807 0.08817 -0.02036 -0.03457 2 2S 0.00003 0.19448 -0.16758 0.04190 0.07023 3 2PX 0.00015 0.05792 -0.05537 0.00096 -0.09490 4 2PY -0.00003 -0.06174 0.12156 0.18737 0.04773 5 2PZ 0.00000 -0.00005 0.00005 0.00003 0.00002 6 3S 0.00027 0.04175 -0.04453 -0.00705 0.03740 7 3PX -0.00147 -0.02547 0.03514 -0.01903 -0.00879 8 3PY 0.00063 0.01491 -0.05260 -0.01330 0.01353 9 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 10 4XX 0.00004 -0.00855 0.01026 0.00504 0.00257 11 4YY 0.00000 0.01208 -0.00890 0.00143 -0.00081 12 4ZZ 0.00004 -0.01586 0.01605 -0.00092 -0.00340 13 4XY -0.00002 -0.00708 0.01207 0.01688 -0.00597 14 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 15 4YZ 0.00000 0.00001 -0.00001 -0.00001 0.00000 16 2 O 1S 0.00001 -0.11583 0.13719 0.08233 0.01505 17 2S -0.00001 0.24880 -0.29017 -0.18214 -0.03448 18 2PX 0.00006 -0.03614 0.04367 0.02993 -0.01438 19 2PY 0.00005 0.09781 -0.10993 -0.04765 -0.00945 20 2PZ 0.00000 0.00004 -0.00004 -0.00003 0.00000 21 3S 0.00046 0.24107 -0.31378 -0.16602 -0.02901 22 3PX -0.00003 -0.00939 0.01666 0.01402 -0.00886 23 3PY 0.00007 0.03982 -0.04748 -0.00733 -0.00029 24 3PZ 0.00000 0.00001 -0.00002 -0.00001 0.00000 25 4XX 0.00006 -0.00623 0.00827 0.00079 0.00118 26 4YY 0.00005 0.00600 -0.00402 0.00007 -0.00125 27 4ZZ 0.00010 -0.00544 0.00793 0.00223 0.00022 28 4XY 0.00003 -0.00488 0.00640 0.00390 -0.00178 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00001 -0.00001 0.00000 0.00000 31 3 N 1S -0.00005 -0.08337 0.00000 -0.15909 0.03919 32 2S -0.00017 0.17022 0.00001 0.32840 -0.08501 33 2PX -0.00011 -0.02856 0.00000 -0.04015 -0.13699 34 2PY 0.00000 0.00000 0.05285 0.00000 0.00000 35 2PZ 0.00000 0.00001 0.00001 0.00002 0.00004 36 3S 0.00087 0.16984 0.00001 0.38189 -0.10420 37 3PX 0.00073 -0.01133 0.00000 -0.02715 -0.05955 38 3PY 0.00000 0.00000 0.03468 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00001 0.00002 40 4XX -0.00017 0.00247 0.00000 0.00800 -0.00317 41 4YY -0.00009 0.00980 0.00000 -0.00489 0.00100 42 4ZZ -0.00010 -0.00908 0.00000 -0.01580 0.00202 43 4XY 0.00000 0.00000 -0.00544 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 Br 1S 0.00001 -0.00449 0.00000 -0.01255 0.02841 47 2S -0.00008 0.02890 0.00000 0.08103 -0.18383 48 3S 0.00018 -0.03305 0.00000 -0.09316 0.21195 49 4S 0.00002 -0.05859 0.00000 -0.16568 0.37992 50 5S -0.00052 0.04725 0.00000 0.14944 -0.33012 51 6S 0.00130 0.01770 0.00000 0.03122 -0.14809 52 7PX 0.00002 -0.00582 0.00000 -0.01285 0.01346 53 7PY 0.00000 0.00000 0.00089 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX -0.00007 0.01756 0.00000 0.03888 -0.04095 56 8PY 0.00000 0.00000 -0.00266 0.00000 0.00000 57 8PZ 0.00000 -0.00001 0.00000 -0.00001 0.00001 58 9PX 0.00028 -0.02677 0.00000 -0.06294 0.06986 59 9PY 0.00000 0.00000 0.00299 0.00000 0.00000 60 9PZ 0.00000 0.00001 0.00000 0.00002 -0.00002 61 10PX -0.00015 -0.00705 0.00000 -0.00851 0.01296 62 10PY 0.00000 0.00000 0.00520 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.00486 0.00728 0.00000 0.02621 -0.08081 65 11YY 0.86466 0.01826 0.00000 0.05020 -0.10303 66 11ZZ -0.86010 0.01925 0.00000 0.05006 -0.10328 67 11XY 0.00000 0.00000 0.00189 0.00000 0.00000 68 11XZ -0.00034 0.00000 0.00000 0.00001 -0.00001 69 11YZ 0.00025 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00062 0.01540 0.00000 0.04129 -0.06107 71 12YY 0.01743 0.00368 0.00000 0.01133 -0.02543 72 12ZZ -0.01819 0.00023 0.00000 0.01094 -0.02458 73 12XY 0.00000 0.00000 -0.00298 0.00000 0.00000 74 12XZ -0.00001 -0.00001 0.00000 -0.00001 0.00001 75 12YZ 0.00001 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00003 -0.01986 0.00980 -0.02704 -0.10929 77 2S 0.00016 0.03730 -0.01736 0.04987 0.20671 78 2PX -0.00004 0.02347 -0.01286 0.02434 0.02940 79 2PY 0.00003 -0.00039 0.01117 0.01934 0.04087 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 81 3S -0.00132 0.00837 0.02222 0.02990 0.17471 82 3PX -0.00056 -0.00343 0.00472 0.00620 0.00820 83 3PY 0.00017 -0.00183 0.01349 0.01257 0.00502 84 3PZ 0.00000 0.00000 0.00002 -0.00001 0.00000 85 4XX -0.00003 0.00458 -0.00385 0.00216 -0.00127 86 4YY 0.00004 0.00067 0.00036 -0.00050 0.00285 87 4ZZ 0.00004 -0.00089 0.00069 -0.00214 -0.00251 88 4XY 0.00001 -0.00203 0.00279 0.00371 0.00289 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 6 H 1S 0.00004 0.00668 -0.00442 0.00872 0.05479 92 2S 0.00004 -0.00077 -0.00030 0.00005 0.00595 93 7 H 1S 0.00004 0.00668 -0.00442 0.00872 0.05478 94 2S 0.00004 -0.00077 -0.00031 0.00005 0.00595 95 8 C 1S 0.00003 -0.01986 -0.00980 -0.02704 -0.10929 96 2S 0.00016 0.03730 0.01736 0.04987 0.20671 97 2PX -0.00004 0.02347 0.01286 0.02434 0.02940 98 2PY -0.00003 0.00039 0.01117 -0.01934 -0.04087 99 2PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00002 100 3S -0.00132 0.00837 -0.02222 0.02990 0.17471 101 3PX -0.00056 -0.00343 -0.00472 0.00620 0.00820 102 3PY -0.00017 0.00183 0.01349 -0.01257 -0.00502 103 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 104 4XX -0.00003 0.00458 0.00385 0.00216 -0.00127 105 4YY 0.00004 0.00067 -0.00036 -0.00050 0.00285 106 4ZZ 0.00004 -0.00089 -0.00069 -0.00214 -0.00251 107 4XY -0.00001 0.00203 0.00279 -0.00371 -0.00289 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00004 0.00668 0.00442 0.00872 0.05478 111 2S 0.00004 -0.00077 0.00031 0.00006 0.00595 112 10 C 1S 0.00001 -0.09807 -0.08817 -0.02036 -0.03457 113 2S 0.00003 0.19447 0.16759 0.04190 0.07023 114 2PX 0.00015 0.05791 0.05537 0.00096 -0.09490 115 2PY 0.00003 0.06173 0.12156 -0.18737 -0.04773 116 2PZ 0.00000 -0.00002 -0.00001 -0.00001 0.00002 117 3S 0.00027 0.04174 0.04453 -0.00705 0.03740 118 3PX -0.00147 -0.02547 -0.03514 -0.01903 -0.00879 119 3PY -0.00063 -0.01491 -0.05260 0.01330 -0.01353 120 3PZ 0.00000 0.00001 0.00001 0.00001 0.00000 121 4XX 0.00004 -0.00855 -0.01026 0.00504 0.00257 122 4YY 0.00000 0.01208 0.00890 0.00143 -0.00081 123 4ZZ 0.00004 -0.01586 -0.01605 -0.00092 -0.00340 124 4XY 0.00002 0.00707 0.01207 -0.01688 0.00597 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 11 O 1S 0.00001 -0.11582 -0.13719 0.08233 0.01505 128 2S -0.00001 0.24878 0.29019 -0.18214 -0.03448 129 2PX 0.00006 -0.03614 -0.04367 0.02993 -0.01438 130 2PY -0.00005 -0.09780 -0.10994 0.04765 0.00945 131 2PZ 0.00000 0.00001 0.00001 -0.00001 0.00000 132 3S 0.00046 0.24105 0.31380 -0.16603 -0.02901 133 3PX -0.00003 -0.00938 -0.01666 0.01402 -0.00886 134 3PY -0.00007 -0.03982 -0.04749 0.00733 0.00029 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00006 -0.00623 -0.00827 0.00079 0.00118 137 4YY 0.00005 0.00600 0.00402 0.00007 -0.00125 138 4ZZ 0.00010 -0.00544 -0.00793 0.00224 0.00022 139 4XY -0.00003 0.00488 0.00640 -0.00390 0.00178 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00004 0.00668 0.00442 0.00872 0.05479 143 2S 0.00004 -0.00076 0.00030 0.00005 0.00595 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.76497 -0.71583 -0.63640 -0.56758 -0.52106 1 1 C 1S -0.01892 0.08241 0.05898 0.05915 -0.00002 2 2S 0.04258 -0.17826 -0.13556 -0.13036 0.00005 3 2PX 0.07987 0.08824 -0.17072 0.13423 -0.00002 4 2PY 0.07004 -0.12268 -0.15391 -0.04412 -0.00005 5 2PZ -0.00001 -0.00001 0.00001 -0.00004 0.17729 6 3S 0.00877 -0.12285 -0.07909 -0.10225 0.00007 7 3PX -0.00851 0.02869 -0.00723 0.02709 -0.00002 8 3PY 0.00811 -0.02048 -0.02031 -0.02828 0.00001 9 3PZ 0.00001 -0.00001 -0.00001 -0.00001 0.07308 10 4XX -0.00885 -0.00863 0.00162 0.00903 0.00000 11 4YY 0.00777 0.01135 0.00444 -0.00099 0.00000 12 4ZZ -0.00285 0.00653 0.00649 0.00505 -0.00001 13 4XY 0.00866 -0.00621 -0.01265 0.00595 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00093 15 4YZ 0.00000 0.00001 0.00000 0.00000 0.00455 16 2 O 1S 0.00376 -0.05278 -0.03450 -0.01717 0.00001 17 2S -0.01011 0.11844 0.07781 0.04260 -0.00002 18 2PX 0.01495 0.01782 -0.05795 0.05944 -0.00001 19 2PY 0.00954 -0.01441 -0.06456 -0.01358 -0.00002 20 2PZ 0.00000 0.00000 0.00000 -0.00002 0.10555 21 3S 0.00115 0.13974 0.09877 0.04054 -0.00001 22 3PX 0.00580 0.00776 -0.02959 0.03429 -0.00001 23 3PY 0.01007 -0.01162 -0.03629 -0.01318 -0.00001 24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.05430 25 4XX -0.00297 -0.00287 0.00373 -0.00181 0.00000 26 4YY 0.00246 -0.00393 -0.00988 0.00056 -0.00001 27 4ZZ -0.00051 -0.00055 0.00037 0.00163 0.00000 28 4XY 0.00153 0.00278 -0.00306 0.00520 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00366 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00885 31 3 N 1S -0.06486 0.00000 0.00000 -0.06423 0.00000 32 2S 0.14164 0.00000 0.00000 0.14727 0.00000 33 2PX -0.14320 0.00000 0.00000 0.21713 0.00007 34 2PY 0.00000 0.17177 0.36961 0.00000 0.00003 35 2PZ 0.00005 0.00002 0.00002 -0.00007 0.19267 36 3S 0.18322 0.00000 0.00000 0.22664 0.00000 37 3PX -0.05763 0.00000 0.00000 0.13076 0.00005 38 3PY 0.00000 0.07370 0.18300 0.00000 0.00001 39 3PZ 0.00002 0.00001 0.00001 -0.00004 0.11586 40 4XX -0.00982 0.00000 0.00000 -0.00358 0.00000 41 4YY 0.00459 0.00000 0.00000 0.00089 0.00000 42 4ZZ -0.00495 0.00000 0.00000 -0.00106 0.00000 43 4XY 0.00000 -0.01213 -0.01023 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00740 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 46 4 Br 1S 0.03900 0.00000 0.00000 0.01870 0.00000 47 2S -0.25305 0.00000 0.00000 -0.12245 0.00000 48 3S 0.29294 0.00000 0.00000 0.14390 0.00000 49 4S 0.52529 0.00000 0.00000 0.25584 0.00001 50 5S -0.45360 0.00000 0.00000 -0.20686 -0.00001 51 6S -0.25883 0.00000 0.00000 -0.22609 -0.00001 52 7PX 0.00213 0.00000 0.00000 -0.03921 0.00000 53 7PY 0.00000 0.00224 0.00910 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00001 0.00846 55 8PX -0.00665 0.00000 0.00000 0.11998 0.00000 56 8PY 0.00000 -0.00683 -0.02780 0.00000 -0.00001 57 8PZ 0.00000 0.00000 0.00000 -0.00004 -0.02592 58 9PX 0.01680 0.00000 0.00000 -0.20706 0.00001 59 9PY 0.00000 0.01206 0.04741 0.00000 0.00001 60 9PZ -0.00001 0.00000 0.00000 0.00007 0.04510 61 10PX -0.00032 0.00000 0.00000 -0.08812 0.00001 62 10PY 0.00000 0.00032 0.02240 0.00000 0.00001 63 10PZ 0.00000 0.00000 0.00000 0.00003 0.02739 64 11XX -0.12725 0.00000 0.00000 -0.08364 0.00000 65 11YY -0.13510 0.00000 0.00000 -0.05620 0.00000 66 11ZZ -0.13453 0.00000 0.00000 -0.05514 -0.00001 67 11XY 0.00000 0.00301 0.00971 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00001 0.00610 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.06119 0.00000 0.00000 0.01248 -0.00001 71 12YY -0.03759 0.00000 0.00000 -0.02427 0.00000 72 12ZZ -0.04000 0.00000 0.00000 -0.02843 0.00000 73 12XY 0.00000 -0.00305 -0.01606 0.00000 0.00000 74 12XZ 0.00001 0.00000 0.00000 -0.00002 -0.01097 75 12YZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 5 C 1S 0.08756 0.10522 -0.06451 -0.03317 0.00000 77 2S -0.16862 -0.20663 0.12959 0.06818 0.00000 78 2PX 0.02764 -0.04727 -0.04049 -0.20418 0.00003 79 2PY -0.02678 0.09653 -0.07641 0.02346 -0.00008 80 2PZ -0.00001 0.00003 -0.00002 0.00001 0.25463 81 3S -0.16226 -0.21294 0.14089 0.06338 -0.00004 82 3PX 0.00286 -0.00575 -0.00410 -0.07655 0.00000 83 3PY -0.00112 0.01341 -0.04200 0.01404 -0.00005 84 3PZ 0.00000 0.00000 -0.00001 0.00000 0.12061 85 4XX 0.00578 -0.00577 -0.00448 -0.01141 0.00000 86 4YY -0.00379 0.01318 -0.00535 0.00400 0.00000 87 4ZZ -0.00126 -0.00295 0.00553 0.00864 0.00000 88 4XY -0.00116 -0.00016 0.00243 0.00122 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00356 90 4YZ 0.00000 0.00001 0.00000 0.00000 -0.00370 91 6 H 1S -0.05789 -0.07977 0.07174 0.07148 -0.11183 92 2S -0.01313 -0.01930 0.02817 0.04129 -0.06572 93 7 H 1S -0.05789 -0.07977 0.07175 0.07149 0.11180 94 2S -0.01313 -0.01930 0.02817 0.04129 0.06570 95 8 C 1S 0.08756 -0.10522 0.06451 -0.03317 -0.00001 96 2S -0.16862 0.20663 -0.12958 0.06818 0.00001 97 2PX 0.02764 0.04727 0.04049 -0.20418 0.00001 98 2PY 0.02678 0.09653 -0.07641 -0.02346 -0.00006 99 2PZ 0.00000 0.00002 -0.00004 0.00003 0.25463 100 3S -0.16226 0.21295 -0.14089 0.06338 0.00003 101 3PX 0.00286 0.00574 0.00410 -0.07655 0.00002 102 3PY 0.00112 0.01341 -0.04200 -0.01404 -0.00004 103 3PZ 0.00000 0.00000 -0.00002 0.00001 0.12061 104 4XX 0.00578 0.00577 0.00448 -0.01141 -0.00001 105 4YY -0.00379 -0.01318 0.00535 0.00400 0.00000 106 4ZZ -0.00126 0.00295 -0.00553 0.00864 0.00001 107 4XY 0.00116 -0.00016 0.00243 -0.00122 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00356 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00370 110 9 H 1S -0.05789 0.07977 -0.07174 0.07150 -0.11178 111 2S -0.01313 0.01930 -0.02818 0.04130 -0.06569 112 10 C 1S -0.01892 -0.08241 -0.05898 0.05915 0.00001 113 2S 0.04258 0.17826 0.13556 -0.13036 -0.00003 114 2PX 0.07987 -0.08824 0.17072 0.13423 0.00012 115 2PY -0.07004 -0.12268 -0.15390 0.04412 -0.00003 116 2PZ -0.00003 0.00002 -0.00007 -0.00004 0.17729 117 3S 0.00877 0.12285 0.07909 -0.10225 -0.00003 118 3PX -0.00851 -0.02869 0.00723 0.02709 0.00005 119 3PY -0.00811 -0.02048 -0.02031 0.02828 -0.00001 120 3PZ 0.00000 0.00001 0.00000 -0.00001 0.07308 121 4XX -0.00885 0.00863 -0.00162 0.00903 0.00000 122 4YY 0.00777 -0.01135 -0.00444 -0.00099 0.00000 123 4ZZ -0.00285 -0.00653 -0.00649 0.00505 0.00000 124 4XY -0.00866 -0.00621 -0.01265 -0.00595 0.00000 125 4XZ 0.00000 -0.00001 0.00000 0.00000 -0.00093 126 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00455 127 11 O 1S 0.00376 0.05278 0.03450 -0.01717 -0.00001 128 2S -0.01011 -0.11844 -0.07781 0.04260 0.00002 129 2PX 0.01495 -0.01782 0.05795 0.05944 0.00008 130 2PY -0.00954 -0.01441 -0.06456 0.01358 0.00000 131 2PZ 0.00000 0.00000 -0.00002 -0.00002 0.10555 132 3S 0.00115 -0.13974 -0.09877 0.04054 0.00003 133 3PX 0.00580 -0.00776 0.02959 0.03429 0.00004 134 3PY -0.01007 -0.01162 -0.03629 0.01318 0.00000 135 3PZ 0.00000 0.00000 -0.00001 -0.00001 0.05430 136 4XX -0.00297 0.00287 -0.00373 -0.00181 0.00000 137 4YY 0.00246 0.00393 0.00988 0.00056 0.00000 138 4ZZ -0.00051 0.00055 -0.00037 0.00163 0.00000 139 4XY -0.00153 0.00278 -0.00306 -0.00520 -0.00001 140 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00366 141 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00885 142 12 H 1S -0.05789 0.07978 -0.07174 0.07147 0.11184 143 2S -0.01313 0.01930 -0.02817 0.04128 0.06573 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.48902 -0.47216 -0.44197 -0.43983 -0.43625 1 1 C 1S 0.05253 -0.05927 -0.02176 0.00005 0.00000 2 2S -0.12704 0.13625 0.05379 -0.00012 -0.00001 3 2PX 0.04556 -0.14754 0.23140 -0.00054 -0.00008 4 2PY 0.16685 -0.13954 -0.03200 -0.00009 -0.00004 5 2PZ 0.00003 -0.00005 0.00059 0.17169 0.21929 6 3S -0.12314 0.12116 0.06494 -0.00016 -0.00004 7 3PX 0.02581 -0.07971 0.05359 -0.00015 -0.00001 8 3PY 0.02386 0.01322 0.04203 -0.00012 -0.00007 9 3PZ 0.00001 0.00000 0.00031 0.08669 0.11223 10 4XX 0.00015 -0.01282 -0.00738 0.00002 0.00001 11 4YY 0.01332 -0.00198 0.00455 -0.00001 0.00000 12 4ZZ 0.00320 -0.00457 -0.00464 0.00000 -0.00001 13 4XY -0.00375 -0.00554 -0.00312 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00004 0.01539 -0.00110 15 4YZ 0.00000 0.00000 0.00000 0.00280 -0.00936 16 2 O 1S -0.06960 0.04766 0.03178 -0.00006 -0.00001 17 2S 0.14668 -0.10634 -0.06789 0.00011 0.00003 18 2PX 0.15978 -0.20725 0.06102 -0.00022 0.00003 19 2PY -0.21750 0.15613 0.23832 -0.00054 -0.00018 20 2PZ -0.00010 0.00007 0.00066 0.15760 0.21901 21 3S 0.28627 -0.16704 -0.12577 0.00024 0.00006 22 3PX 0.08079 -0.11394 0.03999 -0.00014 0.00002 23 3PY -0.10258 0.08577 0.13041 -0.00029 -0.00010 24 3PZ -0.00005 0.00004 0.00038 0.09116 0.12852 25 4XX -0.00858 0.00644 -0.00621 0.00002 0.00000 26 4YY -0.01676 0.00805 0.01803 -0.00005 -0.00002 27 4ZZ -0.00042 -0.00208 -0.00135 0.00001 0.00001 28 4XY 0.01229 -0.01470 0.00272 -0.00001 0.00000 29 4XZ 0.00001 -0.00001 -0.00001 -0.00359 -0.00635 30 4YZ -0.00001 0.00000 0.00005 0.01155 0.01475 31 3 N 1S -0.00018 0.00000 0.01708 -0.00005 -0.00001 32 2S 0.00158 0.00000 -0.02848 0.00008 0.00001 33 2PX -0.17076 0.00000 -0.23984 0.00078 0.00019 34 2PY 0.00000 0.15945 0.00000 0.00004 0.00000 35 2PZ 0.00007 -0.00011 0.00103 0.32731 -0.00001 36 3S -0.00437 0.00000 -0.12840 0.00038 0.00010 37 3PX -0.12234 0.00000 -0.09245 0.00032 0.00006 38 3PY 0.00000 0.07266 0.00000 0.00000 -0.00002 39 3PZ 0.00005 -0.00007 0.00065 0.21498 0.00000 40 4XX -0.00136 0.00000 -0.01796 0.00005 0.00001 41 4YY -0.00505 0.00000 0.01538 -0.00005 -0.00001 42 4ZZ -0.00083 0.00000 0.00187 0.00000 0.00000 43 4XY 0.00000 0.00627 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00305 0.00000 45 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.01107 46 4 Br 1S -0.00543 0.00000 -0.00687 0.00002 0.00000 47 2S 0.03543 0.00000 0.04520 -0.00012 -0.00003 48 3S -0.04144 0.00000 -0.05358 0.00015 0.00004 49 4S -0.07483 0.00000 -0.09479 0.00026 0.00007 50 5S 0.02890 0.00000 0.05027 -0.00014 -0.00003 51 6S 0.15370 0.00000 0.15388 -0.00043 -0.00011 52 7PX 0.02511 0.00000 0.05046 -0.00013 -0.00004 53 7PY 0.00000 0.01324 0.00000 0.00000 0.00000 54 7PZ -0.00001 -0.00001 0.00006 0.02572 0.00000 55 8PX -0.07707 0.00000 -0.15514 0.00041 0.00012 56 8PY 0.00000 -0.04059 0.00000 0.00000 0.00000 57 8PZ 0.00002 0.00002 -0.00017 -0.07901 0.00000 58 9PX 0.13899 0.00000 0.28404 -0.00076 -0.00022 59 9PY 0.00000 0.06964 0.00000 0.00000 -0.00001 60 9PZ -0.00004 -0.00003 0.00030 0.13992 0.00000 61 10PX 0.04813 0.00000 0.15524 -0.00041 -0.00012 62 10PY 0.00000 0.06009 0.00000 0.00000 -0.00001 63 10PZ -0.00002 -0.00002 0.00023 0.09965 0.00000 64 11XX 0.02834 0.00000 0.04061 -0.00011 -0.00003 65 11YY 0.01306 0.00000 0.01490 -0.00004 -0.00001 66 11ZZ 0.01440 0.00000 0.01680 -0.00005 -0.00001 67 11XY 0.00000 0.00705 0.00000 0.00000 0.00000 68 11XZ -0.00001 0.00000 0.00003 0.01212 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00124 70 12XX -0.02228 0.00000 -0.04189 0.00011 0.00003 71 12YY -0.00045 0.00000 0.01163 -0.00003 -0.00001 72 12ZZ -0.00608 0.00000 0.00630 0.00000 0.00000 73 12XY 0.00000 -0.01783 0.00000 0.00000 0.00000 74 12XZ 0.00001 0.00001 -0.00005 -0.02527 0.00000 75 12YZ 0.00000 0.00001 0.00000 0.00000 -0.00410 76 5 C 1S -0.00892 0.03324 0.00304 -0.00001 -0.00001 77 2S 0.01798 -0.06642 -0.00329 0.00001 0.00002 78 2PX -0.02117 0.16831 -0.16938 0.00038 0.00009 79 2PY 0.18831 0.03262 0.05327 -0.00015 0.00000 80 2PZ 0.00004 0.00001 -0.00041 -0.19754 0.22845 81 3S 0.02578 -0.12064 -0.03926 0.00007 0.00005 82 3PX 0.00043 0.06760 -0.09588 0.00020 0.00006 83 3PY 0.07899 0.00251 0.02736 -0.00009 0.00000 84 3PZ 0.00001 -0.00001 -0.00019 -0.09334 0.11279 85 4XX -0.00464 0.00753 -0.00533 0.00001 0.00000 86 4YY 0.00448 0.00391 0.00197 -0.00001 0.00001 87 4ZZ -0.00480 -0.00956 0.00500 -0.00001 -0.00002 88 4XY 0.00601 -0.01355 -0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00003 0.01305 -0.00334 90 4YZ 0.00000 0.00001 0.00000 0.00221 -0.01698 91 6 H 1S -0.02869 -0.08727 0.03258 0.10271 -0.12030 92 2S -0.01778 -0.05781 0.02405 0.08047 -0.09598 93 7 H 1S -0.02870 -0.08728 0.03214 -0.10280 0.12021 94 2S -0.01779 -0.05781 0.02370 -0.08056 0.09591 95 8 C 1S -0.00891 -0.03324 0.00304 -0.00001 0.00000 96 2S 0.01797 0.06642 -0.00329 0.00000 0.00001 97 2PX -0.02117 -0.16831 -0.16936 0.00052 0.00010 98 2PY -0.18831 0.03261 -0.05327 0.00024 -0.00001 99 2PZ -0.00002 0.00003 -0.00070 -0.19754 -0.22844 100 3S 0.02578 0.12064 -0.03926 0.00016 0.00002 101 3PX 0.00043 -0.06760 -0.09587 0.00032 0.00006 102 3PY -0.07899 0.00250 -0.02736 0.00010 0.00000 103 3PZ 0.00000 0.00001 -0.00034 -0.09334 -0.11278 104 4XX -0.00464 -0.00753 -0.00533 0.00003 0.00001 105 4YY 0.00448 -0.00391 0.00197 -0.00001 0.00001 106 4ZZ -0.00480 0.00956 0.00500 -0.00003 -0.00002 107 4XY -0.00601 -0.01355 0.00005 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00004 0.01305 0.00334 109 4YZ 0.00001 0.00000 -0.00002 -0.00221 -0.01698 110 9 H 1S -0.02871 0.08729 0.03274 0.10264 0.12018 111 2S -0.01779 0.05782 0.02416 0.08043 0.09589 112 10 C 1S 0.05253 0.05927 -0.02177 0.00007 0.00001 113 2S -0.12704 -0.13626 0.05379 -0.00017 -0.00002 114 2PX 0.04555 0.14755 0.23138 -0.00073 -0.00026 115 2PY -0.16684 -0.13955 0.03198 -0.00028 0.00000 116 2PZ -0.00003 -0.00015 0.00029 0.17169 -0.21930 117 3S -0.12313 -0.12116 0.06495 -0.00019 -0.00003 118 3PX 0.02581 0.07971 0.05359 -0.00012 -0.00008 119 3PY -0.02386 0.01322 -0.04202 0.00014 0.00004 120 3PZ -0.00001 -0.00007 0.00016 0.08668 -0.11223 121 4XX 0.00015 0.01282 -0.00738 0.00004 0.00000 122 4YY 0.01332 0.00198 0.00455 -0.00001 0.00000 123 4ZZ 0.00320 0.00457 -0.00464 0.00001 0.00000 124 4XY 0.00375 -0.00554 0.00311 -0.00002 0.00000 125 4XZ 0.00000 -0.00001 0.00005 0.01539 0.00110 126 4YZ 0.00000 0.00000 -0.00001 -0.00280 -0.00936 127 11 O 1S -0.06960 -0.04766 0.03178 -0.00013 -0.00002 128 2S 0.14668 0.10634 -0.06789 0.00029 0.00003 129 2PX 0.15977 0.20726 0.06102 -0.00007 -0.00015 130 2PY 0.21750 0.15614 -0.23829 0.00096 0.00016 131 2PZ -0.00005 -0.00013 0.00029 0.15760 -0.21901 132 3S 0.28626 0.16705 -0.12575 0.00052 0.00007 133 3PX 0.08078 0.11394 0.03999 -0.00006 -0.00009 134 3PY 0.10258 0.08578 -0.13039 0.00053 0.00009 135 3PZ -0.00002 -0.00008 0.00017 0.09116 -0.12852 136 4XX -0.00858 -0.00644 -0.00621 0.00002 0.00001 137 4YY -0.01676 -0.00805 0.01803 -0.00007 -0.00001 138 4ZZ -0.00042 0.00208 -0.00135 0.00001 0.00000 139 4XY -0.01229 -0.01470 -0.00272 0.00000 0.00001 140 4XZ 0.00000 0.00000 0.00000 -0.00359 0.00635 141 4YZ 0.00000 0.00001 -0.00002 -0.01155 0.01475 142 12 H 1S -0.02869 0.08725 0.03197 -0.10288 -0.12033 143 2S -0.01778 0.05779 0.02358 -0.08060 -0.09600 36 37 38 39 40 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.43044 -0.42175 -0.36487 -0.34139 -0.30936 1 1 C 1S 0.00757 -0.00721 0.00000 0.00000 -0.00912 2 2S -0.02057 0.01992 0.00001 -0.00001 0.02198 3 2PX 0.20157 0.02577 0.00003 -0.00002 0.06856 4 2PY -0.20372 -0.09289 0.00000 0.00001 0.05675 5 2PZ -0.00019 -0.00002 0.15757 -0.11374 -0.00001 6 3S -0.05946 0.00297 0.00002 0.00001 0.05859 7 3PX 0.02717 0.01112 0.00005 -0.00002 0.01576 8 3PY 0.00935 0.01412 -0.00004 0.00006 0.06240 9 3PZ -0.00006 0.00000 0.10149 -0.07998 0.00000 10 4XX -0.00439 0.00066 0.00000 0.00000 -0.00048 11 4YY -0.00173 -0.00494 0.00001 -0.00001 -0.00119 12 4ZZ -0.00393 -0.00201 -0.00001 0.00001 -0.00079 13 4XY -0.00513 -0.01796 0.00000 0.00001 0.00149 14 4XZ -0.00001 0.00000 0.01376 -0.00162 0.00000 15 4YZ 0.00000 0.00000 -0.01485 0.02223 0.00000 16 2 O 1S 0.04379 0.01850 0.00000 0.00000 -0.00686 17 2S -0.09599 -0.03920 0.00001 0.00000 0.01422 18 2PX -0.02424 -0.00675 0.00009 -0.00009 0.04393 19 2PY 0.30964 0.15230 -0.00013 0.00011 0.00035 20 2PZ 0.00001 0.00006 0.28744 -0.28036 -0.00003 21 3S -0.16313 -0.07214 -0.00001 0.00002 0.04607 22 3PX -0.00789 -0.00117 0.00005 -0.00006 0.01771 23 3PY 0.17451 0.08716 -0.00009 0.00007 0.00554 24 3PZ 0.00000 0.00004 0.18354 -0.18325 -0.00001 25 4XX -0.00355 -0.00094 0.00000 0.00000 -0.00443 26 4YY 0.02030 0.00860 -0.00001 0.00001 0.00189 27 4ZZ -0.00325 -0.00102 0.00001 -0.00001 -0.00039 28 4XY -0.00330 -0.00281 0.00001 -0.00001 0.00099 29 4XZ 0.00000 0.00000 -0.00594 0.00688 0.00000 30 4YZ 0.00000 0.00001 0.01665 -0.01438 0.00000 31 3 N 1S 0.00000 0.02455 0.00000 0.00000 0.00000 32 2S 0.00000 -0.06074 0.00000 -0.00001 0.00000 33 2PX 0.00001 0.17429 0.00000 0.00008 0.00000 34 2PY 0.04553 0.00000 -0.00001 -0.00002 -0.06058 35 2PZ -0.00021 -0.00003 -0.00001 0.22795 0.00000 36 3S 0.00001 -0.11779 0.00000 -0.00006 0.00000 37 3PX 0.00000 0.10734 0.00000 0.00009 0.00000 38 3PY -0.00208 0.00000 0.00000 0.00000 0.01930 39 3PZ -0.00014 -0.00002 0.00000 0.19430 0.00001 40 4XX 0.00000 0.00809 0.00000 0.00001 0.00000 41 4YY 0.00000 0.00230 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00069 0.00000 0.00000 0.00000 43 4XY -0.00971 0.00000 0.00000 0.00000 0.01898 44 4XZ 0.00000 0.00000 0.00000 0.01028 0.00000 45 4YZ 0.00000 0.00000 -0.00926 0.00000 -0.00001 46 4 Br 1S 0.00000 0.00336 0.00000 0.00000 0.00000 47 2S 0.00000 -0.02200 0.00000 0.00000 0.00000 48 3S 0.00000 0.02589 0.00000 0.00000 0.00000 49 4S 0.00000 0.04639 0.00000 0.00000 0.00000 50 5S 0.00000 -0.02467 0.00000 0.00000 0.00000 51 6S -0.00001 -0.08215 0.00000 0.00000 0.00000 52 7PX 0.00000 -0.02833 0.00000 0.00002 0.00000 53 7PY -0.00295 0.00000 0.00000 -0.00001 0.11078 54 7PZ -0.00002 0.00001 0.00000 0.07339 0.00001 55 8PX 0.00001 0.08713 0.00000 -0.00008 0.00000 56 8PY 0.00909 0.00000 -0.00001 0.00002 -0.34174 57 8PZ 0.00006 -0.00004 0.00000 -0.22619 -0.00002 58 9PX -0.00001 -0.15869 0.00000 0.00014 0.00000 59 9PY -0.01671 0.00000 0.00001 -0.00004 0.63030 60 9PZ -0.00010 0.00007 0.00000 0.41414 0.00004 61 10PX -0.00001 -0.09063 0.00000 0.00011 0.00000 62 10PY -0.01122 0.00000 0.00001 -0.00003 0.50024 63 10PZ -0.00007 0.00005 0.00000 0.31349 0.00003 64 11XX 0.00000 -0.01886 0.00000 0.00001 0.00000 65 11YY 0.00000 -0.00818 0.00000 0.00000 0.00000 66 11ZZ 0.00000 -0.00768 0.00000 -0.00001 0.00000 67 11XY -0.00120 0.00000 0.00000 0.00000 0.00241 68 11XZ -0.00001 0.00001 0.00000 0.01059 0.00000 69 11YZ 0.00000 0.00000 0.00156 0.00000 0.00000 70 12XX 0.00000 0.01934 0.00000 -0.00002 0.00000 71 12YY 0.00000 -0.00200 0.00000 0.00000 0.00000 72 12ZZ 0.00000 -0.00340 0.00000 0.00001 0.00000 73 12XY 0.00336 0.00000 0.00000 0.00000 -0.00891 74 12XZ 0.00002 -0.00001 0.00000 -0.02449 0.00000 75 12YZ 0.00000 0.00000 -0.00563 0.00000 0.00000 76 5 C 1S -0.00666 -0.02082 0.00000 0.00000 0.00012 77 2S 0.01107 0.04807 -0.00001 0.00000 0.00163 78 2PX -0.19347 0.10362 0.00000 0.00000 -0.03363 79 2PY -0.02731 0.34035 -0.00001 0.00000 0.00630 80 2PZ 0.00010 -0.00002 -0.22797 0.03065 0.00001 81 3S -0.01663 0.06023 0.00003 -0.00004 -0.02716 82 3PX -0.10345 0.04615 0.00002 -0.00001 -0.03455 83 3PY -0.02614 0.14319 0.00001 -0.00004 -0.00018 84 3PZ 0.00003 -0.00001 -0.13897 0.03279 0.00000 85 4XX -0.00899 -0.00458 0.00000 0.00000 -0.00025 86 4YY 0.00229 0.01168 -0.00001 0.00000 -0.00089 87 4ZZ 0.00789 -0.01238 0.00001 0.00000 0.00160 88 4XY 0.00904 -0.00131 0.00000 0.00000 0.00283 89 4XZ -0.00001 0.00001 0.01317 -0.00401 0.00000 90 4YZ 0.00000 0.00002 0.01502 0.00126 0.00000 91 6 H 1S 0.07087 -0.09526 0.13882 -0.01827 0.01151 92 2S 0.04852 -0.08597 0.11566 -0.00550 0.01053 93 7 H 1S 0.07100 -0.09541 -0.13877 0.01827 0.01152 94 2S 0.04864 -0.08609 -0.11560 0.00548 0.01055 95 8 C 1S 0.00666 -0.02082 0.00000 0.00000 -0.00012 96 2S -0.01107 0.04807 -0.00001 0.00000 -0.00163 97 2PX 0.19348 0.10362 0.00005 0.00002 0.03363 98 2PY -0.02730 -0.34035 0.00001 -0.00002 0.00630 99 2PZ 0.00012 -0.00005 0.22797 0.03066 -0.00001 100 3S 0.01664 0.06023 -0.00003 0.00003 0.02716 101 3PX 0.10346 0.04615 0.00004 0.00002 0.03455 102 3PY -0.02613 -0.14319 0.00000 -0.00004 -0.00018 103 3PZ 0.00006 -0.00003 0.13897 0.03279 -0.00001 104 4XX 0.00899 -0.00458 -0.00001 0.00000 0.00025 105 4YY -0.00229 0.01168 -0.00001 0.00000 0.00089 106 4ZZ -0.00789 -0.01238 0.00002 0.00000 -0.00160 107 4XY 0.00904 0.00131 0.00001 0.00000 0.00283 108 4XZ -0.00001 -0.00001 -0.01317 -0.00401 0.00000 109 4YZ 0.00001 0.00001 0.01502 -0.00126 0.00000 110 9 H 1S -0.07105 -0.09539 -0.13876 -0.01828 -0.01152 111 2S -0.04867 -0.08607 -0.11559 -0.00549 -0.01054 112 10 C 1S -0.00757 -0.00721 0.00001 0.00000 0.00912 113 2S 0.02056 0.01992 -0.00002 0.00000 -0.02198 114 2PX -0.20159 0.02577 -0.00003 -0.00003 -0.06856 115 2PY -0.20372 0.09289 0.00003 0.00000 0.05675 116 2PZ -0.00004 0.00005 -0.15757 -0.11374 0.00002 117 3S 0.05945 0.00297 -0.00001 0.00001 -0.05859 118 3PX -0.02718 0.01112 -0.00002 -0.00003 -0.01576 119 3PY 0.00935 -0.01412 0.00000 0.00000 0.06240 120 3PZ -0.00004 0.00003 -0.10149 -0.07998 0.00001 121 4XX 0.00439 0.00066 -0.00001 0.00000 0.00048 122 4YY 0.00173 -0.00494 0.00000 0.00000 0.00119 123 4ZZ 0.00393 -0.00201 0.00001 0.00000 0.00079 124 4XY -0.00513 0.01796 0.00000 -0.00001 0.00149 125 4XZ -0.00001 0.00000 -0.01376 -0.00162 0.00000 126 4YZ 0.00000 0.00000 -0.01485 -0.02223 0.00000 127 11 O 1S -0.04379 0.01850 0.00000 0.00000 0.00686 128 2S 0.09600 -0.03920 0.00000 0.00000 -0.01422 129 2PX 0.02423 -0.00675 -0.00007 -0.00008 -0.04393 130 2PY 0.30966 -0.15230 -0.00002 0.00000 0.00035 131 2PZ -0.00009 0.00006 -0.28743 -0.28037 0.00001 132 3S 0.16315 -0.07214 -0.00001 0.00000 -0.04607 133 3PX 0.00788 -0.00117 -0.00005 -0.00005 -0.01771 134 3PY 0.17452 -0.08716 -0.00001 0.00000 0.00554 135 3PZ -0.00005 0.00004 -0.18353 -0.18325 0.00000 136 4XX 0.00355 -0.00094 0.00000 0.00000 0.00443 137 4YY -0.02030 0.00860 0.00000 0.00000 -0.00189 138 4ZZ 0.00325 -0.00102 0.00000 0.00000 0.00039 139 4XY -0.00330 0.00281 0.00000 0.00000 0.00099 140 4XZ 0.00000 0.00000 0.00594 0.00688 0.00000 141 4YZ 0.00001 0.00000 0.01665 0.01438 0.00000 142 12 H 1S -0.07083 -0.09529 0.13882 0.01827 -0.01151 143 2S -0.04850 -0.08599 0.11567 0.00549 -0.01054 41 42 43 44 45 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.30275 -0.27513 -0.27258 -0.06958 -0.03162 1 1 C 1S 0.01403 0.00000 0.01093 0.01980 -0.00003 2 2S -0.02998 0.00002 -0.02425 -0.04058 0.00004 3 2PX 0.02399 -0.00006 0.09042 -0.03579 0.00009 4 2PY -0.05627 0.00000 0.00792 -0.07753 -0.00006 5 2PZ -0.00002 -0.03096 -0.00004 -0.00006 0.40340 6 3S -0.08157 -0.00004 -0.06005 -0.11760 0.00039 7 3PX -0.07898 0.00008 -0.06623 0.04297 0.00014 8 3PY -0.06375 -0.00007 -0.04271 -0.08012 0.00000 9 3PZ 0.00000 -0.00912 0.00000 -0.00007 0.34974 10 4XX -0.02395 0.00001 -0.01755 0.02086 -0.00001 11 4YY 0.02582 0.00000 0.01906 -0.01465 -0.00002 12 4ZZ -0.00159 0.00000 -0.00124 0.00172 0.00002 13 4XY 0.02082 -0.00003 0.03019 0.00574 0.00001 14 4XZ 0.00001 -0.00263 0.00001 0.00000 -0.00465 15 4YZ 0.00000 -0.02747 -0.00002 -0.00001 0.02382 16 2 O 1S -0.00127 0.00000 0.00029 0.00155 0.00001 17 2S 0.00668 0.00001 -0.00100 0.00349 -0.00002 18 2PX -0.39257 0.00033 -0.38404 0.05557 -0.00007 19 2PY -0.10152 0.00004 -0.16275 -0.00403 0.00005 20 2PZ 0.00008 0.22197 0.00020 0.00003 -0.31031 21 3S -0.00282 -0.00007 0.00251 -0.04392 -0.00007 22 3PX -0.26142 0.00024 -0.26559 0.04556 -0.00008 23 3PY -0.07060 0.00001 -0.11408 -0.01090 0.00003 24 3PZ 0.00005 0.16818 0.00015 0.00003 -0.30913 25 4XX 0.00975 0.00000 0.00922 0.00301 0.00000 26 4YY -0.00750 0.00001 -0.00982 0.00324 0.00000 27 4ZZ 0.00026 0.00001 -0.00002 0.00167 0.00001 28 4XY -0.01348 0.00001 -0.01068 -0.00035 0.00000 29 4XZ -0.00001 -0.00375 -0.00001 0.00000 -0.00020 30 4YZ 0.00000 0.00862 0.00001 0.00000 0.00234 31 3 N 1S -0.05439 -0.00001 0.00000 -0.08548 0.00000 32 2S 0.10987 0.00001 0.00000 0.18014 0.00000 33 2PX -0.07901 -0.00013 0.00000 0.39337 0.00006 34 2PY -0.00001 0.00018 -0.24779 0.00000 0.00006 35 2PZ 0.00002 -0.36451 -0.00028 -0.00009 0.00000 36 3S 0.39796 0.00009 -0.00001 0.62557 -0.00008 37 3PX -0.07575 -0.00014 0.00000 0.40286 0.00010 38 3PY 0.00000 0.00016 -0.23428 0.00000 0.00011 39 3PZ 0.00003 -0.29658 -0.00023 -0.00009 0.00000 40 4XX -0.00997 0.00001 0.00000 -0.02966 0.00000 41 4YY -0.00862 0.00000 0.00000 -0.00320 0.00001 42 4ZZ -0.00494 -0.00001 0.00000 -0.00282 0.00000 43 4XY 0.00000 0.00000 -0.00110 0.00000 -0.00001 44 4XZ 0.00000 0.01836 0.00001 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.03524 46 4 Br 1S -0.00090 0.00000 0.00000 0.01378 0.00000 47 2S 0.00659 0.00000 0.00000 -0.09323 -0.00001 48 3S -0.00919 0.00000 0.00000 0.11516 0.00002 49 4S -0.01185 0.00000 0.00000 0.19528 0.00002 50 5S 0.05470 0.00000 0.00000 -0.21435 -0.00004 51 6S -0.09566 0.00000 0.00000 -0.19789 -0.00001 52 7PX 0.01958 0.00003 0.00000 0.08238 0.00001 53 7PY 0.00000 0.00000 -0.00227 0.00000 0.00000 54 7PZ -0.00001 0.07930 0.00005 -0.00003 0.00000 55 8PX -0.06037 -0.00009 0.00000 -0.25544 -0.00002 56 8PY 0.00000 0.00001 0.00713 0.00000 0.00000 57 8PZ 0.00002 -0.24482 -0.00016 0.00009 0.00000 58 9PX 0.10882 0.00016 0.00000 0.48156 0.00005 59 9PY 0.00000 -0.00001 -0.01930 0.00000 0.00000 60 9PZ -0.00004 0.45075 0.00029 -0.00017 0.00000 61 10PX 0.11827 0.00014 0.00000 0.70335 0.00008 62 10PY 0.00000 -0.00004 0.03227 0.00000 -0.00002 63 10PZ -0.00004 0.40317 0.00027 -0.00025 0.00000 64 11XX 0.00118 -0.00001 0.00000 -0.10646 -0.00001 65 11YY 0.00905 0.00000 0.00000 -0.02595 -0.00001 66 11ZZ 0.00283 0.00001 0.00000 -0.02497 0.00000 67 11XY 0.00000 0.00000 -0.00358 0.00000 0.00000 68 11XZ 0.00000 -0.01068 -0.00001 0.00003 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00292 70 12XX 0.02048 0.00001 0.00000 0.07393 0.00000 71 12YY 0.00712 0.00000 0.00000 -0.09028 -0.00001 72 12ZZ 0.02925 -0.00001 0.00000 -0.09384 -0.00002 73 12XY 0.00000 0.00000 -0.00107 0.00000 -0.00001 74 12XZ 0.00000 0.01692 0.00001 -0.00007 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 -0.01002 76 5 C 1S 0.01137 -0.00002 0.02560 -0.02505 0.00003 77 2S -0.02082 0.00002 -0.04229 0.05169 -0.00006 78 2PX -0.13146 0.00011 -0.15375 0.09031 -0.00006 79 2PY 0.14622 -0.00002 0.00820 -0.00613 0.00001 80 2PZ 0.00002 0.01477 0.00002 0.00000 -0.01108 81 3S -0.08719 0.00026 -0.23597 0.21736 -0.00028 82 3PX -0.09723 0.00014 -0.12384 0.10636 0.00002 83 3PY 0.08325 0.00009 -0.04465 -0.04467 -0.00002 84 3PZ -0.00001 -0.02826 -0.00005 0.00000 0.11211 85 4XX -0.00383 0.00000 -0.00330 -0.00546 0.00000 86 4YY 0.00686 0.00000 0.00448 0.00469 0.00000 87 4ZZ -0.00175 0.00000 0.00431 0.00002 0.00001 88 4XY -0.00355 0.00000 0.00689 -0.00347 0.00000 89 4XZ 0.00000 -0.00418 0.00000 0.00000 0.02183 90 4YZ 0.00001 -0.00176 0.00000 0.00000 0.00091 91 6 H 1S -0.01398 -0.01527 0.02908 -0.01289 0.06662 92 2S -0.00239 -0.04486 0.05159 -0.06852 0.20653 93 7 H 1S -0.01400 0.01523 0.02914 -0.01288 -0.06659 94 2S -0.00241 0.04482 0.05171 -0.06850 -0.20620 95 8 C 1S 0.01137 0.00002 -0.02560 -0.02505 0.00000 96 2S -0.02082 -0.00002 0.04229 0.05169 0.00000 97 2PX -0.13145 -0.00010 0.15375 0.09031 0.00003 98 2PY -0.14622 0.00001 0.00820 0.00613 0.00001 99 2PZ 0.00004 0.01477 -0.00004 -0.00003 0.01108 100 3S -0.08719 -0.00022 0.23597 0.21736 0.00000 101 3PX -0.09723 -0.00012 0.12384 0.10636 0.00002 102 3PY -0.08325 0.00009 -0.04465 0.04467 -0.00002 103 3PZ 0.00004 -0.02826 -0.00007 -0.00005 -0.11210 104 4XX -0.00383 0.00000 0.00330 -0.00546 -0.00001 105 4YY 0.00686 0.00000 -0.00448 0.00469 -0.00001 106 4ZZ -0.00175 0.00001 -0.00431 0.00002 0.00002 107 4XY 0.00355 0.00000 0.00689 0.00347 0.00001 108 4XZ 0.00000 -0.00418 0.00000 0.00000 -0.02183 109 4YZ 0.00000 0.00176 0.00000 0.00000 0.00091 110 9 H 1S -0.01402 -0.01522 -0.02912 -0.01288 -0.06660 111 2S -0.00242 -0.04481 -0.05169 -0.06854 -0.20630 112 10 C 1S 0.01403 0.00001 -0.01093 0.01980 0.00001 113 2S -0.02998 -0.00002 0.02425 -0.04058 -0.00001 114 2PX 0.02399 0.00005 -0.09042 -0.03579 -0.00012 115 2PY 0.05627 0.00000 0.00792 0.07753 0.00003 116 2PZ -0.00001 -0.03096 0.00000 0.00002 -0.40339 117 3S -0.08157 -0.00004 0.06005 -0.11760 -0.00005 118 3PX -0.07898 -0.00006 0.06623 0.04297 -0.00011 119 3PY 0.06374 0.00003 -0.04271 0.08012 0.00005 120 3PZ 0.00002 -0.00912 -0.00003 0.00000 -0.34973 121 4XX -0.02395 -0.00001 0.01755 0.02086 0.00001 122 4YY 0.02582 0.00001 -0.01906 -0.01465 -0.00001 123 4ZZ -0.00159 0.00000 0.00124 0.00172 0.00000 124 4XY -0.02082 -0.00001 0.03020 -0.00574 0.00000 125 4XZ 0.00001 -0.00263 -0.00001 -0.00001 0.00464 126 4YZ 0.00001 0.02747 0.00001 0.00000 0.02382 127 11 O 1S -0.00127 0.00000 -0.00029 0.00155 0.00000 128 2S 0.00668 0.00000 0.00100 0.00349 0.00000 129 2PX -0.39256 -0.00019 0.38405 0.05557 0.00009 130 2PY 0.10151 0.00010 -0.16275 0.00403 0.00000 131 2PZ 0.00012 0.22197 0.00003 -0.00002 0.31031 132 3S -0.00282 0.00000 -0.00251 -0.04392 -0.00002 133 3PX -0.26141 -0.00012 0.26560 0.04556 0.00009 134 3PY 0.07060 0.00007 -0.11408 0.01090 0.00000 135 3PZ 0.00008 0.16819 0.00003 -0.00002 0.30912 136 4XX 0.00975 0.00000 -0.00922 0.00301 0.00000 137 4YY -0.00750 -0.00001 0.00982 0.00324 0.00000 138 4ZZ 0.00026 0.00000 0.00002 0.00167 0.00000 139 4XY 0.01348 0.00000 -0.01068 0.00035 0.00000 140 4XZ 0.00000 -0.00375 0.00000 0.00000 0.00020 141 4YZ 0.00000 -0.00862 0.00000 0.00000 0.00234 142 12 H 1S -0.01397 0.01527 -0.02909 -0.01288 0.06661 143 2S -0.00238 0.04487 -0.05161 -0.06849 0.20641 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.01269 0.07551 0.11943 0.13007 0.15290 1 1 C 1S -0.00004 -0.00012 0.00008 0.00668 -0.05558 2 2S 0.00002 0.06103 -0.00012 0.02568 0.09493 3 2PX 0.00005 -0.05289 0.00002 0.01913 0.01027 4 2PY -0.00004 -0.00002 -0.00004 0.02503 0.16385 5 2PZ 0.33547 0.00011 -0.19676 -0.00006 -0.00012 6 3S 0.00071 -0.28597 -0.00096 -0.35788 0.84496 7 3PX -0.00015 -0.00821 0.00019 -0.16259 -0.25293 8 3PY 0.00013 0.07020 -0.00009 0.33576 0.44620 9 3PZ 0.34883 0.00012 -0.34892 0.00001 -0.00019 10 4XX -0.00002 0.00959 0.00001 0.00303 -0.02732 11 4YY -0.00002 0.00222 0.00002 -0.00042 0.00585 12 4ZZ 0.00002 -0.00249 -0.00001 -0.00633 0.00816 13 4XY 0.00000 0.00807 0.00000 -0.00344 -0.02581 14 4XZ -0.02078 0.00000 -0.00045 0.00000 0.00001 15 4YZ 0.00832 0.00000 0.00467 0.00001 0.00000 16 2 O 1S 0.00001 -0.00596 -0.00001 -0.02493 -0.01253 17 2S -0.00003 -0.00555 0.00003 0.02978 0.03104 18 2PX -0.00004 0.01878 0.00003 -0.07378 -0.05270 19 2PY 0.00001 -0.00078 0.00004 0.01372 0.00771 20 2PZ -0.21180 -0.00006 0.13996 0.00005 0.00010 21 3S 0.00003 0.15528 0.00008 0.43547 0.16873 22 3PX -0.00003 -0.00084 -0.00001 -0.09513 -0.04928 23 3PY 0.00003 0.06126 0.00003 0.15407 0.03379 24 3PZ -0.24383 -0.00004 0.16584 0.00012 0.00016 25 4XX -0.00001 -0.00365 0.00000 -0.01300 -0.01036 26 4YY -0.00001 -0.00258 0.00000 0.00357 0.00305 27 4ZZ 0.00000 -0.00944 -0.00001 -0.01394 0.00617 28 4XY 0.00000 -0.00406 0.00000 -0.00694 -0.00242 29 4XZ -0.00262 0.00000 0.00380 0.00000 0.00000 30 4YZ 0.00281 0.00001 -0.00241 0.00001 0.00000 31 3 N 1S 0.00001 -0.01279 -0.00003 0.00000 0.00000 32 2S -0.00001 0.03533 0.00006 0.00000 0.00000 33 2PX -0.00002 -0.09010 -0.00004 0.00000 0.00000 34 2PY 0.00007 0.00000 -0.00010 -0.01157 0.23154 35 2PZ -0.33962 -0.00001 0.12229 0.00003 0.00011 36 3S -0.00018 0.12236 0.00029 0.00000 -0.00002 37 3PX 0.00010 -0.15420 -0.00009 0.00000 0.00001 38 3PY 0.00007 0.00000 -0.00010 -0.10249 0.50595 39 3PZ -0.36850 0.00002 0.20482 0.00006 0.00017 40 4XX -0.00002 0.00336 0.00001 0.00000 0.00000 41 4YY 0.00000 0.00503 0.00000 0.00000 0.00000 42 4ZZ 0.00002 -0.00445 -0.00001 0.00000 0.00000 43 4XY 0.00000 0.00000 -0.00002 0.00533 0.03669 44 4XZ -0.02437 -0.00001 0.00529 0.00000 0.00001 45 4YZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 46 4 Br 1S 0.00000 -0.00151 0.00000 0.00000 0.00000 47 2S -0.00002 0.01097 0.00002 0.00000 0.00000 48 3S 0.00002 -0.01490 -0.00003 0.00000 0.00000 49 4S 0.00003 -0.02134 -0.00003 0.00000 0.00000 50 5S -0.00007 0.02846 0.00019 0.00000 -0.00001 51 6S 0.00003 0.02399 -0.00031 0.00000 0.00001 52 7PX 0.00001 -0.00463 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 -0.00441 -0.01041 54 7PZ 0.01288 0.00000 -0.00132 0.00000 0.00000 55 8PX -0.00004 0.01439 0.00001 0.00000 0.00000 56 8PY 0.00001 0.00000 -0.00001 0.01380 0.03241 57 8PZ -0.04011 -0.00001 0.00406 0.00000 0.00000 58 9PX 0.00009 -0.02662 -0.00004 0.00000 0.00000 59 9PY -0.00001 0.00000 0.00002 -0.03010 -0.06015 60 9PZ 0.08016 0.00001 -0.00435 -0.00001 0.00000 61 10PX 0.00013 -0.08670 -0.00003 0.00000 0.00000 62 10PY -0.00003 0.00000 0.00005 -0.00780 -0.11503 63 10PZ 0.08442 0.00004 -0.03667 -0.00001 -0.00004 64 11XX -0.00003 0.01398 0.00002 0.00000 0.00000 65 11YY -0.00001 0.00353 0.00002 0.00000 0.00000 66 11ZZ 0.00001 0.00361 0.00001 0.00000 0.00000 67 11XY 0.00000 0.00000 -0.00001 0.00613 0.03998 68 11XZ -0.02412 -0.00001 0.00891 0.00000 0.00001 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 12XX 0.00003 -0.00244 0.00006 0.00000 0.00000 71 12YY -0.00003 0.01805 0.00008 0.00000 0.00000 72 12ZZ -0.00008 0.01570 0.00010 0.00000 0.00000 73 12XY -0.00001 0.00000 0.00005 -0.02607 -0.13631 74 12XZ 0.07634 0.00002 -0.02640 -0.00001 -0.00004 75 12YZ 0.00000 0.00000 0.00000 0.00001 0.00005 76 5 C 1S 0.00003 -0.07690 0.00003 -0.12001 0.00367 77 2S -0.00001 0.10454 -0.00003 0.15051 0.01145 78 2PX -0.00009 -0.15268 0.00019 -0.13142 -0.05681 79 2PY 0.00006 -0.10800 -0.00022 0.04154 0.32550 80 2PZ 0.05751 -0.00001 0.29564 0.00015 0.00018 81 3S -0.00051 1.33386 -0.00053 1.81176 -0.22882 82 3PX -0.00033 -0.40043 0.00049 -0.52544 -0.27088 83 3PY 0.00003 -0.47138 -0.00072 0.22428 1.06589 84 3PZ 0.26304 -0.00009 0.71998 0.00039 0.00043 85 4XX 0.00000 0.00336 -0.00001 -0.00047 0.01735 86 4YY -0.00001 0.00358 0.00001 -0.02273 -0.02641 87 4ZZ 0.00001 -0.01738 0.00001 -0.00126 0.01205 88 4XY -0.00001 -0.00824 0.00001 0.00554 0.00879 89 4XZ 0.03055 0.00001 -0.00135 0.00000 -0.00001 90 4YZ 0.00329 0.00001 0.02288 0.00000 0.00000 91 6 H 1S 0.08523 -0.04334 0.04999 -0.01897 0.04456 92 2S 0.41640 -0.95101 0.87825 -0.91712 0.48977 93 7 H 1S -0.08521 -0.04340 -0.04994 -0.01902 0.04459 94 2S -0.41619 -0.95135 -0.87757 -0.91795 0.48956 95 8 C 1S 0.00001 -0.07690 -0.00005 0.12001 -0.00367 96 2S -0.00004 0.10454 0.00005 -0.15051 -0.01145 97 2PX 0.00002 -0.15268 0.00010 0.13142 0.05680 98 2PY -0.00001 0.10800 -0.00018 0.04154 0.32550 99 2PZ 0.05751 0.00013 0.29564 0.00006 0.00019 100 3S -0.00007 1.33385 0.00082 -1.81175 0.22881 101 3PX 0.00023 -0.40042 0.00029 0.52545 0.27086 102 3PY -0.00013 0.47138 -0.00059 0.22428 1.06589 103 3PZ 0.26304 0.00042 0.71998 0.00010 0.00053 104 4XX 0.00001 0.00336 0.00000 0.00047 -0.01735 105 4YY 0.00001 0.00358 0.00000 0.02273 0.02641 106 4ZZ -0.00002 -0.01738 0.00000 0.00126 -0.01205 107 4XY 0.00000 0.00824 -0.00002 0.00554 0.00879 108 4XZ 0.03055 0.00000 -0.00135 0.00000 0.00000 109 4YZ -0.00329 0.00001 -0.02288 0.00000 0.00000 110 9 H 1S 0.08520 -0.04337 0.05000 0.01901 -0.04457 111 2S 0.41637 -0.95107 0.87779 0.91778 -0.48939 112 10 C 1S -0.00001 -0.00012 0.00002 -0.00668 0.05558 113 2S 0.00001 0.06103 0.00001 -0.02568 -0.09492 114 2PX 0.00009 -0.05289 -0.00002 -0.01912 -0.01026 115 2PY -0.00002 0.00001 -0.00003 0.02503 0.16384 116 2PZ 0.33548 -0.00004 -0.19676 -0.00013 -0.00006 117 3S 0.00011 -0.28597 -0.00061 0.35787 -0.84490 118 3PX 0.00015 -0.00821 -0.00017 0.16260 0.25294 119 3PY -0.00004 -0.07020 -0.00017 0.33575 0.44619 120 3PZ 0.34884 -0.00006 -0.34892 -0.00018 -0.00023 121 4XX -0.00001 0.00959 -0.00001 -0.00303 0.02732 122 4YY -0.00001 0.00222 0.00002 0.00042 -0.00585 123 4ZZ 0.00001 -0.00249 -0.00001 0.00633 -0.00816 124 4XY -0.00001 -0.00807 0.00001 -0.00344 -0.02581 125 4XZ -0.02078 -0.00001 -0.00045 0.00000 -0.00002 126 4YZ -0.00832 0.00001 -0.00467 0.00000 0.00001 127 11 O 1S 0.00000 -0.00596 -0.00003 0.02493 0.01253 128 2S -0.00002 -0.00555 0.00005 -0.02978 -0.03105 129 2PX -0.00005 0.01878 -0.00001 0.07378 0.05270 130 2PY 0.00003 0.00078 -0.00008 0.01372 0.00771 131 2PZ -0.21181 0.00002 0.13996 0.00005 0.00003 132 3S -0.00003 0.15528 0.00039 -0.43547 -0.16875 133 3PX -0.00007 -0.00084 -0.00005 0.09513 0.04928 134 3PY 0.00004 -0.06126 -0.00019 0.15407 0.03380 135 3PZ -0.24384 0.00003 0.16584 0.00005 0.00005 136 4XX 0.00000 -0.00365 -0.00001 0.01300 0.01036 137 4YY 0.00000 -0.00258 0.00000 -0.00357 -0.00305 138 4ZZ 0.00000 -0.00944 -0.00001 0.01394 -0.00617 139 4XY 0.00000 0.00406 0.00001 -0.00694 -0.00242 140 4XZ -0.00262 0.00000 0.00380 0.00000 -0.00001 141 4YZ -0.00281 0.00000 0.00241 0.00000 0.00000 142 12 H 1S -0.08524 -0.04337 -0.04994 0.01899 -0.04458 143 2S -0.41623 -0.95128 -0.87802 0.91729 -0.48995 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.16722 0.20009 0.20173 0.26308 0.26745 1 1 C 1S -0.10700 -0.00004 -0.01618 0.05569 0.08869 2 2S 0.12316 0.00004 0.00140 -0.14374 -0.16052 3 2PX -0.20909 0.00017 0.29499 -0.24988 0.02499 4 2PY 0.03645 0.00004 0.04921 -0.15297 -0.12335 5 2PZ -0.00020 0.04958 -0.00014 0.00009 0.00013 6 3S 1.91953 0.00063 0.18816 -0.58069 -1.61704 7 3PX -0.43233 0.00044 0.95266 -0.42894 0.46976 8 3PY 0.08695 -0.00036 -0.64955 -0.16133 -0.67471 9 3PZ -0.00045 0.31305 -0.00052 0.00019 0.00009 10 4XX -0.00012 0.00000 0.00523 -0.00547 0.01451 11 4YY -0.02692 -0.00002 -0.02799 0.03303 0.00455 12 4ZZ 0.01255 0.00001 0.01252 -0.01824 -0.01406 13 4XY 0.00926 0.00000 0.00291 0.00349 -0.00915 14 4XZ 0.00001 0.01090 0.00000 -0.00001 -0.00001 15 4YZ -0.00001 0.00002 -0.00001 0.00001 0.00000 16 2 O 1S 0.03664 0.00004 0.04889 -0.01608 -0.01116 17 2S -0.07669 -0.00006 -0.06521 0.02136 0.06537 18 2PX 0.07769 -0.00007 -0.11982 0.00910 -0.09559 19 2PY -0.12230 -0.00010 -0.13541 0.11542 0.05430 20 2PZ 0.00009 -0.07124 0.00005 0.00001 -0.00004 21 3S -0.42974 -0.00052 -0.85297 0.23077 -0.10467 22 3PX 0.19166 -0.00003 -0.07705 0.09167 -0.08615 23 3PY -0.23399 -0.00024 -0.39398 0.18096 0.05932 24 3PZ 0.00010 -0.09820 -0.00005 -0.00002 -0.00009 25 4XX 0.00647 0.00001 0.02071 0.00791 0.01158 26 4YY -0.00508 0.00000 0.00723 -0.01865 0.01068 27 4ZZ 0.01355 0.00001 0.02141 -0.01078 0.00461 28 4XY 0.00281 0.00001 0.01571 -0.00124 0.00276 29 4XZ 0.00000 0.00011 0.00001 -0.00001 -0.00001 30 4YZ -0.00001 -0.00044 -0.00001 0.00000 0.00001 31 3 N 1S 0.04907 0.00005 0.06339 -0.07032 0.00001 32 2S -0.09723 -0.00015 -0.16618 0.13393 -0.00001 33 2PX 0.17709 0.00013 0.06651 -0.18182 0.00002 34 2PY 0.00000 0.00004 0.00000 -0.00002 -0.17608 35 2PZ 0.00007 0.00000 -0.00002 0.00006 -0.00001 36 3S -0.77053 -0.00047 -0.56170 0.73402 -0.00007 37 3PX 0.41759 0.00001 -0.32479 -0.50052 0.00004 38 3PY -0.00001 0.00002 0.00000 -0.00006 -0.65416 39 3PZ 0.00008 0.00000 0.00012 0.00015 -0.00007 40 4XX -0.01140 -0.00002 -0.03534 0.01208 0.00000 41 4YY 0.00327 0.00002 0.04299 -0.05641 0.00000 42 4ZZ 0.01754 0.00000 0.00761 0.01314 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.04559 44 4XZ 0.00002 0.00000 0.00002 0.00000 0.00000 45 4YZ 0.00001 -0.01041 0.00001 -0.00001 0.00001 46 4 Br 1S 0.00575 0.00001 0.01206 0.01933 0.00000 47 2S -0.04634 -0.00006 -0.09558 -0.16167 0.00001 48 3S 0.07150 0.00010 0.14466 0.25994 -0.00002 49 4S 0.07611 0.00011 0.16254 0.24866 -0.00002 50 5S -0.46365 -0.00069 -1.09684 -2.15381 0.00018 51 6S 0.77347 0.00125 2.07248 4.19145 -0.00035 52 7PX 0.00538 0.00000 0.00373 -0.01554 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00133 54 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 8PX -0.01703 -0.00001 -0.01188 0.04882 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 -0.00355 57 8PZ 0.00001 0.00000 0.00001 -0.00002 0.00000 58 9PX 0.04878 0.00003 0.04178 -0.10677 0.00001 59 9PY 0.00000 0.00001 0.00000 0.00000 -0.02569 60 9PZ -0.00002 0.00000 -0.00003 0.00004 -0.00001 61 10PX 0.04878 -0.00007 -0.24196 -0.23137 0.00002 62 10PY 0.00000 -0.00002 0.00000 0.00002 0.19359 63 10PZ -0.00005 0.00000 0.00008 0.00008 0.00002 64 11XX -0.03975 -0.00004 -0.03566 -0.08682 0.00001 65 11YY -0.03348 -0.00006 -0.09694 -0.13309 0.00001 66 11ZZ -0.03066 -0.00005 -0.07683 -0.15887 0.00001 67 11XY 0.00000 0.00001 0.00000 -0.00001 -0.06859 68 11XZ 0.00001 0.00000 -0.00001 -0.00003 0.00000 69 11YZ 0.00000 0.00703 0.00000 0.00000 0.00003 70 12XX -0.18759 -0.00030 -0.51080 -1.03213 0.00009 71 12YY -0.19599 -0.00024 -0.35473 -0.89767 0.00008 72 12ZZ -0.20774 -0.00029 -0.42135 -0.79209 0.00007 73 12XY 0.00000 -0.00002 0.00000 0.00002 0.25915 74 12XZ -0.00005 0.00000 0.00002 0.00010 0.00001 75 12YZ 0.00001 -0.02949 0.00001 -0.00001 -0.00012 76 5 C 1S 0.05472 -0.00001 -0.03662 0.01117 -0.07928 77 2S -0.05230 0.00000 0.02856 0.00098 0.07474 78 2PX -0.16433 -0.00003 0.00585 0.02875 0.25578 79 2PY 0.03844 0.00009 0.01046 0.02533 0.18472 80 2PZ 0.00018 -0.35168 0.00026 -0.00003 0.00003 81 3S -0.97206 0.00039 0.85587 -0.25936 1.61549 82 3PX -0.76947 -0.00001 0.54774 -0.09448 1.22142 83 3PY 0.33410 0.00030 -0.15662 0.07732 1.11047 84 3PZ 0.00046 -1.32123 0.00078 -0.00008 0.00016 85 4XX 0.02644 0.00000 -0.01970 0.00315 -0.00893 86 4YY -0.00895 0.00000 0.00505 0.00748 -0.01761 87 4ZZ -0.00978 0.00000 0.00677 -0.00489 0.01854 88 4XY -0.03248 0.00001 0.00579 -0.00364 -0.00770 89 4XZ -0.00002 0.00137 -0.00001 0.00001 0.00000 90 4YZ 0.00002 0.00970 0.00000 0.00000 -0.00001 91 6 H 1S -0.06511 -0.02424 0.01502 -0.01308 0.04447 92 2S 0.00582 -1.26319 -0.08228 0.07302 0.46668 93 7 H 1S -0.06513 0.02422 0.01504 -0.01313 0.04440 94 2S 0.00489 1.26279 -0.08383 0.07317 0.46702 95 8 C 1S 0.05472 -0.00001 -0.03662 0.01118 0.07928 96 2S -0.05229 0.00001 0.02856 0.00097 -0.07474 97 2PX -0.16433 0.00017 0.00585 0.02871 -0.25579 98 2PY -0.03844 -0.00015 -0.01047 -0.02529 0.18473 99 2PZ 0.00011 0.35168 -0.00015 -0.00002 0.00019 100 3S -0.97208 0.00014 0.85588 -0.25963 -1.61544 101 3PX -0.76947 0.00059 0.54775 -0.09468 -1.22139 102 3PY -0.33413 -0.00045 0.15659 -0.07711 1.11048 103 3PZ 0.00027 1.32123 -0.00074 0.00003 0.00077 104 4XX 0.02644 0.00000 -0.01970 0.00315 0.00893 105 4YY -0.00895 -0.00001 0.00505 0.00748 0.01761 106 4ZZ -0.00978 0.00001 0.00677 -0.00490 -0.01853 107 4XY 0.03248 -0.00001 -0.00579 0.00364 -0.00770 108 4XZ -0.00001 -0.00137 0.00000 0.00000 -0.00002 109 4YZ -0.00001 0.00970 -0.00001 0.00000 0.00001 110 9 H 1S -0.06514 0.02424 0.01502 -0.01312 -0.04442 111 2S 0.00548 1.26309 -0.08359 0.07301 -0.46679 112 10 C 1S -0.10700 -0.00002 -0.01618 0.05568 -0.08870 113 2S 0.12316 0.00001 0.00140 -0.14372 0.16055 114 2PX -0.20909 0.00012 0.29499 -0.24988 -0.02494 115 2PY -0.03645 -0.00006 -0.04921 0.15295 -0.12337 116 2PZ -0.00007 -0.04958 -0.00005 0.00009 0.00003 117 3S 1.91955 0.00037 0.18816 -0.58043 1.61715 118 3PX -0.43233 0.00030 0.95265 -0.42900 -0.46967 119 3PY -0.08697 0.00028 0.64955 0.16122 -0.67472 120 3PZ -0.00010 -0.31305 -0.00010 0.00017 -0.00002 121 4XX -0.00012 0.00000 0.00523 -0.00547 -0.01450 122 4YY -0.02692 -0.00001 -0.02799 0.03303 -0.00456 123 4ZZ 0.01255 0.00001 0.01252 -0.01823 0.01407 124 4XY -0.00926 0.00001 -0.00291 -0.00349 -0.00915 125 4XZ 0.00001 -0.01090 0.00001 -0.00001 0.00000 126 4YZ 0.00000 0.00002 0.00000 0.00000 0.00001 127 11 O 1S 0.03664 0.00002 0.04889 -0.01608 0.01116 128 2S -0.07669 -0.00003 -0.06521 0.02135 -0.06537 129 2PX 0.07769 -0.00005 -0.11982 0.00912 0.09559 130 2PY 0.12230 0.00006 0.13540 -0.11541 0.05433 131 2PZ 0.00005 0.07124 0.00000 -0.00001 -0.00004 132 3S -0.42974 -0.00043 -0.85296 0.23079 0.10460 133 3PX 0.19166 -0.00001 -0.07706 0.09168 0.08614 134 3PY 0.23399 0.00020 0.39398 -0.18095 0.05936 135 3PZ 0.00005 0.09820 -0.00002 -0.00004 0.00001 136 4XX 0.00646 0.00001 0.02071 0.00791 -0.01158 137 4YY -0.00508 0.00000 0.00723 -0.01865 -0.01068 138 4ZZ 0.01355 0.00001 0.02141 -0.01078 -0.00460 139 4XY -0.00281 -0.00001 -0.01571 0.00124 0.00276 140 4XZ 0.00000 -0.00011 0.00000 -0.00001 0.00000 141 4YZ 0.00000 -0.00044 0.00000 0.00000 0.00000 142 12 H 1S -0.06510 -0.02422 0.01504 -0.01311 -0.04445 143 2S 0.00526 -1.26290 -0.08250 0.07300 -0.46692 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.29835 0.32522 0.37580 0.43344 0.43521 1 1 C 1S 0.03711 0.02457 0.01218 -0.00760 -0.00001 2 2S 0.06696 -0.04935 -0.04770 0.12897 0.00019 3 2PX 0.05892 -0.12607 0.51750 0.03487 0.00006 4 2PY 0.13288 -0.20401 0.14441 0.07580 0.00012 5 2PZ 0.00013 0.00001 -0.00005 -0.00009 0.08141 6 3S -1.70407 -0.49645 0.03604 -0.32681 -0.00027 7 3PX -1.16412 0.24896 1.30860 0.04212 0.00010 8 3PY 1.35640 -2.02304 -0.16219 -0.61360 -0.00074 9 3PZ 0.00078 -0.00027 -0.00028 0.00010 -0.15501 10 4XX 0.02121 -0.00615 -0.00659 -0.02931 -0.00002 11 4YY -0.01210 0.00340 -0.00350 0.02436 0.00004 12 4ZZ -0.02050 0.00258 0.01055 0.00904 0.00000 13 4XY 0.00184 0.01623 -0.01819 -0.00178 0.00000 14 4XZ 0.00000 -0.00001 0.00002 -0.00002 0.01477 15 4YZ 0.00000 -0.00001 0.00001 -0.00003 0.02412 16 2 O 1S -0.08225 0.05377 0.02175 0.00963 0.00001 17 2S 0.04946 -0.03096 0.00178 -0.01940 -0.00006 18 2PX 0.00489 0.13629 -0.10649 0.05265 0.00005 19 2PY 0.09470 0.03079 -0.02587 0.01202 0.00000 20 2PZ 0.00000 -0.00007 0.00000 -0.00007 0.03598 21 3S 1.86105 -1.32939 -0.55875 -0.28217 -0.00035 22 3PX -0.18971 0.32498 -0.19994 0.10145 0.00014 23 3PY 0.71438 -0.33243 -0.30387 -0.05824 -0.00009 24 3PZ 0.00025 -0.00029 -0.00006 -0.00009 0.02068 25 4XX -0.05067 0.03995 0.00206 -0.00414 -0.00002 26 4YY 0.00148 0.00187 0.01470 -0.00664 -0.00003 27 4ZZ -0.06397 0.03365 0.02581 0.00102 -0.00001 28 4XY -0.01433 0.00580 0.02152 0.00452 0.00001 29 4XZ -0.00001 0.00000 0.00002 0.00000 -0.00150 30 4YZ 0.00003 -0.00001 0.00000 -0.00001 0.00315 31 3 N 1S 0.00000 -0.08440 0.00000 0.00458 0.00000 32 2S 0.00000 0.14040 0.00000 -0.08089 -0.00009 33 2PX 0.00000 -0.16470 0.00000 -0.18107 -0.00013 34 2PY -0.17900 -0.00001 0.28111 0.00000 0.00003 35 2PZ -0.00006 0.00009 -0.00002 -0.00039 0.35039 36 3S -0.00002 2.12556 0.00004 1.07286 0.00147 37 3PX 0.00001 -1.39529 -0.00002 0.14761 0.00011 38 3PY -0.78203 -0.00002 1.04500 0.00000 0.00016 39 3PZ -0.00013 0.00050 0.00009 0.00007 -0.07197 40 4XX 0.00000 -0.03254 0.00000 0.08898 0.00008 41 4YY 0.00000 -0.01164 0.00000 -0.00370 0.00001 42 4ZZ 0.00000 -0.00268 0.00000 -0.06911 -0.00006 43 4XY 0.03681 0.00000 0.03935 0.00000 0.00000 44 4XZ -0.00001 0.00002 0.00000 0.00005 -0.07463 45 4YZ -0.00002 0.00000 -0.00003 0.00001 0.00000 46 4 Br 1S 0.00000 -0.00775 0.00000 0.00013 0.00000 47 2S 0.00000 0.06642 0.00000 -0.00868 -0.00001 48 3S 0.00000 -0.10997 0.00000 0.02604 0.00003 49 4S 0.00000 -0.09611 0.00000 -0.00697 -0.00001 50 5S -0.00001 0.66715 0.00000 0.11115 0.00014 51 6S 0.00002 -0.99319 0.00001 -0.25874 -0.00032 52 7PX 0.00000 0.03251 0.00000 -0.09180 -0.00013 53 7PY -0.02042 0.00000 0.01613 0.00000 0.00000 54 7PZ 0.00000 -0.00001 0.00000 0.00007 -0.02723 55 8PX 0.00000 -0.10345 0.00000 0.29506 0.00042 56 8PY 0.06436 0.00000 -0.05177 0.00000 -0.00001 57 8PZ 0.00000 0.00003 0.00001 -0.00024 0.08781 58 9PX 0.00000 0.30576 0.00000 -0.99053 -0.00142 59 9PY -0.15499 0.00000 0.16708 0.00000 0.00004 60 9PZ -0.00001 -0.00009 -0.00002 0.00081 -0.30030 61 10PX 0.00000 -0.62671 -0.00001 1.23204 0.00172 62 10PY 0.01599 0.00000 -0.18977 0.00000 -0.00004 63 10PZ 0.00002 0.00019 0.00001 -0.00092 0.31836 64 11XX 0.00000 0.06689 0.00000 -0.05839 -0.00019 65 11YY 0.00000 0.02810 0.00000 -0.07673 -0.00013 66 11ZZ 0.00000 0.06483 0.00000 0.09315 0.00027 67 11XY 0.06274 0.00000 0.07515 0.00000 0.00000 68 11XZ -0.00001 0.00001 0.00001 0.00034 -0.19641 69 11YZ -0.00002 0.00000 0.00000 -0.00003 0.00000 70 12XX 0.00000 0.36619 0.00000 0.08502 0.00064 71 12YY 0.00000 0.39572 0.00000 0.30380 0.00056 72 12ZZ 0.00000 0.23393 0.00000 -0.48760 -0.00132 73 12XY -0.28571 0.00000 -0.31755 0.00000 0.00001 74 12XZ 0.00003 -0.00010 -0.00003 -0.00150 0.90419 75 12YZ 0.00009 0.00001 0.00000 0.00012 0.00000 76 5 C 1S 0.02243 -0.00071 -0.04496 -0.00281 0.00000 77 2S 0.07231 -0.01850 0.04283 -0.06576 -0.00004 78 2PX 0.22731 -0.08765 0.11218 -0.17288 -0.00016 79 2PY -0.09941 0.15881 -0.11603 0.05714 0.00010 80 2PZ -0.00009 0.00004 0.00000 0.00001 0.00191 81 3S -1.48905 0.32257 0.99001 0.20018 0.00012 82 3PX -0.20359 0.55569 1.17996 0.40445 0.00039 83 3PY -0.78711 0.18326 -0.27524 0.06973 -0.00003 84 3PZ -0.00055 -0.00009 -0.00004 -0.00003 0.03088 85 4XX -0.00090 -0.01351 -0.03401 -0.00784 0.00000 86 4YY 0.00750 0.02545 0.00349 -0.00212 0.00001 87 4ZZ 0.00204 -0.00992 0.02203 -0.00421 -0.00001 88 4XY -0.00109 -0.03511 0.01309 -0.01468 -0.00002 89 4XZ 0.00002 -0.00001 -0.00002 0.00001 -0.01024 90 4YZ 0.00001 0.00001 0.00001 0.00001 -0.00462 91 6 H 1S 0.01238 -0.04688 0.04082 0.01563 -0.03202 92 2S 0.10837 0.16132 0.00147 0.06266 0.02919 93 7 H 1S 0.01229 -0.04692 0.04082 0.01553 0.03202 94 2S 0.10885 0.16150 0.00141 0.06279 -0.02905 95 8 C 1S -0.02242 -0.00072 0.04496 -0.00281 0.00000 96 2S -0.07231 -0.01850 -0.04283 -0.06577 -0.00009 97 2PX -0.22731 -0.08765 -0.11219 -0.17288 -0.00020 98 2PY -0.09941 -0.15881 -0.11603 -0.05714 -0.00010 99 2PZ 0.00005 0.00009 -0.00006 0.00007 0.00191 100 3S 1.48904 0.32263 -0.99000 0.20018 0.00030 101 3PX 0.20357 0.55573 -1.17995 0.40445 0.00055 102 3PY -0.78711 -0.18326 -0.27525 -0.06973 -0.00017 103 3PZ -0.00014 0.00001 0.00031 -0.00018 0.03088 104 4XX 0.00090 -0.01351 0.03401 -0.00784 -0.00002 105 4YY -0.00750 0.02545 -0.00349 -0.00212 0.00000 106 4ZZ -0.00204 -0.00992 -0.02203 -0.00421 0.00000 107 4XY -0.00109 0.03511 0.01310 0.01468 0.00003 108 4XZ 0.00000 0.00000 -0.00002 0.00001 -0.01024 109 4YZ -0.00001 0.00001 -0.00002 0.00000 0.00462 110 9 H 1S -0.01233 -0.04695 -0.04076 0.01559 -0.03201 111 2S -0.10856 0.16166 -0.00150 0.06275 0.02924 112 10 C 1S -0.03711 0.02457 -0.01218 -0.00760 -0.00001 113 2S -0.06696 -0.04935 0.04770 0.12897 0.00020 114 2PX -0.05891 -0.12606 -0.51750 0.03487 0.00007 115 2PY 0.13288 0.20401 0.14442 -0.07580 -0.00011 116 2PZ 0.00000 0.00010 0.00026 -0.00007 0.08141 117 3S 1.70409 -0.49644 -0.03607 -0.32680 -0.00065 118 3PX 1.16410 0.24902 -1.30860 0.04212 -0.00014 119 3PY 1.35636 2.02309 -0.16213 0.61361 0.00096 120 3PZ -0.00031 0.00001 0.00032 0.00021 -0.15501 121 4XX -0.02121 -0.00615 0.00659 -0.02931 -0.00002 122 4YY 0.01210 0.00340 0.00350 0.02436 0.00003 123 4ZZ 0.02050 0.00258 -0.01055 0.00904 0.00000 124 4XY 0.00184 -0.01623 -0.01819 0.00178 -0.00001 125 4XZ 0.00001 0.00000 -0.00001 0.00000 0.01477 126 4YZ 0.00000 0.00001 0.00001 0.00003 -0.02413 127 11 O 1S 0.08225 0.05378 -0.02175 0.00963 0.00001 128 2S -0.04946 -0.03096 -0.00178 -0.01940 -0.00004 129 2PX -0.00489 0.13629 0.10650 0.05265 0.00009 130 2PY 0.09471 -0.03078 -0.02587 -0.01202 -0.00002 131 2PZ 0.00002 -0.00005 -0.00005 -0.00007 0.03598 132 3S -1.86102 -1.32944 0.55871 -0.28218 -0.00033 133 3PX 0.18970 0.32498 0.19995 0.10145 0.00017 134 3PY 0.71438 0.33246 -0.30387 0.05825 0.00004 135 3PZ -0.00005 -0.00011 -0.00006 -0.00006 0.02068 136 4XX 0.05067 0.03996 -0.00206 -0.00414 -0.00001 137 4YY -0.00148 0.00187 -0.01470 -0.00664 -0.00001 138 4ZZ 0.06397 0.03365 -0.02581 0.00103 -0.00001 139 4XY -0.01433 -0.00580 0.02152 -0.00452 -0.00001 140 4XZ 0.00001 0.00000 -0.00001 0.00000 -0.00150 141 4YZ 0.00000 0.00000 -0.00001 0.00000 -0.00315 142 12 H 1S -0.01234 -0.04685 -0.04088 0.01557 0.03204 143 2S -0.10867 0.16115 -0.00136 0.06270 -0.02901 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.44291 0.44961 0.45572 0.47137 0.50011 1 1 C 1S 0.00000 0.01839 0.00001 -0.03414 0.01326 2 2S -0.00002 -0.07788 0.00010 0.04997 -0.07142 3 2PX 0.00017 -0.15634 0.00005 0.07014 -0.17622 4 2PY -0.00005 0.01378 -0.00012 0.18764 0.12632 5 2PZ 0.18678 -0.00016 0.49781 0.00020 0.00003 6 3S 0.00004 -0.06765 -0.00022 0.32012 0.61544 7 3PX -0.00029 0.18564 -0.00048 0.65729 0.49406 8 3PY -0.00022 0.34129 -0.00025 0.99580 1.11945 9 3PZ -0.25722 0.00027 -0.57056 -0.00027 -0.00007 10 4XX 0.00000 0.01719 0.00003 -0.01031 0.03380 11 4YY 0.00000 0.01296 0.00002 -0.02149 0.04305 12 4ZZ 0.00000 -0.02091 -0.00001 0.01056 -0.03080 13 4XY 0.00000 -0.00529 0.00001 -0.03927 -0.02135 14 4XZ -0.00597 -0.00001 0.00628 0.00003 -0.00001 15 4YZ -0.00253 0.00001 -0.00175 0.00001 0.00004 16 2 O 1S 0.00001 -0.01827 0.00000 -0.01809 -0.02692 17 2S -0.00002 0.00518 0.00002 0.02744 -0.01396 18 2PX 0.00000 -0.13258 -0.00003 -0.06224 -0.19181 19 2PY -0.00002 0.01275 0.00000 -0.04514 0.02299 20 2PZ 0.03061 0.00002 0.03176 0.00006 0.00014 21 3S -0.00014 0.30041 -0.00011 0.40000 0.57797 22 3PX 0.00009 -0.05985 0.00012 -0.26430 -0.17488 23 3PY -0.00005 0.12659 0.00001 0.07956 0.14249 24 3PZ 0.01877 0.00003 0.06094 0.00015 0.00012 25 4XX -0.00001 -0.00497 0.00000 -0.01545 -0.00948 26 4YY 0.00000 -0.02469 -0.00002 0.01073 -0.05332 27 4ZZ 0.00001 -0.02051 0.00003 -0.00348 -0.03163 28 4XY 0.00001 0.00266 0.00002 0.00143 0.01336 29 4XZ -0.00945 0.00000 -0.01433 0.00001 0.00000 30 4YZ 0.00957 -0.00001 0.02996 0.00002 -0.00001 31 3 N 1S 0.00000 -0.00022 0.00000 0.00000 0.00000 32 2S 0.00000 0.11561 0.00006 0.00000 0.00000 33 2PX 0.00001 0.08499 0.00011 0.00000 0.00000 34 2PY -0.00002 0.00000 -0.00016 0.48746 0.07822 35 2PZ 0.00000 -0.00019 0.16849 0.00000 -0.00001 36 3S 0.00001 -0.73515 -0.00042 0.00004 0.00004 37 3PX 0.00002 -0.19327 -0.00001 -0.00002 -0.00001 38 3PY -0.00013 0.00000 -0.00043 0.67497 0.96930 39 3PZ 0.00000 -0.00001 0.17765 0.00013 0.00014 40 4XX -0.00001 -0.00096 -0.00001 0.00000 0.00000 41 4YY 0.00000 0.02313 0.00001 0.00000 0.00000 42 4ZZ 0.00000 0.02498 0.00002 0.00000 0.00000 43 4XY 0.00001 0.00000 0.00001 -0.00096 -0.03175 44 4XZ 0.00000 0.00002 -0.00589 -0.00001 -0.00002 45 4YZ 0.01783 0.00000 0.00000 -0.00001 0.00000 46 4 Br 1S 0.00000 0.00177 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00628 -0.00001 0.00000 0.00000 48 3S 0.00000 -0.00327 0.00000 0.00000 0.00000 49 4S 0.00000 0.03234 0.00002 0.00000 0.00000 50 5S -0.00002 -0.12644 -0.00011 -0.00001 -0.00001 51 6S 0.00004 0.22484 0.00020 0.00002 0.00001 52 7PX 0.00000 0.03776 0.00005 0.00000 0.00000 53 7PY 0.00001 0.00000 0.00000 -0.06382 0.08833 54 7PZ 0.00000 -0.00004 0.07811 0.00003 0.00007 55 8PX -0.00001 -0.12103 -0.00015 0.00000 0.00000 56 8PY -0.00002 0.00000 0.00001 0.20554 -0.28433 57 8PZ 0.00000 0.00013 -0.25124 -0.00008 -0.00024 58 9PX 0.00004 0.39554 0.00051 0.00000 0.00000 59 9PY 0.00008 0.00000 -0.00001 -0.68611 0.94601 60 9PZ 0.00000 -0.00044 0.82594 0.00027 0.00079 61 10PX -0.00004 -0.57064 -0.00059 -0.00001 0.00000 62 10PY -0.00008 0.00000 0.00002 0.64107 -0.96738 63 10PZ 0.00000 0.00048 -0.77910 -0.00026 -0.00077 64 11XX 0.00000 0.01295 0.00001 0.00000 0.00000 65 11YY 0.00004 -0.16067 -0.00007 0.00000 0.00000 66 11ZZ -0.00004 0.15742 0.00006 0.00000 0.00000 67 11XY -0.00005 0.00000 0.00004 -0.12082 -0.04717 68 11XZ 0.00000 0.00008 0.00564 0.00000 -0.00003 69 11YZ -0.20899 -0.00004 0.00000 0.00002 0.00001 70 12XX -0.00003 0.04026 -0.00004 0.00000 -0.00001 71 12YY -0.00018 0.75470 0.00030 0.00000 0.00000 72 12ZZ 0.00018 -0.72634 -0.00029 0.00000 0.00000 73 12XY 0.00022 0.00000 -0.00021 0.57549 0.25994 74 12XZ 0.00000 -0.00041 -0.01799 0.00000 0.00013 75 12YZ 0.97306 0.00018 -0.00001 -0.00007 -0.00006 76 5 C 1S -0.00001 0.00099 -0.00001 0.01745 0.01866 77 2S 0.00005 0.00097 0.00003 -0.02136 0.07169 78 2PX 0.00002 0.13338 0.00007 0.10129 0.25393 79 2PY 0.00002 -0.09494 -0.00016 -0.10137 -0.00631 80 2PZ -0.06243 -0.00012 0.12143 -0.00006 -0.00021 81 3S -0.00002 0.04889 0.00014 -0.40043 -0.76737 82 3PX 0.00007 -0.19427 -0.00015 -0.11764 -0.71641 83 3PY 0.00022 0.01401 0.00066 -0.92951 -0.98423 84 3PZ 0.14735 0.00012 -0.09478 -0.00020 0.00003 85 4XX -0.00002 0.02238 0.00000 0.01514 0.03420 86 4YY 0.00001 -0.01787 0.00002 -0.00155 -0.00775 87 4ZZ 0.00001 -0.00382 -0.00001 -0.01208 -0.01712 88 4XY 0.00000 0.00967 0.00002 0.01232 0.00687 89 4XZ 0.00466 0.00002 -0.01847 -0.00001 0.00002 90 4YZ 0.00023 0.00001 -0.02903 0.00002 0.00004 91 6 H 1S 0.00458 0.00079 -0.11999 -0.01026 -0.04514 92 2S -0.00320 -0.03025 0.01438 -0.13899 -0.17157 93 7 H 1S -0.00454 0.00065 0.12000 -0.01017 -0.04533 94 2S 0.00328 -0.03026 -0.01433 -0.13900 -0.17154 95 8 C 1S 0.00001 0.00099 0.00001 -0.01745 -0.01866 96 2S -0.00001 0.00097 0.00005 0.02136 -0.07168 97 2PX 0.00002 0.13338 0.00026 -0.10128 -0.25392 98 2PY -0.00003 0.09494 0.00002 -0.10137 -0.00632 99 2PZ 0.06244 -0.00011 0.12143 -0.00005 -0.00012 100 3S -0.00018 0.04889 -0.00048 0.40043 0.76736 101 3PX -0.00016 -0.19427 -0.00036 0.11764 0.71639 102 3PY 0.00026 -0.01400 0.00051 -0.92951 -0.98422 103 3PZ -0.14735 0.00009 -0.09477 -0.00018 -0.00014 104 4XX 0.00001 0.02238 0.00001 -0.01514 -0.03420 105 4YY 0.00000 -0.01787 -0.00003 0.00155 0.00775 106 4ZZ -0.00001 -0.00382 0.00003 0.01208 0.01712 107 4XY 0.00000 -0.00967 0.00000 0.01232 0.00687 108 4XZ -0.00466 0.00001 -0.01847 0.00001 0.00004 109 4YZ 0.00023 -0.00002 0.02903 -0.00002 -0.00004 110 9 H 1S -0.00457 0.00080 -0.11999 0.01022 0.04535 111 2S 0.00321 -0.03032 0.01430 0.13902 0.17161 112 10 C 1S -0.00001 0.01839 0.00000 0.03414 -0.01326 113 2S 0.00003 -0.07788 -0.00006 -0.04996 0.07144 114 2PX -0.00012 -0.15634 0.00011 -0.07014 0.17623 115 2PY -0.00001 -0.01378 -0.00009 0.18763 0.12631 116 2PZ -0.18677 -0.00021 0.49781 0.00011 -0.00021 117 3S 0.00003 -0.06765 0.00032 -0.32017 -0.61548 118 3PX 0.00014 0.18564 0.00012 -0.65731 -0.49409 119 3PY -0.00029 -0.34129 -0.00074 0.99584 1.11947 120 3PZ 0.25721 0.00023 -0.57056 0.00018 0.00031 121 4XX 0.00001 0.01719 0.00002 0.01031 -0.03380 122 4YY 0.00000 0.01296 0.00000 0.02149 -0.04305 123 4ZZ 0.00000 -0.02091 -0.00002 -0.01056 0.03080 124 4XY 0.00000 0.00529 0.00002 -0.03927 -0.02135 125 4XZ 0.00597 -0.00002 0.00628 -0.00001 0.00001 126 4YZ -0.00253 0.00000 0.00175 0.00002 -0.00001 127 11 O 1S -0.00001 -0.01827 -0.00002 0.01809 0.02692 128 2S 0.00000 0.00518 0.00001 -0.02744 0.01396 129 2PX 0.00000 -0.13257 -0.00011 0.06224 0.19181 130 2PY 0.00000 -0.01275 0.00000 -0.04514 0.02299 131 2PZ -0.03061 0.00002 0.03176 -0.00001 -0.00001 132 3S 0.00017 0.30041 0.00039 -0.40000 -0.57796 133 3PX -0.00006 -0.05986 -0.00012 0.26431 0.17489 134 3PY -0.00005 -0.12659 -0.00011 0.07955 0.14249 135 3PZ -0.01877 -0.00002 0.06095 -0.00008 -0.00008 136 4XX 0.00000 -0.00497 -0.00002 0.01545 0.00948 137 4YY 0.00000 -0.02469 -0.00001 -0.01073 0.05332 138 4ZZ -0.00001 -0.02051 -0.00001 0.00348 0.03163 139 4XY 0.00001 -0.00266 -0.00001 0.00143 0.01336 140 4XZ 0.00945 0.00000 -0.01433 -0.00001 0.00001 141 4YZ 0.00957 0.00002 -0.02996 -0.00001 0.00001 142 12 H 1S 0.00456 0.00064 0.12000 0.01020 0.04512 143 2S -0.00327 -0.03020 -0.01441 0.13897 0.17150 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.50562 0.51506 0.57324 0.59495 0.59839 1 1 C 1S -0.00002 0.00137 0.02612 0.00005 -0.03386 2 2S 0.00000 0.38664 0.03881 -0.00002 0.13315 3 2PX 0.00021 0.16344 0.20687 -0.00038 -0.10777 4 2PY -0.00001 0.22411 -0.14132 0.00125 -0.18368 5 2PZ -0.26421 0.00026 -0.00100 -0.67421 -0.00102 6 3S -0.00023 -0.87112 0.59975 -0.00212 -0.34496 7 3PX -0.00082 -0.52528 -0.46334 0.00058 0.18084 8 3PY -0.00057 -0.15259 -1.02555 -0.00084 0.55358 9 3PZ 0.11850 -0.00006 0.00100 0.95535 0.00138 10 4XX -0.00002 0.09941 0.06332 -0.00006 -0.01655 11 4YY -0.00006 -0.02489 0.01246 0.00009 -0.05905 12 4ZZ 0.00002 -0.01690 -0.01733 -0.00003 0.02971 13 4XY 0.00003 0.00034 0.01546 -0.00020 0.07861 14 4XZ -0.01212 -0.00001 -0.00005 -0.01670 0.00000 15 4YZ 0.01830 -0.00001 -0.00001 -0.00034 -0.00004 16 2 O 1S 0.00001 -0.01466 0.02870 -0.00006 -0.00655 17 2S -0.00009 -0.06623 0.03283 -0.00003 0.07211 18 2PX 0.00017 0.03061 -0.03737 0.00004 -0.06869 19 2PY -0.00006 -0.05233 -0.01843 0.00043 -0.15177 20 2PZ 0.05840 -0.00006 -0.00022 -0.13337 -0.00022 21 3S -0.00002 0.48875 -0.83909 0.00075 0.26235 22 3PX 0.00016 -0.01976 0.29326 -0.00037 -0.04950 23 3PY 0.00001 0.24257 -0.29737 0.00052 0.16431 24 3PZ -0.01866 0.00009 -0.00023 -0.05714 0.00002 25 4XX -0.00003 -0.03406 0.00296 0.00001 0.01111 26 4YY 0.00003 -0.00228 0.03657 -0.00016 0.07419 27 4ZZ -0.00003 -0.05415 0.03361 -0.00007 0.00817 28 4XY -0.00001 0.00726 0.01608 0.00007 -0.04633 29 4XZ -0.00362 -0.00001 0.00001 0.01446 0.00000 30 4YZ -0.02288 0.00003 -0.00006 -0.04080 -0.00003 31 3 N 1S 0.00000 -0.01254 -0.03394 0.00005 0.00000 32 2S 0.00002 0.02730 0.16787 -0.00024 0.00000 33 2PX 0.00005 0.02868 -0.22159 0.00054 0.00000 34 2PY -0.00011 -0.00001 0.00000 0.00010 -0.02477 35 2PZ 0.09432 -0.00015 0.00011 0.00000 0.00001 36 3S 0.00033 0.93376 1.13736 -0.00039 0.00000 37 3PX 0.00000 -0.28631 0.27925 -0.00126 0.00000 38 3PY -0.00056 -0.00003 0.00000 -0.00056 0.24239 39 3PZ 0.02479 0.00013 -0.00007 0.00000 0.00013 40 4XX -0.00002 -0.00700 0.00255 0.00005 0.00000 41 4YY 0.00006 0.12720 0.04554 0.00003 0.00000 42 4ZZ -0.00002 -0.07969 0.00119 -0.00006 0.00000 43 4XY 0.00001 0.00000 0.00000 0.00008 -0.02269 44 4XZ -0.02445 -0.00002 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00007 0.03661 0.00007 46 4 Br 1S 0.00000 0.00044 -0.00279 0.00001 0.00000 47 2S 0.00000 -0.00409 0.01737 -0.00005 0.00000 48 3S 0.00000 0.00841 -0.01798 0.00005 0.00000 49 4S 0.00000 0.00047 -0.04617 0.00012 0.00000 50 5S -0.00011 -0.24169 0.26134 -0.00076 0.00000 51 6S 0.00024 0.55710 -0.53167 0.00160 0.00000 52 7PX 0.00003 -0.00883 -0.01376 0.00003 0.00000 53 7PY -0.00005 0.00000 0.00000 -0.00002 0.01439 54 7PZ 0.08113 -0.00003 0.00000 0.00000 -0.00002 55 8PX -0.00009 0.02809 0.04401 -0.00011 0.00000 56 8PY 0.00017 0.00000 0.00000 0.00007 -0.04645 57 8PZ -0.26139 0.00011 -0.00001 0.00000 0.00005 58 9PX 0.00031 -0.07547 -0.14595 0.00036 0.00000 59 9PY -0.00057 -0.00001 0.00000 -0.00023 0.15938 60 9PZ 0.87520 -0.00038 0.00002 0.00000 -0.00017 61 10PX -0.00033 -0.04557 0.40391 -0.00104 0.00000 62 10PY 0.00057 0.00001 0.00000 0.00026 -0.17922 63 10PZ -0.85518 0.00041 -0.00011 0.00000 0.00017 64 11XX -0.00001 0.02818 0.05250 -0.00008 0.00000 65 11YY -0.00001 -0.02505 -0.00794 0.00002 0.00000 66 11ZZ 0.00002 -0.01336 -0.02081 0.00000 0.00000 67 11XY 0.00004 0.00000 0.00000 -0.00002 -0.00976 68 11XZ -0.04999 0.00002 -0.00003 0.00000 0.00001 69 11YZ 0.00000 0.00002 -0.00007 -0.05807 -0.00010 70 12XX 0.00000 -0.24127 -0.24837 0.00031 0.00000 71 12YY 0.00001 0.00185 0.15433 -0.00042 0.00000 72 12ZZ -0.00016 -0.07026 0.20915 -0.00032 0.00000 73 12XY -0.00018 -0.00001 0.00000 0.00008 0.05553 74 12XZ 0.24013 -0.00012 0.00019 0.00000 -0.00003 75 12YZ 0.00000 -0.00007 0.00033 0.28167 0.00046 76 5 C 1S -0.00001 0.00235 -0.02817 -0.00001 0.03359 77 2S 0.00004 0.12928 0.15266 0.00028 -0.35361 78 2PX -0.00011 0.48239 0.22226 -0.00013 -0.15670 79 2PY 0.00032 0.23672 -0.56563 0.00163 -0.59178 80 2PZ -0.29563 0.00016 -0.00031 0.02779 -0.00023 81 3S 0.00006 -0.01535 -0.86387 0.00013 0.99738 82 3PX 0.00014 -0.61315 -0.06309 -0.00067 0.75418 83 3PY 0.00019 -0.36737 1.20509 -0.00368 1.35962 84 3PZ 0.46409 -0.00020 0.00070 -0.05755 0.00054 85 4XX -0.00003 0.03059 -0.02984 0.00018 -0.04707 86 4YY 0.00000 0.06239 -0.06426 -0.00004 0.05215 87 4ZZ 0.00004 -0.05451 0.06595 -0.00009 -0.00802 88 4XY -0.00002 0.00110 -0.04907 0.00009 -0.01829 89 4XZ 0.03519 0.00001 0.00004 0.01838 0.00003 90 4YZ 0.05478 0.00003 -0.00002 0.00327 0.00007 91 6 H 1S 0.22112 -0.13086 0.00396 0.11457 0.17617 92 2S 0.00841 -0.04805 0.20700 0.01611 0.34336 93 7 H 1S -0.22114 -0.13091 0.00336 -0.11509 0.17552 94 2S -0.00823 -0.04807 0.20694 -0.01770 0.34344 95 8 C 1S 0.00002 0.00235 -0.02817 0.00009 -0.03359 96 2S 0.00006 0.12928 0.15266 -0.00081 0.35361 97 2PX 0.00021 0.48241 0.22227 -0.00059 0.15670 98 2PY 0.00002 -0.23671 0.56563 0.00025 -0.59178 99 2PZ -0.29563 -0.00022 0.00018 -0.02779 -0.00037 100 3S -0.00022 -0.01539 -0.86388 0.00298 -0.99737 101 3PX -0.00037 -0.61318 -0.06311 0.00158 -0.75418 102 3PY 0.00059 0.36743 -1.20508 -0.00077 1.35963 103 3PZ 0.46409 0.00023 -0.00052 0.05754 0.00098 104 4XX 0.00005 0.03059 -0.02984 -0.00002 0.04707 105 4YY 0.00007 0.06239 -0.06426 0.00014 -0.05215 106 4ZZ -0.00009 -0.05451 0.06595 -0.00009 0.00802 107 4XY -0.00003 -0.00110 0.04907 -0.00001 -0.01829 108 4XZ 0.03519 -0.00004 0.00001 -0.01838 -0.00004 109 4YZ -0.05478 0.00006 -0.00006 0.00327 -0.00006 110 9 H 1S 0.22103 -0.13097 0.00347 -0.11452 -0.17591 111 2S 0.00820 -0.04810 0.20694 -0.01655 -0.34348 112 10 C 1S 0.00001 0.00137 0.02612 -0.00009 0.03386 113 2S 0.00019 0.38664 0.03881 0.00055 -0.13315 114 2PX -0.00011 0.16344 0.20687 -0.00029 0.10777 115 2PY -0.00022 -0.22411 0.14132 -0.00018 -0.18368 116 2PZ -0.26420 -0.00007 0.00082 0.67421 0.00123 117 3S -0.00019 -0.87108 0.59975 -0.00256 0.34495 118 3PX 0.00020 -0.52524 -0.46335 0.00065 -0.18083 119 3PY -0.00051 0.15253 1.02555 -0.00156 0.55357 120 3PZ 0.11850 0.00021 -0.00086 -0.95535 -0.00187 121 4XX 0.00005 0.09942 0.06333 -0.00006 0.01655 122 4YY 0.00002 -0.02489 0.01246 -0.00013 0.05905 123 4ZZ -0.00002 -0.01690 -0.01733 0.00007 -0.02971 124 4XY 0.00001 -0.00034 -0.01546 -0.00010 0.07861 125 4XZ -0.01212 -0.00004 0.00001 0.01670 0.00002 126 4YZ -0.01830 0.00002 0.00000 -0.00034 -0.00001 127 11 O 1S -0.00002 -0.01466 0.02870 -0.00006 0.00655 128 2S -0.00005 -0.06623 0.03282 0.00009 -0.07212 129 2PX -0.00009 0.03060 -0.03738 -0.00003 0.06869 130 2PY 0.00001 0.05233 0.01843 0.00022 -0.15177 131 2PZ 0.05840 -0.00006 0.00015 0.13337 0.00019 132 3S 0.00055 0.48877 -0.83908 0.00156 -0.26234 133 3PX -0.00014 -0.01977 0.29326 -0.00047 0.04950 134 3PY -0.00020 -0.24258 0.29737 -0.00084 0.16431 135 3PZ -0.01865 0.00001 -0.00003 0.05714 0.00015 136 4XX -0.00003 -0.03406 0.00296 0.00001 -0.01111 137 4YY -0.00004 -0.00229 0.03657 0.00008 -0.07419 138 4ZZ -0.00004 -0.05415 0.03361 -0.00003 -0.00818 139 4XY -0.00001 -0.00726 -0.01608 0.00008 -0.04633 140 4XZ -0.00362 -0.00001 0.00000 -0.01446 -0.00003 141 4YZ 0.02288 0.00000 -0.00005 -0.04080 -0.00007 142 12 H 1S -0.22123 -0.13081 0.00385 0.11514 -0.17578 143 2S -0.00844 -0.04803 0.20700 0.01727 -0.34332 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.62017 0.62894 0.63080 0.64703 0.71230 1 1 C 1S -0.01691 0.03428 0.00026 -0.03650 -0.05174 2 2S -0.44019 -0.05345 -0.00019 0.48919 0.26790 3 2PX 0.16739 -0.20009 -0.00133 0.04093 0.11591 4 2PY -0.56774 0.55506 0.00394 -0.16321 -0.15978 5 2PZ -0.00095 0.00269 -0.42264 -0.00030 -0.00027 6 3S 1.88117 -1.28015 -0.00885 -0.68785 -1.83259 7 3PX -0.19519 0.43636 0.00274 -0.47225 -0.41461 8 3PY 1.65058 -0.73127 -0.00725 0.71327 1.36521 9 3PZ 0.00171 -0.00548 0.92733 0.00072 0.00104 10 4XX -0.01680 -0.08902 -0.00047 0.00952 -0.02925 11 4YY -0.03270 0.08223 0.00052 -0.06297 -0.12271 12 4ZZ -0.00030 -0.01083 -0.00011 0.06095 0.05344 13 4XY 0.05027 -0.02269 -0.00024 0.07597 0.07071 14 4XZ 0.00004 0.00001 -0.00323 0.00000 0.00002 15 4YZ -0.00003 0.00007 -0.00417 -0.00006 -0.00007 16 2 O 1S 0.01404 -0.03084 -0.00018 -0.00321 -0.02055 17 2S -0.08200 0.13503 0.00089 0.05742 -0.03776 18 2PX 0.08251 -0.03245 -0.00043 0.11185 0.11229 19 2PY -0.13087 0.22230 0.00154 -0.20348 -0.28751 20 2PZ -0.00020 0.00068 -0.10259 -0.00011 -0.00009 21 3S 0.35265 -0.05697 -0.00137 0.51431 1.33989 22 3PX -0.04741 -0.09523 -0.00037 -0.02414 -0.22368 23 3PY -0.18934 0.25760 0.00151 0.24367 0.61147 24 3PZ -0.00015 0.00065 -0.10240 0.00004 0.00017 25 4XX -0.01485 0.03580 0.00021 0.01798 0.00830 26 4YY 0.02863 -0.05756 -0.00037 0.10107 0.09480 27 4ZZ -0.01849 0.03556 0.00025 -0.01164 -0.07379 28 4XY -0.03094 0.03398 0.00026 -0.05783 -0.05527 29 4XZ 0.00002 -0.00006 0.01134 -0.00003 -0.00003 30 4YZ -0.00002 0.00011 -0.02550 0.00003 0.00005 31 3 N 1S -0.01197 0.00000 0.00001 -0.02509 0.00000 32 2S -0.02774 0.00000 -0.00009 0.16254 0.00000 33 2PX -0.33581 0.00001 0.00024 0.19393 0.00000 34 2PY 0.00000 -0.02376 -0.00009 0.00000 0.22802 35 2PZ 0.00007 0.00003 -0.00241 -0.00005 -0.00007 36 3S -1.55055 0.00004 0.00171 0.16238 0.00000 37 3PX 1.32847 -0.00002 -0.00182 0.91405 0.00001 38 3PY 0.00001 -0.00696 -0.00056 0.00000 -0.50015 39 3PZ -0.00064 0.00158 -0.28673 -0.00050 -0.00011 40 4XX -0.09511 0.00000 0.00009 -0.00090 0.00000 41 4YY -0.10631 0.00000 0.00006 0.07561 0.00000 42 4ZZ 0.07530 0.00000 -0.00010 0.01420 0.00000 43 4XY 0.00000 0.08420 0.00050 0.00000 0.00621 44 4XZ 0.00007 -0.00007 0.01325 0.00002 0.00001 45 4YZ -0.00001 -0.00003 0.00000 0.00002 0.00001 46 4 Br 1S -0.00488 0.00000 0.00000 0.00175 0.00000 47 2S 0.03045 0.00000 -0.00002 -0.01107 0.00000 48 3S -0.03308 0.00000 0.00002 0.01312 0.00000 49 4S -0.07560 0.00000 0.00005 0.02361 0.00000 50 5S 0.48125 -0.00001 -0.00049 0.14085 0.00000 51 6S -1.06353 0.00002 0.00127 -0.61690 0.00000 52 7PX -0.02046 0.00000 0.00002 0.01041 0.00000 53 7PY 0.00000 0.00809 0.00003 0.00000 0.03354 54 7PZ 0.00004 -0.00024 0.04208 0.00002 0.00002 55 8PX 0.06519 0.00000 -0.00007 -0.03350 0.00000 56 8PY 0.00000 -0.02619 -0.00011 0.00000 -0.10904 57 8PZ -0.00014 0.00076 -0.13613 -0.00005 -0.00006 58 9PX -0.19756 0.00000 0.00023 0.09122 0.00000 59 9PY 0.00000 0.09340 0.00040 0.00000 0.40202 60 9PZ 0.00048 -0.00266 0.47443 0.00020 0.00023 61 10PX 0.66621 -0.00001 -0.00091 0.43920 0.00000 62 10PY 0.00000 -0.10403 -0.00042 0.00000 -0.45329 63 10PZ -0.00064 0.00271 -0.48323 -0.00037 -0.00026 64 11XX 0.01999 0.00000 -0.00010 0.13744 0.00000 65 11YY -0.00999 0.00000 0.00005 -0.10153 0.00000 66 11ZZ 0.03121 0.00000 0.00002 -0.05103 0.00000 67 11XY 0.00000 -0.03443 -0.00018 0.00000 -0.04396 68 11XZ -0.00003 0.00021 -0.03806 -0.00009 -0.00002 69 11YZ -0.00005 0.00002 0.00000 0.00000 0.00001 70 12XX -0.05636 -0.00001 0.00048 -0.77982 0.00000 71 12YY 0.24948 0.00000 -0.00046 0.57413 0.00000 72 12ZZ 0.05658 0.00000 -0.00032 0.31816 0.00000 73 12XY 0.00001 0.16850 0.00086 0.00000 0.20049 74 12XZ 0.00018 -0.00094 0.17174 0.00051 0.00012 75 12YZ 0.00024 -0.00011 0.00000 -0.00001 -0.00006 76 5 C 1S -0.00669 0.01238 0.00008 0.01566 -0.01124 77 2S 0.04744 -0.17925 -0.00116 0.00779 0.01111 78 2PX 0.21658 -0.44243 -0.00222 -0.27288 -0.33595 79 2PY 0.14773 -0.02926 -0.00092 0.10160 0.42729 80 2PZ 0.00049 -0.00174 0.30234 0.00009 0.00033 81 3S -0.23643 0.76142 0.00585 -0.40449 -0.91943 82 3PX -0.81745 1.39059 0.00829 0.31764 0.96344 83 3PY -0.57091 0.12667 0.00308 -0.03351 -1.50770 84 3PZ -0.00140 0.00445 -0.77935 -0.00014 -0.00099 85 4XX -0.05566 0.01036 0.00012 -0.02053 -0.01247 86 4YY 0.06343 -0.00168 0.00004 0.00445 -0.04175 87 4ZZ -0.01507 -0.00174 -0.00009 0.03330 0.02737 88 4XY 0.02478 0.01992 0.00011 -0.03437 -0.01521 89 4XZ -0.00003 0.00016 -0.02715 -0.00001 -0.00001 90 4YZ -0.00005 0.00054 -0.09593 -0.00008 -0.00007 91 6 H 1S -0.11019 0.07925 -0.26144 0.10517 0.02297 92 2S -0.23209 0.16969 -0.03918 0.13667 -0.01544 93 7 H 1S -0.10972 0.07630 0.26249 0.10549 0.02310 94 2S -0.23180 0.16924 0.04174 0.13654 -0.01513 95 8 C 1S -0.00669 -0.01238 -0.00009 0.01566 0.01124 96 2S 0.04745 0.17925 0.00113 0.00778 -0.01111 97 2PX 0.21660 0.44241 0.00246 -0.27289 0.33595 98 2PY -0.14773 -0.02926 -0.00054 -0.10159 0.42729 99 2PZ 0.00000 -0.00180 0.30234 0.00040 0.00030 100 3S -0.23647 -0.76142 -0.00499 -0.40448 0.91941 101 3PX -0.81752 -1.39054 -0.00777 0.31768 -0.96345 102 3PY 0.57090 0.12665 0.00208 0.03351 -1.50771 103 3PZ 0.00025 0.00471 -0.77935 -0.00107 -0.00092 104 4XX -0.05566 -0.01036 0.00001 -0.02053 0.01246 105 4YY 0.06343 0.00168 -0.00014 0.00445 0.04175 106 4ZZ -0.01507 0.00174 0.00008 0.03330 -0.02737 107 4XY -0.02478 0.01992 0.00014 0.03437 -0.01521 108 4XZ -0.00002 0.00015 -0.02715 0.00000 -0.00005 109 4YZ 0.00010 -0.00054 0.09593 0.00005 0.00008 110 9 H 1S -0.11019 -0.07627 -0.26247 0.10514 -0.02321 111 2S -0.23190 -0.16921 -0.04156 0.13644 0.01508 112 10 C 1S -0.01691 -0.03428 -0.00017 -0.03650 0.05174 113 2S -0.44019 0.05349 0.00029 0.48919 -0.26791 114 2PX 0.16740 0.20008 0.00086 0.04092 -0.11591 115 2PY 0.56777 0.55505 0.00260 0.16320 -0.15978 116 2PZ 0.00009 0.00217 -0.42265 -0.00024 -0.00009 117 3S 1.88122 1.28004 0.00608 -0.68788 1.83261 118 3PX -0.19522 -0.43637 -0.00179 -0.47224 0.41459 119 3PY -1.65063 -0.73122 -0.00342 -0.71326 1.36520 120 3PZ -0.00019 -0.00483 0.92734 0.00076 0.00037 121 4XX -0.01679 0.08902 0.00049 0.00951 0.02925 122 4YY -0.03270 -0.08223 -0.00043 -0.06297 0.12271 123 4ZZ -0.00030 0.01083 0.00003 0.06095 -0.05344 124 4XY -0.05028 -0.02269 -0.00005 -0.07597 0.07071 125 4XZ 0.00000 0.00000 -0.00323 0.00002 -0.00001 126 4YZ 0.00002 -0.00001 0.00417 0.00001 -0.00001 127 11 O 1S 0.01404 0.03084 0.00015 -0.00321 0.02055 128 2S -0.08201 -0.13502 -0.00076 0.05742 0.03776 129 2PX 0.08252 0.03245 0.00010 0.11185 -0.11229 130 2PY 0.13088 0.22230 0.00104 0.20348 -0.28751 131 2PZ 0.00004 0.00050 -0.10259 -0.00008 -0.00006 132 3S 0.35267 0.05697 0.00042 0.51431 -1.33988 133 3PX -0.04741 0.09523 0.00041 -0.02414 0.22368 134 3PY 0.18935 0.25758 0.00124 -0.24368 0.61146 135 3PZ 0.00001 0.00056 -0.10240 -0.00008 -0.00009 136 4XX -0.01485 -0.03580 -0.00020 0.01798 -0.00830 137 4YY 0.02864 0.05756 0.00023 0.10107 -0.09480 138 4ZZ -0.01849 -0.03556 -0.00021 -0.01164 0.07379 139 4XY 0.03094 0.03398 0.00016 0.05782 -0.05527 140 4XZ -0.00001 -0.00006 0.01134 0.00000 0.00004 141 4YZ -0.00001 -0.00014 0.02550 0.00000 0.00001 142 12 H 1S -0.10972 -0.07926 0.26146 0.10551 -0.02286 143 2S -0.23200 -0.16968 0.03936 0.13677 0.01548 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.73450 0.79656 0.81390 0.82017 0.82525 1 1 C 1S 0.00240 0.00000 0.00000 -0.00448 0.01485 2 2S 0.63442 -0.00067 0.00072 -0.22487 0.74764 3 2PX -0.31786 -0.00037 0.00063 -0.16161 0.36533 4 2PY -0.24457 -0.00023 0.00090 0.21988 0.06172 5 2PZ -0.00008 0.01287 -0.04843 0.00034 0.00016 6 3S -1.08220 0.00186 -0.00374 -0.16476 -1.55824 7 3PX 1.10899 0.00263 -0.00546 0.16633 -1.98719 8 3PY -0.13100 0.00173 -0.00220 0.26090 -1.45577 9 3PZ -0.00020 -0.34040 -0.36473 0.00093 0.00032 10 4XX 0.06208 -0.00006 0.00019 0.02903 0.05262 11 4YY 0.04230 0.00001 -0.00021 -0.09757 0.07185 12 4ZZ 0.00908 0.00000 -0.00003 0.00530 -0.02080 13 4XY 0.04374 0.00002 0.00023 0.10383 -0.04320 14 4XZ 0.00000 0.05019 -0.02739 0.00007 -0.00012 15 4YZ -0.00002 0.00482 -0.03181 0.00004 0.00009 16 2 O 1S 0.01903 0.00000 -0.00005 -0.01694 0.00725 17 2S -0.08335 0.00017 0.00037 0.30391 -0.26349 18 2PX -0.13099 0.00004 0.00020 0.05597 -0.01015 19 2PY -0.14217 0.00002 -0.00074 -0.31320 0.16081 20 2PZ -0.00009 0.16045 0.05650 -0.00014 0.00017 21 3S -0.11589 -0.00047 0.00086 -0.10084 0.34674 22 3PX 0.04770 -0.00048 0.00029 -0.28030 0.48508 23 3PY -0.15577 -0.00027 0.00213 0.72205 -0.20894 24 3PZ -0.00002 -0.08767 0.01906 0.00014 -0.00034 25 4XX -0.00029 0.00007 0.00012 0.10711 -0.09163 26 4YY 0.00625 -0.00002 0.00032 0.12087 -0.05178 27 4ZZ -0.03497 0.00009 -0.00002 0.09404 -0.12976 28 4XY -0.03710 -0.00004 0.00007 0.00033 0.02217 29 4XZ -0.00002 0.01840 -0.02216 0.00006 -0.00002 30 4YZ 0.00003 0.00562 -0.01307 0.00005 0.00002 31 3 N 1S 0.01419 0.00000 0.00004 0.00713 0.00000 32 2S 0.09195 0.00008 -0.00046 -0.09366 -0.00001 33 2PX -0.38948 -0.00007 -0.00126 -0.36893 -0.00002 34 2PY 0.00000 -0.00034 0.00053 -0.00001 0.17313 35 2PZ -0.00002 -0.46454 0.00000 0.00001 -0.00016 36 3S -0.48918 -0.00002 -0.00115 -0.16960 -0.00002 37 3PX -0.29354 0.00011 0.00230 0.76754 0.00005 38 3PY 0.00001 0.00257 -0.00489 0.00011 -1.82710 39 3PZ 0.00025 0.74038 0.00000 -0.00009 0.00022 40 4XX -0.00691 0.00000 -0.00033 -0.08554 -0.00001 41 4YY 0.02710 0.00001 0.00004 0.01774 0.00000 42 4ZZ 0.00256 0.00003 0.00000 0.00228 0.00000 43 4XY 0.00000 -0.00012 0.00027 -0.00001 0.10528 44 4XZ 0.00000 -0.05396 0.00000 0.00002 -0.00004 45 4YZ 0.00001 0.00000 0.04926 -0.00013 -0.00004 46 4 Br 1S -0.00102 0.00000 0.00000 -0.00024 0.00000 47 2S 0.00823 0.00000 0.00000 0.00271 0.00000 48 3S -0.01286 0.00000 0.00001 -0.00489 0.00000 49 4S -0.01413 0.00001 0.00000 -0.00547 0.00000 50 5S -0.01790 0.00003 -0.00026 0.09188 0.00001 51 6S 0.14658 -0.00004 -0.00007 -0.39785 -0.00003 52 7PX -0.00265 0.00000 0.00003 0.00561 0.00000 53 7PY 0.00000 -0.00003 0.00006 0.00000 0.02287 54 7PZ 0.00001 0.00040 0.00000 0.00000 -0.00001 55 8PX 0.00815 0.00001 -0.00009 -0.01927 0.00000 56 8PY 0.00000 0.00010 -0.00020 0.00000 -0.07535 57 8PZ -0.00004 -0.00138 0.00000 0.00000 0.00003 58 9PX -0.00095 -0.00003 0.00053 0.10793 0.00001 59 9PY 0.00000 -0.00041 0.00083 -0.00002 0.32249 60 9PZ 0.00013 0.01762 0.00000 -0.00001 -0.00009 61 10PX -0.22326 -0.00004 0.00003 0.18263 0.00001 62 10PY 0.00000 0.00050 -0.00110 0.00003 -0.43568 63 10PZ -0.00010 -0.13819 0.00000 -0.00012 0.00006 64 11XX -0.07926 0.00000 -0.00015 -0.02185 0.00000 65 11YY 0.07110 -0.00001 0.00007 0.01883 0.00000 66 11ZZ 0.02647 0.00001 0.00007 0.01144 0.00000 67 11XY 0.00000 0.00009 -0.00020 0.00001 -0.08180 68 11XZ 0.00002 -0.02205 0.00000 0.00001 0.00000 69 11YZ 0.00000 0.00000 0.01311 -0.00003 0.00003 70 12XX 0.47453 0.00007 0.00034 0.04350 0.00000 71 12YY -0.35437 0.00005 -0.00047 -0.03914 0.00000 72 12ZZ -0.12173 -0.00003 -0.00046 0.00051 0.00000 73 12XY 0.00000 -0.00039 0.00092 -0.00003 0.38148 74 12XZ -0.00011 0.16040 0.00000 0.00003 0.00002 75 12YZ -0.00002 0.00000 -0.06556 0.00016 -0.00012 76 5 C 1S 0.01710 -0.00001 -0.00004 -0.01561 0.00668 77 2S 0.12394 0.00007 0.00073 0.26887 -0.01569 78 2PX 0.12700 -0.00018 -0.00027 -0.14890 0.05909 79 2PY 0.10278 0.00033 -0.00043 -0.10172 -0.13547 80 2PZ -0.00008 -0.56122 -0.84431 0.00272 0.00125 81 3S 0.46380 -0.00032 -0.00134 -0.48768 0.11855 82 3PX 0.47164 0.00111 -0.00093 0.34094 -0.48260 83 3PY -0.09897 -0.00191 0.00320 0.13013 1.40118 84 3PZ 0.00048 0.89554 2.56225 -0.00804 -0.00371 85 4XX 0.03650 -0.00002 -0.00005 -0.00939 0.00263 86 4YY -0.00404 0.00001 0.00027 0.05188 0.02000 87 4ZZ 0.02168 -0.00002 -0.00008 -0.00521 -0.00616 88 4XY -0.03219 0.00000 -0.00029 -0.10605 0.00205 89 4XZ 0.00001 -0.08380 -0.01423 0.00010 0.00017 90 4YZ -0.00001 -0.07975 -0.02961 0.00014 -0.00003 91 6 H 1S 0.21327 -0.37101 -0.16148 -0.21483 0.03459 92 2S 0.09375 0.84344 1.37546 0.41213 0.11338 93 7 H 1S 0.21320 0.37104 0.15990 -0.21632 0.03347 94 2S 0.09344 -0.84335 -1.37248 0.42153 0.11832 95 8 C 1S 0.01710 0.00000 -0.00007 -0.01561 -0.00668 96 2S 0.12393 -0.00002 0.00070 0.26887 0.01572 97 2PX 0.12700 -0.00008 -0.00037 -0.14890 -0.05911 98 2PY -0.10278 0.00043 -0.00044 0.10173 -0.13546 99 2PZ 0.00004 -0.56122 0.84431 -0.00276 -0.00287 100 3S 0.46381 0.00013 -0.00140 -0.48767 -0.11861 101 3PX 0.47162 -0.00066 0.00166 0.34089 0.48264 102 3PY 0.09894 -0.00213 0.00474 -0.13029 1.40116 103 3PZ -0.00059 0.89555 -2.56224 0.00805 0.00698 104 4XX 0.03650 -0.00004 -0.00003 -0.00939 -0.00263 105 4YY -0.00404 -0.00001 0.00014 0.05189 -0.01999 106 4ZZ 0.02168 0.00006 -0.00006 -0.00521 0.00616 107 4XY 0.03219 0.00005 0.00029 0.10605 0.00206 108 4XZ -0.00003 -0.08380 0.01422 -0.00011 -0.00028 109 4YZ -0.00002 0.07975 -0.02960 0.00012 0.00023 110 9 H 1S 0.21318 -0.37112 0.15986 -0.21639 -0.03540 111 2S 0.09348 0.84351 -1.37314 0.42167 -0.11101 112 10 C 1S 0.00240 0.00001 -0.00006 -0.00447 -0.01485 113 2S 0.63443 0.00074 -0.00251 -0.22477 -0.74766 114 2PX -0.31786 0.00043 -0.00134 -0.16156 -0.36535 115 2PY 0.24457 -0.00018 -0.00048 -0.21988 0.06170 116 2PZ 0.00006 0.01287 0.04843 -0.00019 -0.00008 117 3S -1.08220 -0.00177 0.00277 -0.16496 1.55822 118 3PX 1.10897 -0.00273 0.00573 0.16609 1.98721 119 3PY 0.13103 0.00202 -0.00549 -0.26073 -1.45580 120 3PZ -0.00015 -0.34040 0.36473 -0.00106 -0.00149 121 4XX 0.06208 0.00010 -0.00004 0.02904 -0.05262 122 4YY 0.04230 0.00003 -0.00048 -0.09756 -0.07186 123 4ZZ 0.00908 -0.00005 0.00004 0.00530 0.02080 124 4XY -0.04374 0.00005 -0.00048 -0.10382 -0.04322 125 4XZ 0.00000 0.05019 0.02739 -0.00005 0.00014 126 4YZ 0.00002 -0.00481 -0.03181 0.00013 0.00007 127 11 O 1S 0.01903 0.00001 -0.00009 -0.01694 -0.00725 128 2S -0.08335 -0.00032 0.00155 0.30388 0.26352 129 2PX -0.13100 0.00008 0.00025 0.05596 0.01016 130 2PY 0.14217 -0.00016 0.00143 0.31318 0.16084 131 2PZ 0.00001 0.16045 -0.05650 0.00016 0.00021 132 3S -0.11590 0.00040 -0.00038 -0.10079 -0.34674 133 3PX 0.04771 0.00048 -0.00229 -0.28024 -0.48511 134 3PY 0.15577 0.00009 -0.00297 -0.72202 -0.20903 135 3PZ -0.00003 -0.08767 -0.01906 0.00010 0.00008 136 4XX -0.00029 -0.00010 0.00058 0.10710 0.09164 137 4YY 0.00625 -0.00006 0.00051 0.12086 0.05179 138 4ZZ -0.03497 -0.00016 0.00055 0.09402 0.12977 139 4XY 0.03710 -0.00005 0.00008 -0.00034 0.02217 140 4XZ 0.00000 0.01840 0.02216 -0.00006 0.00001 141 4YZ -0.00001 -0.00562 -0.01307 0.00004 0.00000 142 12 H 1S 0.21329 0.37093 -0.16152 -0.21475 -0.03270 143 2S 0.09371 -0.84328 1.37478 0.41202 -0.12058 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.86525 0.87621 0.88069 0.89221 0.91517 1 1 C 1S 0.02109 0.00000 -0.00002 0.00239 -0.02387 2 2S 0.39213 -0.00023 -0.00091 0.45633 -0.04926 3 2PX -0.23077 0.00033 0.00031 0.33705 0.27936 4 2PY -0.19365 0.00087 0.00057 -0.18971 -0.00512 5 2PZ -0.00022 -0.07441 0.03423 -0.00017 -0.00007 6 3S -0.38003 -0.00070 0.00186 -1.10597 -0.42559 7 3PX 2.00329 -0.00538 -0.00419 -0.81044 -1.01551 8 3PY 0.76383 -0.00401 -0.00202 0.02358 -0.46073 9 3PZ 0.00022 0.40753 -0.33477 0.00062 0.00035 10 4XX -0.02854 0.00025 0.00014 0.02583 -0.02816 11 4YY 0.13794 -0.00029 -0.00023 0.00853 -0.07059 12 4ZZ -0.00308 -0.00007 -0.00005 -0.01272 0.02524 13 4XY -0.02039 0.00003 -0.00003 0.01104 0.05373 14 4XZ 0.00058 0.16075 0.04048 0.00012 0.00021 15 4YZ 0.00013 0.01968 0.00775 0.00003 -0.00003 16 2 O 1S 0.00847 -0.00002 -0.00002 0.00111 0.00500 17 2S -0.16257 0.00039 0.00027 -0.07125 0.06314 18 2PX -0.13374 0.00036 0.00037 -0.02484 0.14604 19 2PY 0.19214 -0.00026 -0.00009 -0.01343 -0.24812 20 2PZ -0.00026 -0.21335 0.15777 -0.00002 -0.00022 21 3S 0.13080 -0.00071 -0.00061 0.45218 -0.03922 22 3PX -0.04945 0.00021 0.00002 0.19914 0.03837 23 3PY -0.58594 0.00135 0.00074 -0.02831 0.45867 24 3PZ 0.00006 0.11785 -0.09546 -0.00014 0.00017 25 4XX -0.03781 0.00007 0.00002 -0.02091 0.06032 26 4YY -0.09334 0.00018 0.00008 0.04573 0.07876 27 4ZZ -0.06072 0.00015 0.00013 -0.09134 0.00844 28 4XY -0.02712 0.00009 0.00010 -0.03000 -0.02425 29 4XZ 0.00021 0.03929 0.02977 0.00001 0.00003 30 4YZ 0.00010 0.02150 0.01458 0.00008 0.00007 31 3 N 1S 0.00000 -0.00004 -0.00003 0.03145 0.01380 32 2S 0.00000 0.00030 0.00008 -0.04642 -0.06315 33 2PX 0.00000 -0.00005 -0.00015 0.05253 -0.07463 34 2PY -0.17474 0.00051 0.00043 0.00000 0.00001 35 2PZ -0.00194 0.00002 -0.75102 -0.00041 -0.00052 36 3S 0.00000 0.00009 -0.00028 -0.02623 0.63165 37 3PX 0.00000 0.00103 0.00144 -1.03258 -0.75412 38 3PY 1.39673 -0.00536 -0.00352 0.00001 -0.00006 39 3PZ 0.00345 -0.00003 1.35352 0.00102 0.00129 40 4XX 0.00000 0.00003 0.00000 0.01682 0.00257 41 4YY 0.00000 0.00000 -0.00008 0.05214 0.06401 42 4ZZ 0.00000 0.00003 0.00007 -0.04444 -0.04129 43 4XY -0.01497 0.00013 0.00006 0.00000 0.00000 44 4XZ -0.00005 0.00000 -0.02579 -0.00003 -0.00003 45 4YZ -0.00035 -0.11648 0.00000 -0.00010 -0.00011 46 4 Br 1S 0.00000 -0.00001 -0.00001 0.00528 0.00433 47 2S 0.00000 0.00006 0.00004 -0.04123 -0.03244 48 3S 0.00000 -0.00009 -0.00006 0.06246 0.04698 49 4S 0.00000 -0.00009 -0.00007 0.07341 0.06104 50 5S 0.00001 0.00191 0.00147 -1.33489 -1.02363 51 6S -0.00002 -0.00416 -0.00320 2.94664 2.19876 52 7PX 0.00000 -0.00004 -0.00002 0.02382 0.01803 53 7PY -0.01854 0.00008 0.00005 0.00000 0.00000 54 7PZ 0.00002 0.00000 0.00673 -0.00001 0.00000 55 8PX 0.00000 0.00013 0.00008 -0.07881 -0.05994 56 8PY 0.06076 -0.00027 -0.00016 0.00000 0.00000 57 8PZ -0.00008 0.00000 -0.02225 0.00002 0.00001 58 9PX 0.00000 -0.00065 -0.00042 0.39255 0.30769 59 9PY -0.24531 0.00110 0.00066 0.00000 0.00000 60 9PZ 0.00038 0.00000 0.11474 -0.00008 -0.00004 61 10PX 0.00001 0.00191 0.00137 -1.39033 -1.01203 62 10PY 0.30377 -0.00147 -0.00087 0.00000 0.00000 63 10PZ -0.00105 0.00001 -0.37701 0.00028 0.00008 64 11XX 0.00000 0.00020 0.00013 -0.13981 -0.10432 65 11YY 0.00000 0.00000 -0.00002 0.01067 0.00826 66 11ZZ 0.00000 -0.00007 -0.00002 0.04238 0.03216 67 11XY 0.02822 -0.00019 -0.00010 0.00000 0.00000 68 11XZ -0.00017 0.00000 -0.06281 0.00004 0.00001 69 11YZ -0.00007 -0.01908 0.00000 -0.00002 -0.00002 70 12XX 0.00000 -0.00033 -0.00010 0.28910 0.19277 71 12YY 0.00000 0.00100 0.00083 -0.72214 -0.53365 72 12ZZ 0.00000 0.00138 0.00077 -0.90025 -0.67248 73 12XY -0.12019 0.00088 0.00045 0.00000 0.00000 74 12XZ 0.00109 -0.00001 0.40979 -0.00024 -0.00003 75 12YZ 0.00035 0.09480 0.00000 0.00009 0.00010 76 5 C 1S 0.02602 -0.00007 -0.00007 -0.01919 0.00124 77 2S -0.31666 0.00192 0.00165 0.16337 -0.72819 78 2PX 0.04237 -0.00023 -0.00035 -0.26543 0.18850 79 2PY 0.33028 -0.00121 -0.00118 -0.16787 0.03860 80 2PZ 0.00114 0.00295 0.39250 0.00049 0.00045 81 3S 0.82166 -0.00318 -0.00338 -0.62002 0.88054 82 3PX 0.93180 -0.00182 -0.00169 0.20960 -0.43151 83 3PY -1.80362 0.00704 0.00549 0.13159 0.09690 84 3PZ -0.00445 -0.89880 -0.62750 -0.00190 -0.00199 85 4XX -0.00545 0.00016 0.00011 0.00797 -0.08847 86 4YY -0.04945 0.00027 0.00013 0.05162 -0.10434 87 4ZZ 0.03241 -0.00018 -0.00006 -0.05035 0.07080 88 4XY 0.02808 -0.00015 -0.00013 -0.01294 0.02532 89 4XZ -0.00051 -0.18309 0.01205 -0.00010 -0.00019 90 4YZ 0.00020 -0.03338 0.10592 0.00005 -0.00005 91 6 H 1S 0.33141 -0.51580 0.19674 -0.32702 0.26281 92 2S -0.52820 0.21233 -0.62583 0.40152 -0.65063 93 7 H 1S 0.33330 0.51345 -0.19898 -0.32663 0.26359 94 2S -0.52630 -0.20685 0.63046 0.40293 -0.64968 95 8 C 1S -0.02602 0.00008 0.00008 -0.01919 0.00124 96 2S 0.31667 -0.00032 -0.00107 0.16336 -0.72814 97 2PX -0.04237 0.00020 0.00047 -0.26543 0.18847 98 2PY 0.33028 -0.00102 -0.00123 0.16786 -0.03859 99 2PZ 0.00162 -0.00297 0.39250 0.00023 -0.00008 100 3S -0.82167 0.00177 0.00321 -0.61997 0.88038 101 3PX -0.93179 0.00340 0.00200 0.20960 -0.43144 102 3PY -1.80362 0.00591 0.00555 -0.13160 -0.09683 103 3PZ -0.00043 0.89883 -0.62749 0.00064 0.00138 104 4XX 0.00545 0.00014 -0.00003 0.00797 -0.08846 105 4YY 0.04945 -0.00007 -0.00009 0.05162 -0.10433 106 4ZZ -0.03241 -0.00003 0.00004 -0.05035 0.07080 107 4XY 0.02808 -0.00006 -0.00009 0.01294 -0.02532 108 4XZ 0.00055 0.18309 0.01205 0.00014 0.00025 109 4YZ -0.00041 -0.03337 -0.10592 -0.00002 -0.00014 110 9 H 1S -0.33019 0.51557 0.19900 -0.32638 0.26373 111 2S 0.52430 -0.21088 -0.63008 0.40196 -0.65027 112 10 C 1S -0.02109 0.00006 0.00005 0.00239 -0.02387 113 2S -0.39213 -0.00005 0.00045 0.45634 -0.04925 114 2PX 0.23076 -0.00160 -0.00102 0.33704 0.27936 115 2PY -0.19366 0.00034 0.00030 0.18971 0.00514 116 2PZ 0.00026 0.07441 0.03424 -0.00005 -0.00005 117 3S 0.38002 0.00164 -0.00010 -1.10601 -0.42554 118 3PX -2.00327 0.00889 0.00637 -0.81044 -1.01543 119 3PY 0.76383 -0.00293 -0.00224 -0.02355 0.46064 120 3PZ -0.00119 -0.40753 -0.33478 -0.00019 -0.00028 121 4XX 0.02854 -0.00019 -0.00010 0.02583 -0.02816 122 4YY -0.13795 0.00032 0.00033 0.00853 -0.07059 123 4ZZ 0.00308 0.00009 -0.00001 -0.01272 0.02524 124 4XY -0.02039 0.00007 0.00008 -0.01104 -0.05373 125 4XZ -0.00037 -0.16075 0.04048 -0.00014 -0.00013 126 4YZ 0.00003 0.01968 -0.00775 0.00003 0.00004 127 11 O 1S -0.00847 0.00002 0.00001 0.00111 0.00500 128 2S 0.16258 -0.00011 -0.00030 -0.07126 0.06314 129 2PX 0.13374 -0.00052 -0.00029 -0.02483 0.14603 130 2PY 0.19215 -0.00044 -0.00055 0.01343 0.24811 131 2PZ 0.00079 0.21334 0.15778 0.00031 0.00042 132 3S -0.13082 -0.00090 -0.00005 0.45218 -0.03922 133 3PX 0.04944 -0.00067 -0.00049 0.19913 0.03837 134 3PY -0.58594 0.00158 0.00150 0.02830 -0.45864 135 3PZ -0.00044 -0.11784 -0.09546 -0.00027 -0.00039 136 4XX 0.03781 -0.00004 -0.00005 -0.02091 0.06032 137 4YY 0.09334 -0.00029 -0.00028 0.04573 0.07876 138 4ZZ 0.06072 0.00011 -0.00007 -0.09134 0.00844 139 4XY -0.02712 0.00005 0.00003 0.02999 0.02426 140 4XZ -0.00003 -0.03929 0.02977 -0.00005 -0.00005 141 4YZ 0.00003 0.02150 -0.01458 0.00001 0.00001 142 12 H 1S -0.33454 -0.51368 -0.19673 -0.32726 0.26262 143 2S 0.53024 0.20826 0.62623 0.40246 -0.64992 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.92182 0.97026 1.01174 1.03628 1.06253 1 1 C 1S 0.01569 0.02568 -0.00002 0.00002 -0.00897 2 2S 0.06211 0.72726 -0.00008 0.00051 -0.24074 3 2PX -0.03515 -0.36402 0.00019 -0.00020 0.09895 4 2PY -0.21284 0.14753 -0.00007 0.00016 0.01729 5 2PZ -0.00016 0.00021 0.09722 -0.19538 0.00008 6 3S 0.85075 -3.70778 0.00031 -0.00273 0.65195 7 3PX 1.07461 0.49192 -0.00017 0.00017 -0.54086 8 3PY 1.31123 -1.52851 -0.00026 -0.00146 0.04544 9 3PZ 0.00032 -0.00064 -0.71523 0.78385 -0.00040 10 4XX -0.00782 0.12443 0.00001 0.00015 -0.08666 11 4YY 0.09473 -0.04075 -0.00010 -0.00003 0.04718 12 4ZZ -0.02036 -0.02351 0.00005 -0.00010 0.01050 13 4XY -0.01345 -0.02782 0.00001 -0.00003 0.06207 14 4XZ -0.00003 -0.00006 0.06042 0.11602 0.00002 15 4YZ 0.00006 0.00003 0.05522 -0.01056 0.00001 16 2 O 1S -0.00132 -0.00283 0.00001 0.00000 -0.00159 17 2S 0.02265 -0.22907 0.00011 -0.00017 -0.03699 18 2PX -0.15871 -0.06792 0.00032 0.00036 -0.52310 19 2PY 0.17988 -0.14202 0.00013 -0.00018 -0.21242 20 2PZ -0.00001 -0.00047 -0.60926 0.61014 -0.00018 21 3S 0.11328 0.38588 -0.00053 0.00035 0.05982 22 3PX 0.04126 -0.07364 -0.00030 -0.00055 0.82763 23 3PY -0.49016 0.34107 -0.00028 0.00047 0.34769 24 3PZ -0.00007 0.00070 0.92610 -0.95777 0.00035 25 4XX -0.02670 -0.03340 0.00005 -0.00001 0.02687 26 4YY -0.02065 -0.03097 0.00009 -0.00004 -0.07283 27 4ZZ -0.01183 -0.10183 0.00002 -0.00007 0.01584 28 4XY -0.02595 0.04547 -0.00003 0.00004 -0.05412 29 4XZ 0.00000 -0.00002 0.03605 0.01622 0.00000 30 4YZ 0.00000 -0.00001 -0.02118 0.04742 -0.00003 31 3 N 1S 0.00000 0.00000 -0.00001 0.00001 0.01504 32 2S 0.00000 0.00000 -0.00019 0.00024 0.41018 33 2PX 0.00000 0.00000 0.00003 -0.00001 0.18929 34 2PY -0.19929 0.43393 -0.00014 0.00028 0.00000 35 2PZ 0.00050 -0.00004 -0.24409 0.00000 -0.00023 36 3S 0.00003 -0.00001 0.00045 -0.00018 -0.64375 37 3PX -0.00002 0.00001 -0.00057 -0.00010 0.01847 38 3PY 1.60699 -2.31047 0.00044 -0.00182 -0.00002 39 3PZ -0.00092 0.00004 0.69775 0.00001 0.00044 40 4XX 0.00000 0.00000 -0.00001 0.00007 0.12357 41 4YY 0.00000 0.00000 -0.00007 0.00009 0.09788 42 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00474 43 4XY -0.03918 0.01764 0.00002 -0.00002 0.00000 44 4XZ 0.00002 -0.00001 -0.00284 0.00000 -0.00005 45 4YZ 0.00001 0.00001 0.00000 -0.11322 0.00006 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00566 47 2S 0.00000 0.00000 -0.00002 0.00000 0.03546 48 3S 0.00000 0.00000 0.00002 -0.00001 -0.03776 49 4S 0.00000 0.00000 0.00006 -0.00001 -0.09442 50 5S -0.00003 -0.00001 -0.00021 0.00003 0.33076 51 6S 0.00006 0.00001 0.00038 0.00000 -0.30994 52 7PX 0.00000 0.00000 0.00000 0.00000 -0.01413 53 7PY -0.00792 -0.00619 0.00001 0.00001 0.00000 54 7PZ 0.00000 0.00000 0.00450 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00001 0.04705 56 8PY 0.02588 0.02078 -0.00004 -0.00004 0.00000 57 8PZ 0.00000 0.00000 -0.01476 0.00000 -0.00001 58 9PX 0.00001 0.00000 0.00001 -0.00005 -0.20953 59 9PY -0.09483 -0.12558 0.00017 0.00013 0.00000 60 9PZ -0.00001 0.00001 0.06643 0.00000 0.00007 61 10PX -0.00003 0.00000 -0.00031 -0.00003 0.16665 62 10PY 0.01324 0.50445 -0.00033 0.00004 0.00001 63 10PZ 0.00019 -0.00001 -0.18136 0.00000 -0.00012 64 11XX 0.00000 0.00000 -0.00003 0.00000 0.03918 65 11YY 0.00000 0.00000 -0.00001 0.00001 0.02544 66 11ZZ 0.00000 0.00000 0.00002 -0.00001 -0.01669 67 11XY -0.01117 0.08717 -0.00005 0.00002 0.00000 68 11XZ 0.00004 0.00000 -0.02438 0.00000 -0.00003 69 11YZ 0.00000 -0.00003 0.00000 -0.00917 0.00001 70 12XX 0.00001 0.00000 0.00024 0.00004 -0.03809 71 12YY -0.00001 0.00000 -0.00001 -0.00004 -0.01104 72 12ZZ -0.00002 0.00000 -0.00017 0.00006 0.18911 73 12XY 0.10982 -0.57315 0.00027 -0.00020 0.00000 74 12XZ -0.00026 0.00000 0.16551 0.00000 0.00018 75 12YZ -0.00003 0.00018 0.00000 0.05036 -0.00005 76 5 C 1S -0.01254 0.00473 -0.00003 -0.00001 -0.01006 77 2S 0.69646 0.24073 -0.00043 -0.00032 -0.19507 78 2PX -0.38661 -0.08618 0.00013 0.00009 -0.01474 79 2PY -0.12007 -0.06101 -0.00008 -0.00013 0.05595 80 2PZ -0.00022 -0.00032 -0.10221 0.06643 0.00000 81 3S -2.16814 0.70562 0.00134 0.00191 0.07182 82 3PX 1.01805 1.14265 -0.00066 0.00037 -0.25476 83 3PY -0.96213 0.44893 0.00053 0.00104 -0.14262 84 3PZ 0.00019 0.00117 0.38277 -0.64880 0.00011 85 4XX 0.05875 0.12079 -0.00002 0.00003 -0.03772 86 4YY 0.02599 0.01748 -0.00007 -0.00002 0.02056 87 4ZZ -0.02146 -0.05701 0.00002 -0.00003 -0.01668 88 4XY -0.00004 -0.03574 0.00004 -0.00005 0.03366 89 4XZ 0.00002 0.00001 -0.08248 -0.04713 -0.00001 90 4YZ 0.00000 0.00002 0.09079 0.00261 0.00005 91 6 H 1S -0.35886 -0.05911 -0.00525 -0.09894 -0.07522 92 2S 0.79915 0.51225 0.17798 -0.13807 -0.14295 93 7 H 1S -0.35889 -0.05926 0.00510 0.09905 -0.07528 94 2S 0.79870 0.51130 -0.17853 0.13802 -0.14300 95 8 C 1S 0.01254 -0.00473 0.00000 -0.00002 -0.01006 96 2S -0.69652 -0.24073 0.00007 -0.00015 -0.19507 97 2PX 0.38662 0.08618 -0.00023 -0.00005 -0.01474 98 2PY -0.12007 -0.06101 0.00011 -0.00005 -0.05595 99 2PZ -0.00025 -0.00022 -0.10221 -0.06644 0.00000 100 3S 2.16821 -0.70563 -0.00001 -0.00061 0.07180 101 3PX -1.01808 -1.14265 0.00134 0.00001 -0.25477 102 3PY -0.96214 0.44892 0.00059 0.00073 0.14264 103 3PZ -0.00012 0.00065 0.38275 0.64880 0.00010 104 4XX -0.05876 -0.12079 0.00001 -0.00005 -0.03772 105 4YY -0.02600 -0.01748 0.00003 -0.00003 0.02056 106 4ZZ 0.02147 0.05701 -0.00003 0.00001 -0.01668 107 4XY -0.00004 -0.03574 -0.00001 -0.00002 -0.03366 108 4XZ -0.00005 0.00000 -0.08248 0.04713 -0.00005 109 4YZ 0.00003 -0.00001 -0.09079 0.00260 -0.00001 110 9 H 1S 0.35867 0.05911 -0.00529 0.09892 -0.07528 111 2S -0.79874 -0.51149 0.17858 0.13784 -0.14296 112 10 C 1S -0.01569 -0.02568 0.00001 -0.00001 -0.00897 113 2S -0.06213 -0.72725 0.00026 -0.00036 -0.24074 114 2PX 0.03517 0.36402 -0.00017 0.00019 0.09895 115 2PY -0.21284 0.14753 0.00015 0.00007 -0.01729 116 2PZ -0.00003 -0.00016 0.09722 0.19539 -0.00003 117 3S -0.85077 3.70780 -0.00197 0.00206 0.65199 118 3PX -1.07468 -0.49192 0.00080 0.00007 -0.54085 119 3PY 1.31127 -1.52852 0.00020 -0.00080 -0.04547 120 3PZ 0.00074 0.00001 -0.71521 -0.78386 -0.00003 121 4XX 0.00781 -0.12443 0.00005 -0.00016 -0.08666 122 4YY -0.09473 0.04075 -0.00002 0.00007 0.04718 123 4ZZ 0.02036 0.02351 -0.00003 0.00008 0.01050 124 4XY -0.01346 -0.02782 0.00001 -0.00007 -0.06207 125 4XZ 0.00001 0.00009 0.06043 -0.11602 0.00010 126 4YZ 0.00000 0.00000 -0.05522 -0.01057 -0.00001 127 11 O 1S 0.00132 0.00283 0.00000 0.00001 -0.00159 128 2S -0.02264 0.22907 -0.00005 0.00015 -0.03698 129 2PX 0.15871 0.06793 -0.00020 -0.00053 -0.52310 130 2PY 0.17990 -0.14202 0.00003 0.00014 0.21242 131 2PZ -0.00058 0.00001 -0.60924 -0.61016 0.00012 132 3S -0.11329 -0.38588 0.00015 -0.00043 0.05982 133 3PX -0.04125 0.07363 0.00011 0.00080 0.82763 134 3PY -0.49020 0.34108 0.00001 -0.00003 -0.34768 135 3PZ 0.00052 -0.00004 0.92608 0.95779 -0.00016 136 4XX 0.02670 0.03340 0.00002 0.00004 0.02687 137 4YY 0.02065 0.03098 0.00002 -0.00001 -0.07283 138 4ZZ 0.01183 0.10183 -0.00007 0.00009 0.01584 139 4XY -0.02595 0.04547 0.00001 0.00008 0.05413 140 4XZ -0.00002 0.00004 0.03605 -0.01622 0.00003 141 4YZ 0.00002 -0.00002 0.02117 0.04742 -0.00002 142 12 H 1S 0.35912 0.05926 0.00507 -0.09907 -0.07523 143 2S -0.79922 -0.51206 -0.17792 -0.13825 -0.14299 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.09140 1.20365 1.26616 1.27831 1.34617 1 1 C 1S 0.00043 0.03912 0.00334 0.01128 0.00003 2 2S 0.00927 0.30826 -0.15765 0.54711 -0.00016 3 2PX 0.17424 -0.17859 0.25623 -0.04361 0.00025 4 2PY 0.11277 0.04795 0.27516 0.10237 0.00025 5 2PZ -0.00007 0.00011 0.00009 -0.00014 -0.09537 6 3S 0.08423 -1.87085 2.51385 0.84366 -0.00009 7 3PX -1.06164 1.31199 -2.09934 2.55030 -0.00308 8 3PY -0.79626 0.54551 0.62811 0.01945 -0.00088 9 3PZ 0.00024 -0.00011 -0.00033 -0.00018 0.42875 10 4XX -0.04784 0.08265 -0.01753 0.04801 -0.00001 11 4YY 0.05808 0.03561 0.06903 0.06503 0.00015 12 4ZZ -0.00579 -0.08369 -0.00914 -0.02413 -0.00016 13 4XY 0.09727 0.04597 0.03013 0.08709 -0.00018 14 4XZ 0.00012 -0.00007 -0.00020 0.00019 0.30515 15 4YZ -0.00004 0.00020 0.00040 -0.00040 -0.24269 16 2 O 1S 0.00359 -0.01935 -0.00126 0.01893 0.00001 17 2S -0.04335 -0.12374 0.38413 -0.03634 0.00083 18 2PX -0.50785 -0.06459 -0.22472 0.23950 -0.00044 19 2PY -0.28276 0.13671 0.28022 -0.22373 0.00050 20 2PZ 0.00021 -0.00001 0.00000 -0.00003 0.00959 21 3S -0.12217 0.75791 -0.40932 -0.74904 -0.00109 22 3PX 0.97575 -0.24536 0.67463 -0.57173 0.00114 23 3PY 0.48601 -0.05248 -0.33144 -0.06396 -0.00047 24 3PZ -0.00041 0.00024 0.00040 -0.00038 -0.28271 25 4XX 0.04725 0.00643 0.09569 -0.05715 0.00027 26 4YY -0.06706 -0.01925 0.05972 -0.02459 0.00012 27 4ZZ 0.01019 -0.15181 0.05808 0.11693 0.00012 28 4XY -0.05721 0.04567 -0.01528 -0.02767 0.00003 29 4XZ -0.00002 0.00006 0.00005 -0.00001 -0.03910 30 4YZ 0.00003 -0.00003 -0.00029 0.00025 0.22327 31 3 N 1S 0.00000 -0.00910 0.00561 0.00000 -0.00001 32 2S 0.00000 -0.26385 -0.39741 -0.00002 -0.00063 33 2PX 0.00000 -0.24192 -0.42704 -0.00002 -0.00029 34 2PY -0.10589 0.00000 0.00002 -0.65534 0.00051 35 2PZ -0.00018 0.00012 -0.00011 0.00021 0.14559 36 3S 0.00000 0.33204 0.36095 0.00003 0.00145 37 3PX 0.00000 1.32795 2.42319 0.00009 0.00171 38 3PY -0.24397 -0.00002 -0.00012 3.57970 -0.00327 39 3PZ 0.00044 -0.00063 -0.00004 -0.00048 -0.41838 40 4XX 0.00000 -0.08450 -0.22716 -0.00001 -0.00012 41 4YY 0.00000 0.02114 -0.05165 0.00000 -0.00015 42 4ZZ 0.00000 -0.07151 0.07812 0.00000 0.00001 43 4XY 0.05898 0.00000 -0.00001 0.13542 -0.00011 44 4XZ 0.00000 0.00000 -0.00008 0.00009 0.17560 45 4YZ -0.00006 -0.00014 -0.00018 0.00016 0.00001 46 4 Br 1S 0.00000 -0.00143 0.00044 0.00000 0.00000 47 2S 0.00000 0.01250 -0.01216 0.00000 -0.00003 48 3S 0.00000 -0.01994 0.03448 0.00000 0.00004 49 4S 0.00000 -0.02498 -0.01006 0.00000 0.00008 50 5S 0.00001 0.78166 -0.23212 -0.00001 0.00000 51 6S -0.00002 -2.02663 -0.06255 -0.00001 -0.00083 52 7PX 0.00000 0.00662 0.03222 0.00000 0.00003 53 7PY -0.02081 0.00000 0.00000 -0.01231 0.00001 54 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00240 55 8PX 0.00000 -0.02183 -0.10822 0.00000 -0.00010 56 8PY 0.06764 0.00000 0.00000 0.04010 -0.00004 57 8PZ 0.00001 0.00000 0.00005 -0.00001 -0.00794 58 9PX 0.00000 0.04454 0.52154 0.00002 0.00045 59 9PY -0.23409 0.00000 0.00000 -0.12807 0.00011 60 9PZ -0.00003 0.00001 -0.00024 0.00002 0.03122 61 10PX 0.00001 0.93594 0.28658 0.00001 0.00045 62 10PY 0.18615 0.00000 0.00000 -0.15973 0.00015 63 10PZ -0.00005 -0.00032 -0.00009 0.00006 0.00430 64 11XX 0.00000 0.05471 -0.02262 0.00000 -0.00001 65 11YY 0.00000 -0.00232 -0.03361 0.00000 -0.00004 66 11ZZ 0.00000 -0.02159 0.00440 0.00000 0.00000 67 11XY -0.00543 0.00000 0.00000 -0.05096 0.00004 68 11XZ -0.00001 -0.00003 0.00001 0.00001 -0.00171 69 11YZ 0.00000 0.00000 0.00000 0.00002 0.00000 70 12XX 0.00000 -0.23202 -0.49048 -0.00002 -0.00032 71 12YY 0.00000 0.38391 -0.02166 0.00000 0.00023 72 12ZZ 0.00001 0.49524 -0.24225 -0.00001 0.00006 73 12XY 0.06317 0.00000 -0.00001 0.41848 -0.00036 74 12XZ 0.00010 0.00026 0.00014 -0.00008 -0.01363 75 12YZ -0.00002 0.00001 0.00003 -0.00015 0.00000 76 5 C 1S -0.01168 -0.07525 0.04121 0.02082 -0.00004 77 2S -0.04123 -1.28220 0.39752 0.60532 -0.00091 78 2PX 0.07052 -0.09838 -0.05575 0.14181 -0.00013 79 2PY 0.08592 -0.02457 0.21779 0.00313 0.00021 80 2PZ 0.00011 -0.00004 0.00006 -0.00011 0.00575 81 3S -0.08933 3.52603 -2.35605 -0.53812 0.00152 82 3PX -0.48724 0.75288 -0.86538 0.76205 -0.00086 83 3PY 0.28987 -0.74093 0.25671 -0.76523 0.00116 84 3PZ -0.00050 -0.00010 -0.00017 0.00059 -0.05321 85 4XX -0.02769 -0.05775 -0.11281 0.05522 -0.00012 86 4YY 0.01063 -0.11986 0.02809 0.02106 -0.00017 87 4ZZ 0.00404 -0.01407 0.11824 -0.00095 0.00018 88 4XY -0.00495 -0.13668 -0.14159 -0.00950 -0.00015 89 4XZ -0.00006 0.00008 0.00013 -0.00016 -0.29245 90 4YZ 0.00000 -0.00010 -0.00019 0.00020 0.25376 91 6 H 1S -0.03658 -0.25842 0.19516 0.09051 -0.00488 92 2S -0.10412 -0.44522 -0.00142 0.24975 0.04877 93 7 H 1S -0.03640 -0.25840 0.19533 0.09022 0.00469 94 2S -0.10389 -0.44513 -0.00126 0.24924 -0.04961 95 8 C 1S 0.01168 -0.07525 0.04121 -0.02081 0.00006 96 2S 0.04123 -1.28219 0.39757 -0.60530 0.00083 97 2PX -0.07052 -0.09838 -0.05574 -0.14182 0.00007 98 2PY 0.08592 0.02457 -0.21779 0.00312 -0.00020 99 2PZ -0.00005 0.00008 -0.00004 0.00009 0.00574 100 3S 0.08933 3.52603 -2.35610 0.53798 -0.00294 101 3PX 0.48724 0.75288 -0.86532 -0.76211 0.00003 102 3PY 0.28987 0.74093 -0.25666 -0.76524 0.00112 103 3PZ 0.00064 -0.00026 0.00043 -0.00061 -0.05317 104 4XX 0.02769 -0.05775 -0.11281 -0.05523 -0.00024 105 4YY -0.01063 -0.11986 0.02810 -0.02106 0.00013 106 4ZZ -0.00404 -0.01407 0.11824 0.00096 0.00018 107 4XY -0.00495 0.13668 0.14159 -0.00949 0.00025 108 4XZ 0.00005 0.00012 0.00041 -0.00024 -0.29244 109 4YZ -0.00002 0.00004 0.00016 -0.00017 -0.25376 110 9 H 1S 0.03662 -0.25842 0.19529 -0.09047 -0.00449 111 2S 0.10412 -0.44520 -0.00135 -0.24954 0.04932 112 10 C 1S -0.00043 0.03912 0.00334 -0.01128 0.00002 113 2S -0.00927 0.30826 -0.15761 -0.54712 0.00033 114 2PX -0.17425 -0.17859 0.25622 0.04363 0.00011 115 2PY 0.11277 -0.04795 -0.27517 0.10235 -0.00031 116 2PZ 0.00019 0.00001 0.00006 -0.00011 -0.09537 117 3S -0.08423 -1.87084 2.51389 -0.84350 0.00332 118 3PX 1.06166 1.31200 -2.09916 -2.55045 0.00091 119 3PY -0.79625 -0.54552 -0.62811 0.01940 -0.00045 120 3PZ -0.00112 -0.00010 -0.00022 0.00151 0.42873 121 4XX 0.04784 0.08265 -0.01753 -0.04801 0.00015 122 4YY -0.05808 0.03561 0.06904 -0.06502 0.00010 123 4ZZ 0.00579 -0.08369 -0.00914 0.02413 -0.00014 124 4XY 0.09727 -0.04597 -0.03014 0.08708 0.00000 125 4XZ -0.00008 -0.00020 -0.00038 0.00032 0.30515 126 4YZ -0.00008 0.00010 -0.00017 -0.00004 0.24267 127 11 O 1S -0.00359 -0.01935 -0.00126 -0.01893 0.00003 128 2S 0.04335 -0.12374 0.38413 0.03637 0.00073 129 2PX 0.50785 -0.06458 -0.22470 -0.23951 -0.00009 130 2PY -0.28276 -0.13671 -0.28021 -0.22375 -0.00019 131 2PZ -0.00049 0.00010 -0.00008 0.00016 0.00959 132 3S 0.12217 0.75791 -0.40936 0.74901 -0.00207 133 3PX -0.97575 -0.24536 0.67459 0.57178 0.00018 134 3PY 0.48600 0.05248 0.33145 -0.06394 0.00078 135 3PZ 0.00095 -0.00012 0.00036 -0.00052 -0.28270 136 4XX -0.04725 0.00643 0.09569 0.05715 0.00008 137 4YY 0.06706 -0.01925 0.05971 0.02460 0.00018 138 4ZZ -0.01019 -0.15181 0.05809 -0.11692 0.00026 139 4XY -0.05721 -0.04567 0.01528 -0.02767 -0.00001 140 4XZ 0.00002 -0.00010 -0.00001 -0.00004 -0.03909 141 4YZ 0.00007 0.00000 0.00021 -0.00008 -0.22326 142 12 H 1S 0.03636 -0.25840 0.19522 -0.09023 0.00507 143 2S 0.10389 -0.44515 -0.00129 -0.24945 -0.04908 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.34960 1.41831 1.48862 1.53821 1.56763 1 1 C 1S 0.00002 0.00939 -0.00001 0.00357 -0.01970 2 2S -0.00002 0.27906 -0.00017 -0.06886 -0.24620 3 2PX -0.00005 0.00260 0.00002 0.01621 0.06847 4 2PY 0.00005 -0.02305 0.00002 -0.04001 0.11655 5 2PZ -0.03710 -0.00003 0.03322 0.00002 -0.00002 6 3S -0.00054 -3.03389 0.00228 0.83556 1.39378 7 3PX -0.00116 -0.96950 0.00050 0.48187 -1.46075 8 3PY -0.00007 -1.71928 0.00105 0.22975 2.01356 9 3PZ 0.37338 0.00012 -0.42842 -0.00043 0.00119 10 4XX -0.00006 0.04276 -0.00010 0.05077 0.08319 11 4YY 0.00015 -0.07438 0.00015 -0.02582 0.04448 12 4ZZ -0.00009 0.00356 -0.00003 -0.01435 -0.12345 13 4XY -0.00022 -0.01781 -0.00013 0.00777 0.14970 14 4XZ -0.10172 0.00001 -0.21667 -0.00011 -0.00029 15 4YZ -0.40753 -0.00018 -0.33525 -0.00015 0.00009 16 2 O 1S -0.00001 -0.00865 0.00001 0.01561 -0.03985 17 2S 0.00027 -0.27914 0.00016 0.31819 -0.53699 18 2PX -0.00020 -0.08450 -0.00005 0.04563 0.07971 19 2PY 0.00024 -0.14523 0.00006 0.07242 0.04840 20 2PZ -0.02697 -0.00001 -0.10652 -0.00007 0.00006 21 3S -0.00001 0.59214 -0.00052 -0.82067 2.19712 22 3PX 0.00033 0.30280 -0.00001 -0.15247 -0.16385 23 3PY -0.00014 0.56925 -0.00037 -0.34079 0.44794 24 3PZ -0.22556 -0.00009 0.15777 0.00010 0.00011 25 4XX -0.00001 0.05952 -0.00018 0.05709 0.05952 26 4YY 0.00002 -0.08148 0.00004 0.14756 -0.25434 27 4ZZ 0.00011 -0.14125 0.00024 0.02813 -0.21297 28 4XY 0.00014 -0.00937 0.00007 0.07249 0.00111 29 4XZ -0.15114 -0.00021 -0.16099 -0.00004 -0.00017 30 4YZ 0.18997 0.00010 0.04265 0.00004 -0.00020 31 3 N 1S -0.00001 -0.11731 0.00004 0.02963 0.02493 32 2S -0.00024 -1.58294 0.00041 0.73159 0.31182 33 2PX -0.00025 0.29275 -0.00044 0.25850 -0.36814 34 2PY 0.00031 0.00000 -0.00012 0.00000 0.00000 35 2PZ -0.00001 -0.00019 -0.13770 -0.00012 0.00015 36 3S 0.00058 6.71595 -0.00213 -2.59762 -2.04497 37 3PX 0.00123 -1.83623 0.00222 -0.53828 2.71346 38 3PY -0.00178 0.00001 0.00091 0.00000 -0.00001 39 3PZ 0.00001 0.00101 0.77550 0.00047 -0.00107 40 4XX -0.00010 -0.36654 0.00042 0.09799 -0.10429 41 4YY -0.00004 -0.31536 0.00016 0.06838 0.32968 42 4ZZ 0.00002 0.07053 -0.00044 0.05452 -0.18640 43 4XY 0.00009 0.00000 -0.00001 0.00000 0.00000 44 4XZ -0.00001 0.00037 0.57577 0.00026 -0.00012 45 4YZ 0.46016 -0.00011 0.00000 0.00003 0.00015 46 4 Br 1S 0.00000 -0.02295 0.00003 -0.05457 -0.01713 47 2S -0.00001 0.11841 -0.00014 0.27085 0.08308 48 3S 0.00001 -0.06606 0.00007 -0.12173 -0.02913 49 4S 0.00002 -0.45309 0.00056 -1.10190 -0.36177 50 5S 0.00020 0.15490 0.00018 -0.54466 -0.19684 51 6S -0.00086 1.48638 -0.00293 5.75719 1.24801 52 7PX 0.00001 -0.00389 0.00001 -0.00276 0.02228 53 7PY 0.00001 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 -0.00301 0.00000 -0.00001 55 8PX -0.00005 0.01225 -0.00004 0.00977 -0.07507 56 8PY -0.00003 0.00000 0.00001 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00894 0.00000 0.00003 58 9PX 0.00019 -0.06047 0.00018 -0.03130 0.38117 59 9PY 0.00009 0.00000 -0.00004 0.00000 0.00000 60 9PZ 0.00000 0.00002 0.01692 0.00002 -0.00014 61 10PX 0.00045 0.15353 0.00034 -0.67329 0.29573 62 10PY 0.00007 0.00000 0.00003 0.00000 0.00000 63 10PZ 0.00000 -0.00014 -0.22703 0.00013 -0.00004 64 11XX 0.00001 0.03025 -0.00004 0.00300 0.01345 65 11YY -0.00001 0.00719 -0.00003 0.04386 -0.00225 66 11ZZ -0.00001 0.02504 0.00000 0.04508 0.00837 67 11XY 0.00003 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 -0.00003 -0.05828 -0.00001 0.00001 69 11YZ 0.00369 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00022 -0.82624 0.00096 -1.73591 -1.02961 71 12YY 0.00018 -0.58544 0.00106 -2.23469 -0.63190 72 12ZZ 0.00015 -0.70741 0.00088 -2.22749 -0.71133 73 12XY -0.00022 0.00000 0.00002 0.00000 0.00000 74 12XZ 0.00000 0.00021 0.36708 -0.00004 0.00005 75 12YZ -0.01628 0.00001 0.00000 0.00000 0.00002 76 5 C 1S 0.00000 0.01203 -0.00001 0.00416 0.01723 77 2S -0.00034 0.10710 -0.00011 -0.01376 0.26322 78 2PX -0.00014 0.05076 -0.00011 -0.00362 -0.19444 79 2PY 0.00001 -0.12372 0.00013 0.06967 0.03387 80 2PZ 0.11200 -0.00006 -0.06622 -0.00005 0.00022 81 3S -0.00002 -0.26077 0.00019 0.14856 -1.77059 82 3PX -0.00016 0.25986 -0.00006 -0.03076 -0.60722 83 3PY 0.00006 0.49718 -0.00036 -0.18994 0.15922 84 3PZ -0.67991 0.00025 0.28942 0.00034 -0.00196 85 4XX 0.00002 0.06812 0.00008 -0.04317 0.09446 86 4YY -0.00004 0.02104 0.00005 -0.01951 -0.04063 87 4ZZ 0.00000 -0.04784 -0.00016 0.06211 -0.05933 88 4XY 0.00001 0.03005 0.00017 -0.16567 0.34848 89 4XZ -0.07724 0.00003 0.13605 0.00000 0.00002 90 4YZ -0.05155 -0.00012 -0.17018 -0.00005 -0.00001 91 6 H 1S -0.07461 0.05872 0.02732 0.02093 0.02078 92 2S -0.18109 0.16809 0.12570 -0.05789 0.10402 93 7 H 1S 0.07453 0.05862 -0.02748 0.02087 0.02144 94 2S 0.18077 0.16780 -0.12588 -0.05813 0.10526 95 8 C 1S -0.00003 0.01203 0.00002 0.00416 0.01723 96 2S -0.00027 0.10709 0.00026 -0.01376 0.26320 97 2PX -0.00002 0.05076 -0.00013 -0.00362 -0.19444 98 2PY -0.00004 0.12372 -0.00003 -0.06967 -0.03387 99 2PZ -0.11200 -0.00006 -0.06622 -0.00002 -0.00005 100 3S 0.00109 -0.26075 -0.00162 0.14855 -1.77050 101 3PX 0.00042 0.25986 -0.00057 -0.03076 -0.60720 102 3PY -0.00002 -0.49719 -0.00027 0.18994 -0.15923 103 3PZ 0.67991 0.00005 0.28943 -0.00003 0.00151 104 4XX 0.00001 0.06812 0.00011 -0.04317 0.09447 105 4YY -0.00002 0.02104 -0.00011 -0.01951 -0.04063 106 4ZZ -0.00003 -0.04784 0.00000 0.06211 -0.05933 107 4XY 0.00010 -0.03005 -0.00014 0.16567 -0.34848 108 4XZ 0.07725 0.00007 0.13605 0.00015 -0.00042 109 4YZ -0.05154 0.00011 0.17018 0.00002 -0.00026 110 9 H 1S 0.07449 0.05867 0.02743 0.02088 0.02135 111 2S 0.18083 0.16804 0.12585 -0.05802 0.10501 112 10 C 1S 0.00001 0.00939 -0.00002 0.00356 -0.01970 113 2S 0.00024 0.27906 -0.00033 -0.06886 -0.24619 114 2PX 0.00005 0.00260 0.00006 0.01621 0.06847 115 2PY -0.00018 0.02305 -0.00007 0.04001 -0.11655 116 2PZ 0.03711 0.00002 0.03322 0.00001 -0.00005 117 3S 0.00035 -3.03393 0.00168 0.83556 1.39378 118 3PX 0.00070 -0.96953 -0.00145 0.48186 -1.46071 119 3PY -0.00043 1.71929 -0.00093 -0.22975 -2.01356 120 3PZ -0.37340 0.00028 -0.42843 -0.00032 -0.00008 121 4XX 0.00016 0.04277 -0.00014 0.05077 0.08319 122 4YY 0.00006 -0.07438 0.00000 -0.02582 0.04448 123 4ZZ -0.00018 0.00356 0.00015 -0.01435 -0.12346 124 4XY -0.00026 0.01781 0.00013 -0.00777 -0.14970 125 4XZ 0.10171 -0.00019 -0.21667 -0.00014 0.00042 126 4YZ -0.40754 0.00012 0.33525 0.00011 0.00021 127 11 O 1S -0.00001 -0.00866 -0.00001 0.01561 -0.03985 128 2S -0.00012 -0.27915 -0.00012 0.31818 -0.53698 129 2PX 0.00003 -0.08450 -0.00007 0.04563 0.07971 130 2PY 0.00000 0.14523 -0.00005 -0.07243 -0.04840 131 2PZ 0.02697 0.00000 -0.10652 -0.00005 -0.00017 132 3S 0.00030 0.59216 0.00066 -0.82067 2.19710 133 3PX -0.00011 0.30280 0.00022 -0.15247 -0.16385 134 3PY -0.00006 -0.56925 -0.00007 0.34079 -0.44793 135 3PZ 0.22557 -0.00008 0.15777 0.00013 0.00021 136 4XX 0.00007 0.05952 -0.00013 0.05709 0.05951 137 4YY -0.00007 -0.08148 -0.00008 0.14755 -0.25434 138 4ZZ -0.00011 -0.14125 0.00009 0.02813 -0.21296 139 4XY 0.00004 0.00937 0.00001 -0.07249 -0.00111 140 4XZ 0.15114 -0.00017 -0.16099 -0.00007 -0.00005 141 4YZ 0.18998 0.00001 -0.04265 0.00003 -0.00027 142 12 H 1S -0.07464 0.05867 -0.02737 0.02092 0.02087 143 2S -0.18103 0.16785 -0.12573 -0.05801 0.10426 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.66532 1.68220 1.70659 1.73928 1.76469 1 1 C 1S -0.01958 -0.00007 0.00911 0.00000 -0.00978 2 2S -0.19693 -0.00091 0.42838 0.00006 -0.11554 3 2PX -0.02952 0.00004 -0.17562 0.00003 -0.08417 4 2PY -0.02207 -0.00006 0.17520 0.00010 -0.10572 5 2PZ 0.00006 -0.02080 0.00005 -0.00210 0.00000 6 3S 0.73383 0.00323 -0.86278 0.00124 0.46934 7 3PX -2.06620 -0.00487 0.95908 -0.00111 1.35577 8 3PY -0.23444 0.00199 -0.01418 -0.00096 0.55020 9 3PZ 0.00144 -0.61527 -0.00002 -0.11055 -0.00025 10 4XX -0.22541 -0.00040 -0.28622 -0.00019 -0.05984 11 4YY 0.10470 0.00044 0.06199 0.00017 0.17726 12 4ZZ 0.15372 0.00002 0.22866 0.00002 -0.18722 13 4XY -0.04344 -0.00010 0.16970 -0.00002 0.28634 14 4XZ -0.00085 0.43544 0.00008 0.20048 -0.00015 15 4YZ 0.00021 -0.13551 -0.00012 0.01743 -0.00004 16 2 O 1S 0.00207 -0.00002 -0.00094 0.00003 0.00427 17 2S 0.00492 -0.00039 0.10633 0.00048 0.01521 18 2PX 0.04919 0.00021 0.10799 0.00009 0.15559 19 2PY 0.00716 0.00011 0.15323 0.00009 0.05545 20 2PZ 0.00025 -0.13804 0.00004 -0.02828 -0.00003 21 3S 0.07659 0.00181 -0.10476 -0.00156 -0.16671 22 3PX 0.31221 0.00036 -0.29677 0.00031 -0.39415 23 3PY 0.06568 0.00023 -0.15239 -0.00045 -0.20252 24 3PZ -0.00044 0.23526 -0.00004 0.04875 0.00006 25 4XX 0.07459 0.00040 -0.04283 0.00040 0.42724 26 4YY -0.18911 -0.00079 -0.10946 -0.00026 -0.04648 27 4ZZ 0.11998 0.00014 0.21426 0.00016 -0.34798 28 4XY -0.23767 -0.00053 -0.23177 -0.00049 0.01268 29 4XZ -0.00097 0.16548 -0.00011 0.52123 -0.00056 30 4YZ -0.00094 0.30729 -0.00010 0.25562 0.00000 31 3 N 1S 0.00000 0.00003 0.02401 0.00000 0.00001 32 2S 0.00000 0.00044 -0.04458 0.00000 0.00000 33 2PX 0.00000 -0.00032 0.04623 -0.00016 0.00007 34 2PY 0.40910 0.00095 0.00000 0.00045 0.21737 35 2PZ 0.00001 0.00000 0.00001 0.03063 0.00001 36 3S -0.00001 -0.00302 -0.42328 0.00016 -0.00029 37 3PX -0.00002 0.00273 0.03762 0.00058 -0.00012 38 3PY -2.16228 -0.00454 -0.00002 -0.00144 0.92947 39 3PZ 0.00000 0.00000 -0.00012 -0.05286 0.00007 40 4XX 0.00000 0.00005 -0.09925 0.00004 0.00001 41 4YY 0.00000 0.00028 0.02284 -0.00002 0.00003 42 4ZZ 0.00000 -0.00024 0.11497 0.00003 -0.00003 43 4XY -0.03913 -0.00009 0.00000 0.00004 0.34002 44 4XZ -0.00001 0.00000 0.00012 0.21128 -0.00005 45 4YZ 0.00016 -0.15228 0.00008 0.00001 -0.00004 46 4 Br 1S 0.00000 -0.00001 -0.01024 -0.00001 0.00000 47 2S 0.00000 0.00004 0.05187 0.00005 -0.00001 48 3S 0.00000 -0.00001 -0.02688 -0.00002 0.00000 49 4S 0.00001 -0.00021 -0.20657 -0.00020 0.00004 50 5S 0.00000 -0.00002 -0.01368 -0.00014 0.00000 51 6S -0.00003 0.00034 0.82350 0.00092 -0.00012 52 7PX 0.00000 0.00002 0.00222 0.00001 0.00000 53 7PY 0.01152 0.00002 0.00000 0.00001 -0.00786 54 7PZ 0.00000 0.00000 0.00000 0.00047 0.00000 55 8PX 0.00000 -0.00007 -0.00716 -0.00004 0.00001 56 8PY -0.03786 -0.00008 0.00000 -0.00003 0.02577 57 8PZ 0.00001 0.00000 0.00000 -0.00169 0.00000 58 9PX 0.00000 0.00032 0.02404 0.00017 -0.00004 59 9PY 0.14149 0.00029 0.00000 0.00009 -0.10268 60 9PZ -0.00002 0.00000 0.00000 0.01253 0.00000 61 10PX 0.00000 0.00041 -0.00014 0.00003 -0.00004 62 10PY -0.02759 0.00000 0.00000 0.00006 0.12762 63 10PZ 0.00002 0.00000 -0.00001 -0.02095 0.00001 64 11XX 0.00000 0.00002 0.00319 0.00000 0.00000 65 11YY 0.00000 -0.00001 0.00821 0.00000 0.00000 66 11ZZ 0.00000 -0.00001 0.01036 0.00001 0.00000 67 11XY 0.01316 0.00004 0.00000 0.00002 -0.00113 68 11XZ 0.00000 0.00000 0.00000 -0.00652 0.00000 69 11YZ -0.00001 0.00342 0.00000 0.00000 0.00000 70 12XX 0.00001 -0.00075 -0.34770 -0.00048 0.00012 71 12YY 0.00001 -0.00031 -0.39361 -0.00039 0.00006 72 12ZZ 0.00001 -0.00034 -0.38838 -0.00047 0.00007 73 12XY -0.15452 -0.00039 0.00000 -0.00016 0.01940 74 12XZ 0.00001 0.00000 -0.00001 0.03359 -0.00001 75 12YZ 0.00008 -0.02131 0.00000 0.00000 0.00000 76 5 C 1S 0.09094 0.00016 -0.02999 0.00005 -0.04194 77 2S 1.36743 0.00261 -0.27893 0.00098 -0.09450 78 2PX 0.13923 0.00004 0.14633 0.00014 0.10621 79 2PY -0.10981 -0.00008 -0.20648 -0.00008 -0.02864 80 2PZ 0.00029 -0.14480 -0.00006 -0.02104 -0.00001 81 3S -5.20285 -0.01053 1.24694 -0.00323 1.31207 82 3PX -1.13621 -0.00257 0.23661 -0.00086 0.23843 83 3PY -0.33297 -0.00103 -0.10054 0.00003 0.02905 84 3PZ -0.00374 1.77108 0.00001 0.22408 0.00013 85 4XX -0.03951 0.00008 -0.32304 -0.00003 -0.16476 86 4YY -0.00144 -0.00023 0.23050 0.00006 0.03456 87 4ZZ 0.07415 0.00018 0.08758 -0.00005 0.07927 88 4XY 0.16816 0.00080 0.13461 0.00014 -0.06473 89 4XZ -0.00005 -0.08155 0.00003 0.22234 -0.00002 90 4YZ -0.00012 0.19910 0.00010 -0.21863 -0.00012 91 6 H 1S 0.28552 0.31326 -0.15774 0.05661 -0.12994 92 2S 0.31508 0.50879 -0.06760 0.07105 0.00736 93 7 H 1S 0.28682 -0.31233 -0.15772 -0.05629 -0.13001 94 2S 0.31714 -0.50753 -0.06759 -0.07061 0.00733 95 8 C 1S -0.09094 -0.00014 -0.02999 -0.00007 0.04195 96 2S -1.36742 -0.00212 -0.27894 -0.00103 0.09459 97 2PX -0.13923 -0.00041 0.14633 -0.00017 -0.10618 98 2PY -0.10981 -0.00040 0.20648 -0.00007 -0.02861 99 2PZ -0.00029 0.14480 0.00001 -0.02104 0.00004 100 3S 5.20286 0.00763 1.24698 0.00326 -1.31232 101 3PX 1.13622 0.00105 0.23662 0.00089 -0.23853 102 3PY -0.33297 0.00019 0.10053 -0.00008 0.02904 103 3PZ 0.00283 -1.77107 -0.00015 0.22411 0.00019 104 4XX 0.03951 0.00030 -0.32305 0.00019 0.16467 105 4YY 0.00144 -0.00021 0.23050 -0.00018 -0.03445 106 4ZZ -0.07415 -0.00013 0.08758 -0.00002 -0.07928 107 4XY 0.16817 0.00000 -0.13460 -0.00011 -0.06463 108 4XZ -0.00023 0.08156 0.00003 0.22233 -0.00020 109 4YZ -0.00061 0.19910 0.00006 0.21863 0.00009 110 9 H 1S -0.28564 -0.31326 -0.15774 0.05617 0.13009 111 2S -0.31520 -0.50867 -0.06761 0.07061 -0.00728 112 10 C 1S 0.01958 0.00002 0.00911 0.00002 0.00977 113 2S 0.19693 0.00016 0.42838 0.00027 0.11542 114 2PX 0.02952 0.00013 -0.17562 0.00007 0.08415 115 2PY -0.02207 -0.00014 -0.17520 -0.00011 -0.10570 116 2PZ -0.00002 0.02080 0.00003 -0.00210 -0.00004 117 3S -0.73380 0.00085 -0.86276 -0.00118 -0.46910 118 3PX 2.06623 0.00319 0.95912 0.00067 -1.35569 119 3PY -0.23441 -0.00255 0.01419 -0.00078 0.54989 120 3PZ -0.00186 0.61526 -0.00012 -0.11056 0.00044 121 4XX 0.22541 0.00033 -0.28621 0.00015 0.05987 122 4YY -0.10470 -0.00016 0.06199 -0.00015 -0.17725 123 4ZZ -0.15373 -0.00021 0.22866 0.00002 0.18717 124 4XY -0.04344 -0.00012 -0.16971 0.00006 0.28624 125 4XZ 0.00050 -0.43544 0.00004 0.20049 0.00010 126 4YZ 0.00041 -0.13551 0.00003 -0.01743 -0.00011 127 11 O 1S -0.00207 -0.00003 -0.00094 -0.00002 -0.00428 128 2S -0.00490 -0.00034 0.10634 -0.00034 -0.01525 129 2PX -0.04919 -0.00003 0.10799 -0.00006 -0.15557 130 2PY 0.00716 0.00002 -0.15323 0.00003 0.05542 131 2PZ -0.00029 0.13804 0.00001 -0.02829 0.00005 132 3S -0.07664 0.00126 -0.10480 0.00127 0.16692 133 3PX -0.31220 -0.00075 -0.29677 -0.00023 0.39406 134 3PY 0.06569 -0.00008 0.15240 -0.00035 -0.20253 135 3PZ 0.00058 -0.23526 0.00001 0.04876 -0.00013 136 4XX -0.07458 -0.00021 -0.04283 0.00000 -0.42715 137 4YY 0.18912 0.00023 -0.10945 0.00002 0.04644 138 4ZZ -0.11998 -0.00027 0.21425 -0.00023 0.34790 139 4XY -0.23767 -0.00042 0.23176 -0.00022 0.01266 140 4XZ 0.00009 -0.16548 -0.00009 0.52122 0.00022 141 4YZ -0.00049 0.30728 0.00007 -0.25561 0.00002 142 12 H 1S -0.28669 0.31233 -0.15772 -0.05674 0.12997 143 2S -0.31703 0.50764 -0.06759 -0.07107 -0.00737 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.77123 1.78070 1.79646 1.81372 1.90287 1 1 C 1S 0.02322 -0.01762 0.00000 0.00629 -0.01016 2 2S 0.33470 -0.27252 -0.00007 -0.00886 -0.04622 3 2PX 0.04812 -0.04466 -0.00010 0.10887 0.03964 4 2PY 0.05311 -0.03825 -0.00006 0.09524 0.02133 5 2PZ 0.00001 0.00000 -0.03697 -0.00006 -0.00003 6 3S -0.67555 -2.00220 -0.00143 -1.00265 0.59888 7 3PX -0.13450 -0.94979 0.00060 -1.41255 -1.08129 8 3PY -0.99606 3.18608 0.00222 2.71190 0.29220 9 3PZ 0.00027 0.00160 -0.22281 0.00091 0.00017 10 4XX -0.12207 -0.03792 -0.00005 0.04675 0.07537 11 4YY -0.02078 -0.18698 -0.00005 -0.19061 0.04627 12 4ZZ 0.14556 0.29951 0.00011 0.25929 -0.13297 13 4XY -0.28438 0.12746 -0.00004 0.08088 -0.08848 14 4XZ -0.00013 0.00001 0.10310 0.00019 0.00001 15 4YZ 0.00015 -0.00016 -0.07367 -0.00025 0.00006 16 2 O 1S 0.01526 -0.07812 -0.00004 -0.06172 -0.00684 17 2S 0.19308 -1.27640 -0.00072 -1.06398 -0.15895 18 2PX -0.06041 0.02672 0.00001 -0.03048 -0.03698 19 2PY -0.09786 0.03256 0.00000 0.00021 -0.07198 20 2PZ 0.00008 0.00002 -0.04409 -0.00007 -0.00005 21 3S -0.80523 4.96557 0.00275 4.14041 0.50798 22 3PX 0.25785 -0.60961 -0.00050 -0.35084 0.18186 23 3PY -0.08584 1.21299 0.00058 1.05699 0.17636 24 3PZ -0.00029 0.00044 0.08574 0.00055 0.00008 25 4XX -0.25046 -0.20594 -0.00061 -0.35216 -0.32569 26 4YY 0.10305 -0.39549 -0.00006 -0.28231 0.06246 27 4ZZ 0.25864 -0.14881 0.00025 0.03839 0.15791 28 4XY -0.06073 0.11393 0.00024 0.14401 0.07838 29 4XZ 0.00023 0.00063 -0.59092 0.00005 0.00023 30 4YZ -0.00018 0.00007 -0.15106 -0.00008 0.00004 31 3 N 1S -0.04377 0.00000 -0.00001 0.01959 -0.02098 32 2S -0.02145 0.00000 0.00002 0.31270 -0.24908 33 2PX -0.37886 -0.00001 -0.00014 -0.19053 -0.26821 34 2PY 0.00004 -0.04768 -0.00022 0.00000 0.00000 35 2PZ 0.00008 0.00006 0.00000 0.00011 0.00006 36 3S 1.76661 0.00002 0.00019 -1.81435 0.90845 37 3PX 0.57525 0.00003 0.00054 1.52372 1.68814 38 3PY 0.00016 -0.06898 0.00092 0.00000 -0.00001 39 3PZ -0.00013 -0.00026 0.00000 -0.00066 -0.00043 40 4XX -0.03081 0.00000 0.00007 0.02563 0.34526 41 4YY -0.13327 -0.00001 0.00005 -0.04687 -0.12442 42 4ZZ 0.16573 0.00000 -0.00014 0.14868 -0.25576 43 4XY 0.00006 -0.06401 -0.00013 0.00000 0.00000 44 4XZ -0.00015 0.00016 0.00000 0.00008 -0.00035 45 4YZ 0.00006 0.00045 -0.38257 -0.00006 0.00005 46 4 Br 1S -0.01083 0.00000 -0.00001 -0.00128 -0.00778 47 2S 0.05302 0.00000 0.00003 0.00076 0.02853 48 3S -0.01965 0.00000 -0.00001 0.01739 0.02102 49 4S -0.23404 0.00000 -0.00013 -0.04250 -0.19803 50 5S 0.00215 -0.00001 0.00021 -0.51042 0.00581 51 6S 0.65280 0.00002 -0.00011 1.00303 0.32382 52 7PX 0.01661 0.00000 0.00001 0.01524 0.03409 53 7PY 0.00000 0.00045 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 55 8PX -0.05521 0.00000 -0.00003 -0.05166 -0.11291 56 8PY 0.00000 -0.00193 0.00001 0.00000 0.00000 57 8PZ 0.00002 0.00000 0.00000 0.00002 0.00004 58 9PX 0.22146 0.00001 0.00009 0.29033 0.42555 59 9PY -0.00002 0.03779 -0.00003 0.00000 0.00000 60 9PZ -0.00007 0.00001 0.00000 -0.00011 -0.00015 61 10PX 0.24980 0.00000 0.00032 -0.18514 0.48480 62 10PY 0.00002 -0.16253 -0.00010 0.00000 0.00000 63 10PZ -0.00008 -0.00001 0.00000 0.00010 -0.00015 64 11XX 0.01552 0.00000 0.00002 -0.01952 0.01967 65 11YY -0.00530 0.00000 0.00000 -0.01400 -0.03405 66 11ZZ 0.00421 0.00000 -0.00001 0.00759 -0.02334 67 11XY 0.00000 -0.01624 -0.00002 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00001 -0.00001 69 11YZ 0.00000 0.00001 -0.00113 0.00000 0.00000 70 12XX -0.68062 -0.00001 -0.00037 -0.34460 -0.95844 71 12YY -0.35616 -0.00001 -0.00011 -0.24443 -0.23755 72 12ZZ -0.40819 -0.00001 -0.00008 -0.39196 -0.31081 73 12XY 0.00000 0.11099 0.00014 0.00000 0.00000 74 12XZ 0.00007 0.00001 0.00000 -0.00004 0.00024 75 12YZ 0.00001 -0.00003 0.00498 0.00001 0.00000 76 5 C 1S -0.03500 -0.02789 -0.00007 0.00585 0.03469 77 2S -0.24294 -0.13367 -0.00084 0.18380 -0.27683 78 2PX -0.06442 -0.07492 -0.00017 -0.06721 -0.09110 79 2PY 0.07639 -0.04375 0.00005 0.12303 -0.15062 80 2PZ 0.00010 0.00008 -0.01691 0.00005 -0.00001 81 3S 0.80567 -0.51652 0.00211 -0.92364 -0.85949 82 3PX 0.31296 0.06315 0.00079 -0.50205 -0.18309 83 3PY -0.01550 -0.70873 -0.00083 -0.46753 0.50431 84 3PZ -0.00096 -0.00135 0.57869 0.00008 -0.00007 85 4XX 0.26680 -0.15780 0.00004 -0.14470 -0.03158 86 4YY -0.30587 -0.01602 -0.00015 -0.05561 0.47302 87 4ZZ 0.03910 0.13328 0.00011 0.20172 -0.41427 88 4XY 0.26880 0.01939 0.00020 -0.24149 0.01223 89 4XZ 0.00005 0.00009 -0.15992 -0.00022 -0.00004 90 4YZ -0.00009 -0.00019 0.13405 0.00009 0.00033 91 6 H 1S -0.16739 -0.14722 0.12921 -0.04199 0.25448 92 2S -0.05709 0.05730 0.16235 0.00820 -0.00723 93 7 H 1S -0.16703 -0.14685 -0.12979 -0.04209 0.25447 94 2S -0.05655 0.05800 -0.16262 0.00809 -0.00704 95 8 C 1S -0.03499 0.02789 0.00003 0.00584 0.03469 96 2S -0.24292 0.13368 0.00042 0.18379 -0.27684 97 2PX -0.06446 0.07492 0.00011 -0.06721 -0.09110 98 2PY -0.07640 -0.04376 0.00001 -0.12303 0.15062 99 2PZ -0.00006 -0.00007 0.01691 0.00009 0.00007 100 3S 0.80524 0.51648 -0.00076 -0.92364 -0.85946 101 3PX 0.31289 -0.06316 -0.00050 -0.50204 -0.18307 102 3PY 0.01552 -0.70872 -0.00035 0.46756 -0.50431 103 3PZ 0.00061 0.00058 -0.57869 -0.00047 -0.00002 104 4XX 0.26685 0.15780 0.00031 -0.14470 -0.03157 105 4YY -0.30588 0.01601 -0.00016 -0.05561 0.47301 106 4ZZ 0.03908 -0.13327 -0.00014 0.20173 -0.41428 107 4XY -0.26882 0.01940 -0.00026 0.24148 -0.01224 108 4XZ -0.00033 -0.00009 0.15993 0.00020 -0.00012 109 4YZ -0.00024 0.00001 0.13405 -0.00008 0.00030 110 9 H 1S -0.16707 0.14712 -0.12937 -0.04211 0.25446 111 2S -0.05661 -0.05745 -0.16247 0.00786 -0.00710 112 10 C 1S 0.02322 0.01762 0.00001 0.00629 -0.01016 113 2S 0.33473 0.27253 0.00024 -0.00886 -0.04622 114 2PX 0.04815 0.04466 0.00004 0.10887 0.03965 115 2PY -0.05314 -0.03825 -0.00005 -0.09524 -0.02132 116 2PZ -0.00004 -0.00003 0.03698 -0.00003 -0.00003 117 3S -0.67575 2.00214 0.00178 -1.00272 0.59887 118 3PX -0.13499 0.94970 0.00026 -1.41257 -1.08129 119 3PY 0.99621 3.18603 0.00286 -2.71202 -0.29222 120 3PZ 0.00000 -0.00040 0.22281 0.00039 0.00023 121 4XX -0.12205 0.03792 -0.00018 0.04675 0.07537 122 4YY -0.02084 0.18697 0.00027 -0.19062 0.04627 123 4ZZ 0.14563 -0.29950 -0.00014 0.25930 -0.13297 124 4XY 0.28448 0.12747 0.00019 -0.08088 0.08848 125 4XZ 0.00014 0.00000 -0.10309 0.00005 -0.00004 126 4YZ -0.00010 0.00003 -0.07367 0.00004 0.00002 127 11 O 1S 0.01526 0.07811 0.00007 -0.06172 -0.00684 128 2S 0.19306 1.27637 0.00111 -1.06403 -0.15896 129 2PX -0.06046 -0.02672 0.00004 -0.03048 -0.03698 130 2PY 0.09788 0.03256 0.00005 -0.00021 0.07199 131 2PZ 0.00003 -0.00003 0.04409 -0.00002 -0.00001 132 3S -0.80510 -4.96543 -0.00431 4.14059 0.50801 133 3PX 0.25798 0.60960 0.00057 -0.35085 0.18185 134 3PY 0.08576 1.21295 0.00106 -1.05704 -0.17637 135 3PZ -0.00008 -0.00008 -0.08574 0.00011 -0.00001 136 4XX -0.25061 0.20593 0.00054 -0.35217 -0.32569 137 4YY 0.10306 0.39549 0.00025 -0.28233 0.06246 138 4ZZ 0.25877 0.14881 -0.00016 0.03839 0.15790 139 4XY 0.06073 0.11392 0.00020 -0.14402 -0.07838 140 4XZ -0.00017 -0.00025 0.59093 0.00020 0.00014 141 4YZ 0.00013 0.00001 -0.15106 -0.00005 -0.00001 142 12 H 1S -0.16726 0.14694 0.12963 -0.04198 0.25449 143 2S -0.05704 -0.05785 0.16250 0.00843 -0.00716 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.90989 1.92761 1.92893 1.98741 2.01143 1 1 C 1S 0.02421 -0.00020 -0.01624 -0.01926 -0.01288 2 2S 0.36689 0.00477 0.17013 -0.39194 -0.08644 3 2PX -0.14970 -0.00110 -0.03112 -0.01341 0.06042 4 2PY 0.11556 0.00308 0.14231 0.17422 -0.10099 5 2PZ -0.00028 0.11734 -0.00220 0.00027 -0.00137 6 3S -1.45794 0.00801 0.74103 3.04244 0.02351 7 3PX 0.98381 -0.00198 -0.28944 -1.46628 0.29085 8 3PY -0.56844 0.00284 0.30995 0.96743 0.44793 9 3PZ -0.00157 0.51586 -0.00964 0.00029 -0.00200 10 4XX -0.06822 -0.00412 -0.20899 0.32276 -0.10393 11 4YY -0.03884 0.00195 0.12124 -0.32627 0.28497 12 4ZZ 0.02112 0.00295 0.14306 0.10825 -0.24665 13 4XY 0.23727 -0.00156 -0.12471 0.17189 -0.03422 14 4XZ 0.00046 -0.13452 0.00262 0.00023 -0.00007 15 4YZ -0.00047 0.13752 -0.00258 -0.00001 -0.00101 16 2 O 1S 0.00132 0.00010 0.00480 -0.00512 -0.00193 17 2S 0.25228 -0.00113 -0.10628 0.24441 -0.20682 18 2PX 0.01151 0.00007 0.00365 -0.18289 0.13018 19 2PY 0.17660 -0.00115 -0.08811 0.23865 -0.13101 20 2PZ -0.00028 0.12460 -0.00236 0.00017 -0.00083 21 3S -0.47708 0.00074 0.13846 -0.05410 0.36957 22 3PX -0.16173 0.00077 0.06580 0.35120 -0.21301 23 3PY -0.19777 0.00035 0.04466 -0.11168 0.04608 24 3PZ 0.00065 -0.27143 0.00511 -0.00016 0.00171 25 4XX -0.29324 0.00353 0.22135 0.12874 -0.05853 26 4YY 0.02367 0.00286 0.13134 0.10347 -0.18802 27 4ZZ 0.39653 -0.00653 -0.38389 -0.09463 0.11787 28 4XY -0.22430 0.00411 0.25046 0.14846 -0.24479 29 4XZ -0.00073 0.26938 -0.00517 0.00008 -0.00107 30 4YZ 0.00068 -0.27558 0.00525 -0.00035 0.00251 31 3 N 1S 0.00000 -0.00019 -0.00915 0.00000 -0.00750 32 2S 0.00000 0.00177 0.08516 0.00000 -0.66304 33 2PX 0.00001 -0.00459 -0.24050 0.00001 0.04755 34 2PY 0.27916 0.00081 -0.00001 -0.01076 0.00000 35 2PZ -0.00025 0.09291 -0.00169 0.00003 0.00006 36 3S -0.00001 -0.00043 -0.06756 0.00000 0.76871 37 3PX -0.00006 0.03090 1.67809 -0.00004 0.90549 38 3PY -0.50463 -0.00140 0.00002 0.67507 0.00001 39 3PZ 0.00118 -0.45597 0.00818 0.00001 -0.00068 40 4XX -0.00002 0.01002 0.52481 -0.00001 0.63004 41 4YY 0.00002 -0.00887 -0.46873 0.00001 -0.13967 42 4ZZ 0.00000 -0.00091 -0.04309 0.00000 -0.52022 43 4XY 0.11996 0.00039 0.00000 -0.15415 -0.00001 44 4XZ -0.00179 0.62291 -0.01208 0.00017 -0.00008 45 4YZ -0.00002 0.00000 0.00012 0.00096 -0.00554 46 4 Br 1S 0.00000 -0.00002 -0.00152 0.00000 -0.00636 47 2S 0.00000 -0.00016 -0.00768 0.00000 0.01876 48 3S 0.00000 0.00093 0.04937 0.00000 0.03258 49 4S 0.00000 -0.00109 -0.06292 0.00000 -0.17007 50 5S -0.00001 0.00573 0.31286 0.00000 0.37361 51 6S 0.00003 -0.01453 -0.77366 0.00000 -0.36485 52 7PX 0.00000 0.00054 0.02938 0.00000 0.03035 53 7PY 0.00442 0.00001 0.00000 -0.00136 0.00000 54 7PZ 0.00000 -0.00121 0.00001 0.00000 -0.00001 55 8PX 0.00000 -0.00179 -0.09665 0.00000 -0.09916 56 8PY -0.01428 -0.00004 0.00000 0.00409 0.00000 57 8PZ -0.00001 0.00346 -0.00003 0.00001 0.00003 58 9PX -0.00001 0.00589 0.31704 -0.00001 0.27385 59 9PY 0.03473 0.00007 0.00000 0.01431 0.00000 60 9PZ -0.00002 0.00816 -0.00026 -0.00003 -0.00008 61 10PX -0.00002 0.01185 0.64315 -0.00001 0.66284 62 10PY 0.10242 0.00039 -0.00001 -0.20851 -0.00001 63 10PZ 0.00005 -0.01127 0.00000 0.00002 -0.00021 64 11XX 0.00000 0.00030 0.01737 0.00000 0.03157 65 11YY 0.00000 -0.00087 -0.04673 0.00000 -0.04144 66 11ZZ 0.00000 -0.00083 -0.04528 0.00000 -0.04438 67 11XY 0.01461 0.00005 0.00000 -0.02521 0.00000 68 11XZ 0.00005 -0.01674 0.00029 0.00000 -0.00004 69 11YZ -0.00001 0.00000 0.00000 0.00002 -0.00004 70 12XX 0.00002 -0.01158 -0.63496 0.00002 -0.83886 71 12YY 0.00000 0.00225 0.11451 0.00000 -0.05640 72 12ZZ 0.00000 0.00197 0.10346 0.00000 -0.03498 73 12XY -0.13056 -0.00043 0.00001 0.19682 0.00001 74 12XZ -0.00025 0.07558 -0.00115 0.00002 0.00033 75 12YZ 0.00006 0.00000 0.00000 -0.00012 0.00020 76 5 C 1S -0.05806 -0.00033 -0.00713 0.11117 -0.02030 77 2S -0.46920 0.00147 0.17107 1.15346 0.28309 78 2PX 0.08606 0.00118 0.04680 -0.04775 0.08774 79 2PY 0.07947 -0.00032 -0.02456 0.05786 0.11011 80 2PZ 0.00015 -0.03942 0.00079 0.00003 -0.00013 81 3S 2.70972 0.00182 -0.42408 -5.59085 0.10268 82 3PX 0.35952 -0.00374 -0.28749 -1.54003 -0.01855 83 3PY 0.21059 0.00278 0.07560 -1.05436 -0.32210 84 3PZ 0.00141 -0.39846 0.00737 0.00033 -0.00275 85 4XX -0.26485 -0.00548 -0.24568 -0.14530 0.02174 86 4YY 0.08770 0.00127 0.05236 -0.03006 -0.24332 87 4ZZ 0.19023 0.00338 0.14633 0.12561 0.15386 88 4XY -0.31552 0.00196 0.14623 -0.36322 -0.17562 89 4XZ 0.00002 -0.08111 0.00143 -0.00097 0.00545 90 4YZ -0.00144 0.38132 -0.00722 0.00087 -0.00481 91 6 H 1S -0.20885 -0.21370 -0.07605 0.35841 -0.07670 92 2S -0.14694 -0.06934 0.01646 0.06238 0.01155 93 7 H 1S -0.21041 0.20937 -0.08410 0.35807 -0.07419 94 2S -0.14749 0.06907 0.01396 0.06204 0.01308 95 8 C 1S 0.05806 0.00008 -0.00713 -0.11117 -0.02031 96 2S 0.46920 0.00469 0.17101 -1.15346 0.28304 97 2PX -0.08606 0.00057 0.04681 0.04775 0.08775 98 2PY 0.07946 0.00084 0.02456 0.05786 -0.11011 99 2PZ 0.00018 -0.03942 0.00073 0.00000 -0.00005 100 3S -2.70968 -0.01770 -0.42377 5.59087 0.10297 101 3PX -0.35950 -0.00702 -0.28742 1.54004 -0.01848 102 3PY 0.21060 -0.00061 -0.07565 -1.05435 0.32204 103 3PZ 0.00170 -0.39846 0.00792 -0.00148 0.00202 104 4XX 0.26487 -0.00386 -0.24569 0.14530 0.02174 105 4YY -0.08772 0.00107 0.05235 0.03005 -0.24332 106 4ZZ -0.19023 0.00189 0.14634 -0.12561 0.15386 107 4XY -0.31551 -0.00389 -0.14622 -0.36322 0.17561 108 4XZ -0.00033 -0.08110 0.00174 0.00079 -0.00493 109 4YZ 0.00135 -0.38131 0.00744 0.00089 -0.00568 110 9 H 1S 0.21046 -0.21227 -0.07600 -0.35853 -0.07487 111 2S 0.14754 -0.06847 0.01657 -0.06244 0.01300 112 10 C 1S -0.02421 -0.00038 -0.01623 0.01926 -0.01288 113 2S -0.36690 0.00205 0.17017 0.39194 -0.08641 114 2PX 0.14970 -0.00011 -0.03113 0.01340 0.06042 115 2PY 0.11557 -0.00236 -0.14231 0.17423 0.10099 116 2PZ -0.00033 0.11734 -0.00227 -0.00018 0.00141 117 3S 1.45790 0.01811 0.74085 -3.04247 0.02336 118 3PX -0.98376 -0.00930 -0.28935 1.46630 0.29095 119 3PY -0.56841 -0.00787 -0.30988 0.96745 -0.44786 120 3PZ -0.00126 0.51585 -0.00997 -0.00063 0.00260 121 4XX 0.06823 -0.00373 -0.20900 -0.32275 -0.10395 122 4YY 0.03883 0.00222 0.12124 0.32627 0.28499 123 4ZZ -0.02113 0.00291 0.14306 -0.10825 -0.24665 124 4XY 0.23726 0.00312 0.12470 0.17188 0.03423 125 4XZ 0.00050 -0.13452 0.00272 0.00009 -0.00017 126 4YZ 0.00029 -0.13752 0.00264 0.00016 -0.00128 127 11 O 1S -0.00132 0.00007 0.00480 0.00512 -0.00193 128 2S -0.25227 -0.00296 -0.10628 -0.24440 -0.20682 129 2PX -0.01151 -0.00003 0.00365 0.18289 0.13019 130 2PY 0.17659 0.00217 0.08811 0.23864 0.13102 131 2PZ -0.00033 0.12459 -0.00241 -0.00019 0.00081 132 3S 0.47704 0.00494 0.13845 0.05408 0.36954 133 3PX 0.16172 0.00181 0.06578 -0.35120 -0.21303 134 3PY -0.19776 -0.00173 -0.04465 -0.11167 -0.04608 135 3PZ 0.00069 -0.27143 0.00524 0.00037 -0.00184 136 4XX 0.29324 0.00519 0.22133 -0.12874 -0.05853 137 4YY -0.02368 0.00243 0.13134 -0.10347 -0.18802 138 4ZZ -0.39650 -0.00868 -0.38387 0.09464 0.11787 139 4XY -0.22428 -0.00553 -0.25045 0.14847 0.24480 140 4XZ -0.00113 0.26938 -0.00533 -0.00021 0.00130 141 4YZ -0.00052 0.27558 -0.00525 -0.00043 0.00269 142 12 H 1S 0.20879 0.21081 -0.08420 -0.35795 -0.07606 143 2S 0.14689 0.06994 0.01383 -0.06197 0.01162 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.01257 2.05247 2.16466 2.17095 2.34326 1 1 C 1S -0.00007 -0.00001 -0.00013 -0.01859 -0.05191 2 2S 0.00020 -0.00005 -0.00500 -0.63667 -0.12559 3 2PX 0.00066 -0.00005 0.00220 0.24475 -0.31649 4 2PY -0.00150 0.00006 -0.00146 -0.18634 -0.06099 5 2PZ 0.12254 -0.10882 0.02279 -0.00017 0.00062 6 3S -0.00741 -0.00024 0.00562 0.81945 0.72575 7 3PX 0.00740 0.00021 -0.00090 -0.19629 -1.21313 8 3PY 0.00163 0.00028 0.01692 2.02294 -0.52702 9 3PZ 0.21533 -0.05006 0.12164 -0.00042 -0.00038 10 4XX -0.00193 0.00006 0.00295 0.35881 0.28859 11 4YY 0.00383 -0.00005 0.00042 0.05386 -0.05484 12 4ZZ -0.00294 -0.00006 -0.00259 -0.32008 -0.38380 13 4XY -0.00071 0.00022 0.00192 0.24370 0.02190 14 4XZ -0.00923 -0.15012 0.56161 -0.00473 0.00065 15 4YZ 0.10664 -0.02540 0.22365 -0.00184 -0.00106 16 2 O 1S -0.00001 0.00000 -0.00011 -0.01229 -0.00096 17 2S -0.00254 0.00004 -0.00301 -0.34300 0.06731 18 2PX 0.00188 -0.00003 0.00040 0.03906 -0.09256 19 2PY -0.00195 0.00011 0.00038 0.04833 -0.02970 20 2PZ 0.07150 -0.04267 0.01547 -0.00014 0.00003 21 3S 0.00321 0.00017 0.01264 1.46720 -0.23875 22 3PX -0.00321 -0.00005 -0.00265 -0.28520 0.43728 23 3PY 0.00056 -0.00005 0.00151 0.17043 0.12614 24 3PZ -0.15888 0.11009 -0.05877 0.00061 -0.00061 25 4XX -0.00085 -0.00016 -0.00038 -0.04409 -0.34201 26 4YY -0.00218 -0.00011 -0.00233 -0.28057 0.26322 27 4ZZ 0.00139 0.00029 0.00193 0.23830 0.08228 28 4XY -0.00329 0.00007 -0.00116 -0.13988 0.17789 29 4XZ 0.10478 -0.04817 -0.30306 0.00253 0.00099 30 4YZ -0.23705 0.27361 -0.19768 0.00128 -0.00152 31 3 N 1S -0.00010 0.00002 0.00002 0.00000 -0.01981 32 2S -0.00764 0.00034 0.00051 0.00000 -0.53418 33 2PX 0.00058 0.00000 -0.00016 0.00000 0.18878 34 2PY -0.00003 0.00026 0.00204 0.25778 0.00000 35 2PZ 0.00000 -0.00385 -0.00018 0.00006 -0.00009 36 3S 0.00942 -0.00075 -0.00145 0.00003 1.79578 37 3PX 0.00956 -0.00022 0.00068 -0.00001 -1.01296 38 3PY -0.00150 -0.00012 0.00572 0.71205 -0.00008 39 3PZ -0.00001 0.14404 -0.34007 0.00264 0.00025 40 4XX 0.00697 -0.00042 0.00021 0.00000 -0.09303 41 4YY -0.00147 0.00004 -0.00016 0.00000 0.23234 42 4ZZ -0.00586 0.00043 0.00000 0.00000 -0.15282 43 4XY 0.00052 0.00017 0.00035 0.04390 0.00002 44 4XZ 0.00000 -0.23620 0.38204 -0.00299 0.00022 45 4YZ 0.49451 0.00000 0.00000 0.00024 -0.00058 46 4 Br 1S -0.00007 0.00000 0.00000 0.00000 0.00157 47 2S 0.00022 -0.00001 0.00000 0.00000 -0.00571 48 3S 0.00035 -0.00001 0.00001 0.00000 -0.00295 49 4S -0.00192 0.00008 0.00000 0.00000 0.03522 50 5S 0.00429 -0.00018 -0.00002 0.00000 -0.17748 51 6S -0.00418 0.00016 -0.00008 0.00001 0.41209 52 7PX 0.00033 -0.00001 0.00000 0.00000 -0.00666 53 7PY 0.00000 0.00000 0.00000 -0.00003 0.00000 54 7PZ 0.00000 0.00134 -0.00177 0.00001 0.00000 55 8PX -0.00109 0.00004 -0.00001 0.00000 0.02183 56 8PY -0.00001 0.00000 0.00000 -0.00020 0.00000 57 8PZ 0.00000 -0.00426 0.00562 -0.00004 0.00000 58 9PX 0.00298 -0.00012 0.00005 0.00000 -0.07249 59 9PY -0.00005 0.00001 0.00016 0.01958 0.00000 60 9PZ 0.00000 0.01059 -0.01585 0.00013 0.00000 61 10PX 0.00745 -0.00031 0.00007 0.00000 -0.27320 62 10PY 0.00050 0.00003 -0.00101 -0.12914 0.00000 63 10PZ 0.00000 -0.01684 0.04654 -0.00037 0.00013 64 11XX 0.00036 -0.00001 -0.00001 0.00000 -0.00761 65 11YY -0.00045 0.00002 0.00000 0.00000 0.00640 66 11ZZ -0.00049 0.00002 0.00000 0.00000 0.00976 67 11XY 0.00006 0.00000 -0.00012 -0.01552 0.00000 68 11XZ 0.00000 0.00396 -0.00274 0.00002 0.00000 69 11YZ 0.00360 0.00000 0.00000 0.00001 0.00000 70 12XX -0.00934 0.00038 -0.00003 0.00000 0.15635 71 12YY -0.00063 0.00003 -0.00001 0.00000 -0.00763 72 12ZZ -0.00036 0.00002 -0.00002 0.00000 -0.04398 73 12XY -0.00045 -0.00003 0.00092 0.11752 0.00000 74 12XZ 0.00000 -0.01664 0.00000 0.00000 -0.00007 75 12YZ -0.01749 0.00000 0.00000 -0.00004 -0.00002 76 5 C 1S -0.00049 -0.00002 0.00004 0.01060 0.04870 77 2S 0.00072 -0.00046 -0.00078 -0.03141 0.32854 78 2PX 0.00123 -0.00009 -0.00123 -0.14902 -0.14821 79 2PY 0.00112 0.00007 0.00072 0.08823 0.10484 80 2PZ 0.00597 -0.10689 -0.01446 0.00023 0.00014 81 3S 0.01427 0.00126 -0.00669 -1.05755 -1.51040 82 3PX 0.00348 0.00041 0.00310 0.27741 -0.75233 83 3PY -0.00142 0.00041 -0.00403 -0.51904 0.25707 84 3PZ 0.19869 -0.29552 0.04433 -0.00082 0.00282 85 4XX 0.00066 -0.00012 0.00299 0.33800 -0.46159 86 4YY -0.00295 -0.00004 0.00064 0.06393 0.01606 87 4ZZ 0.00162 0.00021 -0.00379 -0.42266 0.48845 88 4XY -0.00130 -0.00018 -0.00065 -0.06655 0.30954 89 4XZ -0.45981 0.51474 0.34857 -0.00318 -0.00211 90 4YZ 0.44133 0.45166 -0.02394 0.00033 -0.00284 91 6 H 1S 0.07727 -0.43890 -0.09754 0.21152 -0.09720 92 2S 0.06552 0.00340 0.06906 0.03094 0.05962 93 7 H 1S -0.08048 0.43883 0.10100 0.20968 -0.10158 94 2S -0.06554 -0.00348 -0.06855 0.03243 0.05942 95 8 C 1S -0.00001 0.00005 -0.00006 -0.01060 0.04870 96 2S 0.00546 0.00033 0.00037 0.03141 0.32851 97 2PX 0.00086 -0.00003 0.00120 0.14902 -0.14821 98 2PY -0.00131 0.00014 0.00078 0.08822 -0.10484 99 2PZ -0.00597 -0.10689 -0.01446 0.00016 -0.00010 100 3S -0.01034 -0.00180 0.00743 1.05752 -1.51022 101 3PX -0.00304 -0.00075 -0.00268 -0.27742 -0.75226 102 3PY 0.00617 0.00014 -0.00393 -0.51905 -0.25704 103 3PZ -0.19869 -0.29552 0.04434 -0.00038 -0.00251 104 4XX 0.00051 0.00023 -0.00248 -0.33800 -0.46158 105 4YY -0.00314 0.00027 -0.00055 -0.06394 0.01606 106 4ZZ 0.00174 -0.00048 0.00318 0.42267 0.48845 107 4XY 0.00267 -0.00049 -0.00052 -0.06655 -0.30954 108 4XZ 0.45981 0.51474 0.34856 -0.00273 0.00259 109 4YZ 0.44132 -0.45166 0.02394 -0.00012 -0.00271 110 9 H 1S -0.07894 -0.43880 -0.10088 -0.20964 -0.10162 111 2S -0.06522 0.00346 0.06849 -0.03232 0.05951 112 10 C 1S -0.00019 0.00000 0.00016 0.01859 -0.05191 113 2S -0.00205 0.00011 0.00516 0.63666 -0.12556 114 2PX 0.00074 -0.00005 -0.00186 -0.24475 -0.31647 115 2PY 0.00099 -0.00011 -0.00167 -0.18633 0.06097 116 2PZ -0.12254 -0.10882 0.02279 -0.00011 -0.00048 117 3S 0.00594 0.00102 -0.00546 -0.81946 0.72574 118 3PX 0.00035 -0.00069 0.00143 0.19625 -1.21296 119 3PY -0.00756 0.00042 0.01603 2.02296 0.52700 120 3PZ -0.21533 -0.05007 0.12164 -0.00088 0.00088 121 4XX -0.00049 -0.00014 -0.00257 -0.35882 0.28860 122 4YY 0.00262 -0.00011 -0.00049 -0.05386 -0.05485 123 4ZZ -0.00264 0.00034 0.00241 0.32008 -0.38380 124 4XY 0.00012 0.00025 0.00181 0.24370 -0.02190 125 4XZ 0.00923 -0.15012 0.56161 -0.00434 -0.00043 126 4YZ 0.10663 0.02540 -0.22364 0.00175 -0.00143 127 11 O 1S -0.00004 0.00001 0.00011 0.01229 -0.00096 128 2S -0.00210 0.00012 0.00292 0.34300 0.06733 129 2PX 0.00116 -0.00010 -0.00035 -0.03906 -0.09256 130 2PY 0.00107 0.00005 0.00031 0.04833 0.02969 131 2PZ -0.07150 -0.04268 0.01547 -0.00009 0.00002 132 3S 0.00480 -0.00052 -0.01214 -1.46721 -0.23879 133 3PX -0.00186 0.00034 0.00235 0.28520 0.43725 134 3PY -0.00045 0.00003 0.00153 0.17043 -0.12612 135 3PZ 0.15888 0.11009 -0.05877 0.00033 0.00039 136 4XX -0.00041 0.00017 0.00035 0.04409 -0.34199 137 4YY -0.00216 0.00016 0.00227 0.28057 0.26320 138 4ZZ 0.00128 -0.00028 -0.00181 -0.23830 0.08228 139 4XY 0.00259 -0.00032 -0.00108 -0.13989 -0.17787 140 4XZ -0.10478 -0.04817 -0.30306 0.00239 -0.00085 141 4YZ -0.23704 -0.27361 0.19768 -0.00150 -0.00143 142 12 H 1S 0.07881 0.43893 0.09765 -0.21156 -0.09718 143 2S 0.06584 -0.00340 -0.06913 -0.03105 0.05953 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.35142 2.39718 2.41583 2.45790 2.57135 1 1 C 1S -0.00028 -0.01724 -0.00003 0.06781 -0.07249 2 2S 0.00003 -0.69517 -0.00177 0.41438 0.00962 3 2PX -0.00118 -0.24988 -0.00076 0.02302 -0.08774 4 2PY 0.00027 -0.41084 -0.00115 0.06024 0.23647 5 2PZ -0.12689 -0.00026 0.06086 -0.00004 -0.00008 6 3S 0.00447 0.15112 -0.00089 -2.19867 2.18933 7 3PX -0.00331 -3.16967 -0.00904 1.08875 -0.55395 8 3PY -0.00203 -0.14909 -0.00144 -1.30591 0.41507 9 3PZ 0.10477 0.00045 0.09116 -0.00027 -0.00029 10 4XX 0.00158 -0.11431 -0.00016 -0.27648 0.34577 11 4YY -0.00041 0.16919 0.00031 -0.12784 0.03754 12 4ZZ -0.00198 0.00026 -0.00005 0.48051 -0.46640 13 4XY 0.00021 -0.14336 -0.00048 0.18119 0.23847 14 4XZ -0.16300 -0.00152 0.56339 -0.00017 0.00006 15 4YZ 0.26022 -0.00018 0.22358 -0.00024 0.00057 16 2 O 1S 0.00000 -0.00213 -0.00001 -0.00235 0.00483 17 2S 0.00041 -0.26966 -0.00066 0.29121 0.05550 18 2PX -0.00034 -0.07170 -0.00023 -0.01226 -0.02988 19 2PY -0.00016 -0.12834 -0.00033 0.15202 0.03441 20 2PZ -0.00067 -0.00008 0.01019 0.00010 0.00000 21 3S -0.00171 0.85574 0.00217 -0.69988 -0.20766 22 3PX 0.00153 0.65079 0.00197 -0.07303 0.16741 23 3PY 0.00024 0.45826 0.00138 -0.18415 -0.04431 24 3PZ 0.11234 0.00034 -0.05714 -0.00013 0.00023 25 4XX -0.00127 -0.40676 -0.00135 0.06881 -0.12015 26 4YY 0.00071 0.28767 0.00103 0.04729 0.13041 27 4ZZ 0.00055 0.05958 0.00014 -0.06501 0.05079 28 4XY 0.00051 0.37244 0.00112 0.06291 0.07920 29 4XZ -0.16150 0.00075 -0.20033 0.00006 -0.00019 30 4YZ 0.33859 0.00087 -0.17222 0.00019 0.00038 31 3 N 1S -0.00007 0.00000 0.00000 0.00000 0.00000 32 2S -0.00251 0.00001 -0.00019 0.00000 0.00002 33 2PX 0.00092 -0.00001 0.00007 0.00000 0.00000 34 2PY -0.00020 0.20740 0.00041 -0.05988 0.11938 35 2PZ 0.00000 -0.00001 0.00000 -0.00002 -0.00004 36 3S 0.00836 -0.00002 0.00057 -0.00001 -0.00011 37 3PX -0.00480 0.00002 -0.00030 0.00000 0.00004 38 3PY 0.00338 -3.16509 -0.00946 -0.35829 1.05737 39 3PZ 0.00000 -0.00011 0.00000 0.00007 0.00015 40 4XX -0.00047 0.00000 -0.00001 0.00000 0.00000 41 4YY 0.00103 0.00000 -0.00005 0.00000 -0.00002 42 4ZZ -0.00051 0.00000 0.00007 0.00000 0.00002 43 4XY -0.00092 0.74347 0.00244 0.01941 -0.52758 44 4XZ 0.00000 0.00009 0.00000 -0.00011 0.00012 45 4YZ 0.06491 -0.00215 0.71664 -0.00038 0.00053 46 4 Br 1S 0.00001 0.00000 0.00000 0.00000 0.00000 47 2S -0.00003 0.00000 -0.00001 0.00000 0.00000 48 3S -0.00002 0.00000 0.00001 0.00000 0.00000 49 4S 0.00018 0.00000 0.00002 0.00000 0.00000 50 5S -0.00091 0.00001 -0.00016 0.00000 0.00000 51 6S 0.00208 -0.00001 0.00032 0.00000 -0.00001 52 7PX -0.00003 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00529 0.00002 0.00050 -0.00136 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00011 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00002 -0.01825 -0.00005 -0.00146 0.00459 57 8PZ 0.00000 0.00001 0.00000 0.00000 0.00001 58 9PX -0.00035 0.00000 0.00000 0.00000 0.00000 59 9PY -0.00009 0.10436 0.00029 -0.01070 -0.01296 60 9PZ 0.00000 -0.00002 0.00000 0.00001 -0.00001 61 10PX -0.00138 0.00001 -0.00017 0.00000 0.00000 62 10PY -0.00005 -0.02688 0.00003 0.11653 -0.12334 63 10PZ 0.00000 0.00002 0.00000 -0.00002 -0.00001 64 11XX -0.00004 0.00000 -0.00001 0.00000 0.00000 65 11YY 0.00003 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 -0.00600 0.00000 0.01115 -0.00814 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ -0.00106 -0.00001 0.00541 -0.00001 0.00001 70 12XX 0.00079 -0.00001 0.00005 0.00000 0.00000 71 12YY -0.00005 0.00000 -0.00002 0.00000 0.00000 72 12ZZ -0.00024 0.00000 -0.00007 0.00000 0.00000 73 12XY 0.00010 -0.05708 -0.00026 -0.09345 0.10425 74 12XZ 0.00000 0.00000 0.00000 0.00001 0.00004 75 12YZ 0.00598 0.00008 -0.02824 0.00006 -0.00006 76 5 C 1S 0.00022 0.04473 0.00010 -0.11534 0.00763 77 2S 0.00117 0.64484 0.00161 -0.35874 0.22528 78 2PX -0.00073 -0.02115 -0.00010 0.17427 -0.11957 79 2PY 0.00043 0.04612 0.00029 0.23902 0.17816 80 2PZ -0.02402 0.00004 0.00910 0.00003 0.00006 81 3S -0.00556 -3.34598 -0.00772 4.10427 -1.03650 82 3PX -0.00277 -1.39054 -0.00356 1.16627 -0.80252 83 3PY 0.00086 0.41071 0.00190 1.30965 0.52069 84 3PZ -0.57514 -0.00095 -0.02187 0.00049 0.00038 85 4XX -0.00217 -0.16531 -0.00057 -0.01217 -0.56261 86 4YY -0.00043 0.16597 0.00068 0.60226 0.47895 87 4ZZ 0.00287 -0.08354 -0.00033 -0.72861 0.03783 88 4XY 0.00134 -0.00256 -0.00009 -0.01084 0.45719 89 4XZ 0.40126 -0.00045 0.29596 0.00003 -0.00006 90 4YZ 0.58841 0.00112 -0.14130 0.00059 -0.00010 91 6 H 1S -0.44933 0.20539 -0.05594 0.02824 -0.00856 92 2S -0.00738 0.06822 0.02606 0.00756 0.06118 93 7 H 1S 0.44810 0.20612 0.05698 0.02831 -0.00894 94 2S 0.00786 0.06867 -0.02569 0.00738 0.06125 95 8 C 1S 0.00026 -0.04474 -0.00003 0.11534 -0.00763 96 2S 0.00204 -0.64485 -0.00125 0.35874 -0.22528 97 2PX -0.00068 0.02116 -0.00017 -0.17427 0.11957 98 2PY -0.00056 0.04613 0.00009 0.23902 0.17815 99 2PZ 0.02402 0.00003 -0.00910 0.00011 0.00003 100 3S -0.00949 3.34605 0.00557 -4.10427 1.03648 101 3PX -0.00445 1.39058 0.00252 -1.16627 0.80251 102 3PY -0.00224 0.41072 0.00156 1.30965 0.52070 103 3PZ 0.57514 0.00064 0.02187 0.00083 -0.00030 104 4XX -0.00255 0.16534 -0.00009 0.01216 0.56261 105 4YY 0.00000 -0.16598 -0.00057 -0.60226 -0.47894 106 4ZZ 0.00268 0.08351 0.00094 0.72862 -0.03783 107 4XY -0.00123 -0.00255 -0.00040 -0.01084 0.45719 108 4XZ -0.40126 0.00030 -0.29596 0.00026 -0.00010 109 4YZ 0.58841 0.00091 -0.14130 -0.00029 -0.00041 110 9 H 1S 0.44845 -0.20533 0.05585 -0.02820 0.00869 111 2S 0.00799 -0.06831 -0.02600 -0.00742 -0.06129 112 10 C 1S -0.00026 0.01724 -0.00004 -0.06781 0.07249 113 2S -0.00114 0.69518 0.00159 -0.41438 -0.00962 114 2PX -0.00170 0.24989 0.00050 -0.02302 0.08775 115 2PY 0.00071 -0.41084 -0.00116 0.06024 0.23645 116 2PZ 0.12689 0.00026 -0.06086 0.00002 -0.00004 117 3S 0.00319 -0.15118 0.00237 2.19868 -2.18923 118 3PX -0.00868 3.16973 0.00730 -1.08874 0.55397 119 3PY 0.00330 -0.14909 -0.00123 -1.30592 0.41500 120 3PZ -0.10477 -0.00105 -0.09116 0.00021 -0.00012 121 4XX 0.00130 0.11429 0.00056 0.27648 -0.34577 122 4YY -0.00008 -0.16919 -0.00050 0.12784 -0.03753 123 4ZZ -0.00198 -0.00023 -0.00032 -0.48051 0.46637 124 4XY 0.00011 -0.14335 -0.00043 0.18119 0.23846 125 4XZ 0.16300 0.00171 -0.56340 -0.00003 0.00008 126 4YZ 0.26021 -0.00015 0.22358 -0.00011 -0.00009 127 11 O 1S 0.00000 0.00213 0.00001 0.00235 -0.00483 128 2S 0.00011 0.26966 0.00073 -0.29120 -0.05551 129 2PX -0.00048 0.07171 0.00012 0.01226 0.02989 130 2PY 0.00030 -0.12835 -0.00034 0.15202 0.03441 131 2PZ 0.00067 -0.00002 -0.01019 0.00001 0.00000 132 3S -0.00073 -0.85574 -0.00226 0.69987 0.20769 133 3PX 0.00269 -0.65081 -0.00144 0.07303 -0.16743 134 3PY -0.00099 0.45826 0.00120 -0.18414 -0.04431 135 3PZ -0.11234 -0.00004 0.05714 -0.00005 0.00008 136 4XX -0.00195 0.40677 0.00097 -0.06881 0.12015 137 4YY 0.00155 -0.28768 -0.00064 -0.04729 -0.13040 138 4ZZ 0.00039 -0.05959 -0.00013 0.06501 -0.05079 139 4XY -0.00112 0.37245 0.00086 0.06291 0.07920 140 4XZ 0.16150 -0.00054 0.20033 0.00001 -0.00003 141 4YZ 0.33859 0.00083 -0.17223 0.00005 -0.00013 142 12 H 1S -0.44899 -0.20617 -0.05707 -0.02835 0.00881 143 2S -0.00726 -0.06859 0.02576 -0.00751 -0.06115 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.59388 2.64430 2.66426 2.73741 2.82065 1 1 C 1S 0.09964 -0.00002 -0.00002 -0.06540 -0.04131 2 2S -0.11850 -0.00007 0.00029 -0.22273 -0.35982 3 2PX -0.23083 0.00013 0.00002 0.10779 -0.20716 4 2PY -0.47537 0.00016 0.00017 0.15106 0.15452 5 2PZ 0.00000 -0.11467 0.13995 0.00011 0.00017 6 3S -2.37990 0.00022 0.00085 1.07905 -0.38565 7 3PX -0.34514 0.00107 0.00022 0.02688 -0.59294 8 3PY -1.77631 0.00117 -0.00006 1.33873 0.50757 9 3PZ 0.00010 -0.27817 0.13076 0.00030 0.00033 10 4XX 0.01019 -0.00043 0.00030 -0.18446 -0.00708 11 4YY -0.35039 0.00009 0.00018 0.37846 -0.16515 12 4ZZ 0.67006 0.00026 -0.00061 -0.29971 -0.00748 13 4XY -0.18542 -0.00002 0.00028 -0.31279 -0.68597 14 4XZ 0.00025 -0.15574 0.22900 -0.00008 0.00008 15 4YZ -0.00002 0.62770 -0.70158 -0.00050 -0.00011 16 2 O 1S -0.01665 0.00000 0.00000 0.01068 -0.00699 17 2S 0.33452 -0.00045 0.00036 -0.58576 -0.56429 18 2PX -0.10844 0.00017 -0.00008 0.11888 0.03243 19 2PY 0.10714 -0.00021 0.00023 -0.23375 -0.16550 20 2PZ 0.00011 0.00807 -0.02764 -0.00016 -0.00008 21 3S -0.60398 0.00078 -0.00065 1.08966 1.37330 22 3PX 0.33476 -0.00042 0.00006 -0.30751 -0.30725 23 3PY -0.09162 0.00008 -0.00016 0.33404 0.60510 24 3PZ -0.00025 0.31562 -0.28798 -0.00002 0.00016 25 4XX 0.01637 -0.00003 0.00003 0.09258 0.11759 26 4YY -0.08112 -0.00034 0.00045 0.00165 0.06646 27 4ZZ -0.02596 0.00027 -0.00033 -0.08911 -0.21908 28 4XY 0.14577 0.00005 -0.00013 -0.10993 -0.38859 29 4XZ -0.00001 -0.23871 0.26188 0.00018 -0.00014 30 4YZ 0.00000 0.56453 -0.60496 -0.00048 -0.00005 31 3 N 1S -0.11186 0.00001 0.00005 0.00000 -0.08439 32 2S -1.12747 0.00044 0.00012 -0.00001 0.28032 33 2PX -0.03285 -0.00005 0.00013 0.00000 -0.14152 34 2PY 0.00000 -0.00015 0.00008 -0.06765 0.00000 35 2PZ 0.00002 0.00000 0.05183 0.00004 0.00008 36 3S 5.47017 -0.00175 -0.00130 0.00004 0.48481 37 3PX -2.02590 0.00076 0.00037 -0.00001 -0.13680 38 3PY 0.00004 0.00068 0.00019 1.08877 0.00000 39 3PZ 0.00071 0.00000 0.03480 0.00004 0.00001 40 4XX 0.18813 -0.00013 -0.00018 0.00000 -0.57967 41 4YY 0.70593 -0.00015 -0.00028 0.00000 0.56726 42 4ZZ -0.88520 0.00015 0.00053 -0.00001 -0.35534 43 4XY -0.00002 0.00000 -0.00007 -0.48010 0.00000 44 4XZ -0.00055 0.00000 -0.36557 -0.00015 0.00002 45 4YZ 0.00022 0.20637 0.00001 -0.00003 0.00005 46 4 Br 1S -0.00181 0.00000 0.00000 0.00000 -0.00141 47 2S 0.00583 0.00000 -0.00001 0.00000 0.02401 48 3S 0.00880 -0.00001 0.00001 0.00000 -0.05951 49 4S -0.05498 0.00001 0.00003 0.00000 -0.01028 50 5S -0.06083 0.00008 0.00002 0.00000 -0.16425 51 6S 0.57015 -0.00032 -0.00015 0.00000 0.30593 52 7PX 0.00829 0.00000 0.00000 0.00000 -0.00975 53 7PY 0.00000 0.00000 0.00000 -0.00028 0.00000 54 7PZ 0.00000 0.00000 0.00179 0.00000 0.00000 55 8PX -0.02697 0.00001 0.00001 0.00000 0.03159 56 8PY 0.00000 0.00000 0.00000 0.00124 0.00000 57 8PZ 0.00001 0.00000 -0.00563 0.00000 -0.00001 58 9PX 0.04277 -0.00001 -0.00002 0.00000 -0.06049 59 9PY 0.00000 -0.00003 -0.00001 -0.01200 0.00000 60 9PZ -0.00001 0.00000 0.00993 0.00000 0.00002 61 10PX -0.08441 0.00011 -0.00001 0.00000 -0.14107 62 10PY 0.00000 0.00004 -0.00001 -0.06703 0.00000 63 10PZ 0.00003 0.00000 0.00854 0.00001 0.00007 64 11XX 0.00511 0.00001 0.00000 0.00000 0.01672 65 11YY -0.00826 0.00001 0.00000 0.00000 0.03507 66 11ZZ -0.00969 0.00001 -0.00001 0.00000 0.03691 67 11XY 0.00000 0.00001 0.00000 0.00153 0.00000 68 11XZ 0.00000 0.00000 0.00899 0.00000 0.00001 69 11YZ 0.00000 0.00363 0.00000 0.00000 0.00000 70 12XX -0.25509 0.00006 0.00007 0.00000 0.11556 71 12YY -0.11118 0.00005 0.00005 0.00000 -0.07156 72 12ZZ -0.11754 0.00006 0.00008 0.00000 -0.09318 73 12XY 0.00000 -0.00002 0.00002 0.03451 0.00000 74 12XZ 0.00004 0.00000 -0.05274 -0.00002 -0.00010 75 12YZ 0.00000 -0.02064 0.00000 0.00000 0.00000 76 5 C 1S -0.00466 -0.00003 0.00000 -0.00957 0.02465 77 2S 0.05347 -0.00003 -0.00012 0.13148 0.04677 78 2PX 0.08253 0.00007 -0.00008 -0.05534 -0.09403 79 2PY -0.03697 0.00000 0.00006 0.08129 -0.03386 80 2PZ -0.00001 -0.02054 0.00434 0.00006 0.00000 81 3S 0.32718 0.00075 0.00028 -0.60723 -0.54025 82 3PX 0.29021 0.00042 0.00001 -0.35532 -0.30098 83 3PY 0.22588 -0.00069 0.00029 -0.27284 -0.01930 84 3PZ -0.00015 0.42114 -0.04206 -0.00028 -0.00001 85 4XX 0.06637 0.00018 -0.00013 -0.27354 -0.28150 86 4YY -0.06056 0.00010 0.00002 0.37118 0.16969 87 4ZZ -0.01998 -0.00035 0.00016 -0.17387 0.12071 88 4XY 0.02914 -0.00035 0.00035 -0.49739 -0.10485 89 4XZ 0.00020 -0.34432 0.17003 -0.00003 0.00003 90 4YZ 0.00006 -0.27965 0.05223 0.00030 -0.00004 91 6 H 1S -0.00639 0.26708 -0.07288 0.11628 0.01105 92 2S 0.05932 0.01834 0.01808 -0.08075 -0.00028 93 7 H 1S -0.00613 -0.26701 0.07271 0.11646 0.01105 94 2S 0.05922 -0.01849 -0.01797 -0.08059 -0.00031 95 8 C 1S -0.00466 0.00001 0.00001 0.00957 0.02465 96 2S 0.05347 0.00007 0.00000 -0.13148 0.04677 97 2PX 0.08253 -0.00005 0.00000 0.05534 -0.09403 98 2PY 0.03697 -0.00004 0.00003 0.08129 0.03386 99 2PZ -0.00005 0.02054 0.00434 0.00004 0.00007 100 3S 0.32716 -0.00053 -0.00039 0.60721 -0.54023 101 3PX 0.29022 -0.00056 -0.00015 0.35531 -0.30097 102 3PY -0.22586 -0.00004 0.00036 -0.27285 0.01930 103 3PZ 0.00018 -0.42115 -0.04207 -0.00015 -0.00006 104 4XX 0.06639 0.00006 0.00019 0.27353 -0.28149 105 4YY -0.06057 0.00014 -0.00001 -0.37118 0.16969 106 4ZZ -0.01998 -0.00021 -0.00015 0.17388 0.12071 107 4XY -0.02911 -0.00049 0.00028 -0.49739 0.10486 108 4XZ 0.00005 0.34431 0.17003 -0.00015 0.00012 109 4YZ 0.00002 -0.27965 -0.05223 -0.00003 -0.00008 110 9 H 1S -0.00622 -0.26711 -0.07273 -0.11637 0.01105 111 2S 0.05936 -0.01839 0.01794 0.08065 -0.00039 112 10 C 1S 0.09964 -0.00003 -0.00002 0.06540 -0.04131 113 2S -0.11852 -0.00003 -0.00009 0.22273 -0.35982 114 2PX -0.23083 -0.00004 0.00017 -0.10779 -0.20716 115 2PY 0.47539 -0.00015 -0.00005 0.15107 -0.15451 116 2PZ 0.00018 0.11466 0.13995 0.00006 0.00010 117 3S -2.37999 0.00075 0.00043 -1.07907 -0.38566 118 3PX -0.34517 -0.00052 0.00004 -0.02691 -0.59292 119 3PY 1.77633 -0.00042 -0.00068 1.33875 -0.50757 120 3PZ 0.00028 0.27817 0.13076 0.00008 0.00018 121 4XX 0.01018 0.00019 -0.00002 0.18446 -0.00708 122 4YY -0.35039 -0.00009 0.00017 -0.37847 -0.16515 123 4ZZ 0.67007 -0.00016 -0.00020 0.29971 -0.00748 124 4XY 0.18543 -0.00004 0.00021 -0.31278 0.68598 125 4XZ 0.00041 0.15573 0.22899 0.00004 0.00009 126 4YZ 0.00022 0.62769 0.70159 -0.00003 -0.00012 127 11 O 1S -0.01665 0.00000 0.00001 -0.01068 -0.00699 128 2S 0.33451 0.00005 -0.00021 0.58576 -0.56429 129 2PX -0.10844 -0.00005 0.00004 -0.11888 0.03243 130 2PY -0.10714 -0.00009 0.00008 -0.23375 0.16550 131 2PZ 0.00003 -0.00807 -0.02764 0.00003 -0.00002 132 3S -0.60396 0.00017 0.00042 -1.08965 1.37329 133 3PX 0.33477 0.00002 -0.00019 0.30751 -0.30725 134 3PY 0.09161 -0.00004 -0.00009 0.33404 -0.60510 135 3PZ -0.00028 -0.31562 -0.28799 -0.00006 0.00005 136 4XX 0.01638 0.00001 0.00014 -0.09258 0.11759 137 4YY -0.08113 0.00012 -0.00001 -0.00165 0.06646 138 4ZZ -0.02596 -0.00006 -0.00011 0.08910 -0.21909 139 4XY -0.14577 0.00013 0.00018 -0.10993 0.38860 140 4XZ 0.00013 0.23870 0.26188 0.00004 -0.00008 141 4YZ 0.00037 0.56452 0.60496 -0.00002 -0.00003 142 12 H 1S -0.00629 0.26698 0.07285 -0.11636 0.01105 143 2S 0.05917 0.01844 -0.01811 0.08069 -0.00020 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.94449 2.96819 3.04528 3.15214 3.92338 1 1 C 1S -0.00044 -0.03086 -0.01160 -0.00541 -0.11100 2 2S -0.69390 -1.07117 0.77486 0.09217 0.84134 3 2PX -0.23738 -0.33605 0.22027 0.18372 -0.00022 4 2PY 0.42208 0.82917 -0.66164 0.16449 0.13517 5 2PZ 0.00023 0.00034 -0.00023 -0.00003 0.00003 6 3S -1.20176 -1.17058 1.20175 0.64668 -1.69253 7 3PX -0.64224 -0.10823 -0.25908 0.21473 -0.65762 8 3PY 0.25736 1.02421 -0.15345 0.36878 -0.97846 9 3PZ 0.00040 0.00040 -0.00006 -0.00002 0.00023 10 4XX -0.45746 0.13861 -0.63636 -0.49782 -0.43218 11 4YY 0.23293 -0.41461 0.71086 0.62633 -0.47040 12 4ZZ 0.28510 0.27949 -0.34169 -0.06215 -0.37255 13 4XY 0.42513 0.33773 -0.31460 0.65605 0.25709 14 4XZ 0.00035 0.00011 0.00009 0.00018 0.00006 15 4YZ -0.00015 -0.00030 0.00034 -0.00003 -0.00012 16 2 O 1S -0.00708 -0.00339 0.01627 0.00451 -0.03370 17 2S -0.50818 -0.61902 0.12706 -0.02114 0.06920 18 2PX -0.00740 -0.07449 0.12951 0.04700 -0.07156 19 2PY 0.05000 0.21759 -0.30056 0.00096 0.08784 20 2PZ 0.00002 0.00009 -0.00014 -0.00002 0.00006 21 3S 1.61094 2.28263 -1.13713 -0.02250 0.37089 22 3PX -0.04280 -0.57365 0.48746 0.21755 0.19236 23 3PY 0.97557 1.22044 -0.67500 0.05104 0.30270 24 3PZ 0.00024 0.00051 -0.00034 -0.00002 -0.00006 25 4XX -0.39031 -0.14792 0.00304 -0.28847 -0.20371 26 4YY 0.82941 0.91851 -0.49661 0.30341 0.04916 27 4ZZ -0.27604 -0.35859 0.26058 0.01074 -0.08760 28 4XY -0.01704 -0.62084 0.66319 0.39377 -0.00246 29 4XZ 0.00006 -0.00027 0.00030 0.00022 0.00008 30 4YZ 0.00035 0.00062 -0.00051 0.00000 0.00005 31 3 N 1S -0.00502 0.00000 0.00029 0.00000 -0.51082 32 2S -0.36176 -0.00001 0.01468 0.00000 0.42550 33 2PX 0.10190 0.00000 -0.00637 0.00000 0.08654 34 2PY 0.00000 -0.04521 0.00000 0.27909 0.00000 35 2PZ -0.00005 0.00000 -0.00001 0.00002 -0.00004 36 3S 1.11423 0.00002 -0.09756 0.00000 6.09165 37 3PX 0.07301 0.00000 0.64768 0.00000 -0.75429 38 3PY 0.00001 0.16499 0.00001 1.03073 0.00000 39 3PZ -0.00004 -0.00005 -0.00017 0.00004 0.00027 40 4XX -0.27347 -0.00001 -0.51159 0.00001 -1.36507 41 4YY 0.30197 0.00000 0.40375 0.00000 -1.49609 42 4ZZ -0.04508 0.00000 0.01434 0.00000 -1.70428 43 4XY 0.00000 0.09658 0.00000 -0.84323 0.00000 44 4XZ 0.00013 0.00001 0.00023 -0.00002 -0.00013 45 4YZ 0.00005 -0.00003 0.00006 0.00031 0.00002 46 4 Br 1S -0.00056 0.00000 0.00003 0.00000 0.00168 47 2S 0.01107 0.00000 0.00755 0.00000 -0.00897 48 3S -0.02767 0.00000 -0.02796 0.00000 0.00246 49 4S -0.00680 0.00000 0.02063 0.00000 0.05405 50 5S -0.03418 0.00000 0.13445 0.00000 0.26025 51 6S -0.02281 0.00000 -0.57496 0.00000 -0.98850 52 7PX -0.00096 0.00000 -0.00491 0.00000 -0.00258 53 7PY 0.00000 -0.00069 0.00000 -0.00167 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00270 0.00000 0.01566 0.00000 0.00686 56 8PY 0.00000 0.00217 0.00000 0.00602 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.02049 0.00000 -0.01628 0.00000 0.03545 59 9PY 0.00000 0.00208 0.00000 -0.04269 0.00000 60 9PZ -0.00001 0.00000 0.00000 -0.00001 -0.00002 61 10PX 0.04075 0.00000 0.19598 0.00000 0.38431 62 10PY 0.00000 -0.05995 0.00000 0.00031 0.00000 63 10PZ 0.00000 0.00000 -0.00006 0.00001 -0.00013 64 11XX 0.01284 0.00000 0.01210 0.00000 -0.00255 65 11YY 0.01601 0.00000 0.01318 0.00000 -0.00568 66 11ZZ 0.01448 0.00000 0.01313 0.00000 0.00223 67 11XY 0.00000 -0.00609 0.00000 0.00790 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.02452 0.00000 0.09190 0.00000 0.04935 71 12YY 0.00307 0.00000 0.11592 0.00000 0.26477 72 12ZZ -0.00554 0.00000 0.11714 0.00000 0.20507 73 12XY 0.00000 0.05467 0.00000 -0.00559 0.00000 74 12XZ 0.00001 0.00000 0.00002 0.00000 0.00006 75 12YZ 0.00000 -0.00001 0.00000 0.00000 0.00001 76 5 C 1S -0.03445 -0.01944 -0.00990 -0.00228 -0.05701 77 2S 0.24904 -0.02218 0.10606 0.25150 0.43448 78 2PX 0.13431 -0.00206 0.05327 0.15290 0.07518 79 2PY -0.02479 -0.01764 -0.00290 -0.12550 -0.02636 80 2PZ 0.00003 0.00000 0.00002 -0.00001 -0.00001 81 3S -0.16363 0.18488 -0.30594 -0.77190 0.08077 82 3PX 0.05559 0.28736 -0.15649 0.11137 0.07596 83 3PY 0.02568 -0.13120 0.04409 -0.57709 0.17985 84 3PZ -0.00023 -0.00015 -0.00011 -0.00021 -0.00008 85 4XX 0.18307 0.07908 0.00660 0.36491 -0.13624 86 4YY -0.16579 -0.08654 -0.00817 -0.41878 -0.25413 87 4ZZ -0.21531 -0.08995 -0.06647 -0.06843 -0.23398 88 4XY -0.13560 0.06446 -0.09994 -0.10207 -0.01824 89 4XZ 0.00010 0.00001 0.00004 0.00003 0.00004 90 4YZ 0.00007 -0.00002 -0.00003 -0.00013 0.00006 91 6 H 1S 0.05742 -0.00532 0.02851 0.04853 0.04031 92 2S 0.03030 0.04856 -0.03810 -0.00618 -0.01241 93 7 H 1S 0.05759 -0.00531 0.02855 0.04856 0.04042 94 2S 0.03038 0.04864 -0.03803 -0.00614 -0.01248 95 8 C 1S -0.03445 0.01943 -0.00990 0.00228 -0.05701 96 2S 0.24904 0.02219 0.10606 -0.25150 0.43447 97 2PX 0.13431 0.00206 0.05327 -0.15290 0.07518 98 2PY 0.02479 -0.01764 0.00289 -0.12550 0.02636 99 2PZ -0.00004 0.00000 -0.00002 0.00002 -0.00004 100 3S -0.16365 -0.18488 -0.30593 0.77191 0.08075 101 3PX 0.05560 -0.28736 -0.15649 -0.11137 0.07596 102 3PY -0.02567 -0.13120 -0.04409 -0.57709 -0.17984 103 3PZ 0.00009 0.00006 0.00016 -0.00018 0.00011 104 4XX 0.18307 -0.07907 0.00660 -0.36491 -0.13624 105 4YY -0.16579 0.08653 -0.00817 0.41878 -0.25412 106 4ZZ -0.21531 0.08994 -0.06647 0.06843 -0.23397 107 4XY 0.13560 0.06447 0.09994 -0.10207 0.01824 108 4XZ -0.00018 0.00007 -0.00005 0.00009 -0.00005 109 4YZ 0.00002 0.00000 -0.00004 0.00015 0.00004 110 9 H 1S 0.05757 0.00532 0.02855 -0.04853 0.04041 111 2S 0.03035 -0.04861 -0.03804 0.00613 -0.01240 112 10 C 1S -0.00044 0.03086 -0.01160 0.00541 -0.11099 113 2S -0.69394 1.07113 0.77486 -0.09218 0.84129 114 2PX -0.23739 0.33604 0.22027 -0.18372 -0.00021 115 2PY -0.42211 0.82915 0.66164 0.16449 -0.13517 116 2PZ 0.00007 -0.00008 -0.00004 0.00007 0.00000 117 3S -1.20181 1.17052 1.20175 -0.64669 -1.69259 118 3PX -0.64226 0.10819 -0.25908 -0.21473 -0.65763 119 3PY -0.25741 1.02420 0.15346 0.36878 0.97842 120 3PZ 0.00015 0.00002 0.00001 0.00014 0.00026 121 4XX -0.45745 -0.13863 -0.63637 0.49782 -0.43214 122 4YY 0.23291 0.41462 0.71086 -0.62633 -0.47036 123 4ZZ 0.28511 -0.27947 -0.34169 0.06216 -0.37253 124 4XY -0.42515 0.33770 0.31461 0.65605 -0.25709 125 4XZ 0.00023 -0.00002 0.00012 -0.00012 0.00001 126 4YZ 0.00007 -0.00008 -0.00005 -0.00027 0.00007 127 11 O 1S -0.00708 0.00339 0.01627 -0.00451 -0.03371 128 2S -0.50821 0.61900 0.12707 0.02114 0.06919 129 2PX -0.00740 0.07449 0.12951 -0.04700 -0.07155 130 2PY -0.05001 0.21759 0.30057 0.00095 -0.08783 131 2PZ 0.00000 -0.00001 -0.00004 0.00002 0.00002 132 3S 1.61105 -2.28255 -1.13713 0.02251 0.37101 133 3PX -0.04282 0.57363 0.48745 -0.21756 0.19235 134 3PY -0.97562 1.22040 0.67500 0.05104 -0.30272 135 3PZ 0.00003 -0.00016 -0.00011 0.00007 -0.00007 136 4XX -0.39031 0.14791 0.00305 0.28846 -0.20374 137 4YY 0.82945 -0.91847 -0.49663 -0.30340 0.04913 138 4ZZ -0.27606 0.35858 0.26058 -0.01075 -0.08763 139 4XY 0.01706 -0.62083 -0.66319 0.39378 0.00246 140 4XZ 0.00003 0.00006 0.00008 -0.00011 0.00005 141 4YZ -0.00002 0.00016 0.00018 -0.00015 -0.00001 142 12 H 1S 0.05745 0.00531 0.02850 -0.04855 0.04032 143 2S 0.03034 -0.04859 -0.03810 0.00619 -0.01248 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.00070 4.07372 4.12526 4.41555 4.45697 1 1 C 1S 0.20958 0.04716 0.13614 0.09719 -0.28058 2 2S -1.68059 -0.70357 -0.88664 -0.01832 1.43984 3 2PX 0.07597 0.07041 0.13557 0.04571 -0.08184 4 2PY -0.02827 0.06602 -0.02737 -0.00515 0.13123 5 2PZ -0.00008 -0.00004 -0.00007 -0.00002 0.00013 6 3S -1.16699 -1.02489 -0.40088 1.33892 0.33564 7 3PX -0.05172 -0.90815 -0.49808 0.29096 -0.71511 8 3PY 1.47347 2.46136 -0.08861 -1.84278 1.39275 9 3PZ 0.00052 0.00077 0.00021 -0.00072 0.00031 10 4XX 0.93555 0.32845 0.40814 0.08948 -1.20505 11 4YY 1.16224 0.49979 0.82720 0.27572 -1.36094 12 4ZZ 0.86044 0.28110 0.49847 0.26182 -0.89261 13 4XY -0.00889 -0.06152 0.10677 0.06754 0.06471 14 4XZ -0.00005 0.00003 -0.00001 0.00002 0.00011 15 4YZ 0.00002 0.00001 0.00006 0.00004 -0.00009 16 2 O 1S -0.26848 -0.39838 -0.03907 0.22618 -0.15856 17 2S -0.36469 -0.53461 -0.07809 0.41916 -0.30206 18 2PX 0.12280 0.10727 0.05374 -0.02687 -0.03917 19 2PY -0.24606 -0.24175 -0.10579 0.06947 0.09284 20 2PZ -0.00011 -0.00013 -0.00004 0.00004 0.00002 21 3S 3.55956 5.61668 0.45081 -3.80152 2.83876 22 3PX -0.36050 -0.48765 0.11634 0.46223 -0.33801 23 3PY 0.60941 1.12045 0.04411 -0.85733 0.91035 24 3PZ 0.00024 0.00053 -0.00006 -0.00037 0.00047 25 4XX -0.90745 -1.33797 -0.18712 0.73393 -0.50050 26 4YY -0.88769 -1.20642 -0.17079 0.62163 -0.16030 27 4ZZ -0.91240 -1.34476 -0.11400 0.74307 -0.63442 28 4XY -0.01716 -0.07410 0.10503 0.14037 -0.16786 29 4XZ 0.00000 -0.00002 0.00009 0.00006 -0.00010 30 4YZ -0.00003 0.00005 -0.00005 -0.00005 0.00025 31 3 N 1S -0.00001 0.05339 -0.18056 0.00000 0.13143 32 2S 0.00001 0.26152 0.16670 0.00000 -0.24450 33 2PX 0.00000 -0.09656 0.09972 0.00000 -0.14113 34 2PY 0.08089 0.00000 0.00000 0.05624 0.00000 35 2PZ 0.00003 0.00006 -0.00003 -0.00001 0.00005 36 3S 0.00010 -1.95975 1.99683 -0.00002 -1.74871 37 3PX -0.00001 1.69543 0.07583 0.00000 0.42391 38 3PY 0.67847 -0.00001 0.00000 -0.05436 0.00000 39 3PZ -0.00009 -0.00072 -0.00005 0.00010 -0.00016 40 4XX -0.00002 -0.08616 -0.59929 0.00000 0.51732 41 4YY -0.00003 0.03229 -0.72188 0.00000 0.78059 42 4ZZ -0.00003 0.24717 -0.57302 0.00000 0.34781 43 4XY -0.29220 0.00000 0.00000 -0.05786 0.00000 44 4XZ 0.00000 0.00017 0.00004 0.00000 -0.00004 45 4YZ 0.00011 -0.00002 0.00000 0.00001 0.00003 46 4 Br 1S 0.00000 -0.00012 0.00092 0.00000 -0.00084 47 2S 0.00000 0.00851 -0.00603 0.00000 0.00546 48 3S 0.00000 -0.02411 0.00645 0.00000 -0.00621 49 4S 0.00000 -0.00395 0.02297 0.00000 -0.02007 50 5S 0.00000 -0.05350 0.04414 0.00000 -0.08602 51 6S -0.00002 -0.23406 -0.34337 0.00000 0.29353 52 7PX 0.00000 0.00498 0.00054 0.00000 0.00289 53 7PY -0.00304 0.00000 0.00000 0.00171 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 -0.01740 -0.00282 0.00000 -0.00903 56 8PY 0.01003 0.00000 0.00000 -0.00560 0.00000 57 8PZ 0.00000 0.00001 0.00000 0.00000 0.00001 58 9PX 0.00000 0.12761 0.05769 0.00000 0.01285 59 9PY -0.03046 0.00000 0.00000 0.01440 0.00000 60 9PZ 0.00000 -0.00006 -0.00003 0.00000 -0.00002 61 10PX 0.00001 0.18798 0.15274 0.00000 -0.06289 62 10PY -0.06976 0.00000 0.00000 0.02352 0.00000 63 10PZ 0.00002 -0.00002 -0.00004 0.00000 0.00004 64 11XX 0.00000 0.01783 -0.00519 0.00000 0.00931 65 11YY 0.00000 0.01126 -0.00510 0.00000 0.00069 66 11ZZ 0.00000 0.01206 0.00184 0.00000 -0.00285 67 11XY -0.00754 0.00000 0.00000 0.00213 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 -0.14152 -0.01109 0.00000 -0.10065 71 12YY 0.00000 0.03723 0.09346 0.00000 -0.05765 72 12ZZ 0.00000 0.00766 0.04523 0.00000 -0.05078 73 12XY 0.08685 0.00000 0.00000 -0.02652 0.00000 74 12XZ -0.00001 0.00003 0.00002 0.00001 0.00001 75 12YZ -0.00003 0.00000 0.00000 0.00000 -0.00001 76 5 C 1S 0.08345 -0.06685 0.30243 0.32536 0.17216 77 2S -0.43646 0.53909 -1.61748 -1.60895 -0.87029 78 2PX -0.09109 -0.08137 0.00574 0.08185 0.07835 79 2PY 0.02181 0.02120 -0.02921 0.08563 -0.01752 80 2PZ 0.00002 0.00003 0.00000 -0.00001 -0.00001 81 3S -0.74594 -0.36643 -1.44182 -2.03789 -1.36503 82 3PX 0.14926 -0.34583 -0.08746 -0.17713 -0.34933 83 3PY -0.41989 -0.29283 0.17048 0.18481 -0.07188 84 3PZ -0.00031 -0.00009 -0.00008 0.00041 0.00017 85 4XX 0.15474 -0.40029 1.09596 1.16066 0.79047 86 4YY 0.39098 -0.22027 0.99972 1.35384 0.57677 87 4ZZ 0.33102 -0.26766 1.18609 1.18158 0.63771 88 4XY -0.03117 -0.08798 0.00905 0.03637 -0.12328 89 4XZ -0.00002 -0.00006 0.00000 0.00002 -0.00003 90 4YZ 0.00001 0.00002 -0.00004 0.00007 -0.00003 91 6 H 1S -0.02848 0.03153 -0.09753 -0.01862 -0.01485 92 2S 0.15475 -0.06142 0.34956 0.35092 0.15666 93 7 H 1S -0.02845 0.03149 -0.09747 -0.01869 -0.01492 94 2S 0.15491 -0.06133 0.34958 0.35064 0.15657 95 8 C 1S -0.08345 -0.06684 0.30243 -0.32536 0.17216 96 2S 0.43647 0.53909 -1.61748 1.60895 -0.87029 97 2PX 0.09109 -0.08137 0.00574 -0.08185 0.07835 98 2PY 0.02181 -0.02120 0.02921 0.08563 0.01752 99 2PZ -0.00002 0.00008 0.00000 0.00003 0.00002 100 3S 0.74593 -0.36644 -1.44182 2.03789 -1.36504 101 3PX -0.14926 -0.34583 -0.08746 0.17713 -0.34933 102 3PY -0.41990 0.29283 -0.17048 0.18482 0.07187 103 3PZ 0.00001 -0.00030 0.00006 -0.00004 -0.00025 104 4XX -0.15474 -0.40029 1.09596 -1.16066 0.79047 105 4YY -0.39099 -0.22027 0.99972 -1.35383 0.57678 106 4ZZ -0.33103 -0.26766 1.18609 -1.18158 0.63771 107 4XY -0.03116 0.08798 -0.00905 0.03638 0.12328 108 4XZ -0.00005 0.00004 0.00002 -0.00001 -0.00003 109 4YZ -0.00002 -0.00004 -0.00005 -0.00007 -0.00006 110 9 H 1S 0.02846 0.03147 -0.09748 0.01866 -0.01492 111 2S -0.15480 -0.06158 0.34958 -0.35078 0.15646 112 10 C 1S -0.20958 0.04716 0.13614 -0.09719 -0.28058 113 2S 1.68061 -0.70359 -0.88664 0.01833 1.43984 114 2PX -0.07597 0.07041 0.13558 -0.04571 -0.08184 115 2PY -0.02827 -0.06602 0.02737 -0.00515 -0.13123 116 2PZ 0.00004 -0.00001 -0.00004 0.00001 0.00005 117 3S 1.16690 -1.02490 -0.40089 -1.33891 0.33565 118 3PX 0.05168 -0.90813 -0.49808 -0.29095 -0.71510 119 3PY 1.47348 -2.46140 0.08860 -1.84280 -1.39275 120 3PZ 0.00006 0.00024 0.00012 0.00000 0.00015 121 4XX -0.93555 0.32846 0.40815 -0.08949 -1.20505 122 4YY -1.16225 0.49981 0.82721 -0.27573 -1.36094 123 4ZZ -0.86045 0.28111 0.49848 -0.26183 -0.89260 124 4XY -0.00889 0.06152 -0.10677 0.06754 -0.06470 125 4XZ 0.00005 -0.00002 0.00003 -0.00005 0.00009 126 4YZ -0.00003 0.00000 0.00006 0.00001 -0.00001 127 11 O 1S 0.26847 -0.39838 -0.03907 -0.22618 -0.15855 128 2S 0.36468 -0.53462 -0.07809 -0.41916 -0.30206 129 2PX -0.12280 0.10727 0.05374 0.02687 -0.03917 130 2PY -0.24606 0.24175 0.10579 0.06947 -0.09284 131 2PZ 0.00003 -0.00003 -0.00002 -0.00001 0.00000 132 3S -3.55947 5.61672 0.45082 3.80153 2.83875 133 3PX 0.36049 -0.48765 0.11634 -0.46223 -0.33800 134 3PY 0.60939 -1.12046 -0.04411 -0.85733 -0.91034 135 3PZ -0.00010 0.00012 -0.00002 0.00013 0.00011 136 4XX 0.90743 -1.33798 -0.18712 -0.73393 -0.50050 137 4YY 0.88768 -1.20643 -0.17080 -0.62163 -0.16030 138 4ZZ 0.91238 -1.34477 -0.11400 -0.74307 -0.63442 139 4XY -0.01716 0.07410 -0.10503 0.14037 0.16786 140 4XZ 0.00000 0.00000 0.00003 0.00000 -0.00005 141 4YZ 0.00000 -0.00001 0.00003 -0.00003 -0.00005 142 12 H 1S 0.02848 0.03155 -0.09753 0.01865 -0.01485 143 2S -0.15486 -0.06116 0.34957 -0.35078 0.15677 141 142 143 (A)--V (A)--V (A)--V EIGENVALUES -- 4.80185 8.57050 72.79989 1 1 C 1S -0.31896 0.00145 0.00276 2 2S 0.75708 0.01588 0.01996 3 2PX -0.06032 -0.00101 -0.00200 4 2PY 0.06744 0.00557 0.00737 5 2PZ 0.00010 0.00000 0.00000 6 3S -0.05731 -0.04034 -0.08670 7 3PX -2.25696 -0.11262 -0.15507 8 3PY 3.25129 0.10092 0.11072 9 3PZ 0.00124 0.00005 0.00006 10 4XX -1.06418 -0.01393 -0.01410 11 4YY -1.14748 -0.00782 -0.00476 12 4ZZ -0.91204 0.00535 0.00738 13 4XY 0.11006 -0.01700 -0.01917 14 4XZ 0.00007 0.00001 0.00001 15 4YZ -0.00013 0.00000 0.00000 16 2 O 1S -0.31284 -0.00243 -0.00247 17 2S -0.72515 -0.01267 -0.01317 18 2PX -0.01574 0.00836 0.01008 19 2PY 0.01351 -0.00158 -0.00272 20 2PZ -0.00003 -0.00001 -0.00001 21 3S 6.01522 0.11974 0.14268 22 3PX -0.46929 -0.03487 -0.04442 23 3PY 1.61609 0.03361 0.04312 24 3PZ 0.00076 0.00003 0.00004 25 4XX -1.04500 -0.01272 -0.01541 26 4YY -0.59293 -0.00179 -0.00093 27 4ZZ -1.09329 -0.00197 -0.00024 28 4XY -0.18275 -0.01017 -0.01168 29 4XZ -0.00006 0.00000 0.00000 30 4YZ 0.00026 0.00001 0.00001 31 3 N 1S 0.00000 0.00669 0.00683 32 2S 0.00000 0.01898 0.03849 33 2PX 0.00000 0.02080 0.02643 34 2PY -0.03536 0.00000 0.00000 35 2PZ 0.00002 -0.00001 -0.00001 36 3S 0.00002 -0.12077 -0.08729 37 3PX 0.00000 0.13338 0.14898 38 3PY -0.71957 0.00000 0.00000 39 3PZ -0.00016 -0.00004 -0.00005 40 4XX 0.00000 0.03091 -0.00142 41 4YY 0.00000 0.05565 0.05929 42 4ZZ 0.00000 0.01478 0.00912 43 4XY 0.18686 0.00000 0.00000 44 4XZ 0.00005 -0.00001 0.00000 45 4YZ -0.00007 0.00000 0.00000 46 4 Br 1S 0.00000 0.11367 -0.93404 47 2S 0.00000 -1.83180 -3.28487 48 3S 0.00000 5.57985 10.05266 49 4S 0.00000 -1.97843 19.67729 50 5S 0.00000 2.38339 8.30247 51 6S 0.00000 3.03830 5.02036 52 7PX 0.00000 0.00439 0.00455 53 7PY 0.00006 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 55 8PX 0.00000 -0.01456 -0.01587 56 8PY -0.00052 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00001 58 9PX 0.00000 0.06026 0.07315 59 9PY 0.02710 0.00000 0.00000 60 9PZ -0.00001 -0.00002 -0.00002 61 10PX 0.00000 -0.04789 -0.07192 62 10PY -0.11346 0.00000 0.00000 63 10PZ 0.00003 0.00002 0.00002 64 11XX 0.00000 -1.99460 -15.04577 65 11YY 0.00000 -1.99837 -15.04842 66 11ZZ 0.00000 -1.99580 -15.04501 67 11XY -0.00716 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 70 12XX 0.00000 -1.62245 -3.01967 71 12YY 0.00000 -1.58794 -2.98917 72 12ZZ 0.00000 -1.60397 -3.01101 73 12XY 0.05051 0.00000 0.00000 74 12XZ -0.00002 0.00001 0.00000 75 12YZ -0.00002 0.00000 0.00000 76 5 C 1S 0.18287 -0.00095 -0.00114 77 2S -0.70758 -0.00039 -0.00153 78 2PX -0.00660 -0.00594 -0.00750 79 2PY -0.00779 -0.00046 -0.00112 80 2PZ 0.00008 0.00000 0.00000 81 3S -3.98332 -0.05350 -0.06696 82 3PX -0.74631 -0.02030 -0.02305 83 3PY -0.75771 0.00410 0.00882 84 3PZ -0.00088 -0.00002 -0.00003 85 4XX 0.75159 -0.00287 -0.00342 86 4YY 0.71590 -0.00025 -0.00079 87 4ZZ 0.54824 -0.00565 -0.00604 88 4XY -0.10430 -0.00116 -0.00089 89 4XZ -0.00006 0.00000 0.00000 90 4YZ 0.00004 0.00000 0.00000 91 6 H 1S 0.09137 0.00209 0.00243 92 2S 0.20629 -0.00085 -0.00025 93 7 H 1S 0.09147 0.00210 0.00244 94 2S 0.20683 -0.00083 -0.00023 95 8 C 1S -0.18287 -0.00095 -0.00114 96 2S 0.70758 -0.00039 -0.00153 97 2PX 0.00660 -0.00594 -0.00750 98 2PY -0.00779 0.00046 0.00112 99 2PZ 0.00002 0.00000 0.00000 100 3S 3.98330 -0.05350 -0.06696 101 3PX 0.74631 -0.02030 -0.02305 102 3PY -0.75772 -0.00410 -0.00882 103 3PZ -0.00026 0.00001 0.00001 104 4XX -0.75158 -0.00287 -0.00342 105 4YY -0.71590 -0.00025 -0.00079 106 4ZZ -0.54824 -0.00565 -0.00604 107 4XY -0.10430 0.00116 0.00089 108 4XZ 0.00002 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 110 9 H 1S -0.09138 0.00210 0.00244 111 2S -0.20658 -0.00084 -0.00023 112 10 C 1S 0.31896 0.00145 0.00276 113 2S -0.75708 0.01588 0.01996 114 2PX 0.06032 -0.00101 -0.00200 115 2PY 0.06744 -0.00557 -0.00737 116 2PZ 0.00000 0.00000 0.00000 117 3S 0.05730 -0.04034 -0.08670 118 3PX 2.25694 -0.11262 -0.15508 119 3PY 3.25131 -0.10092 -0.11072 120 3PZ -0.00059 0.00003 0.00004 121 4XX 1.06417 -0.01393 -0.01410 122 4YY 1.14749 -0.00782 -0.00476 123 4ZZ 0.91203 0.00535 0.00738 124 4XY 0.11005 0.01700 0.01917 125 4XZ -0.00004 0.00001 0.00001 126 4YZ -0.00003 -0.00001 -0.00001 127 11 O 1S 0.31284 -0.00243 -0.00247 128 2S 0.72515 -0.01267 -0.01317 129 2PX 0.01574 0.00836 0.01008 130 2PY 0.01351 0.00158 0.00272 131 2PZ -0.00001 0.00000 0.00000 132 3S -6.01522 0.11974 0.14268 133 3PX 0.46929 -0.03486 -0.04442 134 3PY 1.61609 -0.03361 -0.04312 135 3PZ -0.00010 0.00001 0.00002 136 4XX 1.04500 -0.01272 -0.01541 137 4YY 0.59293 -0.00179 -0.00093 138 4ZZ 1.09329 -0.00197 -0.00024 139 4XY -0.18275 0.01017 0.01168 140 4XZ 0.00001 0.00000 0.00001 141 4YZ 0.00004 0.00000 0.00000 142 12 H 1S -0.09146 0.00209 0.00243 143 2S -0.20654 -0.00084 -0.00024 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.07369 0.36867 3 2PX 0.01031 -0.02243 0.41779 4 2PY 0.00776 -0.01311 -0.03790 0.41296 5 2PZ 0.00000 0.00001 -0.00004 0.00003 0.29545 6 3S -0.11145 0.21193 -0.06555 0.00918 0.00005 7 3PX 0.03667 -0.05463 0.05680 0.01922 0.00003 8 3PY -0.03934 0.05536 0.02199 0.00534 -0.00005 9 3PZ -0.00002 0.00004 0.00002 -0.00003 0.15564 10 4XX -0.01390 -0.00919 -0.00943 0.01339 0.00001 11 4YY -0.01508 -0.00351 0.01147 -0.00258 0.00000 12 4ZZ -0.00897 -0.02103 -0.00575 0.00543 -0.00001 13 4XY 0.00230 -0.00547 0.00873 0.01989 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00934 15 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00957 16 2 O 1S 0.01363 -0.01578 -0.02091 0.04525 0.00002 17 2S -0.02381 0.02786 0.04599 -0.10079 -0.00004 18 2PX 0.03546 -0.07875 0.04662 0.19670 0.00013 19 2PY -0.10355 0.22734 0.18541 -0.30859 -0.00022 20 2PZ -0.00005 0.00012 0.00012 -0.00021 0.32821 21 3S -0.01721 -0.03276 0.02421 -0.00347 -0.00001 22 3PX 0.01444 -0.03010 0.01848 0.10145 0.00008 23 3PY -0.06013 0.11849 0.09561 -0.14968 -0.00012 24 3PZ -0.00003 0.00007 0.00007 -0.00011 0.19603 25 4XX 0.00302 -0.00252 -0.01011 -0.00161 0.00000 26 4YY -0.00717 0.01657 0.01579 -0.01547 -0.00002 27 4ZZ 0.00447 -0.00539 -0.00287 0.00523 0.00002 28 4XY 0.00535 -0.01078 0.00505 0.01482 0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00852 30 4YZ -0.00001 0.00001 0.00001 -0.00002 0.02155 31 3 N 1S 0.01214 -0.02263 -0.03806 -0.04808 0.00001 32 2S -0.02331 0.04300 0.08776 0.10206 -0.00002 33 2PX 0.03582 -0.07324 -0.06333 -0.12894 0.00005 34 2PY 0.05869 -0.12822 -0.18355 -0.21692 0.00001 35 2PZ -0.00002 0.00002 0.00004 0.00001 0.15142 36 3S -0.00138 -0.00121 0.08349 0.10171 0.00000 37 3PX 0.01251 -0.02406 -0.01615 -0.08036 0.00002 38 3PY 0.02919 -0.05524 -0.11532 -0.08693 0.00000 39 3PZ -0.00001 0.00001 0.00002 0.00001 0.08906 40 4XX -0.00101 0.00059 -0.01012 0.00165 0.00000 41 4YY -0.00454 0.00719 0.00827 -0.00451 0.00000 42 4ZZ 0.00219 -0.00403 -0.00203 -0.00492 0.00000 43 4XY -0.00611 0.01189 -0.00140 0.00914 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00715 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00777 46 4 Br 1S -0.00008 0.00130 0.00186 0.00073 0.00000 47 2S 0.00057 -0.00667 -0.01202 -0.00425 0.00000 48 3S -0.00065 0.00526 0.01386 0.00423 0.00000 49 4S -0.00190 0.00952 0.02501 0.00719 -0.00001 50 5S 0.00250 -0.00538 -0.03219 -0.02149 0.00001 51 6S -0.00206 0.00638 0.00470 0.04677 0.00001 52 7PX -0.00275 0.00514 0.00948 0.00748 -0.00001 53 7PY -0.00203 0.00495 0.00662 0.00753 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00929 55 8PX 0.00801 -0.01715 -0.03514 -0.02741 0.00002 56 8PY 0.00648 -0.01583 -0.02121 -0.02174 0.00000 57 8PZ 0.00000 0.00001 0.00002 0.00000 0.03004 58 9PX -0.01431 0.03198 0.07184 0.05251 -0.00004 59 9PY -0.01247 0.03015 0.04127 0.04177 0.00000 60 9PZ 0.00001 -0.00001 -0.00003 -0.00001 -0.05809 61 10PX -0.00703 0.01505 0.05021 0.01630 -0.00003 62 10PY -0.01196 0.02934 0.04400 0.03939 0.00000 63 10PZ 0.00001 0.00000 -0.00002 0.00000 -0.05234 64 11XX -0.00077 -0.00016 -0.00564 0.00066 0.00000 65 11YY 0.00075 -0.00425 -0.00706 -0.00389 0.00000 66 11ZZ 0.00054 -0.00400 -0.00633 -0.00306 0.00000 67 11XY 0.00093 -0.00258 -0.00491 -0.00431 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00441 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00084 70 12XX 0.00279 -0.00733 -0.01247 -0.01272 0.00000 71 12YY -0.00168 0.00235 -0.00173 -0.00321 0.00000 72 12ZZ -0.00123 0.00144 -0.00580 -0.00659 0.00000 73 12XY -0.00048 0.00110 0.01049 0.00755 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 -0.00805 75 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00358 76 5 C 1S 0.01223 -0.02417 0.05547 -0.01327 -0.00001 77 2S -0.02398 0.04167 -0.10400 0.02393 0.00002 78 2PX -0.07359 0.16198 -0.28767 0.07677 0.00006 79 2PY 0.02164 -0.04606 0.08422 -0.00946 -0.00002 80 2PZ 0.00000 0.00000 0.00002 -0.00001 0.04292 81 3S 0.00925 0.00587 -0.16361 0.05616 0.00005 82 3PX -0.01452 0.04683 -0.15759 0.04055 0.00004 83 3PY 0.00840 -0.01302 0.02952 0.01480 0.00000 84 3PZ 0.00000 0.00000 -0.00001 0.00001 0.01068 85 4XX -0.00690 0.01300 -0.01021 0.00535 0.00000 86 4YY 0.00164 -0.00429 0.00683 -0.00601 0.00000 87 4ZZ 0.00226 -0.00562 0.00816 -0.00240 0.00000 88 4XY 0.00371 -0.00765 0.00776 0.00480 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00707 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00345 91 6 H 1S 0.00767 -0.02188 0.03022 -0.00547 -0.00827 92 2S 0.01265 -0.02796 0.04708 -0.00166 0.00272 93 7 H 1S 0.00767 -0.02189 0.03023 -0.00547 0.00826 94 2S 0.01265 -0.02796 0.04710 -0.00167 -0.00274 95 8 C 1S -0.00305 0.00702 -0.00794 0.00627 0.00000 96 2S 0.00655 -0.01408 0.02030 -0.01632 -0.00001 97 2PX 0.00734 -0.02191 0.01869 -0.01631 -0.00001 98 2PY -0.01216 0.03096 -0.03702 0.02030 0.00001 99 2PZ 0.00000 0.00001 -0.00001 0.00001 -0.01379 100 3S -0.00359 -0.01198 0.04769 -0.03967 -0.00002 101 3PX 0.00106 -0.01111 0.02027 -0.00190 0.00001 102 3PY -0.00898 0.02520 -0.03784 0.02948 0.00001 103 3PZ 0.00000 0.00000 -0.00001 0.00002 -0.00066 104 4XX 0.00052 -0.00123 0.00086 -0.00133 0.00000 105 4YY -0.00048 0.00104 -0.00232 0.00110 0.00000 106 4ZZ -0.00074 0.00188 -0.00088 -0.00019 0.00000 107 4XY 0.00175 -0.00396 0.00846 -0.00380 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00170 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00199 110 9 H 1S -0.00443 0.01243 -0.01601 0.00726 0.00974 111 2S -0.00526 0.01292 -0.02181 0.00966 0.01402 112 10 C 1S -0.00711 0.01231 -0.00283 0.01607 0.00000 113 2S 0.01231 -0.02945 0.01048 -0.04749 -0.00001 114 2PX -0.00283 0.01048 -0.04333 -0.00929 0.00001 115 2PY -0.01607 0.04749 0.00929 0.05813 0.00001 116 2PZ 0.00000 0.00000 0.00001 0.00001 0.00378 117 3S 0.01562 -0.02945 0.03905 -0.07036 -0.00002 118 3PX -0.01683 0.02248 0.00020 -0.01208 0.00000 119 3PY -0.01752 0.02059 -0.00231 -0.01055 0.00000 120 3PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00677 121 4XX 0.00035 -0.00175 -0.00054 -0.00490 0.00000 122 4YY -0.00245 0.00470 0.00219 0.00720 0.00000 123 4ZZ -0.00107 0.00094 0.00108 -0.00071 0.00000 124 4XY -0.00128 0.00323 0.00550 0.00537 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00163 126 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00801 127 11 O 1S 0.00041 -0.00196 -0.00075 -0.00476 0.00000 128 2S -0.00412 0.00852 0.00416 0.00555 0.00000 129 2PX -0.00226 0.00165 0.03451 0.01530 -0.00002 130 2PY 0.01008 -0.03292 -0.02330 -0.04260 0.00000 131 2PZ 0.00000 0.00000 -0.00002 0.00000 -0.04506 132 3S 0.01562 -0.01486 -0.00774 0.04177 0.00001 133 3PX -0.00307 0.00461 0.02955 0.01332 -0.00001 134 3PY 0.00241 -0.01517 -0.01406 -0.03781 0.00000 135 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.03238 136 4XX -0.00110 0.00037 -0.00017 -0.00333 0.00000 137 4YY -0.00120 0.00184 0.00095 -0.00061 0.00000 138 4ZZ -0.00107 0.00051 0.00084 -0.00239 0.00000 139 4XY 0.00036 -0.00043 -0.00097 -0.00041 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00079 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 142 12 H 1S -0.00442 0.01241 -0.01599 0.00726 -0.00974 143 2S -0.00525 0.01290 -0.02178 0.00964 -0.01401 6 7 8 9 10 6 3S 0.17700 7 3PX -0.01653 0.05207 8 3PY 0.04602 0.01488 0.03572 9 3PZ 0.00003 0.00001 -0.00002 0.08446 10 4XX 0.00088 0.00810 0.00181 0.00000 0.00330 11 4YY -0.01093 -0.00630 -0.00341 0.00000 -0.00248 12 4ZZ -0.00829 0.00305 -0.00324 -0.00001 0.00113 13 4XY -0.00705 -0.00688 -0.00776 0.00000 -0.00131 14 4XZ 0.00000 0.00000 0.00000 0.00538 0.00000 15 4YZ 0.00001 -0.00001 0.00001 -0.00702 0.00000 16 2 O 1S 0.02126 -0.00114 -0.00348 0.00000 0.00357 17 2S -0.06270 -0.00675 0.02806 0.00001 -0.00884 18 2PX 0.02100 0.16946 0.08662 0.00003 0.03896 19 2PY 0.15720 0.03572 0.07040 -0.00006 -0.00436 20 2PZ 0.00003 0.00003 -0.00013 0.19105 -0.00001 21 3S -0.11271 -0.00042 0.03196 0.00001 -0.00609 22 3PX 0.02799 0.10714 0.05860 0.00002 0.02512 23 3PY 0.08776 0.02658 0.04288 -0.00004 -0.00021 24 3PZ 0.00001 0.00002 -0.00009 0.11609 0.00000 25 4XX -0.00065 -0.00457 -0.00460 0.00000 -0.00047 26 4YY 0.01194 0.00301 0.00462 -0.00001 -0.00013 27 4ZZ -0.00170 0.00078 -0.00161 0.00001 0.00041 28 4XY -0.00466 0.00765 0.00180 0.00000 0.00164 29 4XZ 0.00000 0.00000 0.00000 -0.00482 0.00000 30 4YZ 0.00001 0.00000 0.00000 0.01213 0.00000 31 3 N 1S 0.02048 0.01794 0.01436 0.00000 0.00260 32 2S -0.04685 -0.03578 -0.03005 0.00000 -0.00480 33 2PX -0.03418 0.00144 -0.03143 0.00002 0.01334 34 2PY -0.04949 0.01618 -0.00894 -0.00001 0.00358 35 2PZ 0.00011 -0.00003 0.00011 0.05509 0.00000 36 3S -0.12335 -0.09151 -0.08293 0.00002 -0.01608 37 3PX -0.00160 0.00820 -0.00994 0.00000 0.00807 38 3PY -0.00187 0.02415 0.01017 -0.00001 0.00637 39 3PZ 0.00008 -0.00003 0.00009 0.02853 0.00000 40 4XX 0.00012 -0.00075 -0.00017 0.00000 0.00089 41 4YY 0.00551 0.00240 0.00271 0.00000 -0.00008 42 4ZZ 0.00099 0.00200 0.00089 0.00000 0.00028 43 4XY 0.01012 -0.00172 0.00394 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00000 -0.00359 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00436 0.00000 46 4 Br 1S -0.00271 -0.00631 0.00415 0.00000 -0.00058 47 2S 0.01365 0.02945 -0.01889 -0.00001 0.00281 48 3S -0.01045 -0.01875 0.01104 0.00001 -0.00190 49 4S -0.01683 -0.02829 0.01516 0.00001 -0.00324 50 5S -0.00060 -0.01535 -0.00421 0.00000 -0.00064 51 6S 0.02719 0.02478 0.03829 0.00000 0.00158 52 7PX -0.00094 0.02619 -0.01620 -0.00001 -0.00198 53 7PY 0.02204 0.02013 0.01377 0.00000 0.00025 54 7PZ 0.00000 -0.00001 0.00000 -0.00854 0.00000 55 8PX -0.01418 -0.01665 -0.00461 0.00002 0.00718 56 8PY -0.04931 -0.01389 -0.04230 0.00000 0.00077 57 8PZ 0.00003 0.00000 0.00002 0.02373 0.00000 58 9PX 0.03068 0.00703 0.02764 -0.00002 -0.01346 59 9PY 0.08410 0.01012 0.07910 0.00001 -0.00157 60 9PZ -0.00006 0.00002 -0.00004 -0.04359 0.00001 61 10PX 0.00698 -0.00565 0.00287 -0.00002 -0.00954 62 10PY 0.06662 0.00156 0.05957 0.00001 -0.00288 63 10PZ -0.00005 0.00002 -0.00004 -0.03623 0.00000 64 11XX 0.01099 0.01227 -0.00399 0.00000 0.00119 65 11YY 0.00344 0.00827 -0.00850 0.00000 0.00103 66 11ZZ 0.00329 0.01464 -0.00965 0.00000 0.00113 67 11XY 0.00468 -0.00945 0.00535 0.00000 0.00028 68 11XZ 0.00000 0.00000 0.00000 0.00062 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00143 0.00000 70 12XX -0.00971 -0.00474 -0.01297 0.00000 0.00106 71 12YY 0.00399 0.00229 -0.00226 0.00000 -0.00014 72 12ZZ 0.00163 -0.00195 -0.00579 0.00000 -0.00110 73 12XY -0.00198 0.00253 -0.00022 0.00000 0.00042 74 12XZ 0.00000 0.00000 0.00000 -0.00239 0.00000 75 12YZ 0.00000 0.00000 0.00000 -0.00205 0.00000 76 5 C 1S 0.00114 -0.01210 -0.00327 0.00000 -0.00772 77 2S 0.02012 0.00547 0.01083 0.00000 0.01293 78 2PX 0.14881 -0.03140 0.03197 0.00001 0.00798 79 2PY -0.06553 0.00005 0.00166 0.00000 -0.00855 80 2PZ -0.00002 -0.00002 0.00000 0.00280 0.00000 81 3S 0.02621 0.05063 0.02216 0.00000 0.02595 82 3PX 0.06058 0.00097 0.01585 0.00000 0.00855 83 3PY -0.02031 0.00373 0.00154 0.00000 -0.00210 84 3PZ 0.00001 -0.00001 0.00002 -0.00618 0.00000 85 4XX 0.00936 -0.00303 0.00156 0.00000 -0.00009 86 4YY -0.00501 -0.00036 -0.00107 0.00000 -0.00071 87 4ZZ -0.00388 0.00226 -0.00096 0.00000 0.00027 88 4XY -0.00664 0.00281 -0.00028 0.00000 0.00039 89 4XZ 0.00000 0.00000 0.00000 0.00438 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00109 0.00000 91 6 H 1S -0.02119 0.01364 -0.00429 0.00585 0.00473 92 2S -0.02533 0.00629 -0.00740 0.00798 0.00031 93 7 H 1S -0.02120 0.01362 -0.00429 -0.00586 0.00473 94 2S -0.02536 0.00627 -0.00741 -0.00799 0.00031 95 8 C 1S 0.00730 0.00149 0.00241 0.00000 0.00025 96 2S -0.02003 0.00228 -0.00391 0.00000 -0.00046 97 2PX -0.04615 0.01074 0.00257 0.00000 0.00151 98 2PY 0.06208 -0.00033 -0.00484 0.00000 0.00340 99 2PZ 0.00003 0.00001 0.00000 -0.00721 0.00000 100 3S -0.02509 -0.02228 -0.00529 0.00000 -0.00614 101 3PX -0.02160 0.00275 0.00393 0.00001 0.00115 102 3PY 0.04262 0.00911 0.00462 0.00000 0.00535 103 3PZ 0.00002 0.00001 0.00001 -0.00039 0.00000 104 4XX -0.00196 0.00047 -0.00064 0.00000 -0.00012 105 4YY -0.00009 0.00008 0.00037 0.00000 0.00031 106 4ZZ 0.00384 -0.00029 -0.00004 0.00000 0.00005 107 4XY -0.00426 0.00115 -0.00134 0.00000 -0.00021 108 4XZ 0.00000 0.00000 0.00000 0.00054 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00044 0.00000 110 9 H 1S 0.02498 -0.00306 -0.00187 0.00349 0.00053 111 2S 0.02352 -0.00132 0.00068 0.00412 0.00102 112 10 C 1S 0.01562 -0.01683 0.01752 0.00001 0.00035 113 2S -0.02945 0.02248 -0.02059 -0.00001 -0.00175 114 2PX 0.03905 0.00020 0.00231 -0.00001 -0.00054 115 2PY 0.07036 0.01208 -0.01055 -0.00001 0.00490 116 2PZ 0.00001 -0.00002 0.00002 -0.00677 0.00000 117 3S -0.01769 0.02716 -0.00908 -0.00001 -0.00011 118 3PX 0.02716 -0.00390 0.01226 0.00001 -0.00039 119 3PY 0.00908 -0.01226 0.00290 0.00000 -0.00118 120 3PZ 0.00000 -0.00001 0.00001 -0.00712 0.00000 121 4XX -0.00011 -0.00039 0.00118 0.00000 0.00045 122 4YY -0.00028 -0.00144 -0.00041 0.00000 -0.00069 123 4ZZ 0.00085 -0.00092 0.00139 0.00000 0.00010 124 4XY 0.00359 0.00153 0.00150 0.00000 0.00020 125 4XZ 0.00000 0.00000 0.00000 0.00029 0.00000 126 4YZ -0.00001 0.00000 -0.00001 -0.00321 0.00000 127 11 O 1S 0.00424 0.00126 0.00346 0.00000 0.00028 128 2S -0.00624 -0.00183 -0.01175 0.00000 -0.00047 129 2PX 0.01134 -0.00836 0.02785 0.00001 0.00023 130 2PY -0.06891 -0.02395 0.00690 0.00001 -0.00209 131 2PZ -0.00004 -0.00001 -0.00005 -0.02396 0.00000 132 3S -0.03681 -0.00679 -0.01122 0.00000 -0.00039 133 3PX 0.01081 -0.00389 0.01688 0.00000 0.00033 134 3PY -0.03330 -0.01148 0.00307 0.00001 -0.00097 135 3PZ -0.00004 0.00000 -0.00004 -0.01612 0.00000 136 4XX -0.00015 -0.00021 -0.00018 0.00000 -0.00001 137 4YY 0.00425 0.00134 -0.00058 0.00000 0.00005 138 4ZZ -0.00014 -0.00061 0.00050 0.00000 -0.00009 139 4XY -0.00042 0.00088 -0.00196 0.00000 0.00007 140 4XZ 0.00000 0.00000 0.00000 0.00044 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00125 0.00000 142 12 H 1S 0.02496 -0.00304 -0.00187 -0.00349 0.00053 143 2S 0.02349 -0.00130 0.00066 -0.00411 0.00101 11 12 13 14 15 11 4YY 0.00353 12 4ZZ -0.00040 0.00161 13 4XY 0.00186 0.00042 0.00515 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 -0.00024 0.00317 16 2 O 1S -0.01051 0.00462 0.00842 0.00000 -0.00001 17 2S 0.01849 -0.01021 -0.01620 -0.00001 0.00001 18 2PX -0.03077 0.00728 -0.03324 -0.00001 -0.00001 19 2PY -0.01480 -0.01505 -0.02800 -0.00001 0.00002 20 2PZ 0.00002 -0.00003 -0.00001 0.01182 -0.03545 21 3S 0.02333 -0.00752 -0.01505 -0.00001 0.00002 22 3PX -0.02120 0.00360 -0.02407 -0.00001 -0.00001 23 3PY -0.00993 -0.00739 -0.01660 -0.00001 0.00001 24 3PZ 0.00001 -0.00002 -0.00001 0.00718 -0.02424 25 4XX 0.00021 0.00038 0.00121 0.00000 0.00000 26 4YY -0.00114 -0.00100 -0.00132 0.00000 0.00000 27 4ZZ -0.00027 0.00048 0.00045 0.00000 0.00000 28 4XY -0.00083 0.00069 -0.00051 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00075 30 4YZ 0.00000 0.00000 0.00000 0.00077 -0.00174 31 3 N 1S -0.00599 0.00227 -0.00964 0.00000 0.00000 32 2S 0.01316 -0.00458 0.02082 0.00000 -0.00001 33 2PX -0.01578 0.00560 -0.00599 0.00000 0.00001 34 2PY -0.00386 0.00763 -0.02758 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00001 0.01090 0.03374 36 3S 0.02818 -0.00380 0.03925 0.00001 -0.00001 37 3PX -0.01047 0.00237 -0.00502 0.00000 0.00001 38 3PY -0.00660 0.00432 -0.01958 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00001 0.00733 0.02719 40 4XX -0.00085 0.00012 -0.00053 0.00000 0.00000 41 4YY -0.00017 -0.00047 -0.00073 0.00000 0.00000 42 4ZZ -0.00060 0.00032 -0.00072 0.00000 0.00000 43 4XY -0.00034 -0.00047 0.00030 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00021 -0.00064 45 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00048 46 4 Br 1S -0.00015 0.00023 -0.00047 0.00000 0.00000 47 2S 0.00056 -0.00097 0.00189 0.00000 0.00000 48 3S -0.00014 0.00046 -0.00065 0.00000 0.00000 49 4S 0.00025 0.00049 -0.00042 0.00000 0.00000 50 5S -0.00053 0.00094 -0.00005 0.00000 0.00000 51 6S -0.00168 0.00000 -0.00824 0.00000 0.00000 52 7PX 0.00143 -0.00138 0.00033 0.00000 0.00000 53 7PY 0.00069 -0.00039 0.00047 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00008 -0.00071 55 8PX -0.00673 0.00205 -0.00126 0.00000 0.00000 56 8PY 0.00044 0.00045 0.00021 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.00034 0.00264 58 9PX 0.01323 -0.00313 0.00266 0.00000 0.00000 59 9PY -0.00184 -0.00057 -0.00119 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00050 -0.00516 61 10PX 0.00966 -0.00189 0.00546 0.00000 0.00000 62 10PY -0.00004 -0.00087 0.00245 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 -0.00013 -0.00740 64 11XX -0.00034 -0.00014 0.00017 0.00000 0.00000 65 11YY 0.00058 -0.00039 0.00098 0.00000 0.00000 66 11ZZ 0.00036 -0.00055 0.00076 0.00000 0.00000 67 11XY 0.00017 0.00026 -0.00036 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00022 0.00094 69 11YZ 0.00000 0.00000 0.00000 0.00002 -0.00009 70 12XX -0.00039 0.00030 0.00187 0.00000 0.00000 71 12YY 0.00024 -0.00026 0.00027 0.00000 0.00000 72 12ZZ 0.00108 -0.00023 0.00126 0.00000 0.00000 73 12XY -0.00012 -0.00019 0.00045 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00077 -0.00226 75 12YZ 0.00000 0.00000 0.00000 -0.00015 0.00024 76 5 C 1S 0.00369 0.00066 0.00511 0.00000 0.00000 77 2S -0.00779 -0.00198 -0.00917 0.00000 0.00000 78 2PX -0.01548 -0.00291 -0.01776 0.00000 0.00000 79 2PY 0.01078 -0.00052 -0.00646 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.01351 0.00425 81 3S -0.01988 0.00210 -0.02220 -0.00001 -0.00001 82 3PX -0.01107 0.00078 -0.01279 0.00000 0.00000 83 3PY 0.00323 -0.00010 -0.00314 0.00000 -0.00001 84 3PZ 0.00000 0.00000 0.00000 -0.00713 0.00560 85 4XX -0.00031 -0.00047 -0.00004 0.00000 0.00000 86 4YY 0.00072 0.00002 -0.00008 0.00000 0.00000 87 4ZZ 0.00004 0.00020 0.00063 0.00000 0.00000 88 4XY 0.00017 0.00026 0.00046 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00081 -0.00024 90 4YZ 0.00000 0.00000 0.00000 0.00053 0.00000 91 6 H 1S -0.00110 0.00030 0.00335 0.00760 -0.00229 92 2S 0.00197 0.00059 0.00599 0.00625 0.00043 93 7 H 1S -0.00110 0.00030 0.00335 -0.00759 0.00229 94 2S 0.00197 0.00059 0.00600 -0.00625 -0.00044 95 8 C 1S -0.00081 -0.00001 0.00123 0.00000 0.00000 96 2S 0.00148 -0.00006 -0.00307 0.00000 0.00000 97 2PX -0.00151 -0.00063 -0.00183 0.00000 0.00000 98 2PY -0.00763 0.00155 0.00933 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00005 -0.00073 100 3S 0.00502 -0.00094 0.00423 0.00000 0.00001 101 3PX -0.00141 -0.00029 0.00117 0.00000 0.00000 102 3PY -0.00712 0.00078 0.00067 0.00000 -0.00001 103 3PZ 0.00000 0.00000 0.00000 0.00102 0.00157 104 4XX 0.00013 0.00001 0.00016 0.00000 0.00000 105 4YY -0.00008 -0.00009 -0.00044 0.00000 0.00000 106 4ZZ -0.00025 0.00005 0.00023 0.00000 0.00000 107 4XY 0.00032 0.00004 0.00052 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00007 0.00042 109 4YZ 0.00000 0.00000 0.00000 0.00037 -0.00026 110 9 H 1S -0.00128 0.00049 0.00115 -0.00057 0.00145 111 2S -0.00167 0.00039 0.00037 -0.00054 0.00371 112 10 C 1S -0.00245 -0.00107 0.00128 0.00000 0.00000 113 2S 0.00469 0.00094 -0.00323 0.00000 0.00000 114 2PX 0.00219 0.00108 -0.00550 0.00000 0.00000 115 2PY -0.00720 0.00071 0.00537 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00163 0.00801 117 3S -0.00028 0.00085 -0.00359 0.00000 0.00000 118 3PX -0.00144 -0.00092 -0.00153 0.00000 0.00000 119 3PY 0.00041 -0.00139 0.00150 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00029 0.00321 121 4XX -0.00069 0.00010 -0.00020 0.00000 0.00000 122 4YY 0.00100 -0.00035 0.00042 0.00000 0.00000 123 4ZZ -0.00035 -0.00008 0.00010 0.00000 0.00000 124 4XY -0.00042 -0.00010 0.00011 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00011 0.00054 126 4YZ 0.00000 0.00000 0.00000 -0.00054 -0.00194 127 11 O 1S 0.00014 0.00011 -0.00011 0.00000 0.00000 128 2S 0.00011 -0.00006 0.00039 0.00000 0.00000 129 2PX -0.00132 -0.00041 0.00319 0.00000 0.00000 130 2PY 0.00112 -0.00098 -0.00315 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00303 -0.01017 132 3S 0.00148 0.00073 0.00092 0.00000 0.00000 133 3PX -0.00105 -0.00036 0.00312 0.00000 0.00000 134 3PY -0.00010 -0.00059 -0.00279 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00235 -0.00852 136 4XX -0.00013 -0.00006 -0.00008 0.00000 0.00000 137 4YY 0.00002 0.00005 0.00006 0.00000 0.00000 138 4ZZ 0.00000 -0.00009 -0.00002 0.00000 0.00000 139 4XY -0.00001 0.00008 0.00001 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00004 0.00016 141 4YZ 0.00000 0.00000 0.00000 0.00009 0.00020 142 12 H 1S -0.00128 0.00049 0.00115 0.00058 -0.00146 143 2S -0.00166 0.00039 0.00037 0.00054 -0.00371 16 17 18 19 20 16 2 O 1S 2.07862 17 2S -0.18247 0.50308 18 2PX -0.01619 0.03132 0.77622 19 2PY 0.04109 -0.08605 0.06892 0.62602 20 2PZ 0.00002 -0.00004 -0.00002 -0.00003 0.58887 21 3S -0.24099 0.59204 0.10303 -0.24515 -0.00015 22 3PX -0.01289 0.02282 0.50030 0.07874 0.00000 23 3PY 0.03454 -0.06651 0.07656 0.34416 -0.00006 24 3PZ 0.00002 -0.00003 -0.00001 -0.00004 0.37941 25 4XX -0.01151 -0.01118 -0.02076 -0.00824 0.00000 26 4YY -0.01062 -0.01116 0.00641 0.04178 -0.00001 27 4ZZ -0.01355 -0.00728 0.00185 -0.00661 0.00002 28 4XY -0.00066 0.00023 0.03174 -0.00782 0.00000 29 4XZ 0.00000 0.00000 0.00001 0.00000 -0.01362 30 4YZ 0.00000 0.00000 0.00000 0.00001 0.03343 31 3 N 1S -0.00183 0.00459 0.03020 0.02532 0.00000 32 2S 0.00363 -0.00882 -0.05686 -0.05276 0.00000 33 2PX 0.00238 -0.00099 0.00097 0.02130 -0.00004 34 2PY -0.00918 0.02366 0.08461 0.09430 0.00002 35 2PZ -0.00001 0.00000 -0.00004 0.00004 -0.14580 36 3S -0.00029 -0.00114 -0.28193 -0.17984 0.00010 37 3PX 0.00875 -0.01212 0.02239 0.05408 -0.00007 38 3PY -0.00509 0.01177 0.13607 0.06429 -0.00002 39 3PZ -0.00001 0.00000 -0.00005 0.00003 -0.14839 40 4XX 0.00017 -0.00031 0.00477 -0.00379 0.00000 41 4YY -0.00140 0.00270 0.00621 0.01441 0.00000 42 4ZZ -0.00024 0.00060 0.00323 0.00167 0.00000 43 4XY 0.00009 -0.00024 0.00066 -0.00081 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00014 45 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01017 46 4 Br 1S -0.00013 -0.00011 0.00057 0.00029 0.00000 47 2S 0.00080 -0.00011 -0.00370 -0.00194 0.00000 48 3S -0.00088 0.00129 0.00460 0.00233 0.00000 49 4S -0.00117 0.00204 0.00405 0.00413 0.00000 50 5S 0.00565 -0.01270 -0.04996 -0.00903 0.00002 51 6S -0.01298 0.02263 0.11464 0.00537 -0.00004 52 7PX 0.00034 0.00376 -0.00632 0.00146 0.00000 53 7PY -0.00120 0.00256 0.00496 0.00138 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00405 55 8PX 0.00084 -0.00294 0.01906 -0.00450 -0.00001 56 8PY 0.00358 -0.00733 -0.01621 -0.00509 0.00001 57 8PZ 0.00000 0.00000 -0.00001 0.00000 -0.01229 58 9PX -0.00215 0.00280 -0.03216 0.00987 0.00001 59 9PY -0.00728 0.01485 0.03735 0.01100 -0.00001 60 9PZ 0.00000 0.00001 0.00002 -0.00001 0.02151 61 10PX 0.00362 -0.00704 -0.06817 0.00301 0.00003 62 10PY -0.00231 0.00408 -0.00734 -0.00238 0.00000 63 10PZ 0.00000 0.00001 0.00003 -0.00001 0.04039 64 11XX 0.00025 0.00027 0.00232 0.00153 0.00000 65 11YY 0.00077 -0.00111 -0.00757 -0.00321 0.00000 66 11ZZ 0.00040 -0.00044 -0.00218 -0.00145 0.00000 67 11XY -0.00006 -0.00073 -0.00065 0.00093 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00565 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00144 70 12XX 0.00146 -0.00276 -0.02597 -0.00981 0.00002 71 12YY 0.00176 -0.00313 -0.00732 0.00375 0.00000 72 12ZZ 0.00298 -0.00559 -0.02750 -0.00185 0.00000 73 12XY -0.00058 0.00139 0.00876 -0.00033 -0.00001 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.01096 75 12YZ 0.00000 0.00000 0.00000 0.00000 -0.00504 76 5 C 1S -0.00212 0.00468 -0.03056 0.00106 0.00001 77 2S 0.00416 -0.00956 0.05416 -0.00403 -0.00003 78 2PX 0.00660 -0.01960 0.10648 -0.01330 -0.00005 79 2PY -0.00832 0.01872 -0.05539 0.00885 0.00003 80 2PZ 0.00000 0.00001 -0.00002 0.00002 -0.05014 81 3S 0.00332 -0.01598 0.27762 0.00866 0.00001 82 3PX -0.00062 -0.00288 0.12528 -0.01439 -0.00001 83 3PY -0.00044 -0.00193 0.00470 0.00454 0.00006 84 3PZ 0.00000 0.00000 0.00002 0.00003 -0.06538 85 4XX -0.00026 0.00046 -0.00061 -0.00055 0.00000 86 4YY -0.00069 0.00174 -0.00780 0.00251 0.00000 87 4ZZ -0.00008 0.00045 0.00134 0.00059 0.00000 88 4XY 0.00023 -0.00068 0.00521 -0.00497 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00986 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00038 91 6 H 1S 0.00130 -0.00185 0.01214 -0.00069 0.03939 92 2S -0.00162 0.00438 -0.01642 -0.01603 0.01914 93 7 H 1S 0.00130 -0.00185 0.01211 -0.00067 -0.03937 94 2S -0.00162 0.00438 -0.01646 -0.01602 -0.01911 95 8 C 1S 0.00062 -0.00195 0.01161 -0.00108 0.00000 96 2S -0.00131 0.00359 -0.01728 0.01012 0.00000 97 2PX -0.00063 -0.00093 -0.00679 0.00235 0.00001 98 2PY 0.00585 -0.01280 0.04605 -0.01838 -0.00001 99 2PZ 0.00000 0.00000 0.00002 -0.00001 0.01184 100 3S -0.00328 0.00982 -0.13777 -0.01507 -0.00002 101 3PX 0.00038 -0.00289 -0.01424 -0.00835 0.00000 102 3PY 0.00439 -0.01136 0.07737 -0.00214 0.00002 103 3PZ 0.00000 0.00000 0.00002 -0.00001 -0.00440 104 4XX 0.00001 -0.00013 -0.00022 0.00055 0.00000 105 4YY -0.00005 0.00019 0.00046 -0.00032 0.00000 106 4ZZ 0.00020 -0.00018 0.00189 0.00115 0.00000 107 4XY -0.00008 0.00054 -0.00502 0.00138 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00235 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00277 110 9 H 1S 0.00116 -0.00194 0.01244 -0.00312 -0.01485 111 2S 0.00097 -0.00193 0.02580 -0.00046 -0.02977 112 10 C 1S 0.00041 -0.00412 -0.00226 -0.01008 0.00000 113 2S -0.00196 0.00852 0.00165 0.03292 0.00000 114 2PX -0.00075 0.00416 0.03451 0.02330 -0.00002 115 2PY 0.00476 -0.00555 -0.01530 -0.04260 0.00000 116 2PZ 0.00000 0.00000 -0.00002 0.00001 -0.04506 117 3S 0.00424 -0.00624 0.01134 0.06891 0.00001 118 3PX 0.00126 -0.00183 -0.00836 0.02395 0.00000 119 3PY -0.00346 0.01175 -0.02785 0.00690 0.00001 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02396 121 4XX 0.00028 -0.00047 0.00023 0.00209 0.00000 122 4YY 0.00014 0.00011 -0.00132 -0.00112 0.00000 123 4ZZ 0.00011 -0.00006 -0.00041 0.00098 0.00000 124 4XY 0.00011 -0.00039 -0.00319 -0.00315 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00303 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.01017 127 11 O 1S -0.00003 0.00024 0.00192 0.00336 0.00000 128 2S 0.00024 0.00176 -0.00987 -0.00216 0.00000 129 2PX 0.00192 -0.00987 -0.01796 -0.01642 0.00002 130 2PY -0.00336 0.00216 0.01642 0.02682 0.00000 131 2PZ 0.00000 0.00001 0.00002 -0.00001 0.06654 132 3S -0.00009 -0.00629 0.01225 -0.04166 -0.00002 133 3PX 0.00141 -0.00583 -0.01635 -0.01312 0.00002 134 3PY -0.00139 0.00222 0.01092 0.03076 0.00001 135 3PZ 0.00000 0.00000 0.00002 -0.00001 0.05581 136 4XX -0.00003 0.00070 -0.00121 0.00259 0.00000 137 4YY 0.00007 0.00059 -0.00168 0.00069 0.00000 138 4ZZ 0.00003 0.00038 -0.00141 0.00227 0.00000 139 4XY -0.00003 0.00032 -0.00063 -0.00068 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00123 141 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00137 142 12 H 1S 0.00116 -0.00194 0.01243 -0.00312 0.01485 143 2S 0.00097 -0.00193 0.02579 -0.00046 0.02976 21 22 23 24 25 21 3S 0.75222 22 3PX 0.05870 0.32631 23 3PY -0.14914 0.06769 0.19323 24 3PZ -0.00010 0.00001 -0.00005 0.24665 25 4XX -0.01371 -0.01346 -0.00525 0.00000 0.00117 26 4YY -0.02234 0.00614 0.02309 0.00000 -0.00042 27 4ZZ -0.00665 0.00073 -0.00331 0.00002 0.00038 28 4XY 0.00588 0.01942 -0.00263 0.00000 -0.00077 29 4XZ 0.00000 0.00001 0.00000 -0.00865 0.00000 30 4YZ -0.00001 0.00000 0.00000 0.02114 0.00000 31 3 N 1S -0.00237 0.02089 0.01244 0.00000 0.00016 32 2S 0.00642 -0.04007 -0.02610 0.00000 -0.00059 33 2PX -0.03738 0.00919 0.00380 -0.00004 0.00408 34 2PY 0.01290 0.07498 0.06328 0.00001 0.00034 35 2PZ 0.00010 -0.00004 0.00005 -0.12556 0.00000 36 3S 0.02433 -0.19170 -0.10365 0.00007 0.00601 37 3PX -0.04374 0.02095 0.02547 -0.00006 0.00132 38 3PY 0.01190 0.10007 0.04709 -0.00002 -0.00201 39 3PZ 0.00008 -0.00004 0.00004 -0.11920 0.00000 40 4XX 0.00113 0.00341 -0.00158 0.00000 0.00007 41 4YY -0.00065 0.00468 0.00760 0.00000 -0.00044 42 4ZZ -0.00019 0.00216 0.00067 0.00000 0.00002 43 4XY 0.00083 0.00021 -0.00031 0.00000 -0.00014 44 4XZ 0.00000 0.00000 0.00000 0.00105 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00624 0.00000 46 4 Br 1S 0.00481 -0.00144 0.00147 0.00000 -0.00044 47 2S -0.02234 0.00619 -0.00701 -0.00001 0.00209 48 3S 0.01389 -0.00261 0.00465 0.00000 -0.00136 49 4S 0.01936 -0.00584 0.00692 0.00001 -0.00199 50 5S -0.01286 -0.03183 -0.00520 0.00001 0.00186 51 6S 0.05376 0.07077 0.01076 -0.00002 -0.00477 52 7PX -0.02179 -0.00528 -0.00446 0.00000 0.00209 53 7PY 0.00340 0.00107 0.00006 0.00000 -0.00059 54 7PZ 0.00000 0.00001 0.00000 0.00536 0.00000 55 8PX 0.00211 0.01614 -0.00076 -0.00001 0.00019 56 8PY -0.02395 -0.00520 -0.00573 0.00000 0.00228 57 8PZ 0.00002 -0.00001 0.00001 -0.01665 0.00000 58 9PX 0.01847 -0.02788 0.00727 0.00002 -0.00253 59 9PY 0.05117 0.01447 0.01356 0.00000 -0.00460 60 9PZ -0.00004 0.00002 -0.00002 0.03025 0.00000 61 10PX -0.00775 -0.04780 -0.00007 0.00003 0.00016 62 10PY 0.03103 -0.01409 0.00243 0.00000 -0.00273 63 10PZ -0.00003 0.00003 -0.00002 0.04186 0.00000 64 11XX -0.00785 0.00465 -0.00110 -0.00001 0.00075 65 11YY -0.00927 -0.00144 -0.00426 0.00000 0.00111 66 11ZZ -0.00999 0.00234 -0.00326 0.00000 0.00072 67 11XY 0.00526 0.00046 0.00207 0.00000 -0.00024 68 11XZ 0.00000 0.00000 0.00000 -0.00426 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00071 0.00000 70 12XX -0.00957 -0.01489 -0.00749 0.00001 0.00153 71 12YY -0.00785 -0.00356 0.00113 0.00000 0.00042 72 12ZZ -0.01165 -0.01673 -0.00270 0.00000 0.00109 73 12XY 0.00200 0.00508 -0.00019 0.00000 -0.00035 74 12XZ -0.00001 0.00000 0.00000 0.00888 0.00000 75 12YZ 0.00000 0.00000 0.00000 -0.00313 0.00000 76 5 C 1S 0.00385 -0.02096 -0.00147 0.00000 -0.00031 77 2S -0.00375 0.03926 0.00293 -0.00002 0.00021 78 2PX -0.00882 0.08397 0.00553 -0.00003 0.00086 79 2PY 0.04085 -0.04618 0.00895 0.00002 -0.00171 80 2PZ 0.00003 -0.00002 0.00002 -0.03959 0.00000 81 3S 0.00099 0.18775 0.02195 0.00002 -0.00350 82 3PX 0.00963 0.08911 0.00167 0.00000 -0.00073 83 3PY 0.00743 -0.00097 0.00636 0.00004 -0.00109 84 3PZ 0.00001 0.00001 0.00003 -0.04746 0.00000 85 4XX 0.00031 0.00032 -0.00022 0.00000 0.00007 86 4YY 0.00127 -0.00540 0.00102 0.00000 0.00003 87 4ZZ -0.00048 0.00061 -0.00017 0.00000 -0.00005 88 4XY 0.00194 0.00232 -0.00239 0.00000 -0.00020 89 4XZ 0.00000 0.00000 0.00000 0.00603 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 91 6 H 1S -0.00605 0.00696 -0.00266 0.02820 -0.00013 92 2S 0.00388 -0.01353 -0.01240 0.01227 0.00016 93 7 H 1S -0.00603 0.00694 -0.00264 -0.02819 -0.00013 94 2S 0.00389 -0.01356 -0.01239 -0.01224 0.00016 95 8 C 1S -0.00023 0.00785 0.00032 0.00000 -0.00021 96 2S 0.00167 -0.01290 0.00453 0.00000 -0.00005 97 2PX 0.01140 -0.00885 0.00292 0.00001 -0.00067 98 2PY -0.03384 0.03669 -0.01594 -0.00001 0.00125 99 2PZ -0.00001 0.00001 -0.00001 0.01033 0.00000 100 3S 0.00868 -0.09467 -0.01718 -0.00002 0.00222 101 3PX 0.00585 -0.01308 -0.00496 0.00000 -0.00017 102 3PY -0.01863 0.05436 -0.00048 0.00001 -0.00043 103 3PZ 0.00000 0.00001 -0.00001 -0.00342 0.00000 104 4XX -0.00029 -0.00009 0.00032 0.00000 -0.00001 105 4YY 0.00069 0.00023 0.00005 0.00000 0.00000 106 4ZZ -0.00172 0.00168 0.00033 0.00000 0.00003 107 4XY -0.00083 -0.00365 0.00010 0.00000 0.00006 108 4XZ 0.00000 0.00000 0.00000 -0.00192 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00220 0.00000 110 9 H 1S -0.00979 0.01079 -0.00333 -0.01188 0.00042 111 2S -0.00621 0.01971 0.00000 -0.02331 -0.00001 112 10 C 1S 0.01562 -0.00307 -0.00241 0.00000 -0.00110 113 2S -0.01486 0.00461 0.01517 0.00000 0.00037 114 2PX -0.00774 0.02955 0.01406 -0.00001 -0.00017 115 2PY -0.04177 -0.01332 -0.03781 0.00000 0.00333 116 2PZ 0.00002 -0.00002 0.00001 -0.03238 0.00000 117 3S -0.03681 0.01081 0.03330 0.00000 -0.00015 118 3PX -0.00679 -0.00389 0.01148 0.00000 -0.00021 119 3PY 0.01122 -0.01688 0.00307 0.00001 0.00018 120 3PZ 0.00001 0.00000 0.00001 -0.01612 0.00000 121 4XX -0.00039 0.00033 0.00097 0.00000 -0.00001 122 4YY 0.00148 -0.00105 0.00010 0.00000 -0.00013 123 4ZZ 0.00073 -0.00036 0.00059 0.00000 -0.00006 124 4XY -0.00092 -0.00312 -0.00279 0.00000 0.00008 125 4XZ 0.00000 0.00000 0.00000 -0.00235 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00852 0.00000 127 11 O 1S -0.00009 0.00141 0.00139 0.00000 -0.00003 128 2S -0.00629 -0.00583 -0.00222 0.00000 0.00070 129 2PX 0.01225 -0.01635 -0.01092 0.00002 -0.00121 130 2PY 0.04166 0.01312 0.03076 0.00000 -0.00259 131 2PZ -0.00003 0.00003 -0.00001 0.05581 0.00000 132 3S 0.01361 0.00514 -0.01681 -0.00001 -0.00014 133 3PX 0.00514 -0.01414 -0.01006 0.00002 -0.00057 134 3PY 0.01681 0.01006 0.02508 0.00000 -0.00136 135 3PZ -0.00002 0.00002 -0.00001 0.04584 0.00000 136 4XX -0.00014 -0.00057 0.00136 0.00000 0.00002 137 4YY -0.00260 -0.00091 -0.00070 0.00000 0.00016 138 4ZZ 0.00036 -0.00080 0.00127 0.00000 -0.00004 139 4XY -0.00153 -0.00032 -0.00073 0.00000 0.00016 140 4XZ 0.00000 0.00000 0.00000 -0.00102 0.00000 141 4YZ 0.00000 0.00000 0.00000 -0.00134 0.00000 142 12 H 1S -0.00979 0.01078 -0.00334 0.01188 0.00042 143 2S -0.00624 0.01971 -0.00001 0.02331 -0.00001 26 27 28 29 30 26 4YY 0.00310 27 4ZZ -0.00022 0.00038 28 4XY -0.00037 0.00025 0.00164 29 4XZ 0.00000 0.00000 0.00000 0.00033 30 4YZ 0.00000 0.00000 0.00000 -0.00080 0.00197 31 3 N 1S 0.00017 -0.00005 -0.00005 0.00000 0.00000 32 2S -0.00061 0.00018 0.00043 0.00000 0.00000 33 2PX 0.00080 0.00132 -0.00208 0.00000 0.00000 34 2PY -0.00003 0.00002 -0.00044 0.00000 0.00000 35 2PZ 0.00000 -0.00001 0.00000 0.00211 -0.00187 36 3S -0.00896 0.00117 -0.00626 0.00000 0.00000 37 3PX 0.00357 0.00051 -0.00078 0.00000 0.00000 38 3PY 0.00128 0.00031 0.00266 0.00000 0.00000 39 3PZ 0.00000 -0.00001 0.00000 0.00251 -0.00369 40 4XX -0.00033 0.00003 0.00007 0.00000 0.00000 41 4YY 0.00104 -0.00017 0.00006 0.00000 0.00000 42 4ZZ 0.00002 0.00003 0.00006 0.00000 0.00000 43 4XY 0.00014 -0.00006 -0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00025 -0.00063 46 4 Br 1S 0.00011 0.00017 -0.00036 0.00000 0.00000 47 2S -0.00068 -0.00086 0.00162 0.00000 0.00000 48 3S 0.00078 0.00074 -0.00089 0.00000 0.00000 49 4S 0.00137 0.00119 -0.00143 0.00000 0.00000 50 5S -0.00142 -0.00012 -0.00243 0.00000 0.00000 51 6S -0.00050 -0.00090 0.00481 0.00000 0.00000 52 7PX 0.00175 0.00128 -0.00033 0.00000 0.00000 53 7PY -0.00023 -0.00093 -0.00011 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00003 0.00002 55 8PX -0.00090 0.00005 0.00008 0.00000 0.00000 56 8PY -0.00082 0.00068 0.00037 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.00046 -0.00001 58 9PX 0.00051 -0.00120 0.00035 0.00000 0.00000 59 9PY 0.00217 -0.00057 -0.00046 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00099 -0.00011 61 10PX 0.00044 -0.00045 -0.00161 0.00000 0.00000 62 10PY 0.00128 -0.00047 -0.00146 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00038 0.00072 64 11XX 0.00005 -0.00028 0.00065 0.00000 0.00000 65 11YY -0.00055 -0.00026 0.00051 0.00000 0.00000 66 11ZZ -0.00056 -0.00063 0.00062 0.00000 0.00000 67 11XY -0.00017 -0.00010 0.00013 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00008 -0.00009 69 11YZ 0.00000 0.00000 0.00000 -0.00002 0.00005 70 12XX -0.00067 0.00015 -0.00094 0.00000 0.00000 71 12YY 0.00018 -0.00013 -0.00018 0.00000 0.00000 72 12ZZ -0.00024 -0.00008 -0.00096 0.00000 0.00000 73 12XY 0.00020 0.00000 0.00056 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00020 0.00022 75 12YZ 0.00000 0.00000 0.00000 0.00012 -0.00031 76 5 C 1S 0.00054 -0.00059 -0.00032 0.00000 0.00000 77 2S -0.00097 0.00042 0.00083 0.00000 0.00000 78 2PX -0.00250 -0.00022 -0.00129 0.00000 0.00000 79 2PY -0.00099 -0.00066 -0.00056 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00033 -0.00154 81 3S -0.00033 0.00180 0.00901 0.00000 0.00000 82 3PX -0.00206 0.00045 0.00244 0.00000 0.00000 83 3PY 0.00002 0.00008 0.00084 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00067 -0.00275 85 4XX 0.00000 -0.00009 -0.00029 0.00000 0.00000 86 4YY 0.00007 -0.00006 -0.00024 0.00000 0.00000 87 4ZZ 0.00015 0.00005 0.00021 0.00000 0.00000 88 4XY -0.00025 0.00008 0.00052 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00062 90 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00008 91 6 H 1S 0.00063 0.00037 0.00132 -0.00017 0.00173 92 2S -0.00037 0.00024 0.00063 0.00001 0.00110 93 7 H 1S 0.00063 0.00037 0.00132 0.00018 -0.00173 94 2S -0.00036 0.00023 0.00063 -0.00001 -0.00110 95 8 C 1S 0.00000 -0.00019 0.00018 0.00000 0.00000 96 2S 0.00017 -0.00007 -0.00043 0.00000 0.00000 97 2PX -0.00054 -0.00104 -0.00003 0.00000 0.00000 98 2PY 0.00088 0.00076 0.00098 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00006 0.00017 100 3S -0.00162 -0.00093 -0.00475 0.00000 0.00000 101 3PX -0.00062 -0.00057 -0.00021 0.00000 0.00000 102 3PY 0.00095 0.00061 0.00228 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00023 -0.00015 104 4XX 0.00003 -0.00002 0.00001 0.00000 0.00000 105 4YY -0.00006 0.00002 0.00000 0.00000 0.00000 106 4ZZ 0.00016 0.00004 0.00002 0.00000 0.00000 107 4XY 0.00016 0.00000 -0.00008 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00006 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00008 110 9 H 1S 0.00025 0.00044 0.00020 0.00006 -0.00042 111 2S 0.00030 0.00033 0.00061 0.00032 -0.00094 112 10 C 1S -0.00120 -0.00107 -0.00036 0.00000 0.00000 113 2S 0.00184 0.00051 0.00043 0.00000 0.00000 114 2PX 0.00095 0.00084 0.00097 0.00000 0.00000 115 2PY 0.00061 0.00239 -0.00041 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00079 -0.00187 117 3S 0.00425 -0.00014 0.00042 0.00000 0.00000 118 3PX 0.00134 -0.00061 -0.00088 0.00000 0.00000 119 3PY 0.00058 -0.00050 -0.00196 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00044 -0.00125 121 4XX 0.00005 -0.00009 -0.00007 0.00000 0.00000 122 4YY 0.00002 0.00000 0.00001 0.00000 0.00000 123 4ZZ 0.00005 -0.00009 -0.00008 0.00000 0.00000 124 4XY -0.00006 0.00002 0.00001 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00009 126 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00020 127 11 O 1S 0.00007 0.00003 0.00003 0.00000 0.00000 128 2S 0.00059 0.00038 -0.00032 0.00000 0.00000 129 2PX -0.00168 -0.00141 0.00063 0.00000 0.00000 130 2PY -0.00069 -0.00227 -0.00068 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00123 0.00137 132 3S -0.00260 0.00036 0.00153 0.00000 0.00000 133 3PX -0.00091 -0.00080 0.00032 0.00000 0.00000 134 3PY 0.00070 -0.00127 -0.00073 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00102 0.00134 136 4XX 0.00016 -0.00004 -0.00016 0.00000 0.00000 137 4YY 0.00015 0.00011 -0.00003 0.00000 0.00000 138 4ZZ 0.00011 -0.00008 -0.00011 0.00000 0.00000 139 4XY 0.00003 0.00011 -0.00004 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00002 -0.00003 141 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 142 12 H 1S 0.00025 0.00044 0.00020 -0.00006 0.00042 143 2S 0.00030 0.00033 0.00061 -0.00032 0.00094 31 32 33 34 35 31 3 N 1S 2.06270 32 2S -0.12373 0.40717 33 2PX 0.00680 -0.01480 0.42431 34 2PY 0.00000 0.00000 0.00000 0.52295 35 2PZ 0.00000 -0.00001 0.00009 0.00001 0.65818 36 3S -0.25637 0.55432 -0.00677 0.00000 -0.00009 37 3PX 0.00674 -0.01424 0.22788 0.00000 0.00013 38 3PY 0.00000 0.00000 0.00000 0.30100 0.00001 39 3PZ 0.00000 0.00000 0.00009 0.00000 0.49017 40 4XX -0.01729 0.00006 0.01482 0.00000 -0.00001 41 4YY -0.01591 -0.00212 -0.00484 0.00000 0.00000 42 4ZZ -0.00853 -0.01721 0.00212 0.00000 0.00001 43 4XY 0.00000 0.00000 0.00000 -0.01295 0.00000 44 4XZ 0.00000 -0.00001 -0.00001 0.00000 -0.01355 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 Br 1S -0.00022 0.00281 -0.00216 0.00000 0.00000 47 2S 0.00217 -0.01675 0.01469 0.00000 0.00000 48 3S -0.00355 0.01760 -0.01716 0.00000 0.00001 49 4S -0.00747 0.03202 -0.03392 0.00000 0.00001 50 5S -0.00070 -0.00551 0.06574 0.00000 -0.00002 51 6S 0.04856 -0.10663 -0.12596 0.00000 0.00005 52 7PX 0.00922 -0.01443 -0.06162 0.00000 0.00002 53 7PY 0.00000 0.00000 0.00000 -0.00237 0.00000 54 7PZ 0.00000 0.00001 0.00002 0.00000 -0.00405 55 8PX -0.02739 0.05482 0.19990 0.00000 -0.00006 56 8PY 0.00000 0.00000 0.00000 0.00332 0.00000 57 8PZ 0.00001 -0.00002 -0.00006 0.00000 0.01352 58 9PX 0.04416 -0.09124 -0.36363 0.00000 0.00010 59 9PY 0.00000 0.00000 0.00000 -0.00656 0.00000 60 9PZ -0.00002 0.00003 0.00011 0.00000 -0.03084 61 10PX 0.00447 -0.00792 -0.18183 0.00000 0.00003 62 10PY 0.00000 0.00000 0.00000 -0.04126 0.00000 63 10PZ 0.00000 0.00001 0.00003 0.00000 -0.07521 64 11XX 0.00949 -0.02603 -0.01272 0.00000 0.00002 65 11YY -0.00292 0.00043 0.01713 0.00000 -0.00001 66 11ZZ -0.00231 0.00022 0.01756 0.00000 -0.00002 67 11XY 0.00000 0.00000 0.00000 0.01121 0.00000 68 11XZ 0.00000 0.00001 0.00002 0.00000 0.02166 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.01632 0.03314 0.06636 0.00000 -0.00005 71 12YY 0.00139 -0.00420 -0.00170 0.00000 0.00000 72 12ZZ 0.00029 -0.00235 -0.00232 0.00000 0.00002 73 12XY 0.00000 0.00000 0.00000 -0.01702 0.00000 74 12XZ 0.00001 -0.00001 -0.00004 0.00000 -0.04430 75 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 5 C 1S -0.00594 0.01366 -0.01366 -0.01304 0.00000 77 2S 0.01184 -0.02756 0.03062 0.02357 0.00001 78 2PX 0.02683 -0.06522 0.03743 0.06880 -0.00002 79 2PY 0.00012 -0.00671 0.01080 -0.01905 0.00001 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.02799 81 3S 0.02681 -0.05865 0.06806 0.11358 -0.00011 82 3PX 0.01819 -0.04173 0.04069 0.07319 -0.00007 83 3PY -0.00617 0.01019 0.00079 -0.00445 -0.00007 84 3PZ 0.00000 -0.00001 0.00001 0.00001 0.02092 85 4XX -0.00098 0.00147 -0.00354 -0.00246 0.00000 86 4YY 0.00012 -0.00049 0.00255 -0.00005 0.00000 87 4ZZ -0.00058 0.00173 0.00023 -0.00152 0.00000 88 4XY -0.00036 0.00069 -0.00204 -0.00521 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00839 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00188 91 6 H 1S -0.00330 0.00991 -0.00520 -0.01202 0.02697 92 2S -0.00620 0.01570 -0.01486 -0.02671 0.05756 93 7 H 1S -0.00331 0.00992 -0.00523 -0.01203 -0.02696 94 2S -0.00621 0.01572 -0.01491 -0.02673 -0.05759 95 8 C 1S -0.00594 0.01366 -0.01366 0.01304 0.00000 96 2S 0.01184 -0.02756 0.03062 -0.02357 -0.00002 97 2PX 0.02683 -0.06522 0.03743 -0.06880 -0.00003 98 2PY -0.00012 0.00671 -0.01080 -0.01905 0.00000 99 2PZ -0.00001 0.00002 -0.00002 0.00002 -0.02799 100 3S 0.02681 -0.05865 0.06806 -0.11358 0.00004 101 3PX 0.01819 -0.04173 0.04069 -0.07319 0.00002 102 3PY 0.00617 -0.01019 -0.00079 -0.00445 -0.00006 103 3PZ -0.00001 0.00002 -0.00001 0.00002 0.02092 104 4XX -0.00098 0.00147 -0.00354 0.00246 0.00000 105 4YY 0.00012 -0.00049 0.00255 0.00005 0.00000 106 4ZZ -0.00058 0.00173 0.00023 0.00152 -0.00001 107 4XY 0.00036 -0.00069 0.00204 -0.00521 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00839 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00188 110 9 H 1S -0.00330 0.00992 -0.00521 0.01203 0.02696 111 2S -0.00621 0.01571 -0.01487 0.02672 0.05759 112 10 C 1S 0.01214 -0.02331 0.03582 -0.05869 -0.00002 113 2S -0.02263 0.04301 -0.07324 0.12822 0.00004 114 2PX -0.03806 0.08776 -0.06333 0.18355 0.00009 115 2PY 0.04808 -0.10206 0.12894 -0.21691 -0.00008 116 2PZ 0.00002 -0.00004 0.00008 -0.00008 0.15142 117 3S 0.02048 -0.04685 -0.03418 0.04949 0.00001 118 3PX 0.01794 -0.03578 0.00144 -0.01619 0.00003 119 3PY -0.01436 0.03005 0.03143 -0.00894 -0.00001 120 3PZ 0.00000 0.00001 0.00002 0.00001 0.05509 121 4XX 0.00260 -0.00480 0.01334 -0.00358 0.00000 122 4YY -0.00599 0.01316 -0.01578 0.00386 0.00001 123 4ZZ 0.00227 -0.00458 0.00561 -0.00763 -0.00001 124 4XY 0.00964 -0.02082 0.00599 -0.02758 -0.00002 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.01090 126 4YZ 0.00000 0.00001 -0.00002 0.00001 -0.03374 127 11 O 1S -0.00183 0.00363 0.00238 0.00918 0.00000 128 2S 0.00459 -0.00882 -0.00099 -0.02366 0.00000 129 2PX 0.03020 -0.05686 0.00097 -0.08461 -0.00006 130 2PY -0.02532 0.05276 -0.02130 0.09430 0.00002 131 2PZ -0.00001 0.00002 -0.00005 0.00003 -0.14580 132 3S -0.00237 0.00642 -0.03739 -0.01290 0.00001 133 3PX 0.02089 -0.04007 0.00919 -0.07498 -0.00006 134 3PY -0.01244 0.02610 -0.00380 0.06327 0.00001 135 3PZ -0.00001 0.00002 -0.00005 0.00003 -0.12556 136 4XX 0.00016 -0.00059 0.00408 -0.00034 0.00000 137 4YY 0.00017 -0.00061 0.00080 0.00003 0.00000 138 4ZZ -0.00005 0.00018 0.00132 -0.00002 0.00000 139 4XY 0.00005 -0.00043 0.00208 -0.00044 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00211 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 142 12 H 1S -0.00330 0.00992 -0.00522 0.01203 -0.02697 143 2S -0.00621 0.01571 -0.01490 0.02672 -0.05756 36 37 38 39 40 36 3S 0.91864 37 3PX -0.03491 0.13219 38 3PY 0.00000 0.00000 0.20150 39 3PZ -0.00006 0.00011 0.00001 0.37071 40 4XX -0.00295 0.00712 0.00000 -0.00001 0.00155 41 4YY -0.00993 -0.00015 0.00000 0.00000 -0.00032 42 4ZZ -0.02218 0.00154 0.00000 0.00001 -0.00005 43 4XY 0.00000 0.00000 -0.00372 0.00000 0.00000 44 4XZ -0.00001 -0.00001 0.00000 -0.00992 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 Br 1S 0.00228 0.00734 0.00000 0.00000 -0.00014 47 2S -0.02246 -0.03678 0.00000 0.00001 0.00243 48 3S 0.03637 0.02852 0.00000 -0.00001 -0.00470 49 4S 0.07254 0.04347 0.00000 -0.00002 -0.00941 50 5S -0.02928 0.00557 0.00000 0.00000 0.01275 51 6S -0.23769 -0.07734 0.00000 0.00003 0.00376 52 7PX -0.02091 -0.07717 0.00000 0.00002 -0.00987 53 7PY 0.00000 0.00000 0.02921 0.00000 0.00000 54 7PZ 0.00001 0.00002 0.00000 -0.00708 0.00001 55 8PX 0.06664 0.13028 0.00000 -0.00003 0.01179 56 8PY 0.00000 0.00000 -0.04248 0.00000 0.00000 57 8PZ -0.00004 -0.00003 0.00000 0.01822 -0.00001 58 9PX -0.10969 -0.19603 0.00000 0.00005 -0.01552 59 9PY 0.00000 0.00000 0.06238 0.00001 0.00000 60 9PZ 0.00007 0.00004 0.00001 -0.03578 0.00002 61 10PX 0.02365 -0.10209 0.00000 0.00001 -0.00923 62 10PY 0.00000 0.00000 0.02175 0.00000 0.00000 63 10PZ 0.00003 -0.00001 0.00000 -0.06814 0.00001 64 11XX -0.05432 -0.03447 0.00000 0.00002 0.00722 65 11YY 0.00971 -0.00617 0.00000 0.00000 -0.00137 66 11ZZ 0.00220 -0.00804 0.00000 -0.00001 -0.00078 67 11XY 0.00000 0.00000 0.00834 0.00000 0.00000 68 11XZ 0.00002 0.00002 0.00000 0.02058 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.05711 0.02568 0.00000 -0.00003 0.00334 71 12YY -0.00438 -0.00628 0.00000 0.00000 0.00014 72 12ZZ 0.01053 -0.00850 0.00000 0.00002 -0.00007 73 12XY 0.00000 0.00000 -0.00895 0.00000 0.00000 74 12XZ -0.00001 -0.00003 0.00000 -0.03288 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.02565 -0.00827 -0.01568 0.00000 -0.00195 77 2S -0.05042 0.01880 0.02588 0.00001 0.00376 78 2PX -0.14734 0.01669 0.07333 -0.00001 0.01168 79 2PY 0.02781 -0.00169 -0.01170 0.00001 0.00058 80 2PZ 0.00002 -0.00001 -0.00001 -0.02278 0.00000 81 3S -0.11510 0.03930 0.11394 -0.00008 0.00612 82 3PX -0.09540 0.02050 0.06499 -0.00005 0.00662 83 3PY 0.03869 -0.00365 0.00891 -0.00005 -0.00045 84 3PZ -0.00002 0.00001 0.00001 0.01732 0.00000 85 4XX -0.00014 -0.00201 -0.00008 0.00000 0.00024 86 4YY 0.00184 0.00117 -0.00156 0.00000 -0.00001 87 4ZZ 0.00232 0.00069 -0.00174 0.00000 -0.00039 88 4XY -0.00089 -0.00125 -0.00406 0.00000 0.00008 89 4XZ 0.00000 0.00000 0.00000 0.00571 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00163 0.00000 91 6 H 1S 0.01195 0.00093 -0.01197 0.02022 -0.00190 92 2S 0.02480 -0.00652 -0.02494 0.04384 -0.00223 93 7 H 1S 0.01197 0.00091 -0.01200 -0.02022 -0.00190 94 2S 0.02484 -0.00657 -0.02497 -0.04387 -0.00223 95 8 C 1S 0.02565 -0.00827 0.01568 0.00000 -0.00195 96 2S -0.05042 0.01880 -0.02588 -0.00001 0.00376 97 2PX -0.14734 0.01669 -0.07333 -0.00002 0.01168 98 2PY -0.02781 0.00169 -0.01170 -0.00001 -0.00058 99 2PZ 0.00003 0.00000 0.00003 -0.02278 0.00000 100 3S -0.11510 0.03930 -0.11394 0.00003 0.00612 101 3PX -0.09540 0.02050 -0.06499 0.00002 0.00662 102 3PY -0.03869 0.00365 0.00891 -0.00005 0.00045 103 3PZ 0.00003 0.00000 0.00002 0.01732 0.00000 104 4XX -0.00014 -0.00201 0.00008 0.00000 0.00024 105 4YY 0.00184 0.00117 0.00156 0.00000 -0.00001 106 4ZZ 0.00232 0.00069 0.00174 0.00000 -0.00039 107 4XY 0.00089 0.00125 -0.00406 0.00000 -0.00008 108 4XZ 0.00000 0.00000 0.00000 0.00571 0.00000 109 4YZ 0.00000 0.00000 0.00000 -0.00163 0.00000 110 9 H 1S 0.01197 0.00092 0.01198 0.02021 -0.00190 111 2S 0.02482 -0.00653 0.02496 0.04386 -0.00223 112 10 C 1S -0.00138 0.01251 -0.02919 -0.00001 -0.00101 113 2S -0.00121 -0.02406 0.05525 0.00002 0.00059 114 2PX 0.08349 -0.01615 0.11532 0.00005 -0.01012 115 2PY -0.10171 0.08036 -0.08692 -0.00004 -0.00165 116 2PZ -0.00005 0.00005 -0.00004 0.08906 0.00000 117 3S -0.12335 -0.00160 0.00187 -0.00001 0.00012 118 3PX -0.09151 0.00820 -0.02415 0.00001 -0.00075 119 3PY 0.08293 0.00994 0.01017 0.00000 0.00017 120 3PZ 0.00002 0.00001 0.00001 0.02853 0.00000 121 4XX -0.01608 0.00807 -0.00636 0.00000 0.00089 122 4YY 0.02818 -0.01047 0.00660 0.00001 -0.00085 123 4ZZ -0.00380 0.00237 -0.00432 -0.00001 0.00012 124 4XY -0.03925 0.00502 -0.01958 -0.00001 0.00053 125 4XZ 0.00000 0.00000 0.00000 0.00733 0.00000 126 4YZ 0.00002 -0.00001 0.00001 -0.02719 0.00000 127 11 O 1S -0.00029 0.00875 0.00509 0.00000 0.00017 128 2S -0.00114 -0.01212 -0.01177 0.00000 -0.00031 129 2PX -0.28193 0.02239 -0.13607 -0.00007 0.00477 130 2PY 0.17984 -0.05408 0.06429 0.00003 0.00379 131 2PZ 0.00014 -0.00008 0.00004 -0.14840 0.00000 132 3S 0.02433 -0.04374 -0.01190 0.00002 0.00113 133 3PX -0.19170 0.02095 -0.10008 -0.00006 0.00341 134 3PY 0.10365 -0.02547 0.04708 0.00002 0.00158 135 3PZ 0.00010 -0.00006 0.00003 -0.11920 0.00000 136 4XX 0.00601 0.00132 0.00201 0.00000 0.00007 137 4YY -0.00896 0.00357 -0.00128 0.00000 -0.00033 138 4ZZ 0.00117 0.00051 -0.00031 0.00000 0.00003 139 4XY 0.00626 0.00078 0.00266 0.00000 -0.00007 140 4XZ 0.00000 0.00000 0.00000 0.00251 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00369 0.00000 142 12 H 1S 0.01196 0.00092 0.01199 -0.02022 -0.00190 143 2S 0.02482 -0.00655 0.02496 -0.04384 -0.00223 41 42 43 44 45 41 4YY 0.00113 42 4ZZ 0.00023 0.00092 43 4XY 0.00000 0.00000 0.00155 44 4XZ 0.00000 0.00000 0.00000 0.00101 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 46 4 Br 1S 0.00220 0.00045 0.00000 0.00000 0.00000 47 2S -0.01071 -0.00232 0.00000 0.00000 0.00000 48 3S 0.00753 0.00185 0.00000 0.00000 0.00000 49 4S 0.01177 0.00298 0.00000 0.00000 0.00000 50 5S -0.00339 -0.00202 0.00000 -0.00001 0.00000 51 6S 0.00298 0.00275 0.00000 0.00000 0.00000 52 7PX 0.00266 0.00313 0.00000 0.00001 0.00000 53 7PY 0.00000 0.00000 0.00360 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00454 0.00000 55 8PX -0.00326 -0.00303 0.00000 -0.00001 0.00000 56 8PY 0.00000 0.00000 -0.01272 0.00000 0.00000 57 8PZ 0.00000 0.00001 0.00000 -0.01299 0.00000 58 9PX 0.00471 0.00293 0.00000 0.00001 0.00000 59 9PY 0.00000 0.00000 0.02389 0.00000 -0.00001 60 9PZ 0.00000 -0.00002 0.00000 0.02354 0.00000 61 10PX 0.00163 0.00010 0.00000 0.00001 0.00000 62 10PY 0.00000 0.00000 0.01936 0.00000 -0.00001 63 10PZ 0.00000 -0.00001 0.00000 0.02024 0.00000 64 11XX -0.00401 0.00002 0.00000 0.00000 0.00000 65 11YY -0.00492 -0.00172 0.00000 0.00000 0.00000 66 11ZZ -0.00442 -0.00133 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 -0.00127 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 -0.00087 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 70 12XX -0.00298 -0.00172 0.00000 0.00000 0.00000 71 12YY -0.00113 -0.00027 0.00000 0.00000 0.00000 72 12ZZ -0.00172 -0.00037 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 -0.00022 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00042 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00019 76 5 C 1S 0.00036 -0.00028 -0.00084 0.00000 0.00000 77 2S -0.00047 0.00019 0.00166 0.00000 0.00000 78 2PX -0.00208 -0.00036 0.00704 0.00000 0.00000 79 2PY -0.00154 -0.00225 0.00026 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00139 -0.00083 81 3S -0.00086 0.00169 0.00033 0.00000 0.00000 82 3PX -0.00129 0.00058 0.00199 0.00000 0.00000 83 3PY -0.00086 -0.00141 0.00102 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00158 0.00008 85 4XX 0.00003 -0.00015 0.00054 0.00000 0.00000 86 4YY -0.00005 -0.00004 -0.00025 0.00000 0.00000 87 4ZZ 0.00018 0.00013 -0.00027 0.00000 0.00000 88 4XY -0.00009 -0.00003 -0.00033 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00026 -0.00017 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 6 H 1S 0.00084 0.00068 -0.00158 0.00009 0.00009 92 2S 0.00051 0.00034 -0.00149 -0.00128 -0.00002 93 7 H 1S 0.00084 0.00068 -0.00158 -0.00009 -0.00009 94 2S 0.00051 0.00034 -0.00149 0.00128 0.00002 95 8 C 1S 0.00036 -0.00028 0.00084 0.00000 0.00000 96 2S -0.00047 0.00019 -0.00166 0.00000 0.00000 97 2PX -0.00208 -0.00036 -0.00704 0.00000 0.00000 98 2PY 0.00154 0.00225 0.00026 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 -0.00139 0.00083 100 3S -0.00086 0.00169 -0.00033 0.00000 0.00000 101 3PX -0.00129 0.00058 -0.00199 0.00000 0.00000 102 3PY 0.00086 0.00141 0.00102 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00158 -0.00008 104 4XX 0.00003 -0.00015 -0.00054 0.00000 0.00000 105 4YY -0.00005 -0.00004 0.00025 0.00000 0.00000 106 4ZZ 0.00018 0.00013 0.00027 0.00000 0.00000 107 4XY 0.00009 0.00003 -0.00033 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00026 0.00017 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 110 9 H 1S 0.00084 0.00068 0.00158 0.00009 -0.00009 111 2S 0.00051 0.00034 0.00149 -0.00128 0.00002 112 10 C 1S -0.00454 0.00219 0.00611 0.00000 0.00000 113 2S 0.00719 -0.00403 -0.01189 0.00000 0.00001 114 2PX 0.00827 -0.00203 0.00140 0.00000 0.00000 115 2PY 0.00451 0.00492 0.00914 0.00000 0.00000 116 2PZ 0.00000 0.00001 0.00000 -0.00715 0.00777 117 3S 0.00551 0.00099 -0.01012 0.00000 0.00000 118 3PX 0.00240 0.00200 0.00172 0.00000 0.00000 119 3PY -0.00271 -0.00089 0.00394 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00359 0.00436 121 4XX -0.00008 0.00028 -0.00002 0.00000 0.00000 122 4YY -0.00017 -0.00060 0.00034 0.00000 0.00000 123 4ZZ -0.00047 0.00032 0.00047 0.00000 0.00000 124 4XY 0.00073 0.00072 0.00030 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 -0.00021 0.00023 126 4YZ 0.00000 0.00000 0.00000 0.00064 0.00048 127 11 O 1S -0.00140 -0.00024 -0.00009 0.00000 0.00000 128 2S 0.00270 0.00060 0.00024 0.00000 0.00000 129 2PX 0.00621 0.00323 -0.00066 0.00000 0.00000 130 2PY -0.01441 -0.00167 -0.00081 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00014 0.01017 132 3S -0.00065 -0.00019 -0.00083 0.00000 0.00000 133 3PX 0.00468 0.00216 -0.00021 0.00000 0.00000 134 3PY -0.00760 -0.00067 -0.00031 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00105 0.00624 136 4XX -0.00044 0.00002 0.00014 0.00000 0.00000 137 4YY 0.00104 0.00002 -0.00014 0.00000 0.00000 138 4ZZ -0.00017 0.00003 0.00006 0.00000 0.00000 139 4XY -0.00006 -0.00006 -0.00013 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00025 141 4YZ 0.00000 0.00000 0.00000 0.00018 -0.00063 142 12 H 1S 0.00084 0.00068 0.00158 -0.00009 0.00009 143 2S 0.00051 0.00034 0.00149 0.00128 -0.00002 46 47 48 49 50 46 4 Br 1S 2.39700 47 2S -1.27322 4.73153 48 3S 0.48156 -2.54938 1.97551 49 4S 0.74771 -3.77979 2.96535 4.48533 50 5S 0.16500 -0.62994 0.13785 0.02337 1.05461 51 6S 0.12848 -0.51028 0.15692 0.11518 0.65866 52 7PX -0.00095 0.01097 -0.01940 -0.02099 0.01356 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00001 0.00001 -0.00001 55 8PX 0.00370 -0.02695 0.03709 0.05561 -0.03805 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00001 -0.00001 -0.00002 0.00001 58 9PX -0.00461 0.03620 -0.05114 -0.09250 0.06237 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 -0.00001 0.00002 0.00003 -0.00002 61 10PX -0.00821 0.04935 -0.05227 -0.08949 0.05791 62 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10PZ 0.00000 -0.00002 0.00002 0.00003 -0.00002 64 11XX -0.38628 1.78053 -1.10415 -1.64094 -0.19917 65 11YY -0.38637 1.77989 -1.10026 -1.64148 -0.18513 66 11ZZ -0.38620 1.77921 -1.10008 -1.64035 -0.18432 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00001 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.10593 0.50166 -0.33155 -0.49889 -0.01622 71 12YY -0.10220 0.48038 -0.31090 -0.46348 -0.04811 72 12ZZ -0.10316 0.48516 -0.31450 -0.46893 -0.04448 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 -0.00001 0.00001 0.00001 -0.00001 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00011 -0.00074 0.00085 0.00173 -0.00210 77 2S -0.00024 0.00148 -0.00154 -0.00317 0.00274 78 2PX -0.00142 0.00868 -0.00928 -0.01702 0.01140 79 2PY -0.00013 0.00105 -0.00158 -0.00163 0.00878 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00350 0.01670 -0.01126 -0.01806 -0.00342 82 3PX -0.00161 0.00829 -0.00664 -0.01154 0.00131 83 3PY 0.00043 -0.00191 0.00098 0.00202 0.00537 84 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 85 4XX -0.00013 0.00070 -0.00059 -0.00095 0.00030 86 4YY 0.00002 -0.00013 0.00013 0.00026 0.00046 87 4ZZ -0.00011 0.00041 -0.00001 0.00009 -0.00103 88 4XY -0.00002 0.00015 -0.00015 -0.00030 -0.00042 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 6 H 1S 0.00035 -0.00213 0.00235 0.00379 -0.00510 92 2S 0.00018 -0.00115 0.00135 0.00226 -0.00376 93 7 H 1S 0.00035 -0.00213 0.00235 0.00380 -0.00510 94 2S 0.00018 -0.00116 0.00135 0.00227 -0.00377 95 8 C 1S 0.00011 -0.00074 0.00085 0.00173 -0.00210 96 2S -0.00024 0.00148 -0.00154 -0.00317 0.00274 97 2PX -0.00142 0.00868 -0.00928 -0.01702 0.01141 98 2PY 0.00013 -0.00105 0.00158 0.00163 -0.00878 99 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 3S -0.00350 0.01670 -0.01126 -0.01806 -0.00342 101 3PX -0.00161 0.00829 -0.00664 -0.01154 0.00131 102 3PY -0.00043 0.00191 -0.00098 -0.00202 -0.00537 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX -0.00013 0.00070 -0.00059 -0.00095 0.00030 105 4YY 0.00002 -0.00013 0.00013 0.00026 0.00046 106 4ZZ -0.00011 0.00041 -0.00001 0.00009 -0.00103 107 4XY 0.00002 -0.00015 0.00015 0.00030 0.00042 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00035 -0.00213 0.00235 0.00380 -0.00510 111 2S 0.00018 -0.00115 0.00135 0.00226 -0.00377 112 10 C 1S -0.00008 0.00057 -0.00065 -0.00190 0.00250 113 2S 0.00130 -0.00667 0.00526 0.00952 -0.00538 114 2PX 0.00186 -0.01202 0.01386 0.02501 -0.03219 115 2PY -0.00073 0.00425 -0.00423 -0.00719 0.02149 116 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 117 3S -0.00271 0.01365 -0.01045 -0.01683 -0.00060 118 3PX -0.00631 0.02945 -0.01875 -0.02829 -0.01535 119 3PY -0.00415 0.01889 -0.01104 -0.01516 0.00421 120 3PZ 0.00000 -0.00001 0.00000 0.00001 0.00000 121 4XX -0.00058 0.00281 -0.00190 -0.00324 -0.00064 122 4YY -0.00015 0.00056 -0.00014 0.00025 -0.00053 123 4ZZ 0.00023 -0.00097 0.00046 0.00049 0.00094 124 4XY 0.00047 -0.00189 0.00065 0.00042 0.00005 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S -0.00013 0.00080 -0.00088 -0.00117 0.00565 128 2S -0.00011 -0.00011 0.00129 0.00204 -0.01270 129 2PX 0.00057 -0.00369 0.00460 0.00405 -0.04996 130 2PY -0.00029 0.00194 -0.00233 -0.00413 0.00903 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 132 3S 0.00481 -0.02234 0.01389 0.01936 -0.01286 133 3PX -0.00144 0.00619 -0.00261 -0.00584 -0.03183 134 3PY -0.00147 0.00701 -0.00465 -0.00692 0.00520 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 136 4XX -0.00044 0.00209 -0.00136 -0.00199 0.00186 137 4YY 0.00011 -0.00068 0.00078 0.00137 -0.00142 138 4ZZ 0.00017 -0.00086 0.00074 0.00119 -0.00012 139 4XY 0.00036 -0.00162 0.00089 0.00143 0.00243 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00035 -0.00213 0.00235 0.00380 -0.00510 143 2S 0.00018 -0.00115 0.00135 0.00227 -0.00376 51 52 53 54 55 51 6S 0.55944 52 7PX 0.01760 2.29346 53 7PY 0.00000 0.00000 2.30733 54 7PZ 0.00000 0.00000 0.00000 2.30724 55 8PX -0.10077 -0.83092 0.00000 -0.00001 2.36745 56 8PY 0.00000 0.00000 -0.87267 0.00000 0.00000 57 8PZ 0.00003 -0.00001 0.00000 -0.87218 0.00004 58 9PX 0.19770 0.00134 0.00000 0.00003 -0.15130 59 9PY 0.00000 0.00000 0.08359 0.00000 0.00000 60 9PZ -0.00006 0.00003 0.00000 0.08285 -0.00008 61 10PX 0.08788 0.04850 0.00000 0.00003 -0.11848 62 10PY 0.00000 0.00000 0.13453 0.00000 0.00000 63 10PZ -0.00003 0.00003 0.00000 0.13581 -0.00009 64 11XX -0.13088 0.01550 0.00000 -0.00001 -0.02957 65 11YY -0.17939 0.00984 0.00000 0.00000 -0.00987 66 11ZZ -0.18250 0.00938 0.00000 0.00000 -0.00923 67 11XY 0.00000 0.00000 0.00073 0.00000 0.00000 68 11XZ -0.00002 0.00000 0.00000 0.00034 0.00001 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.06508 0.01122 0.00000 -0.00001 0.02014 71 12YY -0.04366 0.00995 0.00000 0.00000 -0.01040 72 12ZZ -0.04912 0.01259 0.00000 0.00000 -0.01302 73 12XY 0.00000 0.00000 -0.00277 0.00000 0.00000 74 12XZ 0.00001 0.00000 0.00000 -0.00291 -0.00001 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00048 0.00230 -0.00005 0.00000 -0.00749 77 2S 0.00035 -0.00595 -0.00089 0.00000 0.01638 78 2PX 0.02090 -0.01204 -0.00193 0.00001 0.04012 79 2PY -0.01727 -0.00051 0.00164 0.00000 0.00043 80 2PZ 0.00000 0.00000 0.00000 0.00078 0.00000 81 3S 0.00536 0.00730 0.00568 0.00000 0.02563 82 3PX 0.01155 -0.00277 0.00131 0.00000 0.02713 83 3PY -0.01287 -0.00128 -0.00390 0.00000 -0.00090 84 3PZ 0.00000 0.00001 0.00000 -0.00144 0.00000 85 4XX 0.00117 0.00016 0.00014 0.00000 -0.00042 86 4YY -0.00195 -0.00066 -0.00049 0.00000 0.00085 87 4ZZ -0.00039 0.00033 -0.00011 0.00000 -0.00073 88 4XY 0.00209 -0.00012 0.00011 0.00000 -0.00030 89 4XZ 0.00000 0.00000 0.00000 -0.00060 0.00000 90 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 91 6 H 1S 0.00177 0.00145 0.00023 -0.00160 -0.00592 92 2S 0.00285 0.00282 0.00026 -0.00447 -0.00964 93 7 H 1S 0.00178 0.00145 0.00023 0.00160 -0.00593 94 2S 0.00286 0.00282 0.00025 0.00447 -0.00965 95 8 C 1S 0.00048 0.00230 0.00005 0.00000 -0.00749 96 2S 0.00035 -0.00595 0.00089 0.00000 0.01638 97 2PX 0.02090 -0.01204 0.00193 0.00000 0.04012 98 2PY 0.01727 0.00051 0.00164 0.00000 -0.00043 99 2PZ -0.00001 0.00000 0.00000 0.00078 -0.00001 100 3S 0.00536 0.00730 -0.00568 -0.00001 0.02563 101 3PX 0.01155 -0.00277 -0.00131 0.00000 0.02713 102 3PY 0.01287 0.00128 -0.00390 0.00000 0.00090 103 3PZ -0.00001 0.00000 0.00000 -0.00144 -0.00001 104 4XX 0.00117 0.00016 -0.00014 0.00000 -0.00042 105 4YY -0.00195 -0.00066 0.00049 0.00000 0.00085 106 4ZZ -0.00039 0.00033 0.00011 0.00000 -0.00073 107 4XY -0.00209 0.00012 0.00011 0.00000 0.00030 108 4XZ 0.00000 0.00000 0.00000 -0.00060 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00016 0.00000 110 9 H 1S 0.00178 0.00145 -0.00023 -0.00160 -0.00592 111 2S 0.00286 0.00282 -0.00026 -0.00447 -0.00964 112 10 C 1S -0.00206 -0.00275 0.00203 0.00000 0.00801 113 2S 0.00638 0.00514 -0.00495 0.00000 -0.01715 114 2PX 0.00470 0.00948 -0.00662 -0.00001 -0.03514 115 2PY -0.04677 -0.00748 0.00753 0.00000 0.02741 116 2PZ 0.00000 -0.00001 0.00000 -0.00929 0.00002 117 3S 0.02719 -0.00094 -0.02204 0.00000 -0.01418 118 3PX 0.02478 0.02619 -0.02013 -0.00001 -0.01665 119 3PY -0.03829 0.01620 0.01377 0.00000 0.00461 120 3PZ -0.00001 -0.00001 0.00001 -0.00854 0.00001 121 4XX 0.00158 -0.00198 -0.00025 0.00000 0.00718 122 4YY -0.00168 0.00143 -0.00069 0.00000 -0.00673 123 4ZZ 0.00000 -0.00138 0.00039 0.00000 0.00205 124 4XY 0.00824 -0.00033 0.00047 0.00000 0.00126 125 4XZ 0.00000 0.00000 0.00000 0.00008 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00071 0.00000 127 11 O 1S -0.01298 0.00034 0.00120 0.00000 0.00084 128 2S 0.02263 0.00376 -0.00256 0.00000 -0.00294 129 2PX 0.11464 -0.00632 -0.00496 0.00000 0.01906 130 2PY -0.00537 -0.00146 0.00138 0.00000 0.00450 131 2PZ -0.00004 0.00000 0.00000 0.00405 -0.00001 132 3S 0.05376 -0.02179 -0.00340 0.00001 0.00211 133 3PX 0.07077 -0.00528 -0.00107 0.00000 0.01614 134 3PY -0.01076 0.00446 0.00006 0.00000 0.00076 135 3PZ -0.00002 0.00000 0.00000 0.00536 -0.00001 136 4XX -0.00477 0.00209 0.00059 0.00000 0.00019 137 4YY -0.00050 0.00175 0.00023 0.00000 -0.00090 138 4ZZ -0.00090 0.00128 0.00093 0.00000 0.00005 139 4XY -0.00481 0.00033 -0.00011 0.00000 -0.00008 140 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 141 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 142 12 H 1S 0.00177 0.00145 -0.00023 0.00160 -0.00593 143 2S 0.00285 0.00283 -0.00025 0.00446 -0.00965 56 57 58 59 60 56 8PY 2.49200 57 8PZ 0.00000 2.48955 58 9PX 0.00000 -0.00008 0.38222 59 9PY -0.38596 0.00000 0.00000 0.81245 60 9PZ 0.00000 -0.37938 0.00014 0.00000 0.79460 61 10PX 0.00000 -0.00009 0.19530 0.00000 0.00016 62 10PY -0.36080 0.00000 0.00000 0.63961 0.00000 63 10PZ 0.00000 -0.36862 0.00016 0.00000 0.65288 64 11XX 0.00000 0.00001 0.04607 0.00000 -0.00002 65 11YY 0.00000 0.00000 0.00987 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00836 0.00000 0.00000 67 11XY -0.00205 0.00000 0.00000 0.00358 0.00000 68 11XZ 0.00000 -0.00086 -0.00001 0.00000 0.00085 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 -0.05551 0.00000 0.00001 71 12YY 0.00000 0.00000 0.01073 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.01330 0.00000 0.00000 73 12XY 0.00868 0.00000 0.00000 -0.01544 0.00000 74 12XZ 0.00000 0.00776 0.00002 0.00000 -0.01312 75 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 76 5 C 1S -0.00037 0.00000 0.01434 0.00064 -0.00001 77 2S 0.00006 0.00000 -0.02992 0.00130 0.00001 78 2PX 0.00648 -0.00002 -0.07837 -0.01161 0.00004 79 2PY -0.00456 0.00000 -0.00090 0.00823 -0.00001 80 2PZ 0.00000 -0.00298 0.00000 0.00000 0.00640 81 3S 0.01405 -0.00004 -0.06538 -0.03335 0.00008 82 3PX 0.01187 -0.00003 -0.05806 -0.02658 0.00006 83 3PY 0.00263 -0.00001 0.00360 -0.00076 0.00002 84 3PZ 0.00000 0.00697 -0.00001 0.00000 -0.01358 85 4XX -0.00034 0.00000 0.00052 0.00057 0.00000 86 4YY 0.00064 0.00000 -0.00119 -0.00101 0.00000 87 4ZZ -0.00030 0.00000 0.00139 0.00072 0.00000 88 4XY -0.00067 0.00000 0.00079 0.00136 0.00000 89 4XZ 0.00000 0.00196 0.00000 0.00000 -0.00375 90 4YZ 0.00000 0.00018 0.00000 0.00000 -0.00025 91 6 H 1S -0.00178 0.00524 0.01228 0.00373 -0.01022 92 2S -0.00198 0.01490 0.01872 0.00383 -0.02838 93 7 H 1S -0.00178 -0.00523 0.01230 0.00373 0.01021 94 2S -0.00198 -0.01490 0.01875 0.00384 0.02838 95 8 C 1S 0.00037 0.00000 0.01434 -0.00064 0.00000 96 2S -0.00006 -0.00001 -0.02992 -0.00130 0.00001 97 2PX -0.00648 -0.00002 -0.07837 0.01161 0.00003 98 2PY -0.00456 0.00000 0.00089 0.00823 0.00000 99 2PZ 0.00000 -0.00298 0.00003 0.00000 0.00640 100 3S -0.01405 0.00000 -0.06538 0.03335 0.00000 101 3PX -0.01187 0.00000 -0.05806 0.02658 0.00000 102 3PY 0.00263 -0.00001 -0.00360 -0.00076 0.00002 103 3PZ 0.00000 0.00697 0.00001 -0.00001 -0.01358 104 4XX 0.00034 0.00000 0.00052 -0.00057 0.00000 105 4YY -0.00064 0.00000 -0.00119 0.00101 0.00000 106 4ZZ 0.00030 0.00000 0.00139 -0.00072 0.00000 107 4XY -0.00067 0.00000 -0.00079 0.00136 0.00000 108 4XZ 0.00000 0.00196 0.00000 0.00000 -0.00375 109 4YZ 0.00000 -0.00018 0.00000 0.00000 0.00025 110 9 H 1S 0.00178 0.00524 0.01229 -0.00373 -0.01022 111 2S 0.00198 0.01490 0.01873 -0.00384 -0.02839 112 10 C 1S -0.00648 0.00000 -0.01431 0.01247 0.00001 113 2S 0.01583 0.00001 0.03198 -0.03015 -0.00002 114 2PX 0.02121 0.00002 0.07184 -0.04127 -0.00005 115 2PY -0.02174 -0.00001 -0.05251 0.04177 0.00003 116 2PZ -0.00001 0.03004 -0.00005 0.00002 -0.05809 117 3S 0.04931 0.00001 0.03068 -0.08410 -0.00002 118 3PX 0.01389 0.00002 0.00703 -0.01012 -0.00002 119 3PY -0.04230 -0.00001 -0.02764 0.07910 0.00002 120 3PZ -0.00001 0.02373 -0.00002 0.00001 -0.04359 121 4XX -0.00077 0.00000 -0.01346 0.00157 0.00001 122 4YY -0.00044 0.00000 0.01323 0.00184 0.00000 123 4ZZ -0.00045 0.00000 -0.00313 0.00057 0.00000 124 4XY 0.00021 0.00000 -0.00266 -0.00119 0.00000 125 4XZ 0.00000 -0.00034 0.00000 0.00000 0.00050 126 4YZ 0.00000 -0.00264 0.00000 0.00000 0.00516 127 11 O 1S -0.00358 0.00000 -0.00215 0.00728 0.00000 128 2S 0.00733 0.00000 0.00280 -0.01485 0.00000 129 2PX 0.01621 -0.00001 -0.03216 -0.03735 0.00002 130 2PY -0.00509 0.00000 -0.00987 0.01100 0.00000 131 2PZ 0.00000 -0.01229 0.00002 0.00001 0.02151 132 3S 0.02395 0.00000 0.01847 -0.05117 -0.00001 133 3PX 0.00520 -0.00001 -0.02788 -0.01447 0.00002 134 3PY -0.00573 0.00000 -0.00728 0.01356 0.00000 135 3PZ 0.00000 -0.01665 0.00002 0.00000 0.03025 136 4XX -0.00228 0.00000 -0.00253 0.00460 0.00000 137 4YY 0.00082 0.00000 0.00051 -0.00217 0.00000 138 4ZZ -0.00068 0.00000 -0.00120 0.00057 0.00000 139 4XY 0.00037 0.00000 -0.00035 -0.00046 0.00000 140 4XZ 0.00000 -0.00046 0.00000 0.00000 0.00099 141 4YZ 0.00000 0.00001 0.00000 0.00000 0.00011 142 12 H 1S 0.00178 -0.00524 0.01229 -0.00373 0.01021 143 2S 0.00198 -0.01489 0.01875 -0.00384 0.02837 61 62 63 64 65 61 10PX 0.11350 62 10PY 0.00000 0.51132 63 10PZ 0.00015 0.00000 0.54320 64 11XX 0.02720 0.00000 -0.00001 2.68980 65 11YY 0.02404 0.00000 -0.00001 -0.28722 2.68698 66 11ZZ 0.02358 0.00000 -0.00001 -0.28717 -0.28811 67 11XY 0.00000 0.00136 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00011 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.01730 0.00000 0.00000 0.23781 0.18559 71 12YY 0.01037 0.00000 0.00000 0.16479 0.23756 72 12ZZ 0.01451 0.00000 0.00000 0.16644 0.17857 73 12XY 0.00000 -0.01200 0.00000 0.00000 0.00000 74 12XZ 0.00001 0.00000 -0.00737 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00977 0.00281 0.00000 -0.00012 -0.00039 77 2S -0.02088 -0.00387 0.00000 0.00050 0.00097 78 2PX -0.06851 -0.02097 0.00003 0.00534 0.00347 79 2PY 0.00418 0.00812 -0.00001 -0.00013 0.00173 80 2PZ 0.00000 0.00000 0.00571 0.00000 0.00000 81 3S -0.04824 -0.04998 0.00007 0.00361 0.00557 82 3PX -0.04738 -0.03219 0.00005 0.00256 0.00278 83 3PY 0.00729 -0.00394 0.00002 -0.00113 0.00020 84 3PZ -0.00001 0.00000 -0.01421 0.00000 0.00000 85 4XX -0.00030 0.00040 0.00000 0.00049 0.00018 86 4YY -0.00008 -0.00041 0.00000 -0.00013 0.00007 87 4ZZ 0.00139 0.00081 0.00000 0.00018 0.00011 88 4XY -0.00022 0.00158 0.00000 0.00026 -0.00004 89 4XZ 0.00000 0.00000 -0.00347 0.00000 0.00000 90 4YZ 0.00000 0.00000 -0.00039 0.00000 0.00000 91 6 H 1S 0.00986 0.00443 -0.00940 -0.00109 -0.00120 92 2S 0.01361 0.00708 -0.02715 -0.00024 -0.00080 93 7 H 1S 0.00987 0.00443 0.00939 -0.00110 -0.00120 94 2S 0.01363 0.00709 0.02715 -0.00024 -0.00080 95 8 C 1S 0.00978 -0.00281 0.00000 -0.00012 -0.00039 96 2S -0.02088 0.00387 0.00001 0.00050 0.00097 97 2PX -0.06851 0.02097 0.00003 0.00534 0.00347 98 2PY -0.00418 0.00813 0.00000 0.00013 -0.00173 99 2PZ 0.00003 0.00000 0.00571 0.00000 0.00000 100 3S -0.04824 0.04998 -0.00001 0.00361 0.00557 101 3PX -0.04738 0.03219 0.00000 0.00256 0.00278 102 3PY -0.00729 -0.00394 0.00002 0.00113 -0.00020 103 3PZ 0.00001 -0.00001 -0.01421 0.00000 0.00000 104 4XX -0.00030 -0.00040 0.00000 0.00049 0.00018 105 4YY -0.00008 0.00041 0.00000 -0.00013 0.00007 106 4ZZ 0.00139 -0.00081 0.00000 0.00018 0.00011 107 4XY 0.00022 0.00158 0.00000 -0.00026 0.00004 108 4XZ 0.00000 0.00000 -0.00347 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00039 0.00000 0.00000 110 9 H 1S 0.00986 -0.00443 -0.00940 -0.00109 -0.00120 111 2S 0.01361 -0.00709 -0.02716 -0.00024 -0.00080 112 10 C 1S -0.00703 0.01196 0.00000 -0.00077 0.00075 113 2S 0.01505 -0.02934 -0.00001 -0.00016 -0.00425 114 2PX 0.05021 -0.04400 -0.00004 -0.00564 -0.00706 115 2PY -0.01630 0.03939 0.00001 -0.00066 0.00389 116 2PZ -0.00004 0.00002 -0.05234 0.00000 0.00000 117 3S 0.00697 -0.06662 -0.00001 0.01099 0.00344 118 3PX -0.00565 -0.00156 -0.00002 0.01227 0.00827 119 3PY -0.00287 0.05957 0.00001 0.00399 0.00850 120 3PZ -0.00001 0.00001 -0.03623 0.00000 0.00000 121 4XX -0.00954 0.00288 0.00000 0.00119 0.00103 122 4YY 0.00966 0.00004 0.00000 -0.00034 0.00058 123 4ZZ -0.00189 0.00087 0.00000 -0.00014 -0.00039 124 4XY -0.00546 0.00245 0.00000 -0.00017 -0.00098 125 4XZ 0.00000 0.00000 -0.00013 0.00000 0.00000 126 4YZ 0.00001 0.00000 0.00740 0.00000 0.00000 127 11 O 1S 0.00362 0.00231 0.00000 0.00025 0.00077 128 2S -0.00704 -0.00408 0.00000 0.00027 -0.00111 129 2PX -0.06817 0.00734 0.00004 0.00232 -0.00757 130 2PY -0.00301 -0.00238 0.00000 -0.00153 0.00321 131 2PZ 0.00003 0.00000 0.04039 0.00000 0.00000 132 3S -0.00775 -0.03103 0.00000 -0.00785 -0.00927 133 3PX -0.04780 0.01409 0.00003 0.00465 -0.00144 134 3PY 0.00006 0.00243 0.00000 0.00110 0.00426 135 3PZ 0.00003 -0.00001 0.04186 0.00000 0.00000 136 4XX 0.00016 0.00273 0.00000 0.00075 0.00111 137 4YY 0.00044 -0.00128 0.00000 0.00005 -0.00055 138 4ZZ -0.00045 0.00047 0.00000 -0.00028 -0.00026 139 4XY 0.00161 -0.00146 0.00000 -0.00065 -0.00051 140 4XZ 0.00000 0.00000 0.00038 0.00000 0.00000 141 4YZ 0.00000 0.00000 -0.00072 0.00000 0.00000 142 12 H 1S 0.00987 -0.00443 0.00939 -0.00110 -0.00120 143 2S 0.01363 -0.00708 0.02714 -0.00024 -0.00080 66 67 68 69 70 66 11ZZ 2.68665 67 11XY 0.00000 1.98256 68 11XZ 0.00000 0.00000 1.98323 69 11YZ 0.00000 0.00000 0.00000 1.98329 70 12XX 0.18686 0.00000 0.00000 0.00000 0.07538 71 12YY 0.17745 0.00000 0.00000 0.00000 0.05524 72 12ZZ 0.24101 0.00000 0.00000 0.00000 0.05719 73 12XY 0.00000 0.04316 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.04152 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.04082 0.00000 76 5 C 1S -0.00059 -0.00011 0.00000 0.00000 -0.00138 77 2S 0.00068 0.00168 0.00000 0.00000 0.00283 78 2PX 0.00428 0.00243 0.00000 0.00000 0.00457 79 2PY 0.00084 -0.00044 0.00000 0.00000 0.00675 80 2PZ 0.00000 0.00000 -0.00125 -0.00003 0.00000 81 3S 0.01108 -0.01023 0.00000 0.00001 0.00548 82 3PX 0.00542 -0.00313 0.00000 0.00000 0.00358 83 3PY -0.00093 -0.00076 0.00000 0.00000 0.00376 84 3PZ 0.00000 0.00000 0.00030 -0.00125 0.00000 85 4XX 0.00028 -0.00011 0.00000 0.00000 -0.00015 86 4YY -0.00011 0.00012 0.00000 0.00000 0.00056 87 4ZZ -0.00001 0.00015 0.00000 0.00000 -0.00020 88 4XY -0.00003 -0.00017 0.00000 0.00000 -0.00040 89 4XZ 0.00000 0.00000 0.00031 0.00004 0.00000 90 4YZ 0.00000 0.00000 0.00007 0.00001 0.00000 91 6 H 1S -0.00113 -0.00036 0.00107 0.00002 -0.00265 92 2S -0.00088 -0.00073 0.00173 -0.00024 -0.00276 93 7 H 1S -0.00113 -0.00036 -0.00107 -0.00002 -0.00265 94 2S -0.00088 -0.00073 -0.00173 0.00024 -0.00275 95 8 C 1S -0.00059 0.00011 0.00000 0.00000 -0.00138 96 2S 0.00068 -0.00168 0.00000 0.00000 0.00283 97 2PX 0.00428 -0.00243 0.00000 0.00000 0.00457 98 2PY -0.00084 -0.00044 0.00000 0.00000 -0.00675 99 2PZ 0.00000 0.00000 -0.00125 0.00003 0.00000 100 3S 0.01108 0.01023 0.00000 -0.00001 0.00548 101 3PX 0.00542 0.00313 0.00000 0.00000 0.00358 102 3PY 0.00093 -0.00076 0.00000 0.00000 -0.00376 103 3PZ 0.00000 0.00000 0.00030 0.00125 0.00000 104 4XX 0.00028 0.00011 0.00000 0.00000 -0.00015 105 4YY -0.00011 -0.00012 0.00000 0.00000 0.00056 106 4ZZ -0.00001 -0.00015 0.00000 0.00000 -0.00020 107 4XY 0.00003 -0.00017 0.00000 0.00000 0.00040 108 4XZ 0.00000 0.00000 0.00031 -0.00004 0.00000 109 4YZ 0.00000 0.00000 -0.00007 0.00001 0.00000 110 9 H 1S -0.00113 0.00036 0.00107 -0.00002 -0.00265 111 2S -0.00088 0.00073 0.00173 0.00024 -0.00276 112 10 C 1S 0.00054 -0.00093 0.00000 0.00000 0.00279 113 2S -0.00400 0.00258 0.00000 0.00000 -0.00733 114 2PX -0.00633 0.00491 0.00000 0.00000 -0.01247 115 2PY 0.00306 -0.00431 0.00000 0.00000 0.01272 116 2PZ 0.00000 0.00000 0.00441 -0.00084 0.00000 117 3S 0.00329 -0.00468 0.00000 0.00000 -0.00971 118 3PX 0.01464 0.00945 0.00000 -0.00001 -0.00474 119 3PY 0.00965 0.00535 0.00000 0.00000 0.01297 120 3PZ 0.00000 0.00000 0.00062 -0.00143 0.00000 121 4XX 0.00113 -0.00028 0.00000 0.00000 0.00106 122 4YY 0.00036 -0.00017 0.00000 0.00000 -0.00039 123 4ZZ -0.00055 -0.00026 0.00000 0.00000 0.00030 124 4XY -0.00076 -0.00036 0.00000 0.00000 -0.00187 125 4XZ 0.00000 0.00000 0.00022 -0.00002 0.00000 126 4YZ 0.00000 0.00000 -0.00094 -0.00009 0.00000 127 11 O 1S 0.00040 0.00006 0.00000 0.00000 0.00146 128 2S -0.00044 0.00073 0.00000 0.00000 -0.00276 129 2PX -0.00218 0.00065 0.00000 0.00000 -0.02597 130 2PY 0.00145 0.00093 0.00000 0.00000 0.00981 131 2PZ 0.00000 0.00000 -0.00565 -0.00144 0.00002 132 3S -0.00999 -0.00526 0.00000 0.00000 -0.00957 133 3PX 0.00234 -0.00046 0.00000 0.00000 -0.01489 134 3PY 0.00326 0.00207 0.00000 0.00000 0.00749 135 3PZ 0.00000 0.00000 -0.00426 -0.00071 0.00001 136 4XX 0.00072 0.00024 0.00000 0.00000 0.00153 137 4YY -0.00056 0.00017 0.00000 0.00000 -0.00067 138 4ZZ -0.00063 0.00010 0.00000 0.00000 0.00015 139 4XY -0.00062 0.00013 0.00000 0.00000 0.00094 140 4XZ 0.00000 0.00000 0.00008 0.00002 0.00000 141 4YZ 0.00000 0.00000 0.00009 0.00005 0.00000 142 12 H 1S -0.00113 0.00036 -0.00107 0.00002 -0.00264 143 2S -0.00088 0.00073 -0.00173 -0.00024 -0.00275 71 72 73 74 75 71 12YY 0.05464 72 12ZZ 0.05431 0.05770 73 12XY 0.00000 0.00000 0.00234 74 12XZ 0.00000 0.00000 0.00000 0.00423 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00094 76 5 C 1S -0.00006 0.00023 0.00027 0.00000 0.00000 77 2S -0.00034 -0.00128 -0.00026 0.00000 0.00000 78 2PX 0.00100 -0.00163 -0.00471 0.00000 0.00000 79 2PY 0.00102 0.00385 0.00032 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00340 0.00070 81 3S 0.00020 -0.00310 0.00156 0.00000 0.00000 82 3PX -0.00002 -0.00273 -0.00220 0.00000 0.00000 83 3PY 0.00037 0.00236 0.00101 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00050 0.00062 85 4XX 0.00015 0.00014 -0.00012 0.00000 0.00000 86 4YY 0.00003 0.00021 -0.00003 0.00000 0.00000 87 4ZZ -0.00003 -0.00014 0.00020 0.00000 0.00000 88 4XY -0.00010 -0.00031 0.00039 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00053 -0.00012 90 4YZ 0.00000 0.00000 0.00000 -0.00015 -0.00003 91 6 H 1S -0.00075 -0.00140 0.00154 -0.00236 -0.00058 92 2S -0.00046 -0.00065 0.00131 -0.00388 -0.00052 93 7 H 1S -0.00075 -0.00141 0.00154 0.00236 0.00058 94 2S -0.00046 -0.00065 0.00131 0.00388 0.00052 95 8 C 1S -0.00006 0.00023 -0.00027 0.00000 0.00000 96 2S -0.00034 -0.00128 0.00026 0.00000 0.00000 97 2PX 0.00100 -0.00163 0.00471 0.00000 0.00000 98 2PY -0.00102 -0.00385 0.00032 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00340 -0.00070 100 3S 0.00020 -0.00310 -0.00156 -0.00001 0.00000 101 3PX -0.00002 -0.00273 0.00220 0.00000 0.00000 102 3PY -0.00037 -0.00236 0.00101 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00050 -0.00062 104 4XX 0.00015 0.00014 0.00012 0.00000 0.00000 105 4YY 0.00003 0.00021 0.00003 0.00000 0.00000 106 4ZZ -0.00003 -0.00014 -0.00020 0.00000 0.00000 107 4XY 0.00010 0.00031 0.00039 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 -0.00053 0.00012 109 4YZ 0.00000 0.00000 0.00000 0.00015 -0.00003 110 9 H 1S -0.00075 -0.00140 -0.00154 -0.00236 0.00058 111 2S -0.00046 -0.00065 -0.00131 -0.00388 0.00052 112 10 C 1S -0.00168 -0.00123 0.00048 0.00000 0.00000 113 2S 0.00235 0.00144 -0.00110 0.00000 0.00000 114 2PX -0.00173 -0.00580 -0.01049 0.00000 0.00001 115 2PY 0.00321 0.00659 0.00755 0.00000 0.00000 116 2PZ 0.00000 0.00001 0.00001 -0.00805 0.00358 117 3S 0.00399 0.00163 0.00198 0.00000 0.00000 118 3PX 0.00229 -0.00195 -0.00253 0.00000 0.00000 119 3PY 0.00226 0.00579 -0.00022 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00239 0.00205 121 4XX -0.00014 -0.00110 -0.00042 0.00000 0.00000 122 4YY 0.00024 0.00108 0.00012 0.00000 0.00000 123 4ZZ -0.00026 -0.00023 0.00019 0.00000 0.00000 124 4XY -0.00027 -0.00126 0.00045 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 -0.00077 0.00015 126 4YZ 0.00000 0.00000 0.00000 0.00226 0.00024 127 11 O 1S 0.00176 0.00298 0.00058 0.00000 0.00000 128 2S -0.00313 -0.00559 -0.00139 0.00000 0.00000 129 2PX -0.00732 -0.02750 -0.00876 0.00000 0.00001 130 2PY -0.00375 0.00185 -0.00033 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.01096 0.00504 132 3S -0.00785 -0.01165 -0.00200 0.00000 0.00000 133 3PX -0.00356 -0.01673 -0.00508 0.00000 0.00000 134 3PY -0.00113 0.00270 -0.00019 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00888 0.00313 136 4XX 0.00042 0.00109 0.00035 0.00000 0.00000 137 4YY 0.00018 -0.00024 -0.00020 0.00000 0.00000 138 4ZZ -0.00013 -0.00008 0.00000 0.00000 0.00000 139 4XY 0.00018 0.00096 0.00056 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 -0.00020 -0.00012 141 4YZ 0.00000 0.00000 0.00000 -0.00022 -0.00031 142 12 H 1S -0.00075 -0.00140 -0.00154 0.00236 -0.00058 143 2S -0.00046 -0.00065 -0.00131 0.00388 -0.00052 76 77 78 79 80 76 5 C 1S 2.05157 77 2S -0.05272 0.30291 78 2PX 0.00312 -0.00928 0.39237 79 2PY 0.00337 -0.00161 0.01371 0.39205 80 2PZ 0.00000 0.00000 -0.00001 -0.00001 0.41834 81 3S -0.20542 0.30674 0.07325 -0.02520 -0.00003 82 3PX -0.00788 0.00142 0.20358 -0.00269 -0.00001 83 3PY -0.00301 0.00433 0.01668 0.16626 -0.00001 84 3PZ 0.00000 0.00001 0.00001 -0.00001 0.21437 85 4XX -0.01634 -0.00437 0.01533 -0.00701 0.00000 86 4YY -0.01597 -0.00462 -0.00363 0.01602 0.00002 87 4ZZ -0.01882 0.00178 -0.01538 -0.01239 -0.00002 88 4XY -0.00204 0.00425 -0.01050 -0.00075 0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01486 90 4YZ 0.00000 0.00000 0.00001 0.00002 -0.01734 91 6 H 1S -0.05434 0.10593 -0.11894 -0.10042 -0.21737 92 2S -0.00635 0.02349 -0.09707 -0.07372 -0.16352 93 7 H 1S -0.05434 0.10593 -0.11898 -0.10056 0.21729 94 2S -0.00635 0.02348 -0.09712 -0.07382 0.16346 95 8 C 1S 0.01001 -0.02001 0.00080 -0.06356 -0.00002 96 2S -0.02001 0.03319 -0.00078 0.12977 0.00004 97 2PX 0.00080 -0.00078 0.01409 -0.01704 -0.00001 98 2PY 0.06356 -0.12977 0.01704 -0.32326 -0.00010 99 2PZ 0.00002 -0.00004 0.00000 -0.00009 0.00172 100 3S 0.01847 -0.00873 -0.02347 0.12144 0.00005 101 3PX 0.00192 0.00135 -0.00431 -0.01712 -0.00001 102 3PY 0.01018 -0.03271 0.03628 -0.14593 -0.00004 103 3PZ 0.00000 -0.00001 0.00001 -0.00004 -0.01542 104 4XX 0.00177 -0.00433 -0.00077 -0.00783 0.00000 105 4YY -0.00684 0.01164 -0.00020 0.00890 0.00001 106 4ZZ 0.00200 -0.00476 0.00040 -0.00767 -0.00001 107 4XY 0.00019 -0.00019 -0.01074 -0.00240 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00020 109 4YZ 0.00000 0.00001 0.00000 0.00001 -0.01187 110 9 H 1S 0.00762 -0.01903 0.01046 -0.02968 0.01910 111 2S 0.00715 -0.01622 0.01351 -0.04681 0.02960 112 10 C 1S -0.00305 0.00655 0.00734 0.01216 0.00000 113 2S 0.00702 -0.01408 -0.02190 -0.03096 0.00000 114 2PX -0.00794 0.02030 0.01869 0.03702 0.00000 115 2PY -0.00627 0.01632 0.01631 0.02030 0.00000 116 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.01379 117 3S 0.00730 -0.02003 -0.04614 -0.06208 0.00000 118 3PX 0.00149 0.00228 0.01074 0.00033 -0.00001 119 3PY -0.00241 0.00391 -0.00256 -0.00484 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00721 121 4XX 0.00025 -0.00046 0.00151 -0.00340 0.00000 122 4YY -0.00081 0.00148 -0.00151 0.00763 0.00000 123 4ZZ -0.00001 -0.00006 -0.00063 -0.00155 0.00000 124 4XY -0.00123 0.00307 0.00183 0.00933 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00073 127 11 O 1S 0.00062 -0.00131 -0.00063 -0.00585 0.00000 128 2S -0.00195 0.00359 -0.00093 0.01280 0.00000 129 2PX 0.01161 -0.01728 -0.00679 -0.04605 -0.00001 130 2PY 0.00108 -0.01012 -0.00235 -0.01838 0.00000 131 2PZ -0.00001 0.00001 0.00001 0.00003 0.01184 132 3S -0.00023 0.00167 0.01140 0.03384 0.00001 133 3PX 0.00785 -0.01290 -0.00885 -0.03669 -0.00001 134 3PY -0.00032 -0.00453 -0.00292 -0.01594 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00002 0.01033 136 4XX -0.00021 -0.00005 -0.00067 -0.00125 0.00000 137 4YY 0.00000 0.00017 -0.00054 -0.00088 0.00000 138 4ZZ -0.00019 -0.00007 -0.00104 -0.00076 0.00000 139 4XY -0.00018 0.00043 0.00003 0.00098 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00006 141 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 142 12 H 1S 0.00762 -0.01902 0.01045 -0.02967 -0.01913 143 2S 0.00715 -0.01622 0.01348 -0.04680 -0.02964 81 82 83 84 85 81 3S 0.42604 82 3PX 0.07191 0.11738 83 3PY 0.01373 0.00708 0.07926 84 3PZ 0.00000 0.00000 -0.00001 0.11433 85 4XX -0.00179 0.00692 -0.00235 0.00000 0.00115 86 4YY -0.00680 -0.00228 0.00576 0.00001 -0.00031 87 4ZZ 0.00182 -0.00722 -0.00551 -0.00001 -0.00028 88 4XY 0.00295 -0.00510 -0.00114 0.00000 -0.00052 89 4XZ 0.00000 0.00000 0.00000 -0.00773 0.00000 90 4YZ 0.00000 0.00000 0.00001 -0.00913 0.00000 91 6 H 1S 0.09288 -0.05681 -0.04451 -0.11221 -0.00392 92 2S 0.00224 -0.04976 -0.03561 -0.08251 -0.00257 93 7 H 1S 0.09284 -0.05684 -0.04458 0.11217 -0.00392 94 2S 0.00221 -0.04979 -0.03565 0.08247 -0.00257 95 8 C 1S 0.01847 0.00192 -0.01018 0.00000 0.00177 96 2S -0.00873 0.00135 0.03271 0.00001 -0.00433 97 2PX -0.02347 -0.00431 -0.03628 -0.00002 -0.00077 98 2PY -0.12144 0.01712 -0.14593 -0.00004 0.00783 99 2PZ -0.00003 0.00001 -0.00003 -0.01542 0.00000 100 3S -0.12403 -0.02645 0.00472 0.00000 -0.00445 101 3PX -0.02645 -0.01025 -0.02721 -0.00001 -0.00070 102 3PY -0.00472 0.02721 -0.05998 -0.00002 0.00424 103 3PZ -0.00001 0.00000 -0.00001 -0.01380 0.00000 104 4XX -0.00445 -0.00070 -0.00424 0.00000 0.00013 105 4YY 0.01309 -0.00014 0.00508 0.00001 -0.00023 106 4ZZ -0.00422 0.00094 -0.00282 -0.00001 0.00024 107 4XY -0.00206 -0.00609 -0.00143 0.00000 -0.00039 108 4XZ 0.00000 0.00000 0.00000 0.00109 0.00000 109 4YZ 0.00001 0.00000 0.00000 -0.00688 0.00000 110 9 H 1S -0.02376 0.01158 -0.01448 0.01920 0.00104 111 2S -0.00467 0.01305 -0.01495 0.02506 0.00172 112 10 C 1S -0.00359 0.00106 0.00898 -0.00001 0.00052 113 2S -0.01198 -0.01111 -0.02520 0.00001 -0.00123 114 2PX 0.04769 0.02027 0.03784 0.00001 0.00086 115 2PY 0.03967 0.00190 0.02948 0.00002 0.00133 116 2PZ -0.00003 -0.00002 -0.00002 -0.00066 0.00000 117 3S -0.02509 -0.02159 -0.04262 0.00000 -0.00196 118 3PX -0.02228 0.00275 -0.00911 -0.00001 0.00047 119 3PY 0.00529 -0.00393 0.00462 0.00000 0.00064 120 3PZ 0.00001 -0.00001 0.00000 -0.00039 0.00000 121 4XX -0.00614 0.00115 -0.00535 0.00000 -0.00012 122 4YY 0.00502 -0.00141 0.00712 0.00000 0.00013 123 4ZZ -0.00094 -0.00029 -0.00078 0.00000 0.00001 124 4XY -0.00423 -0.00117 0.00067 0.00000 -0.00016 125 4XZ 0.00000 0.00000 0.00000 0.00102 0.00000 126 4YZ 0.00001 0.00000 0.00001 -0.00157 0.00000 127 11 O 1S -0.00328 0.00038 -0.00439 0.00000 0.00001 128 2S 0.00982 -0.00289 0.01136 0.00000 -0.00013 129 2PX -0.13777 -0.01424 -0.07737 -0.00003 -0.00022 130 2PY 0.01507 0.00835 -0.00214 -0.00002 -0.00055 131 2PZ 0.00009 0.00002 0.00007 -0.00440 0.00000 132 3S 0.00868 0.00585 0.01863 0.00000 -0.00029 133 3PX -0.09467 -0.01308 -0.05436 -0.00002 -0.00009 134 3PY 0.01717 0.00496 -0.00048 -0.00001 -0.00032 135 3PZ 0.00007 0.00002 0.00005 -0.00342 0.00000 136 4XX 0.00222 -0.00017 0.00043 0.00000 -0.00001 137 4YY -0.00162 -0.00062 -0.00095 0.00000 0.00003 138 4ZZ -0.00093 -0.00057 -0.00061 0.00000 -0.00002 139 4XY 0.00475 0.00021 0.00228 0.00000 -0.00001 140 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00015 0.00000 142 12 H 1S -0.02375 0.01158 -0.01447 -0.01922 0.00104 143 2S -0.00466 0.01305 -0.01493 -0.02508 0.00172 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00025 0.00117 88 4XY -0.00003 0.00049 0.00083 89 4XZ 0.00000 0.00000 0.00000 0.00080 90 4YZ 0.00000 0.00000 0.00000 0.00060 0.00107 91 6 H 1S -0.00422 0.00840 0.00513 0.00821 0.00954 92 2S -0.00230 0.00600 0.00355 0.00667 0.00772 93 7 H 1S -0.00421 0.00839 0.00513 -0.00821 -0.00955 94 2S -0.00229 0.00599 0.00356 -0.00667 -0.00772 95 8 C 1S -0.00684 0.00200 -0.00019 0.00000 0.00000 96 2S 0.01164 -0.00476 0.00019 0.00000 0.00001 97 2PX -0.00020 0.00040 0.01074 0.00000 0.00000 98 2PY -0.00890 0.00767 -0.00240 0.00000 -0.00001 99 2PZ -0.00001 0.00001 0.00000 0.00020 0.01187 100 3S 0.01309 -0.00422 0.00206 0.00000 0.00000 101 3PX -0.00014 0.00094 0.00609 0.00000 0.00000 102 3PY -0.00508 0.00282 -0.00143 0.00000 0.00000 103 3PZ -0.00001 0.00001 0.00000 0.00109 0.00688 104 4XX -0.00023 0.00024 0.00039 0.00000 0.00000 105 4YY 0.00002 -0.00012 0.00004 0.00000 0.00000 106 4ZZ -0.00012 0.00016 -0.00052 0.00000 0.00000 107 4XY -0.00004 0.00052 0.00051 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00006 -0.00042 109 4YZ 0.00000 0.00000 0.00000 0.00042 0.00098 110 9 H 1S 0.00177 -0.00027 -0.00380 -0.00071 -0.00696 111 2S -0.00105 0.00049 -0.00316 -0.00070 -0.00574 112 10 C 1S -0.00048 -0.00074 -0.00175 0.00000 0.00000 113 2S 0.00104 0.00188 0.00396 0.00000 0.00000 114 2PX -0.00232 -0.00088 -0.00846 0.00000 0.00000 115 2PY -0.00110 0.00019 -0.00380 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00170 0.00199 117 3S -0.00009 0.00384 0.00426 0.00000 0.00000 118 3PX 0.00008 -0.00029 -0.00115 0.00000 0.00000 119 3PY -0.00037 0.00004 -0.00134 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00054 0.00044 121 4XX 0.00031 0.00005 0.00021 0.00000 0.00000 122 4YY -0.00008 -0.00025 -0.00032 0.00000 0.00000 123 4ZZ -0.00009 0.00005 -0.00004 0.00000 0.00000 124 4XY 0.00044 -0.00023 0.00052 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00007 -0.00037 126 4YZ 0.00000 0.00000 0.00000 -0.00042 -0.00026 127 11 O 1S -0.00005 0.00020 0.00008 0.00000 0.00000 128 2S 0.00019 -0.00018 -0.00054 0.00000 0.00000 129 2PX 0.00046 0.00189 0.00502 0.00000 0.00000 130 2PY 0.00032 -0.00115 0.00138 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00235 -0.00277 132 3S 0.00069 -0.00172 0.00083 0.00000 0.00000 133 3PX 0.00023 0.00168 0.00365 0.00000 0.00000 134 3PY -0.00005 -0.00033 0.00010 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00192 -0.00220 136 4XX 0.00000 0.00003 -0.00006 0.00000 0.00000 137 4YY -0.00006 0.00016 -0.00016 0.00000 0.00000 138 4ZZ 0.00002 0.00004 0.00000 0.00000 0.00000 139 4XY 0.00000 -0.00002 -0.00008 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00006 0.00008 142 12 H 1S 0.00177 -0.00026 -0.00380 0.00071 0.00697 143 2S -0.00106 0.00049 -0.00316 0.00070 0.00575 91 92 93 94 95 91 6 H 1S 0.21050 92 2S 0.14244 0.11055 93 7 H 1S -0.01891 -0.03352 0.21050 94 2S -0.03352 -0.03111 0.14245 0.11057 95 8 C 1S 0.00762 0.00715 0.00762 0.00715 2.05157 96 2S -0.01903 -0.01622 -0.01902 -0.01622 -0.05272 97 2PX 0.01045 0.01349 0.01045 0.01350 0.00312 98 2PY 0.02967 0.04680 0.02968 0.04681 -0.00337 99 2PZ 0.01912 0.02964 -0.01911 -0.02960 0.00000 100 3S -0.02376 -0.00467 -0.02375 -0.00466 -0.20542 101 3PX 0.01158 0.01305 0.01157 0.01305 -0.00788 102 3PY 0.01448 0.01493 0.01448 0.01494 0.00301 103 3PZ 0.01921 0.02508 -0.01921 -0.02507 0.00000 104 4XX 0.00104 0.00172 0.00104 0.00172 -0.01634 105 4YY 0.00177 -0.00105 0.00177 -0.00105 -0.01597 106 4ZZ -0.00026 0.00049 -0.00027 0.00048 -0.01882 107 4XY 0.00380 0.00316 0.00380 0.00316 0.00204 108 4XZ -0.00071 -0.00070 0.00071 0.00070 0.00000 109 4YZ 0.00696 0.00574 -0.00696 -0.00574 0.00000 110 9 H 1S -0.02504 -0.02262 0.01534 0.02209 -0.05434 111 2S -0.02262 -0.01835 0.02209 0.02057 -0.00635 112 10 C 1S -0.00442 -0.00526 -0.00443 -0.00526 0.01223 113 2S 0.01241 0.01290 0.01243 0.01291 -0.02417 114 2PX -0.01599 -0.02177 -0.01602 -0.02182 0.05547 115 2PY -0.00726 -0.00964 -0.00727 -0.00966 0.01327 116 2PZ 0.00975 0.01402 -0.00974 -0.01401 -0.00001 117 3S 0.02495 0.02349 0.02498 0.02351 0.00114 118 3PX -0.00304 -0.00130 -0.00305 -0.00131 -0.01210 119 3PY 0.00188 -0.00067 0.00187 -0.00067 0.00327 120 3PZ 0.00349 0.00411 -0.00349 -0.00412 0.00000 121 4XX 0.00053 0.00101 0.00053 0.00102 -0.00772 122 4YY -0.00128 -0.00166 -0.00128 -0.00167 0.00369 123 4ZZ 0.00050 0.00039 0.00049 0.00039 0.00066 124 4XY -0.00115 -0.00037 -0.00115 -0.00037 -0.00511 125 4XZ -0.00058 -0.00054 0.00057 0.00054 0.00000 126 4YZ -0.00146 -0.00371 0.00146 0.00371 0.00000 127 11 O 1S 0.00116 0.00097 0.00116 0.00097 -0.00212 128 2S -0.00193 -0.00193 -0.00194 -0.00193 0.00468 129 2PX 0.01242 0.02577 0.01245 0.02582 -0.03056 130 2PY 0.00312 0.00045 0.00312 0.00047 -0.00106 131 2PZ -0.01486 -0.02978 0.01484 0.02976 0.00001 132 3S -0.00979 -0.00623 -0.00979 -0.00622 0.00385 133 3PX 0.01077 0.01969 0.01079 0.01973 -0.02096 134 3PY 0.00334 0.00000 0.00334 0.00001 0.00147 135 3PZ -0.01188 -0.02332 0.01187 0.02330 0.00001 136 4XX 0.00042 -0.00001 0.00042 -0.00001 -0.00031 137 4YY 0.00025 0.00030 0.00024 0.00030 0.00054 138 4ZZ 0.00044 0.00033 0.00044 0.00033 -0.00059 139 4XY -0.00020 -0.00060 -0.00020 -0.00061 0.00032 140 4XZ 0.00006 0.00032 -0.00006 -0.00032 0.00000 141 4YZ 0.00042 0.00094 -0.00042 -0.00094 0.00000 142 12 H 1S 0.01536 0.02212 -0.02504 -0.02262 -0.05434 143 2S 0.02212 0.02061 -0.02262 -0.01835 -0.00635 96 97 98 99 100 96 2S 0.30291 97 2PX -0.00928 0.39237 98 2PY 0.00161 -0.01371 0.39205 99 2PZ 0.00000 0.00000 -0.00001 0.41834 100 3S 0.30674 0.07325 0.02520 -0.00003 0.42604 101 3PX 0.00142 0.20358 0.00269 0.00000 0.07191 102 3PY -0.00433 -0.01668 0.16626 -0.00001 -0.01373 103 3PZ 0.00000 0.00000 -0.00001 0.21437 -0.00003 104 4XX -0.00437 0.01533 0.00701 -0.00001 -0.00179 105 4YY -0.00462 -0.00363 -0.01602 -0.00001 -0.00680 106 4ZZ 0.00178 -0.01538 0.01239 0.00003 0.00182 107 4XY -0.00425 0.01050 -0.00075 0.00001 -0.00295 108 4XZ 0.00000 -0.00001 0.00001 -0.01486 0.00000 109 4YZ 0.00000 0.00001 -0.00001 0.01734 0.00000 110 9 H 1S 0.10593 -0.11904 0.10056 -0.21726 0.09287 111 2S 0.02349 -0.09716 0.07382 -0.16343 0.00224 112 10 C 1S -0.02398 -0.07359 -0.02164 0.00002 0.00925 113 2S 0.04167 0.16198 0.04606 -0.00004 0.00587 114 2PX -0.10400 -0.28767 -0.08422 0.00009 -0.16361 115 2PY -0.02393 -0.07677 -0.00946 0.00002 -0.05616 116 2PZ 0.00003 0.00009 0.00002 0.04292 0.00006 117 3S 0.02012 0.14881 0.06553 -0.00003 0.02621 118 3PX 0.00547 -0.03140 -0.00005 0.00000 0.05063 119 3PY -0.01083 -0.03197 0.00166 0.00000 -0.02216 120 3PZ 0.00000 0.00001 0.00000 0.00280 -0.00001 121 4XX 0.01293 0.00798 0.00855 -0.00001 0.02595 122 4YY -0.00779 -0.01548 -0.01078 0.00000 -0.01988 123 4ZZ -0.00198 -0.00291 0.00052 0.00001 0.00210 124 4XY 0.00917 0.01776 -0.00646 -0.00001 0.02220 125 4XZ 0.00000 -0.00001 0.00000 -0.01351 0.00000 126 4YZ 0.00000 -0.00001 0.00000 -0.00425 -0.00001 127 11 O 1S 0.00416 0.00660 0.00832 0.00000 0.00332 128 2S -0.00956 -0.01960 -0.01872 0.00001 -0.01598 129 2PX 0.05416 0.10648 0.05539 -0.00005 0.27762 130 2PY 0.00403 0.01330 0.00885 0.00000 -0.00866 131 2PZ -0.00001 -0.00005 -0.00001 -0.05014 -0.00010 132 3S -0.00375 -0.00882 -0.04085 0.00000 0.00099 133 3PX 0.03926 0.08397 0.04618 -0.00004 0.18776 134 3PY -0.00293 -0.00553 0.00895 0.00000 -0.02195 135 3PZ -0.00001 -0.00004 -0.00001 -0.03959 -0.00007 136 4XX 0.00021 0.00086 0.00171 0.00000 -0.00350 137 4YY -0.00097 -0.00250 0.00099 0.00000 -0.00033 138 4ZZ 0.00042 -0.00022 0.00066 0.00000 0.00180 139 4XY -0.00083 0.00129 -0.00056 0.00000 -0.00901 140 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00154 0.00000 142 12 H 1S 0.10592 -0.11889 0.10042 0.21741 0.09285 143 2S 0.02349 -0.09704 0.07372 0.16355 0.00222 101 102 103 104 105 101 3PX 0.11738 102 3PY -0.00708 0.07926 103 3PZ 0.00000 -0.00001 0.11433 104 4XX 0.00692 0.00235 -0.00001 0.00115 105 4YY -0.00228 -0.00576 -0.00001 -0.00031 0.00115 106 4ZZ -0.00722 0.00551 0.00002 -0.00028 -0.00025 107 4XY 0.00510 -0.00114 0.00000 0.00052 0.00003 108 4XZ -0.00001 0.00000 -0.00773 0.00000 0.00000 109 4YZ 0.00000 -0.00001 0.00913 0.00000 0.00000 110 9 H 1S -0.05686 0.04459 -0.11216 -0.00391 -0.00421 111 2S -0.04980 0.03565 -0.08245 -0.00256 -0.00229 112 10 C 1S -0.01452 -0.00840 0.00001 -0.00690 0.00164 113 2S 0.04683 0.01302 -0.00002 0.01300 -0.00429 114 2PX -0.15759 -0.02952 0.00004 -0.01021 0.00683 115 2PY -0.04055 0.01480 0.00001 -0.00535 0.00601 116 2PZ 0.00005 0.00001 0.01068 0.00001 0.00000 117 3S 0.06058 0.02031 -0.00002 0.00936 -0.00501 118 3PX 0.00097 -0.00373 -0.00001 -0.00303 -0.00036 119 3PY -0.01585 0.00154 0.00001 -0.00156 0.00107 120 3PZ 0.00000 0.00000 -0.00618 0.00000 0.00000 121 4XX 0.00855 0.00210 -0.00001 -0.00009 -0.00071 122 4YY -0.01107 -0.00323 0.00000 -0.00031 0.00072 123 4ZZ 0.00078 0.00010 0.00000 -0.00047 0.00002 124 4XY 0.01279 -0.00314 -0.00001 0.00004 0.00008 125 4XZ 0.00000 0.00000 -0.00713 0.00000 0.00000 126 4YZ -0.00001 0.00000 -0.00560 0.00000 0.00000 127 11 O 1S -0.00062 0.00044 0.00000 -0.00026 -0.00069 128 2S -0.00288 0.00194 0.00000 0.00046 0.00174 129 2PX 0.12528 -0.00470 -0.00007 -0.00061 -0.00780 130 2PY 0.01439 0.00454 0.00002 0.00055 -0.00251 131 2PZ -0.00007 0.00004 -0.06538 0.00001 0.00000 132 3S 0.00963 -0.00743 0.00000 0.00031 0.00127 133 3PX 0.08911 0.00097 -0.00005 0.00032 -0.00540 134 3PY -0.00167 0.00636 0.00001 0.00022 -0.00102 135 3PZ -0.00005 0.00003 -0.04746 0.00000 0.00000 136 4XX -0.00073 0.00109 0.00000 0.00007 0.00003 137 4YY -0.00206 -0.00002 0.00000 0.00000 0.00007 138 4ZZ 0.00045 -0.00008 0.00000 -0.00009 -0.00006 139 4XY -0.00244 0.00084 0.00000 0.00029 0.00024 140 4XZ 0.00000 0.00000 0.00067 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00275 0.00000 0.00000 142 12 H 1S -0.05679 0.04451 0.11223 -0.00392 -0.00422 143 2S -0.04975 0.03560 0.08252 -0.00257 -0.00229 106 107 108 109 110 106 4ZZ 0.00117 107 4XY -0.00049 0.00083 108 4XZ 0.00000 0.00000 0.00080 109 4YZ 0.00000 0.00000 -0.00060 0.00107 110 9 H 1S 0.00839 -0.00514 0.00821 -0.00955 0.21050 111 2S 0.00598 -0.00356 0.00668 -0.00772 0.14244 112 10 C 1S 0.00226 -0.00371 0.00000 0.00000 0.00767 113 2S -0.00562 0.00765 0.00000 0.00000 -0.02188 114 2PX 0.00816 -0.00776 0.00001 0.00000 0.03022 115 2PY 0.00240 0.00480 0.00000 0.00000 0.00547 116 2PZ 0.00000 0.00000 0.00707 0.00345 -0.00827 117 3S -0.00388 0.00664 0.00000 0.00000 -0.02119 118 3PX 0.00226 -0.00281 0.00000 0.00000 0.01364 119 3PY 0.00096 -0.00028 0.00000 0.00000 0.00429 120 3PZ 0.00000 0.00000 0.00438 0.00109 0.00585 121 4XX 0.00027 -0.00039 0.00000 0.00000 0.00474 122 4YY 0.00004 -0.00017 0.00000 0.00000 -0.00110 123 4ZZ 0.00020 -0.00026 0.00000 0.00000 0.00029 124 4XY -0.00063 0.00046 0.00000 0.00000 -0.00335 125 4XZ 0.00000 0.00000 0.00081 -0.00053 0.00759 126 4YZ 0.00000 0.00000 0.00024 0.00000 0.00229 127 11 O 1S -0.00008 -0.00023 0.00000 0.00000 0.00130 128 2S 0.00045 0.00068 0.00000 0.00000 -0.00185 129 2PX 0.00134 -0.00521 0.00000 0.00000 0.01215 130 2PY -0.00059 -0.00497 0.00000 0.00000 0.00068 131 2PZ -0.00001 0.00000 0.00986 0.00038 0.03937 132 3S -0.00048 -0.00194 0.00000 0.00000 -0.00605 133 3PX 0.00061 -0.00232 0.00000 0.00000 0.00696 134 3PY 0.00017 -0.00239 0.00000 0.00000 0.00265 135 3PZ 0.00000 0.00000 0.00603 -0.00009 0.02819 136 4XX -0.00005 0.00020 0.00000 0.00000 -0.00013 137 4YY 0.00015 0.00025 0.00000 0.00000 0.00063 138 4ZZ 0.00005 -0.00008 0.00000 0.00000 0.00037 139 4XY -0.00021 0.00052 0.00000 0.00000 -0.00132 140 4XZ 0.00000 0.00000 -0.00021 -0.00008 -0.00017 141 4YZ 0.00000 0.00000 -0.00062 -0.00008 -0.00173 142 12 H 1S 0.00841 -0.00512 -0.00821 0.00954 -0.01891 143 2S 0.00600 -0.00355 -0.00667 0.00772 -0.03353 111 112 113 114 115 111 2S 0.11056 112 10 C 1S 0.01265 2.05281 113 2S -0.02796 -0.07369 0.36867 114 2PX 0.04709 0.01031 -0.02243 0.41779 115 2PY 0.00166 -0.00776 0.01311 0.03790 0.41296 116 2PZ 0.00272 0.00000 0.00001 -0.00003 -0.00001 117 3S -0.02535 -0.11145 0.21193 -0.06555 -0.00918 118 3PX 0.00629 0.03667 -0.05463 0.05680 -0.01922 119 3PY 0.00741 0.03934 -0.05536 -0.02199 0.00534 120 3PZ 0.00798 -0.00001 0.00002 0.00003 0.00000 121 4XX 0.00031 -0.01390 -0.00919 -0.00943 -0.01339 122 4YY 0.00197 -0.01508 -0.00351 0.01147 0.00258 123 4ZZ 0.00059 -0.00897 -0.02103 -0.00575 -0.00543 124 4XY -0.00600 -0.00230 0.00547 -0.00873 0.01989 125 4XZ 0.00625 0.00000 0.00000 0.00000 0.00000 126 4YZ -0.00043 0.00000 0.00000 0.00001 -0.00001 127 11 O 1S -0.00162 0.01363 -0.01578 -0.02091 -0.04525 128 2S 0.00438 -0.02381 0.02786 0.04599 0.10079 129 2PX -0.01643 0.03546 -0.07875 0.04662 -0.19670 130 2PY 0.01604 0.10355 -0.22734 -0.18541 -0.30859 131 2PZ 0.01912 -0.00001 0.00002 0.00008 0.00004 132 3S 0.00389 -0.01721 -0.03276 0.02421 0.00347 133 3PX -0.01354 0.01444 -0.03010 0.01849 -0.10145 134 3PY 0.01240 0.06013 -0.11849 -0.09561 -0.14968 135 3PZ 0.01225 0.00000 0.00001 0.00005 0.00002 136 4XX 0.00016 0.00302 -0.00252 -0.01011 0.00161 137 4YY -0.00037 -0.00717 0.01657 0.01579 0.01547 138 4ZZ 0.00024 0.00447 -0.00539 -0.00287 -0.00523 139 4XY -0.00063 -0.00535 0.01078 -0.00505 0.01482 140 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 141 4YZ -0.00110 0.00000 0.00000 0.00000 0.00000 142 12 H 1S -0.03352 0.00767 -0.02189 0.03022 0.00547 143 2S -0.03111 0.01265 -0.02795 0.04709 0.00168 116 117 118 119 120 116 2PZ 0.29545 117 3S 0.00002 0.17700 118 3PX 0.00004 -0.01653 0.05207 119 3PY 0.00000 -0.04602 -0.01488 0.03572 120 3PZ 0.15565 0.00001 0.00001 0.00000 0.08447 121 4XX 0.00001 0.00088 0.00810 -0.00181 0.00000 122 4YY 0.00000 -0.01093 -0.00630 0.00341 0.00000 123 4ZZ 0.00000 -0.00829 0.00305 0.00324 0.00000 124 4XY 0.00001 0.00705 0.00688 -0.00776 0.00000 125 4XZ 0.00934 0.00000 0.00000 0.00000 0.00538 126 4YZ 0.00957 0.00000 0.00000 0.00000 0.00702 127 11 O 1S 0.00001 0.02126 -0.00114 0.00348 0.00000 128 2S -0.00001 -0.06270 -0.00675 -0.02806 0.00000 129 2PX 0.00008 0.02100 0.16947 -0.08662 0.00000 130 2PY 0.00004 -0.15720 -0.03572 0.07040 0.00001 131 2PZ 0.32821 0.00000 0.00001 0.00002 0.19105 132 3S -0.00001 -0.11271 -0.00042 -0.03196 0.00000 133 3PX 0.00005 0.02799 0.10715 -0.05860 0.00000 134 3PY 0.00002 -0.08776 -0.02658 0.04288 0.00001 135 3PZ 0.19603 -0.00001 0.00000 0.00001 0.11609 136 4XX 0.00000 -0.00065 -0.00457 0.00460 0.00000 137 4YY 0.00000 0.01194 0.00301 -0.00462 0.00000 138 4ZZ 0.00000 -0.00170 0.00078 0.00161 0.00000 139 4XY 0.00000 0.00466 -0.00765 0.00180 0.00000 140 4XZ -0.00852 0.00000 0.00000 0.00000 -0.00482 141 4YZ -0.02155 0.00000 0.00000 0.00000 -0.01213 142 12 H 1S 0.00826 -0.02119 0.01362 0.00428 -0.00586 143 2S -0.00275 -0.02534 0.00628 0.00740 -0.00799 121 122 123 124 125 121 4XX 0.00330 122 4YY -0.00248 0.00353 123 4ZZ 0.00113 -0.00040 0.00161 124 4XY 0.00131 -0.00186 -0.00042 0.00515 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00024 127 11 O 1S 0.00357 -0.01051 0.00462 -0.00842 0.00000 128 2S -0.00884 0.01849 -0.01021 0.01620 0.00000 129 2PX 0.03896 -0.03077 0.00728 0.03325 -0.00001 130 2PY 0.00436 0.01480 0.01505 -0.02800 0.00000 131 2PZ -0.00001 0.00001 -0.00001 0.00000 0.01182 132 3S -0.00609 0.02333 -0.00752 0.01505 0.00000 133 3PX 0.02512 -0.02120 0.00360 0.02407 0.00000 134 3PY 0.00021 0.00993 0.00739 -0.01660 0.00000 135 3PZ 0.00000 0.00001 0.00000 0.00000 0.00718 136 4XX -0.00047 0.00021 0.00038 -0.00121 0.00000 137 4YY -0.00013 -0.00114 -0.00100 0.00132 0.00000 138 4ZZ 0.00041 -0.00027 0.00048 -0.00045 0.00000 139 4XY -0.00164 0.00083 -0.00069 -0.00051 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00026 141 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00077 142 12 H 1S 0.00473 -0.00110 0.00030 -0.00335 -0.00760 143 2S 0.00030 0.00197 0.00060 -0.00599 -0.00625 126 127 128 129 130 126 4YZ 0.00317 127 11 O 1S 0.00000 2.07862 128 2S 0.00000 -0.18247 0.50308 129 2PX 0.00000 -0.01619 0.03132 0.77623 130 2PY 0.00001 -0.04109 0.08605 -0.06892 0.62602 131 2PZ 0.03545 0.00000 -0.00001 -0.00005 0.00003 132 3S 0.00000 -0.24099 0.59204 0.10303 0.24515 133 3PX 0.00000 -0.01289 0.02282 0.50030 -0.07874 134 3PY 0.00000 -0.03454 0.06651 -0.07655 0.34416 135 3PZ 0.02424 0.00000 -0.00001 -0.00004 0.00003 136 4XX 0.00000 -0.01151 -0.01118 -0.02076 0.00824 137 4YY 0.00000 -0.01062 -0.01116 0.00641 -0.04178 138 4ZZ 0.00000 -0.01355 -0.00728 0.00185 0.00661 139 4XY 0.00000 0.00066 -0.00023 -0.03174 -0.00782 140 4XZ -0.00075 0.00000 0.00000 0.00000 0.00000 141 4YZ -0.00174 0.00000 0.00000 0.00000 0.00000 142 12 H 1S -0.00229 0.00130 -0.00185 0.01211 0.00067 143 2S 0.00043 -0.00162 0.00438 -0.01644 0.01601 131 132 133 134 135 131 2PZ 0.58887 132 3S -0.00002 0.75222 133 3PX -0.00004 0.05870 0.32631 134 3PY 0.00002 0.14914 -0.06769 0.19323 135 3PZ 0.37941 -0.00001 -0.00002 0.00002 0.24665 136 4XX 0.00000 -0.01371 -0.01346 0.00525 0.00000 137 4YY 0.00000 -0.02234 0.00614 -0.02309 0.00000 138 4ZZ 0.00001 -0.00665 0.00073 0.00331 0.00000 139 4XY 0.00000 -0.00588 -0.01942 -0.00263 0.00000 140 4XZ -0.01362 0.00000 0.00000 0.00000 -0.00865 141 4YZ -0.03343 0.00000 0.00000 0.00000 -0.02114 142 12 H 1S -0.03939 -0.00604 0.00694 0.00265 -0.02820 143 2S -0.01914 0.00388 -0.01355 0.01239 -0.01226 136 137 138 139 140 136 4XX 0.00117 137 4YY -0.00042 0.00310 138 4ZZ 0.00038 -0.00022 0.00038 139 4XY 0.00077 0.00037 -0.00025 0.00164 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00080 142 12 H 1S -0.00013 0.00063 0.00037 -0.00132 0.00018 143 2S 0.00016 -0.00036 0.00024 -0.00063 -0.00001 141 142 143 141 4YZ 0.00197 142 12 H 1S 0.00173 0.21050 143 2S 0.00110 0.14245 0.11056 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05281 2 2S -0.01614 0.36867 3 2PX 0.00000 0.00000 0.41779 4 2PY 0.00000 0.00000 0.00000 0.41296 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.29545 6 3S -0.02054 0.17214 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03236 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00304 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08868 10 4XX -0.00110 -0.00653 0.00000 0.00000 0.00000 11 4YY -0.00119 -0.00249 0.00000 0.00000 0.00000 12 4ZZ -0.00071 -0.01493 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 O 1S 0.00000 -0.00034 -0.00036 -0.00189 0.00000 17 2S -0.00020 0.00489 0.00484 0.02591 0.00000 18 2PX -0.00027 0.00617 0.00180 0.02566 0.00000 19 2PY -0.00195 0.04348 0.02418 0.06991 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.03017 21 3S -0.00116 -0.01236 0.00310 0.00108 0.00000 22 3PX -0.00083 0.00662 0.00380 0.01976 0.00000 23 3PY -0.00841 0.06361 0.01862 0.02842 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.05598 25 4XX 0.00005 -0.00045 0.00009 0.00041 0.00000 26 4YY -0.00062 0.00628 0.00405 0.00541 0.00000 27 4ZZ 0.00001 -0.00075 -0.00021 -0.00094 0.00000 28 4XY -0.00032 0.00183 0.00056 0.00323 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00084 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00517 31 3 N 1S 0.00000 -0.00024 -0.00051 -0.00103 0.00000 32 2S -0.00012 0.00538 0.00946 0.01755 0.00000 33 2PX -0.00026 0.00678 0.00151 0.01824 0.00000 34 2PY -0.00067 0.01895 0.02596 0.03491 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00980 36 3S -0.00007 -0.00037 0.01184 0.02301 0.00000 37 3PX -0.00080 0.00676 -0.00133 0.01747 0.00000 38 3PY -0.00299 0.02476 0.02507 0.01117 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01945 40 4XX -0.00001 0.00008 -0.00036 0.00035 0.00000 41 4YY -0.00013 0.00170 0.00193 -0.00100 0.00000 42 4ZZ 0.00000 -0.00031 -0.00013 -0.00051 0.00000 43 4XY -0.00018 0.00205 -0.00007 0.00192 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00103 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 -0.00001 -0.00007 -0.00002 0.00000 51 6S 0.00000 0.00014 0.00012 0.00056 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 -0.00008 -0.00038 -0.00014 0.00000 59 9PY 0.00000 -0.00004 -0.00011 -0.00003 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 61 10PX 0.00007 -0.00126 -0.00393 -0.00071 0.00000 62 10PY 0.00006 -0.00112 -0.00192 -0.00011 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00090 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 -0.00013 -0.00035 -0.00020 0.00000 71 12YY 0.00000 0.00001 -0.00002 0.00000 0.00000 72 12ZZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 73 12XY 0.00000 0.00001 0.00024 0.00005 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00004 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 5 C 1S 0.00000 -0.00019 -0.00104 -0.00007 0.00000 77 2S -0.00019 0.00524 0.01920 0.00127 0.00000 78 2PX -0.00138 0.02990 0.06741 0.00662 0.00000 79 2PY -0.00012 0.00244 0.00726 -0.00040 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00286 81 3S 0.00044 0.00167 0.03541 0.00348 0.00000 82 3PX -0.00152 0.02272 0.03071 0.00447 0.00000 83 3PY -0.00025 0.00181 0.00325 0.00234 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00203 85 4XX -0.00012 0.00279 0.00288 0.00062 0.00000 86 4YY 0.00000 -0.00028 -0.00075 0.00002 0.00000 87 4ZZ 0.00000 -0.00029 -0.00068 -0.00006 0.00000 88 4XY -0.00003 0.00062 0.00100 0.00028 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00074 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00010 91 6 H 1S 0.00000 -0.00017 -0.00045 0.00000 0.00006 92 2S 0.00018 -0.00302 -0.00481 0.00000 -0.00013 93 7 H 1S 0.00000 -0.00017 -0.00045 0.00000 0.00006 94 2S 0.00018 -0.00302 -0.00481 0.00000 -0.00013 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00005 -0.00010 -0.00011 0.00000 97 2PX 0.00000 -0.00011 -0.00010 -0.00015 0.00000 98 2PY 0.00000 -0.00021 -0.00035 -0.00022 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 100 3S -0.00002 -0.00065 -0.00185 -0.00206 0.00000 101 3PX 0.00001 -0.00103 -0.00070 -0.00017 0.00000 102 3PY 0.00015 -0.00312 -0.00347 -0.00260 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 104 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 105 4YY 0.00000 0.00001 0.00002 0.00001 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00002 0.00006 0.00004 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00011 0.00017 0.00009 -0.00005 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00015 0.00000 -0.00054 0.00000 114 2PX 0.00000 0.00000 -0.00010 0.00000 0.00000 115 2PY 0.00000 -0.00054 0.00000 -0.00136 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 117 3S 0.00011 -0.00184 0.00000 -0.00516 0.00000 118 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 119 3PY 0.00043 -0.00359 0.00000 0.00180 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 121 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 122 4YY 0.00000 0.00005 0.00000 0.00017 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 -0.00001 0.00000 0.00003 0.00000 133 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 134 3PY 0.00000 0.00002 0.00001 0.00012 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00011 0.00017 0.00009 -0.00005 6 7 8 9 10 6 3S 0.17700 7 3PX 0.00000 0.05207 8 3PY 0.00000 0.00000 0.03572 9 3PZ 0.00000 0.00000 0.00000 0.08446 10 4XX 0.00055 0.00000 0.00000 0.00000 0.00330 11 4YY -0.00689 0.00000 0.00000 0.00000 -0.00083 12 4ZZ -0.00523 0.00000 0.00000 0.00000 0.00038 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 O 1S 0.00108 -0.00004 0.00030 0.00000 0.00003 17 2S -0.01824 -0.00118 -0.01201 0.00000 -0.00087 18 2PX -0.00117 0.02083 0.00726 0.00000 0.00088 19 2PY 0.02140 0.00299 -0.00334 0.00000 -0.00060 20 2PZ 0.00000 0.00000 0.00000 0.03004 0.00000 21 3S -0.06311 -0.00010 -0.01907 0.00000 -0.00164 22 3PX -0.00541 0.04934 0.01207 0.00000 -0.00176 23 3PY 0.04140 0.00547 0.00180 0.00000 -0.00009 24 3PZ 0.00000 0.00000 0.00000 0.06325 0.00000 25 4XX -0.00021 -0.00051 0.00210 0.00000 -0.00004 26 4YY 0.00460 0.00068 -0.00169 0.00000 -0.00004 27 4ZZ -0.00052 0.00014 0.00071 0.00000 0.00003 28 4XY 0.00026 0.00097 0.00003 0.00000 0.00007 29 4XZ 0.00000 0.00000 0.00000 0.00032 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00194 0.00000 31 3 N 1S 0.00094 0.00093 0.00119 0.00000 0.00002 32 2S -0.01256 -0.00901 -0.01207 0.00000 -0.00048 33 2PX 0.00318 0.00010 0.00450 0.00000 -0.00030 34 2PY 0.00734 -0.00232 0.00061 0.00000 -0.00054 35 2PZ 0.00000 0.00000 0.00000 0.00884 0.00000 36 3S -0.06297 -0.03014 -0.04358 0.00000 -0.00389 37 3PX 0.00047 0.00260 0.00301 0.00000 -0.00110 38 3PY 0.00087 -0.00730 0.00025 0.00000 -0.00252 39 3PZ 0.00000 0.00000 0.00000 0.01447 0.00000 40 4XX 0.00003 -0.00012 -0.00007 0.00000 0.00004 41 4YY 0.00169 0.00070 0.00086 0.00000 -0.00002 42 4ZZ 0.00023 0.00045 0.00032 0.00000 0.00001 43 4XY 0.00077 0.00010 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00030 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00057 0.00000 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00007 -0.00002 0.00000 0.00000 48 3S -0.00002 -0.00013 0.00004 0.00000 0.00000 49 4S -0.00007 -0.00041 0.00010 0.00000 0.00000 50 5S -0.00001 -0.00110 -0.00014 0.00000 0.00000 51 6S 0.00241 0.00435 0.00306 0.00000 0.00004 52 7PX 0.00000 -0.00001 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00004 0.00015 0.00002 0.00000 0.00000 56 8PY 0.00006 0.00006 0.00003 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00003 0.00000 58 9PX -0.00120 -0.00068 -0.00146 0.00000 0.00006 59 9PY -0.00150 -0.00054 -0.00039 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 61 10PX -0.00144 0.00159 -0.00050 0.00000 0.00086 62 10PY -0.00628 -0.00027 0.00132 0.00000 0.00014 63 10PZ 0.00000 0.00000 0.00000 -0.00370 0.00000 64 11XX 0.00006 0.00022 -0.00004 0.00000 0.00000 65 11YY 0.00001 0.00012 -0.00005 0.00000 0.00000 66 11ZZ 0.00001 0.00018 -0.00006 0.00000 0.00000 67 11XY 0.00001 -0.00005 0.00001 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00093 -0.00090 -0.00154 0.00000 0.00003 71 12YY 0.00016 0.00025 -0.00004 0.00000 0.00000 72 12ZZ 0.00004 -0.00014 -0.00018 0.00000 0.00000 73 12XY -0.00011 0.00031 0.00000 0.00000 0.00001 74 12XZ 0.00000 0.00000 0.00000 0.00014 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00006 0.00000 76 5 C 1S 0.00005 0.00126 -0.00010 0.00000 -0.00014 77 2S 0.00571 -0.00265 0.00151 0.00000 0.00278 78 2PX 0.03220 0.00612 0.00352 0.00000 0.00225 79 2PY 0.00406 0.00001 0.00026 0.00000 0.00099 80 2PZ 0.00000 0.00000 0.00000 0.00053 0.00000 81 3S 0.01298 -0.02858 0.00358 0.00000 0.00744 82 3PX 0.03419 -0.00014 0.00292 0.00000 0.00327 83 3PY 0.00328 0.00069 0.00068 0.00000 0.00032 84 3PZ 0.00000 0.00000 0.00000 -0.00306 0.00000 85 4XX 0.00268 0.00116 0.00024 0.00000 -0.00003 86 4YY -0.00102 0.00014 -0.00007 0.00000 -0.00009 87 4ZZ -0.00077 -0.00084 -0.00010 0.00000 0.00002 88 4XY 0.00029 0.00013 -0.00003 0.00000 -0.00007 89 4XZ 0.00000 0.00000 0.00000 0.00059 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 91 6 H 1S -0.00154 -0.00241 0.00001 -0.00047 0.00006 92 2S -0.00656 -0.00241 0.00002 -0.00138 0.00004 93 7 H 1S -0.00154 -0.00241 0.00001 -0.00047 0.00006 94 2S -0.00657 -0.00241 0.00002 -0.00138 0.00004 95 8 C 1S 0.00004 -0.00002 0.00004 0.00000 0.00000 96 2S -0.00108 -0.00021 -0.00048 0.00000 0.00000 97 2PX -0.00179 -0.00037 0.00023 0.00000 0.00001 98 2PY -0.00322 -0.00003 0.00043 0.00000 -0.00002 99 2PZ 0.00000 0.00000 0.00000 -0.00025 0.00000 100 3S -0.00412 0.00416 -0.00132 0.00000 -0.00028 101 3PX -0.00404 -0.00013 0.00112 0.00000 0.00007 102 3PY -0.01064 0.00259 -0.00100 0.00000 -0.00062 103 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 104 4XX -0.00009 -0.00003 -0.00007 0.00000 0.00000 105 4YY -0.00001 -0.00001 0.00004 0.00000 0.00000 106 4ZZ 0.00012 0.00002 0.00000 0.00000 0.00000 107 4XY 0.00014 0.00004 0.00008 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 9 H 1S 0.00011 0.00003 -0.00003 -0.00002 0.00000 111 2S 0.00113 0.00009 0.00006 -0.00013 0.00001 112 10 C 1S 0.00011 0.00000 0.00043 0.00000 0.00000 113 2S -0.00184 0.00000 -0.00359 0.00000 0.00000 114 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 115 2PY -0.00516 0.00000 0.00180 0.00000 -0.00001 116 2PZ 0.00000 0.00000 0.00000 -0.00027 0.00000 117 3S -0.00320 0.00000 -0.00304 0.00000 0.00000 118 3PX 0.00000 -0.00071 0.00000 0.00000 0.00000 119 3PY -0.00304 0.00000 -0.00127 0.00000 0.00014 120 3PZ 0.00000 0.00000 0.00000 -0.00129 0.00000 121 4XX 0.00000 0.00000 0.00014 0.00000 0.00000 122 4YY -0.00002 0.00000 -0.00008 0.00000 0.00000 123 4ZZ 0.00003 0.00000 0.00016 0.00000 0.00000 124 4XY 0.00000 -0.00006 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00001 0.00000 -0.00006 0.00000 0.00000 129 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 130 2PY 0.00010 0.00002 -0.00004 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 132 3S -0.00035 -0.00003 -0.00036 0.00000 0.00000 133 3PX -0.00004 -0.00003 -0.00019 0.00000 0.00000 134 3PY 0.00084 0.00013 -0.00023 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00011 0.00003 -0.00003 -0.00002 0.00000 143 2S 0.00112 0.00009 0.00006 -0.00013 0.00001 11 12 13 14 15 11 4YY 0.00353 12 4ZZ -0.00013 0.00161 13 4XY 0.00000 0.00000 0.00515 14 4XZ 0.00000 0.00000 0.00000 0.00088 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00317 16 2 O 1S -0.00057 0.00000 -0.00032 0.00000 0.00000 17 2S 0.00581 -0.00056 0.00298 0.00000 0.00000 18 2PX 0.00596 -0.00021 0.00165 0.00000 0.00000 19 2PY -0.00415 -0.00105 0.00610 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00081 0.00592 21 3S 0.00918 -0.00184 0.00159 0.00000 0.00000 22 3PX 0.00560 -0.00059 0.00395 0.00000 0.00000 23 3PY -0.00371 -0.00297 0.00127 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00069 0.00569 25 4XX 0.00006 0.00003 0.00005 0.00000 0.00000 26 4YY -0.00041 -0.00019 0.00035 0.00000 0.00000 27 4ZZ -0.00005 0.00006 -0.00005 0.00000 0.00000 28 4XY 0.00022 -0.00007 0.00007 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00014 30 4YZ 0.00000 0.00000 0.00000 0.00014 0.00056 31 3 N 1S -0.00012 0.00000 -0.00021 0.00000 0.00000 32 2S 0.00253 -0.00019 0.00341 0.00000 0.00000 33 2PX 0.00294 -0.00020 0.00038 0.00000 0.00000 34 2PY 0.00070 -0.00043 0.00550 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00068 0.00338 36 3S 0.00840 -0.00078 0.00394 0.00000 0.00000 37 3PX 0.00320 -0.00050 -0.00026 0.00000 0.00000 38 3PY 0.00204 -0.00145 0.00132 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00071 0.00420 40 4XX -0.00022 0.00001 -0.00003 0.00000 0.00000 41 4YY -0.00004 -0.00005 -0.00019 0.00000 0.00000 42 4ZZ -0.00006 0.00002 -0.00006 0.00000 0.00000 43 4XY -0.00009 -0.00004 0.00003 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00010 45 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00009 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S -0.00003 0.00000 -0.00010 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00002 0.00000 -0.00001 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00063 0.00010 -0.00020 0.00000 0.00000 62 10PY 0.00000 0.00002 -0.00001 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00001 0.00000 0.00004 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00001 0.00001 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00001 0.00000 -0.00004 0.00000 0.00000 77 2S -0.00050 -0.00010 0.00075 0.00000 0.00000 78 2PX -0.00170 -0.00024 0.00228 0.00000 0.00000 79 2PY 0.00003 0.00001 0.00038 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00141 0.00013 81 3S -0.00407 0.00041 0.00098 0.00000 0.00000 82 3PX -0.00426 0.00029 0.00057 0.00000 0.00000 83 3PY -0.00021 0.00001 0.00035 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00097 0.00022 85 4XX -0.00004 -0.00004 0.00001 0.00000 0.00000 86 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 88 4XY 0.00000 -0.00001 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00015 -0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 91 6 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 92 2S 0.00014 0.00005 0.00000 0.00025 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 94 2S 0.00014 0.00005 0.00000 0.00025 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00001 0.00000 0.00002 0.00000 0.00000 97 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 98 2PY 0.00007 0.00000 0.00010 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00029 -0.00003 -0.00014 0.00000 0.00000 101 3PX -0.00015 -0.00002 -0.00004 0.00000 0.00000 102 3PY 0.00079 -0.00006 0.00004 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00005 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00005 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 115 2PY 0.00017 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 117 3S -0.00002 0.00003 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000 119 3PY -0.00008 0.00016 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00002 0.00000 0.00000 0.00000 -0.00001 16 17 18 19 20 16 2 O 1S 2.07862 17 2S -0.04264 0.50308 18 2PX 0.00000 0.00000 0.77622 19 2PY 0.00000 0.00000 0.00000 0.62602 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.58887 21 3S -0.04031 0.45211 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.25091 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.17260 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.19028 25 4XX -0.00039 -0.00612 0.00000 0.00000 0.00000 26 4YY -0.00036 -0.00610 0.00000 0.00000 0.00000 27 4ZZ -0.00045 -0.00399 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 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 -0.00004 0.00000 33 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 34 2PY 0.00000 -0.00002 -0.00002 -0.00017 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 36 3S 0.00000 -0.00003 -0.00095 -0.00481 0.00000 37 3PX -0.00001 0.00012 0.00027 -0.00061 0.00000 38 3PY 0.00005 -0.00093 -0.00153 -0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00198 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00001 0.00000 0.00007 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 0.00001 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S -0.00001 0.00010 0.00041 0.00002 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00001 0.00013 0.00070 -0.00004 0.00000 62 10PY 0.00001 -0.00008 0.00011 0.00003 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00013 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 -0.00002 -0.00001 0.00000 71 12YY 0.00000 0.00000 -0.00001 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00002 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 78 2PX 0.00000 -0.00002 -0.00020 -0.00002 0.00000 79 2PY 0.00000 -0.00002 -0.00009 -0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 81 3S 0.00001 -0.00044 -0.00587 0.00015 0.00000 82 3PX -0.00001 -0.00020 -0.00508 -0.00063 0.00000 83 3PY 0.00000 0.00011 0.00020 -0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00092 85 4XX 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00001 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00019 -0.00009 -0.00008 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00006 0.00019 -0.00009 -0.00008 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00001 0.00007 -0.00001 0.00000 101 3PX 0.00000 -0.00001 0.00001 -0.00002 0.00000 102 3PY 0.00000 0.00003 0.00017 0.00001 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 -0.00001 0.00000 0.00010 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00002 0.00000 119 3PY 0.00000 -0.00006 -0.00002 -0.00004 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.75222 22 3PX 0.00000 0.32631 23 3PY 0.00000 0.00000 0.19323 24 3PZ 0.00000 0.00000 0.00000 0.24665 25 4XX -0.00958 0.00000 0.00000 0.00000 0.00117 26 4YY -0.01561 0.00000 0.00000 0.00000 -0.00014 27 4ZZ -0.00465 0.00000 0.00000 0.00000 0.00013 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 N 1S 0.00000 0.00002 0.00007 0.00000 0.00000 32 2S 0.00012 -0.00032 -0.00165 0.00000 0.00000 33 2PX 0.00013 0.00010 -0.00004 0.00000 0.00000 34 2PY -0.00035 -0.00087 -0.00507 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.00150 0.00000 36 3S 0.00243 -0.00479 -0.02065 0.00000 0.00016 37 3PX 0.00123 0.00193 -0.00143 0.00000 -0.00001 38 3PY -0.00268 -0.00563 -0.01642 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 -0.01184 0.00000 40 4XX 0.00002 0.00001 -0.00008 0.00000 0.00000 41 4YY -0.00003 0.00010 0.00107 0.00000 0.00000 42 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00000 43 4XY 0.00001 -0.00001 -0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S -0.00004 -0.00023 -0.00004 0.00000 0.00000 51 6S 0.00142 0.00295 0.00048 0.00000 -0.00005 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00008 0.00027 -0.00009 0.00000 0.00000 59 9PY -0.00024 -0.00018 -0.00016 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00006 0.00000 61 10PX 0.00052 0.00319 0.00001 0.00000 0.00000 62 10PY -0.00224 0.00149 -0.00020 0.00000 0.00010 63 10PZ 0.00000 0.00000 0.00000 0.00134 0.00000 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00015 -0.00036 -0.00029 0.00000 0.00000 71 12YY -0.00013 -0.00014 0.00003 0.00000 0.00000 72 12ZZ -0.00004 -0.00012 -0.00002 0.00000 0.00000 73 12XY 0.00005 0.00021 -0.00001 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 5 C 1S 0.00000 0.00008 0.00000 0.00000 0.00000 77 2S -0.00008 -0.00200 0.00012 0.00000 0.00000 78 2PX -0.00023 -0.00438 0.00029 0.00000 0.00001 79 2PY -0.00083 -0.00242 -0.00025 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 81 3S 0.00010 -0.02763 0.00258 0.00000 -0.00019 82 3PX 0.00179 -0.01534 0.00036 0.00000 -0.00008 83 3PY -0.00110 -0.00021 -0.00047 0.00000 0.00012 84 3PZ 0.00000 0.00000 0.00000 -0.00468 0.00000 85 4XX 0.00001 -0.00002 -0.00001 0.00000 0.00000 86 4YY 0.00002 0.00029 0.00003 0.00000 0.00000 87 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 88 4XY -0.00004 0.00012 0.00008 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S -0.00002 -0.00009 -0.00002 -0.00013 0.00000 92 2S 0.00022 0.00137 -0.00058 -0.00045 0.00001 93 7 H 1S -0.00002 -0.00009 -0.00002 -0.00013 0.00000 94 2S 0.00022 0.00138 -0.00058 -0.00045 0.00001 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00001 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00001 0.00004 0.00002 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00006 0.00100 -0.00029 0.00000 0.00000 101 3PX 0.00008 0.00016 -0.00015 0.00000 0.00000 102 3PY 0.00040 0.00169 0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00001 -0.00004 0.00000 0.00002 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00000 0.00002 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 115 2PY 0.00003 -0.00001 0.00012 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 117 3S -0.00035 -0.00004 0.00084 0.00000 0.00000 118 3PX -0.00003 -0.00003 0.00013 0.00000 0.00000 119 3PY -0.00036 -0.00019 -0.00023 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00015 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00001 -0.00004 0.00000 0.00002 0.00000 26 27 28 29 30 26 4YY 0.00310 27 4ZZ -0.00007 0.00038 28 4XY 0.00000 0.00000 0.00164 29 4XZ 0.00000 0.00000 0.00000 0.00033 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00197 31 3 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00064 0.00003 -0.00006 0.00000 0.00000 37 3PX -0.00010 -0.00001 -0.00003 0.00000 0.00000 38 3PY -0.00023 -0.00003 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00014 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00003 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 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S 0.00000 0.00000 0.00000 0.00000 0.00000 51 6S -0.00001 0.00000 0.00004 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX -0.00002 0.00001 0.00003 0.00000 0.00000 62 10PY -0.00004 0.00001 0.00003 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 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 -0.00002 0.00000 0.00001 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 -0.00002 0.00006 -0.00030 0.00000 0.00000 82 3PX -0.00023 0.00003 -0.00015 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00003 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00002 -0.00006 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 -0.00001 0.00000 -0.00001 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00001 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY -0.00001 0.00000 0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00002 0.00000 0.00000 0.00000 0.00000 118 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PY -0.00001 0.00000 -0.00001 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 N 1S 2.06270 32 2S -0.02749 0.40717 33 2PX 0.00000 0.00000 0.42431 34 2PY 0.00000 0.00000 0.00000 0.52295 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.65818 36 3S -0.04406 0.42988 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.11834 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15631 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.25454 40 4XX -0.00087 0.00004 0.00000 0.00000 0.00000 41 4YY -0.00080 -0.00135 0.00000 0.00000 0.00000 42 4ZZ -0.00043 -0.01095 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 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4S 0.00000 0.00003 -0.00009 0.00000 0.00000 50 5S 0.00000 -0.00019 0.00358 0.00000 0.00000 51 6S 0.00098 -0.01431 -0.01382 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 -0.00008 -0.00083 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX -0.00027 0.00782 0.04530 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 -0.00013 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00061 61 10PX -0.00027 0.00260 0.03033 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00000 -0.00339 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00619 64 11XX 0.00000 -0.00012 -0.00013 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00003 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 -0.00002 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00063 0.00849 0.01713 0.00000 0.00000 71 12YY 0.00000 -0.00008 -0.00004 0.00000 0.00000 72 12ZZ 0.00000 -0.00004 -0.00006 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00173 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00451 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00007 -0.00015 -0.00004 0.00000 78 2PX 0.00000 -0.00037 -0.00040 -0.00028 0.00000 79 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3S 0.00016 -0.00281 -0.00321 -0.00186 0.00000 82 3PX 0.00035 -0.00559 -0.00436 -0.00343 0.00000 83 3PY -0.00004 0.00047 -0.00004 -0.00005 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 85 4XX 0.00000 0.00001 0.00003 0.00001 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 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00012 0.00013 0.00010 -0.00016 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00012 0.00013 0.00010 -0.00016 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00007 -0.00015 -0.00004 0.00000 97 2PX 0.00000 -0.00037 -0.00040 -0.00028 0.00000 98 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 100 3S 0.00016 -0.00281 -0.00321 -0.00186 0.00000 101 3PX 0.00035 -0.00559 -0.00436 -0.00343 0.00000 102 3PY -0.00004 0.00047 -0.00004 -0.00005 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00057 104 4XX 0.00000 0.00001 0.00003 0.00001 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00012 0.00013 0.00010 -0.00016 112 10 C 1S 0.00000 -0.00012 -0.00026 -0.00067 0.00000 113 2S -0.00024 0.00538 0.00678 0.01895 0.00000 114 2PX -0.00051 0.00946 0.00151 0.02596 0.00000 115 2PY -0.00103 0.01755 0.01824 0.03491 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00980 117 3S 0.00094 -0.01256 0.00318 0.00734 0.00000 118 3PX 0.00093 -0.00901 0.00010 -0.00232 0.00000 119 3PY 0.00119 -0.01207 0.00450 0.00061 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00884 121 4XX 0.00002 -0.00048 -0.00030 -0.00054 0.00000 122 4YY -0.00012 0.00253 0.00294 0.00070 0.00000 123 4ZZ 0.00000 -0.00019 -0.00020 -0.00043 0.00000 124 4XY -0.00021 0.00341 0.00038 0.00550 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00338 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 129 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 130 2PY 0.00000 -0.00004 -0.00001 -0.00017 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 132 3S 0.00000 0.00012 0.00013 -0.00035 0.00000 133 3PX 0.00002 -0.00032 0.00010 -0.00087 0.00000 134 3PY 0.00007 -0.00165 -0.00004 -0.00507 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00150 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00012 0.00013 0.00010 -0.00016 36 37 38 39 40 36 3S 0.91864 37 3PX 0.00000 0.13219 38 3PY 0.00000 0.00000 0.20150 39 3PZ 0.00000 0.00000 0.00000 0.37071 40 4XX -0.00198 0.00000 0.00000 0.00000 0.00155 41 4YY -0.00666 0.00000 0.00000 0.00000 -0.00011 42 4ZZ -0.01487 0.00000 0.00000 0.00000 -0.00002 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 Br 1S 0.00000 0.00003 0.00000 0.00000 0.00000 47 2S -0.00017 -0.00087 0.00000 0.00000 0.00000 48 3S 0.00075 0.00183 0.00000 0.00000 -0.00001 49 4S 0.00294 0.00518 0.00000 0.00000 -0.00008 50 5S -0.00466 0.00192 0.00000 0.00000 0.00134 51 6S -0.07523 -0.03428 0.00000 0.00000 0.00074 52 7PX 0.00003 0.00026 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00002 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 55 8PX -0.00168 -0.00775 0.00000 0.00000 -0.00014 56 8PY 0.00000 0.00000 -0.00066 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00028 0.00000 58 9PX 0.02418 0.06968 0.00000 0.00000 0.00346 59 9PY 0.00000 0.00000 0.00847 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 -0.00486 0.00000 61 10PX -0.01267 0.03770 0.00000 0.00000 0.00325 62 10PY 0.00000 0.00000 0.00718 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 -0.02251 0.00000 64 11XX -0.00272 -0.00441 0.00000 0.00000 0.00020 65 11YY 0.00033 -0.00063 0.00000 0.00000 -0.00001 66 11ZZ 0.00008 -0.00082 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 -0.00014 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 -0.00035 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.02339 0.01229 0.00000 0.00000 0.00130 71 12YY -0.00059 -0.00169 0.00000 0.00000 0.00001 72 12ZZ 0.00142 -0.00229 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00262 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00963 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00010 0.00012 0.00008 0.00000 0.00000 77 2S -0.00235 -0.00240 -0.00115 0.00000 0.00004 78 2PX -0.00871 -0.00227 -0.00426 0.00000 0.00027 79 2PY 0.00057 0.00010 -0.00012 0.00000 0.00001 80 2PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 81 3S -0.01802 -0.01051 -0.01059 0.00000 0.00051 82 3PX -0.02860 -0.00731 -0.01157 0.00000 0.00124 83 3PY 0.00403 0.00065 0.00083 0.00000 -0.00004 84 3PZ 0.00000 0.00000 0.00000 0.00269 0.00000 85 4XX -0.00001 0.00031 0.00001 0.00000 0.00001 86 4YY 0.00005 -0.00011 0.00003 0.00000 0.00000 87 4ZZ 0.00006 -0.00005 0.00005 0.00000 0.00000 88 4XY -0.00002 0.00007 -0.00004 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 91 6 H 1S 0.00004 -0.00001 0.00006 -0.00007 0.00000 92 2S 0.00109 0.00058 0.00099 -0.00128 -0.00004 93 7 H 1S 0.00004 -0.00001 0.00006 -0.00007 0.00000 94 2S 0.00109 0.00059 0.00100 -0.00128 -0.00003 95 8 C 1S 0.00010 0.00012 0.00008 0.00000 0.00000 96 2S -0.00235 -0.00240 -0.00115 0.00000 0.00004 97 2PX -0.00871 -0.00227 -0.00426 0.00000 0.00027 98 2PY 0.00057 0.00010 -0.00012 0.00000 0.00001 99 2PZ 0.00000 0.00000 0.00000 -0.00070 0.00000 100 3S -0.01802 -0.01051 -0.01059 0.00000 0.00051 101 3PX -0.02860 -0.00731 -0.01157 0.00000 0.00124 102 3PY 0.00403 0.00065 0.00083 0.00000 -0.00004 103 3PZ 0.00000 0.00000 0.00000 0.00269 0.00000 104 4XX -0.00001 0.00031 0.00001 0.00000 0.00001 105 4YY 0.00005 -0.00011 0.00003 0.00000 0.00000 106 4ZZ 0.00006 -0.00005 0.00005 0.00000 0.00000 107 4XY -0.00002 0.00007 -0.00004 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 110 9 H 1S 0.00004 -0.00001 0.00006 -0.00007 0.00000 111 2S 0.00109 0.00058 0.00099 -0.00128 -0.00004 112 10 C 1S -0.00007 -0.00080 -0.00299 0.00000 -0.00001 113 2S -0.00037 0.00676 0.02476 0.00000 0.00008 114 2PX 0.01184 -0.00133 0.02507 0.00000 -0.00036 115 2PY 0.02301 0.01747 0.01117 0.00000 0.00035 116 2PZ 0.00000 0.00000 0.00000 0.01945 0.00000 117 3S -0.06297 0.00047 0.00087 0.00000 0.00003 118 3PX -0.03014 0.00260 -0.00730 0.00000 -0.00012 119 3PY -0.04358 0.00301 0.00025 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 0.01447 0.00000 121 4XX -0.00389 -0.00110 -0.00252 0.00000 0.00004 122 4YY 0.00840 0.00320 0.00204 0.00000 -0.00022 123 4ZZ -0.00078 -0.00050 -0.00145 0.00000 0.00001 124 4XY 0.00394 -0.00026 0.00132 0.00000 -0.00003 125 4XZ 0.00000 0.00000 0.00000 0.00071 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00420 0.00000 127 11 O 1S 0.00000 -0.00001 0.00005 0.00000 0.00000 128 2S -0.00003 0.00012 -0.00093 0.00000 0.00000 129 2PX -0.00095 0.00027 -0.00153 0.00000 0.00000 130 2PY -0.00481 -0.00061 -0.00492 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 -0.00198 0.00000 132 3S 0.00243 0.00123 -0.00268 0.00000 0.00002 133 3PX -0.00479 0.00193 -0.00563 0.00000 0.00001 134 3PY -0.02065 -0.00143 -0.01642 0.00000 -0.00008 135 3PZ 0.00000 0.00000 0.00000 -0.01184 0.00000 136 4XX 0.00016 -0.00001 0.00017 0.00000 0.00000 137 4YY -0.00064 -0.00010 -0.00023 0.00000 0.00000 138 4ZZ 0.00003 -0.00001 -0.00003 0.00000 0.00000 139 4XY -0.00006 -0.00003 -0.00007 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 141 4YZ 0.00000 0.00000 0.00000 -0.00014 0.00000 142 12 H 1S 0.00004 -0.00001 0.00006 -0.00007 0.00000 143 2S 0.00109 0.00059 0.00099 -0.00128 -0.00004 41 42 43 44 45 41 4YY 0.00113 42 4ZZ 0.00008 0.00092 43 4XY 0.00000 0.00000 0.00155 44 4XZ 0.00000 0.00000 0.00000 0.00101 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00042 46 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 3S 0.00000 0.00000 0.00000 0.00000 0.00000 49 4S 0.00000 0.00000 0.00000 0.00000 0.00000 50 5S -0.00008 -0.00005 0.00000 0.00000 0.00000 51 6S 0.00035 0.00032 0.00000 0.00000 0.00000 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 -0.00002 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 58 9PX -0.00026 -0.00016 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00131 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00129 0.00000 61 10PX -0.00049 -0.00003 0.00000 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00179 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00187 0.00000 64 11XX -0.00001 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00001 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00001 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.00057 -0.00033 0.00000 0.00000 0.00000 71 12YY -0.00004 0.00000 0.00000 0.00000 0.00000 72 12ZZ -0.00002 -0.00001 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00004 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00010 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 81 3S -0.00004 0.00007 0.00001 0.00000 0.00000 82 3PX -0.00017 0.00007 0.00011 0.00000 0.00000 83 3PY -0.00002 -0.00006 -0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 85 4XX 0.00000 0.00000 0.00001 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00001 0.00000 0.00000 97 2PX -0.00001 0.00000 0.00010 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 100 3S -0.00004 0.00007 0.00001 0.00000 0.00000 101 3PX -0.00017 0.00007 0.00011 0.00000 0.00000 102 3PY -0.00002 -0.00006 -0.00002 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00007 0.00000 104 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 112 10 C 1S -0.00013 0.00000 -0.00018 0.00000 0.00000 113 2S 0.00170 -0.00031 0.00205 0.00000 0.00000 114 2PX 0.00193 -0.00013 -0.00007 0.00000 0.00000 115 2PY -0.00100 -0.00051 0.00192 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00059 0.00103 117 3S 0.00169 0.00023 0.00077 0.00000 0.00000 118 3PX 0.00070 0.00045 0.00010 0.00000 0.00000 119 3PY 0.00086 0.00032 0.00013 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00030 0.00057 121 4XX -0.00002 0.00001 0.00000 0.00000 0.00000 122 4YY -0.00004 -0.00006 -0.00009 0.00000 0.00000 123 4ZZ -0.00005 0.00002 -0.00004 0.00000 0.00000 124 4XY -0.00019 -0.00006 0.00003 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00001 0.00003 126 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00009 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00001 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00007 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 3S -0.00003 0.00000 0.00001 0.00000 0.00000 133 3PX 0.00010 0.00001 -0.00001 0.00000 0.00000 134 3PY 0.00107 0.00003 -0.00001 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00018 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 46 47 48 49 50 46 4 Br 1S 2.39700 47 2S -0.50334 4.73153 48 3S 0.07129 -1.85363 1.97551 49 4S 0.06067 -1.78634 2.61403 4.48533 50 5S 0.00410 -0.10287 0.05561 0.01514 1.05461 51 6S 0.00156 -0.04143 0.03325 0.04279 0.55734 52 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 11XX -0.00956 0.57869 -0.71112 -1.21131 -0.10687 65 11YY -0.00957 0.57848 -0.70861 -1.21171 -0.09934 66 11ZZ -0.00956 0.57826 -0.70849 -1.21088 -0.09891 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00156 -0.00888 -0.04660 -0.00827 71 12YY 0.00000 0.00149 -0.00832 -0.04330 -0.02451 72 12ZZ 0.00000 0.00151 -0.00842 -0.04380 -0.02266 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 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 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 114 2PX 0.00000 0.00000 0.00000 0.00000 -0.00007 115 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00000 0.00001 -0.00002 -0.00007 -0.00001 118 3PX 0.00000 0.00007 -0.00013 -0.00041 -0.00110 119 3PY 0.00000 -0.00002 0.00004 0.00010 -0.00014 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 -0.00004 133 3PX 0.00000 0.00000 0.00000 0.00000 -0.00023 134 3PY 0.00000 0.00000 0.00000 0.00000 -0.00004 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 6S 0.55944 52 7PX 0.00000 2.29346 53 7PY 0.00000 0.00000 2.30733 54 7PZ 0.00000 0.00000 0.00000 2.30724 55 8PX 0.00000 -0.29815 0.00000 0.00000 2.36745 56 8PY 0.00000 0.00000 -0.31313 0.00000 0.00000 57 8PZ 0.00000 0.00000 0.00000 -0.31296 0.00000 58 9PX 0.00000 0.00004 0.00000 0.00000 -0.05606 59 9PY 0.00000 0.00000 0.00237 0.00000 0.00000 60 9PZ 0.00000 0.00000 0.00000 0.00235 0.00000 61 10PX 0.00000 0.00032 0.00000 0.00000 -0.01346 62 10PY 0.00000 0.00000 0.00090 0.00000 0.00000 63 10PZ 0.00000 0.00000 0.00000 0.00091 0.00000 64 11XX -0.04302 0.00000 0.00000 0.00000 0.00000 65 11YY -0.05896 0.00000 0.00000 0.00000 0.00000 66 11ZZ -0.05999 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX -0.04602 0.00000 0.00000 0.00000 0.00000 71 12YY -0.03087 0.00000 0.00000 0.00000 0.00000 72 12ZZ -0.03473 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 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 0.00002 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 0.00003 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00005 0.00000 0.00000 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00003 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00022 0.00000 0.00000 0.00000 0.00000 102 3PY -0.00005 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00014 0.00000 0.00000 0.00000 0.00000 114 2PX 0.00012 0.00000 0.00000 0.00000 0.00000 115 2PY 0.00056 0.00000 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00241 0.00000 0.00000 0.00000 0.00004 118 3PX 0.00435 -0.00001 0.00000 0.00000 0.00015 119 3PY 0.00306 0.00000 0.00000 0.00000 0.00002 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00004 0.00000 0.00000 0.00000 0.00000 122 4YY -0.00003 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY -0.00010 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 128 2S 0.00010 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00041 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00142 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00295 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00048 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX -0.00005 0.00000 0.00000 0.00000 0.00000 137 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00004 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8PY 2.49200 57 8PZ 0.00000 2.48955 58 9PX 0.00000 0.00000 0.38222 59 9PY -0.14299 0.00000 0.00000 0.81245 60 9PZ 0.00000 -0.14055 0.00000 0.00000 0.79460 61 10PX 0.00000 0.00000 0.12924 0.00000 0.00000 62 10PY -0.04098 0.00000 0.00000 0.42327 0.00000 63 10PZ 0.00000 -0.04187 0.00000 0.00000 0.43205 64 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 65 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 66 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 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 0.00000 0.00007 0.00001 0.00000 82 3PX 0.00000 0.00000 0.00029 0.00003 0.00000 83 3PY 0.00000 0.00000 0.00000 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00007 0.00001 0.00000 101 3PX 0.00000 0.00000 0.00029 0.00003 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 -0.00008 -0.00004 0.00000 114 2PX 0.00000 0.00000 -0.00038 -0.00011 0.00000 115 2PY 0.00000 0.00000 -0.00014 -0.00003 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 117 3S 0.00006 0.00000 -0.00120 -0.00150 0.00000 118 3PX 0.00006 0.00000 -0.00068 -0.00054 0.00000 119 3PY 0.00003 0.00000 -0.00146 -0.00039 0.00000 120 3PZ 0.00000 0.00003 0.00000 0.00000 -0.00084 121 4XX 0.00000 0.00000 0.00006 0.00000 0.00000 122 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 -0.00008 -0.00024 0.00000 133 3PX 0.00000 0.00000 0.00027 -0.00018 0.00000 134 3PY 0.00000 0.00000 -0.00009 -0.00016 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10PX 0.11350 62 10PY 0.00000 0.51132 63 10PZ 0.00000 0.00000 0.54320 64 11XX 0.00000 0.00000 0.00000 2.68980 65 11YY 0.00000 0.00000 0.00000 -0.09574 2.68698 66 11ZZ 0.00000 0.00000 0.00000 -0.09572 -0.09604 67 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 68 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 12XX 0.00000 0.00000 0.00000 0.04623 0.01203 71 12YY 0.00000 0.00000 0.00000 0.01068 0.04618 72 12ZZ 0.00000 0.00000 0.00000 0.01079 0.01157 73 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00007 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00038 0.00002 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 0.00130 0.00025 0.00000 0.00000 0.00000 82 3PX 0.00330 0.00048 0.00000 0.00000 0.00000 83 3PY -0.00011 -0.00002 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 -0.00012 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00009 -0.00001 0.00004 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00009 -0.00001 0.00004 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00007 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00038 0.00002 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00130 0.00025 0.00000 0.00000 0.00000 101 3PX 0.00330 0.00048 0.00000 0.00000 0.00000 102 3PY -0.00011 -0.00002 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S -0.00009 -0.00001 0.00004 0.00000 0.00000 112 10 C 1S 0.00007 0.00006 0.00000 0.00000 0.00000 113 2S -0.00126 -0.00112 0.00000 0.00000 0.00000 114 2PX -0.00393 -0.00192 0.00000 0.00000 0.00000 115 2PY -0.00071 -0.00011 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 -0.00090 0.00000 0.00000 117 3S -0.00144 -0.00628 0.00000 0.00006 0.00001 118 3PX 0.00159 -0.00027 0.00000 0.00022 0.00012 119 3PY -0.00050 0.00132 0.00000 -0.00004 -0.00005 120 3PZ 0.00000 0.00000 -0.00370 0.00000 0.00000 121 4XX 0.00086 0.00014 0.00000 0.00000 0.00000 122 4YY -0.00063 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00010 0.00002 0.00000 0.00000 0.00000 124 4XY -0.00020 -0.00001 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 127 11 O 1S -0.00001 0.00001 0.00000 0.00000 0.00000 128 2S 0.00013 -0.00008 0.00000 0.00000 0.00000 129 2PX 0.00070 0.00011 0.00000 0.00000 0.00000 130 2PY -0.00004 0.00003 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00013 0.00000 0.00000 132 3S 0.00052 -0.00224 0.00000 0.00000 0.00000 133 3PX 0.00319 0.00149 0.00000 0.00000 0.00000 134 3PY 0.00001 -0.00020 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00134 0.00000 0.00000 136 4XX 0.00000 0.00010 0.00000 0.00000 0.00000 137 4YY -0.00002 -0.00004 0.00000 0.00000 0.00000 138 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 139 4XY 0.00003 0.00003 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S -0.00009 -0.00001 0.00004 0.00000 0.00000 66 67 68 69 70 66 11ZZ 2.68665 67 11XY 0.00000 1.98256 68 11XZ 0.00000 0.00000 1.98323 69 11YZ 0.00000 0.00000 0.00000 1.98329 70 12XX 0.01211 0.00000 0.00000 0.00000 0.07538 71 12YY 0.01150 0.00000 0.00000 0.00000 0.01841 72 12ZZ 0.04685 0.00000 0.00000 0.00000 0.01906 73 12XY 0.00000 0.00839 0.00000 0.00000 0.00000 74 12XZ 0.00000 0.00000 0.00807 0.00000 0.00000 75 12YZ 0.00000 0.00000 0.00000 0.00794 0.00000 76 5 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 0.00000 0.00000 0.00000 0.00003 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 83 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00003 101 3PX 0.00000 0.00000 0.00000 0.00000 0.00007 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00002 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 114 2PX 0.00000 0.00000 0.00000 0.00000 -0.00035 115 2PY 0.00000 0.00000 0.00000 0.00000 -0.00020 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00001 0.00001 0.00000 0.00000 -0.00093 118 3PX 0.00018 -0.00005 0.00000 0.00000 -0.00090 119 3PY -0.00006 0.00001 0.00000 0.00000 -0.00154 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 122 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00004 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 130 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 -0.00015 133 3PX 0.00000 0.00000 0.00000 0.00000 -0.00036 134 3PY 0.00000 0.00000 0.00000 0.00000 -0.00029 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 12YY 0.05464 72 12ZZ 0.01810 0.05770 73 12XY 0.00000 0.00000 0.00234 74 12XZ 0.00000 0.00000 0.00000 0.00423 75 12YZ 0.00000 0.00000 0.00000 0.00000 0.00094 76 5 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 0.00000 0.00000 0.00000 0.00000 82 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 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 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 3S 0.00000 0.00000 0.00000 0.00000 0.00000 101 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 102 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00000 0.00000 0.00000 0.00000 0.00000 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00001 0.00000 0.00001 0.00000 0.00000 114 2PX -0.00002 -0.00001 0.00024 0.00000 0.00000 115 2PY 0.00000 -0.00001 0.00005 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00004 0.00001 117 3S 0.00016 0.00004 -0.00011 0.00000 0.00000 118 3PX 0.00025 -0.00014 0.00031 0.00000 0.00000 119 3PY -0.00004 -0.00018 0.00000 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00014 0.00006 121 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX -0.00001 0.00000 0.00002 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S -0.00013 -0.00004 0.00005 0.00000 0.00000 133 3PX -0.00014 -0.00012 0.00021 0.00000 0.00000 134 3PY 0.00003 -0.00002 -0.00001 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00009 0.00003 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 5 C 1S 2.05157 77 2S -0.01155 0.30291 78 2PX 0.00000 0.00000 0.39237 79 2PY 0.00000 0.00000 0.00000 0.39205 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.41834 81 3S -0.03785 0.24916 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.11599 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09473 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.12214 85 4XX -0.00129 -0.00310 0.00000 0.00000 0.00000 86 4YY -0.00126 -0.00328 0.00000 0.00000 0.00000 87 4ZZ -0.00149 0.00127 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 6 H 1S -0.00175 0.02871 0.01927 0.01461 0.06412 92 2S -0.00058 0.01114 0.01139 0.00777 0.03495 93 7 H 1S -0.00175 0.02871 0.01928 0.01465 0.06408 94 2S -0.00058 0.01114 0.01140 0.00779 0.03493 95 8 C 1S 0.00000 -0.00015 0.00000 -0.00117 0.00000 96 2S -0.00015 0.00403 0.00000 0.02418 0.00000 97 2PX 0.00000 0.00000 0.00090 0.00000 0.00000 98 2PY -0.00117 0.02418 0.00000 0.08192 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00011 100 3S 0.00086 -0.00243 0.00000 0.02706 0.00000 101 3PX 0.00000 0.00000 -0.00080 0.00000 0.00000 102 3PY -0.00109 0.01636 0.00000 0.03344 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00287 104 4XX 0.00000 -0.00021 0.00000 -0.00066 0.00000 105 4YY -0.00012 0.00258 0.00000 0.00279 0.00000 106 4ZZ 0.00000 -0.00023 0.00000 -0.00064 0.00000 107 4XY 0.00000 0.00000 0.00112 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00124 110 9 H 1S 0.00000 -0.00010 -0.00003 -0.00032 -0.00009 111 2S 0.00008 -0.00152 -0.00030 -0.00418 -0.00118 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00005 -0.00011 -0.00021 0.00000 114 2PX 0.00000 -0.00010 -0.00010 -0.00035 0.00000 115 2PY 0.00000 -0.00011 -0.00015 -0.00022 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 117 3S 0.00004 -0.00108 -0.00179 -0.00322 0.00000 118 3PX -0.00002 -0.00021 -0.00037 -0.00003 0.00000 119 3PY 0.00004 -0.00048 0.00023 0.00043 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00025 121 4XX 0.00000 0.00000 0.00001 -0.00002 0.00000 122 4YY 0.00000 0.00001 -0.00001 0.00007 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00002 0.00001 0.00010 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00001 0.00000 133 3PX 0.00000 0.00001 0.00000 0.00004 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 -0.00010 -0.00003 -0.00032 -0.00009 143 2S 0.00008 -0.00152 -0.00029 -0.00418 -0.00118 81 82 83 84 85 81 3S 0.42604 82 3PX 0.00000 0.11738 83 3PY 0.00000 0.00000 0.07926 84 3PZ 0.00000 0.00000 0.00000 0.11433 85 4XX -0.00113 0.00000 0.00000 0.00000 0.00115 86 4YY -0.00428 0.00000 0.00000 0.00000 -0.00010 87 4ZZ 0.00115 0.00000 0.00000 0.00000 -0.00009 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 6 H 1S 0.03486 0.01292 0.00909 0.04647 -0.00071 92 2S 0.00158 0.01283 0.00824 0.03872 -0.00094 93 7 H 1S 0.03485 0.01293 0.00912 0.04643 -0.00071 94 2S 0.00156 0.01283 0.00826 0.03869 -0.00094 95 8 C 1S 0.00086 0.00000 -0.00109 0.00000 0.00000 96 2S -0.00243 0.00000 0.01636 0.00000 -0.00021 97 2PX 0.00000 -0.00080 0.00000 0.00000 0.00000 98 2PY 0.02706 0.00000 0.03344 0.00000 -0.00066 99 2PZ 0.00000 0.00000 0.00000 -0.00287 0.00000 100 3S -0.06071 0.00000 0.00276 0.00000 -0.00086 101 3PX 0.00000 -0.00502 0.00000 0.00000 0.00000 102 3PY 0.00276 0.00000 0.01259 0.00000 -0.00162 103 3PZ 0.00000 0.00000 0.00000 -0.00675 0.00000 104 4XX -0.00086 0.00000 -0.00162 0.00000 0.00000 105 4YY 0.00379 0.00000 0.00209 0.00000 -0.00002 106 4ZZ -0.00082 0.00000 -0.00108 0.00000 0.00000 107 4XY 0.00000 0.00085 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00096 0.00000 110 9 H 1S -0.00147 -0.00043 -0.00221 -0.00131 0.00000 111 2S -0.00110 -0.00113 -0.00528 -0.00394 0.00011 112 10 C 1S -0.00002 0.00001 0.00015 0.00000 0.00000 113 2S -0.00065 -0.00103 -0.00312 0.00000 0.00000 114 2PX -0.00185 -0.00070 -0.00347 0.00000 0.00000 115 2PY -0.00206 -0.00017 -0.00260 0.00000 -0.00001 116 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 117 3S -0.00412 -0.00404 -0.01064 0.00000 -0.00009 118 3PX 0.00417 -0.00013 0.00259 0.00000 -0.00003 119 3PY -0.00132 0.00112 -0.00100 0.00000 -0.00007 120 3PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 121 4XX -0.00028 0.00007 -0.00062 0.00000 0.00000 122 4YY 0.00029 -0.00015 0.00079 0.00000 0.00000 123 4ZZ -0.00003 -0.00002 -0.00006 0.00000 0.00000 124 4XY -0.00014 -0.00004 0.00004 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00001 -0.00001 0.00003 0.00000 0.00000 129 2PX 0.00007 0.00001 0.00017 0.00000 0.00000 130 2PY -0.00001 -0.00002 0.00001 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00006 0.00008 0.00040 0.00000 0.00000 133 3PX 0.00100 0.00016 0.00169 0.00000 0.00000 134 3PY -0.00029 -0.00015 0.00002 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00001 0.00000 0.00002 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S -0.00147 -0.00043 -0.00221 -0.00131 0.00000 143 2S -0.00110 -0.00113 -0.00527 -0.00395 0.00011 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00008 0.00117 88 4XY 0.00000 0.00000 0.00083 89 4XZ 0.00000 0.00000 0.00000 0.00080 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 91 6 H 1S -0.00071 0.00281 0.00052 0.00170 0.00178 92 2S -0.00083 0.00241 0.00009 0.00033 0.00035 93 7 H 1S -0.00071 0.00280 0.00053 0.00170 0.00178 94 2S -0.00083 0.00241 0.00009 0.00033 0.00035 95 8 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 96 2S 0.00258 -0.00023 0.00000 0.00000 0.00000 97 2PX 0.00000 0.00000 0.00112 0.00000 0.00000 98 2PY 0.00279 -0.00064 0.00000 0.00000 0.00000 99 2PZ 0.00000 0.00000 0.00000 0.00000 0.00124 100 3S 0.00379 -0.00082 0.00000 0.00000 0.00000 101 3PX 0.00000 0.00000 0.00085 0.00000 0.00000 102 3PY 0.00209 -0.00108 0.00000 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.00000 0.00096 104 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 105 4YY 0.00001 -0.00001 0.00000 0.00000 0.00000 106 4ZZ -0.00001 0.00001 0.00000 0.00000 0.00000 107 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00019 110 9 H 1S 0.00002 0.00000 0.00001 0.00000 0.00004 111 2S -0.00011 0.00003 0.00006 -0.00001 0.00020 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00001 0.00000 0.00002 0.00000 0.00000 114 2PX 0.00002 0.00000 0.00006 0.00000 0.00000 115 2PY 0.00001 0.00000 0.00004 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S -0.00001 0.00012 0.00014 0.00000 0.00000 118 3PX -0.00001 0.00002 0.00004 0.00000 0.00000 119 3PY 0.00004 0.00000 0.00008 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 121 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00002 0.00000 0.00001 0.00000 0.00004 143 2S -0.00011 0.00003 0.00006 -0.00001 0.00020 91 92 93 94 95 91 6 H 1S 0.21050 92 2S 0.09377 0.11055 93 7 H 1S -0.00038 -0.00517 0.21050 94 2S -0.00517 -0.01275 0.09377 0.11057 95 8 C 1S 0.00000 0.00008 0.00000 0.00008 2.05157 96 2S -0.00010 -0.00152 -0.00010 -0.00152 -0.01155 97 2PX -0.00003 -0.00029 -0.00003 -0.00030 0.00000 98 2PY -0.00032 -0.00418 -0.00032 -0.00418 0.00000 99 2PZ -0.00009 -0.00118 -0.00009 -0.00118 0.00000 100 3S -0.00148 -0.00110 -0.00147 -0.00110 -0.03785 101 3PX -0.00043 -0.00113 -0.00043 -0.00113 0.00000 102 3PY -0.00221 -0.00527 -0.00221 -0.00528 0.00000 103 3PZ -0.00131 -0.00395 -0.00131 -0.00394 0.00000 104 4XX 0.00000 0.00011 0.00000 0.00011 -0.00129 105 4YY 0.00002 -0.00011 0.00002 -0.00011 -0.00126 106 4ZZ 0.00000 0.00003 0.00000 0.00003 -0.00149 107 4XY 0.00001 0.00006 0.00001 0.00006 0.00000 108 4XZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 109 4YZ 0.00004 0.00020 0.00004 0.00020 0.00000 110 9 H 1S -0.00002 -0.00099 0.00000 0.00023 -0.00175 111 2S -0.00099 -0.00345 0.00023 0.00158 -0.00058 112 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00011 0.00000 0.00011 -0.00019 114 2PX 0.00000 0.00017 0.00000 0.00017 -0.00104 115 2PY 0.00000 0.00009 0.00000 0.00009 -0.00007 116 2PZ 0.00000 -0.00005 0.00000 -0.00005 0.00000 117 3S 0.00011 0.00112 0.00011 0.00112 0.00005 118 3PX 0.00003 0.00009 0.00003 0.00009 0.00126 119 3PY -0.00003 0.00006 -0.00003 0.00006 -0.00010 120 3PZ -0.00002 -0.00013 -0.00002 -0.00013 0.00000 121 4XX 0.00000 0.00001 0.00000 0.00001 -0.00014 122 4YY 0.00000 -0.00002 0.00000 -0.00002 0.00001 123 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 -0.00004 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 -0.00001 0.00000 -0.00001 0.00000 133 3PX 0.00000 -0.00004 0.00000 -0.00004 0.00008 134 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 135 3PZ 0.00000 0.00002 0.00000 0.00002 0.00000 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00023 -0.00002 -0.00099 -0.00175 143 2S 0.00023 0.00159 -0.00099 -0.00345 -0.00058 96 97 98 99 100 96 2S 0.30291 97 2PX 0.00000 0.39237 98 2PY 0.00000 0.00000 0.39205 99 2PZ 0.00000 0.00000 0.00000 0.41834 100 3S 0.24916 0.00000 0.00000 0.00000 0.42604 101 3PX 0.00000 0.11599 0.00000 0.00000 0.00000 102 3PY 0.00000 0.00000 0.09473 0.00000 0.00000 103 3PZ 0.00000 0.00000 0.00000 0.12214 0.00000 104 4XX -0.00310 0.00000 0.00000 0.00000 -0.00113 105 4YY -0.00328 0.00000 0.00000 0.00000 -0.00428 106 4ZZ 0.00127 0.00000 0.00000 0.00000 0.00115 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.02871 0.01930 0.01465 0.06406 0.03486 111 2S 0.01114 0.01141 0.00779 0.03491 0.00157 112 10 C 1S -0.00019 -0.00138 -0.00012 0.00000 0.00044 113 2S 0.00524 0.02990 0.00244 0.00000 0.00167 114 2PX 0.01919 0.06741 0.00726 0.00000 0.03541 115 2PY 0.00127 0.00662 -0.00040 0.00000 0.00348 116 2PZ 0.00000 0.00000 0.00000 0.00286 0.00000 117 3S 0.00571 0.03220 0.00406 0.00000 0.01298 118 3PX -0.00265 0.00612 0.00001 0.00000 -0.02858 119 3PY 0.00151 0.00352 0.00026 0.00000 0.00358 120 3PZ 0.00000 0.00000 0.00000 0.00053 0.00000 121 4XX 0.00278 0.00225 0.00099 0.00000 0.00744 122 4YY -0.00050 -0.00170 0.00003 0.00000 -0.00407 123 4ZZ -0.00010 -0.00024 0.00001 0.00000 0.00041 124 4XY 0.00075 0.00228 0.00038 0.00000 0.00098 125 4XZ 0.00000 0.00000 0.00000 0.00141 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00013 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00001 128 2S -0.00001 -0.00002 -0.00002 0.00000 -0.00044 129 2PX -0.00005 -0.00020 -0.00009 0.00000 -0.00587 130 2PY 0.00000 -0.00002 -0.00001 0.00000 0.00015 131 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 132 3S -0.00008 -0.00023 -0.00083 0.00000 0.00010 133 3PX -0.00200 -0.00438 -0.00242 0.00000 -0.02763 134 3PY 0.00012 0.00029 -0.00025 0.00000 0.00258 135 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 136 4XX 0.00000 0.00001 0.00001 0.00000 -0.00019 137 4YY 0.00000 -0.00002 0.00000 0.00000 -0.00002 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 139 4XY 0.00000 0.00001 0.00000 0.00000 -0.00030 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.02871 0.01925 0.01461 0.06415 0.03485 143 2S 0.01114 0.01138 0.00777 0.03496 0.00156 101 102 103 104 105 101 3PX 0.11738 102 3PY 0.00000 0.07926 103 3PZ 0.00000 0.00000 0.11433 104 4XX 0.00000 0.00000 0.00000 0.00115 105 4YY 0.00000 0.00000 0.00000 -0.00010 0.00115 106 4ZZ 0.00000 0.00000 0.00000 -0.00009 -0.00008 107 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 9 H 1S 0.01294 0.00912 0.04642 -0.00071 -0.00071 111 2S 0.01285 0.00826 0.03867 -0.00094 -0.00083 112 10 C 1S -0.00152 -0.00025 0.00000 -0.00012 0.00000 113 2S 0.02272 0.00181 0.00000 0.00279 -0.00028 114 2PX 0.03071 0.00325 0.00000 0.00288 -0.00075 115 2PY 0.00447 0.00234 0.00000 0.00062 0.00002 116 2PZ 0.00000 0.00000 0.00203 0.00000 0.00000 117 3S 0.03419 0.00328 0.00000 0.00268 -0.00102 118 3PX -0.00014 0.00069 0.00000 0.00116 0.00014 119 3PY 0.00292 0.00068 0.00000 0.00024 -0.00007 120 3PZ 0.00000 0.00000 -0.00306 0.00000 0.00000 121 4XX 0.00327 0.00032 0.00000 -0.00003 -0.00009 122 4YY -0.00426 -0.00021 0.00000 -0.00004 0.00002 123 4ZZ 0.00029 0.00001 0.00000 -0.00004 0.00000 124 4XY 0.00057 0.00035 0.00000 0.00001 0.00000 125 4XZ 0.00000 0.00000 0.00097 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00022 0.00000 0.00000 127 11 O 1S -0.00001 0.00000 0.00000 0.00000 0.00000 128 2S -0.00020 0.00011 0.00000 0.00000 0.00000 129 2PX -0.00508 0.00020 0.00000 0.00000 0.00001 130 2PY -0.00063 -0.00009 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 -0.00092 0.00000 0.00000 132 3S 0.00179 -0.00110 0.00000 0.00001 0.00002 133 3PX -0.01534 -0.00021 0.00000 -0.00002 0.00029 134 3PY 0.00036 -0.00047 0.00000 -0.00001 0.00003 135 3PZ 0.00000 0.00000 -0.00468 0.00000 0.00000 136 4XX -0.00008 0.00012 0.00000 0.00000 0.00000 137 4YY -0.00023 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00003 0.00000 0.00000 0.00000 0.00000 139 4XY -0.00015 0.00003 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 141 4YZ 0.00000 0.00000 -0.00006 0.00000 0.00000 142 12 H 1S 0.01291 0.00909 0.04648 -0.00071 -0.00071 143 2S 0.01281 0.00824 0.03873 -0.00094 -0.00083 106 107 108 109 110 106 4ZZ 0.00117 107 4XY 0.00000 0.00083 108 4XZ 0.00000 0.00000 0.00080 109 4YZ 0.00000 0.00000 0.00000 0.00107 110 9 H 1S 0.00280 0.00053 0.00170 0.00178 0.21050 111 2S 0.00241 0.00009 0.00033 0.00035 0.09377 112 10 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 113 2S -0.00029 0.00062 0.00000 0.00000 -0.00017 114 2PX -0.00068 0.00100 0.00000 0.00000 -0.00045 115 2PY -0.00006 0.00028 0.00000 0.00000 0.00000 116 2PZ 0.00000 0.00000 0.00074 0.00010 0.00006 117 3S -0.00077 0.00029 0.00000 0.00000 -0.00154 118 3PX -0.00084 0.00013 0.00000 0.00000 -0.00241 119 3PY -0.00010 -0.00003 0.00000 0.00000 0.00001 120 3PZ 0.00000 0.00000 0.00059 0.00004 -0.00047 121 4XX 0.00002 -0.00007 0.00000 0.00000 0.00006 122 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 123 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 124 4XY -0.00002 -0.00004 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 -0.00015 0.00003 0.00007 126 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 -0.00004 0.00000 0.00000 -0.00002 133 3PX -0.00002 0.00012 0.00000 0.00000 -0.00009 134 3PY 0.00000 0.00008 0.00000 0.00000 -0.00002 135 3PZ 0.00000 0.00000 0.00009 0.00000 -0.00013 136 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 138 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00281 0.00052 0.00170 0.00178 -0.00038 143 2S 0.00241 0.00009 0.00033 0.00035 -0.00517 111 112 113 114 115 111 2S 0.11056 112 10 C 1S 0.00018 2.05281 113 2S -0.00302 -0.01614 0.36867 114 2PX -0.00481 0.00000 0.00000 0.41779 115 2PY 0.00000 0.00000 0.00000 0.00000 0.41296 116 2PZ -0.00012 0.00000 0.00000 0.00000 0.00000 117 3S -0.00657 -0.02054 0.17214 0.00000 0.00000 118 3PX -0.00241 0.00000 0.00000 0.03236 0.00000 119 3PY 0.00002 0.00000 0.00000 0.00000 0.00304 120 3PZ -0.00138 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00004 -0.00110 -0.00653 0.00000 0.00000 122 4YY 0.00014 -0.00119 -0.00249 0.00000 0.00000 123 4ZZ 0.00005 -0.00071 -0.01493 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00025 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00000 -0.00034 -0.00036 -0.00189 128 2S 0.00006 -0.00020 0.00489 0.00484 0.02591 129 2PX 0.00019 -0.00027 0.00617 0.00180 0.02566 130 2PY -0.00009 -0.00195 0.04348 0.02418 0.06991 131 2PZ -0.00008 0.00000 0.00000 0.00000 0.00000 132 3S 0.00022 -0.00116 -0.01236 0.00310 0.00108 133 3PX 0.00138 -0.00083 0.00662 0.00380 0.01976 134 3PY -0.00058 -0.00841 0.06361 0.01862 0.02842 135 3PZ -0.00045 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00001 0.00005 -0.00045 0.00009 0.00041 137 4YY -0.00001 -0.00062 0.00628 0.00405 0.00541 138 4ZZ 0.00000 0.00001 -0.00075 -0.00021 -0.00094 139 4XY -0.00001 -0.00032 0.00183 0.00056 0.00323 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 142 12 H 1S -0.00516 0.00000 -0.00017 -0.00045 0.00000 143 2S -0.01275 0.00018 -0.00302 -0.00481 0.00000 116 117 118 119 120 116 2PZ 0.29545 117 3S 0.00000 0.17700 118 3PX 0.00000 0.00000 0.05207 119 3PY 0.00000 0.00000 0.00000 0.03572 120 3PZ 0.08868 0.00000 0.00000 0.00000 0.08447 121 4XX 0.00000 0.00055 0.00000 0.00000 0.00000 122 4YY 0.00000 -0.00689 0.00000 0.00000 0.00000 123 4ZZ 0.00000 -0.00523 0.00000 0.00000 0.00000 124 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00000 0.00108 -0.00004 0.00030 0.00000 128 2S 0.00000 -0.01824 -0.00118 -0.01201 0.00000 129 2PX 0.00000 -0.00117 0.02083 0.00726 0.00000 130 2PY 0.00000 0.02140 0.00299 -0.00334 0.00000 131 2PZ 0.03017 0.00000 0.00000 0.00000 0.03004 132 3S 0.00000 -0.06311 -0.00010 -0.01907 0.00000 133 3PX 0.00000 -0.00541 0.04934 0.01207 0.00000 134 3PY 0.00000 0.04140 0.00547 0.00180 0.00000 135 3PZ 0.05598 0.00000 0.00000 0.00000 0.06325 136 4XX 0.00000 -0.00021 -0.00051 0.00210 0.00000 137 4YY 0.00000 0.00460 0.00068 -0.00169 0.00000 138 4ZZ 0.00000 -0.00052 0.00014 0.00071 0.00000 139 4XY 0.00000 0.00026 0.00097 0.00003 0.00000 140 4XZ 0.00084 0.00000 0.00000 0.00000 0.00032 141 4YZ 0.00517 0.00000 0.00000 0.00000 0.00194 142 12 H 1S 0.00006 -0.00154 -0.00241 0.00001 -0.00047 143 2S -0.00013 -0.00657 -0.00241 0.00002 -0.00138 121 122 123 124 125 121 4XX 0.00330 122 4YY -0.00083 0.00353 123 4ZZ 0.00038 -0.00013 0.00161 124 4XY 0.00000 0.00000 0.00000 0.00515 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00088 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 11 O 1S 0.00003 -0.00057 0.00000 -0.00032 0.00000 128 2S -0.00087 0.00581 -0.00056 0.00298 0.00000 129 2PX 0.00088 0.00596 -0.00021 0.00165 0.00000 130 2PY -0.00060 -0.00415 -0.00105 0.00610 0.00000 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00081 132 3S -0.00164 0.00918 -0.00184 0.00159 0.00000 133 3PX -0.00176 0.00560 -0.00059 0.00395 0.00000 134 3PY -0.00009 -0.00371 -0.00297 0.00127 0.00000 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00069 136 4XX -0.00004 0.00006 0.00003 0.00005 0.00000 137 4YY -0.00004 -0.00041 -0.00019 0.00035 0.00000 138 4ZZ 0.00003 -0.00005 0.00006 -0.00005 0.00000 139 4XY 0.00007 0.00022 -0.00007 0.00007 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00014 142 12 H 1S 0.00006 0.00000 0.00000 0.00000 0.00007 143 2S 0.00004 0.00014 0.00005 0.00000 0.00025 126 127 128 129 130 126 4YZ 0.00317 127 11 O 1S 0.00000 2.07862 128 2S 0.00000 -0.04264 0.50308 129 2PX 0.00000 0.00000 0.00000 0.77623 130 2PY 0.00000 0.00000 0.00000 0.00000 0.62602 131 2PZ 0.00592 0.00000 0.00000 0.00000 0.00000 132 3S 0.00000 -0.04031 0.45211 0.00000 0.00000 133 3PX 0.00000 0.00000 0.00000 0.25091 0.00000 134 3PY 0.00000 0.00000 0.00000 0.00000 0.17260 135 3PZ 0.00569 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00000 -0.00039 -0.00612 0.00000 0.00000 137 4YY 0.00000 -0.00036 -0.00610 0.00000 0.00000 138 4ZZ 0.00000 -0.00045 -0.00399 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00014 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00056 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00000 0.00000 0.00006 0.00019 -0.00009 131 132 133 134 135 131 2PZ 0.58887 132 3S 0.00000 0.75222 133 3PX 0.00000 0.00000 0.32631 134 3PY 0.00000 0.00000 0.00000 0.19323 135 3PZ 0.19028 0.00000 0.00000 0.00000 0.24665 136 4XX 0.00000 -0.00958 0.00000 0.00000 0.00000 137 4YY 0.00000 -0.01561 0.00000 0.00000 0.00000 138 4ZZ 0.00000 -0.00465 0.00000 0.00000 0.00000 139 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 -0.00002 -0.00009 -0.00002 -0.00013 143 2S -0.00008 0.00022 0.00137 -0.00058 -0.00046 136 137 138 139 140 136 4XX 0.00117 137 4YY -0.00014 0.00310 138 4ZZ 0.00013 -0.00007 0.00038 139 4XY 0.00000 0.00000 0.00000 0.00164 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2S 0.00001 -0.00001 0.00000 -0.00001 0.00000 141 142 143 141 4YZ 0.00197 142 12 H 1S 0.00000 0.21050 143 2S -0.00001 0.09377 0.11056 Gross orbital populations: 1 1 1 C 1S 1.99217 2 2S 0.73186 3 2PX 0.72547 4 2PY 0.72295 5 2PZ 0.51150 6 3S 0.27106 7 3PX 0.09533 8 3PY -0.01255 9 3PZ 0.28080 10 4XX 0.00034 11 4YY 0.01920 12 4ZZ -0.02938 13 4XY 0.04149 14 4XZ 0.00682 15 4YZ 0.02354 16 2 O 1S 1.99241 17 2S 0.90649 18 2PX 1.08418 19 2PY 0.94440 20 2PZ 0.84312 21 3S 1.04964 22 3PX 0.62101 23 3PY 0.46880 24 3PZ 0.54429 25 4XX -0.01308 26 4YY -0.00206 27 4ZZ -0.01013 28 4XY 0.00804 29 4XZ 0.00160 30 4YZ 0.00957 31 3 N 1S 1.99186 32 2S 0.78916 33 2PX 0.68239 34 2PY 0.83362 35 2PZ 0.95323 36 3S 0.88726 37 3PX 0.34797 38 3PY 0.36409 39 3PZ 0.65626 40 4XX 0.01188 41 4YY 0.00411 42 4ZZ -0.02533 43 4XY 0.01431 44 4XZ 0.00617 45 4YZ 0.00389 46 4 Br 1S 2.00259 47 2S 2.18300 48 3S 0.74454 49 4S 1.67124 50 5S 1.22191 51 6S 0.77638 52 7PX 1.99595 53 7PY 1.99747 54 7PZ 1.99754 55 8PX 1.98971 56 8PY 1.99454 57 8PZ 1.99450 58 9PX 0.59828 59 9PY 1.09847 60 9PZ 1.08265 61 10PX 0.29647 62 10PY 0.88361 63 10PZ 0.90100 64 11XX 1.05614 65 11YY 1.05516 66 11ZZ 1.05535 67 11XY 1.99074 68 11XZ 1.99093 69 11YZ 1.99122 70 12XX 0.12666 71 12YY 0.05179 72 12ZZ 0.05400 73 12XY 0.01668 74 12XZ 0.02658 75 12YZ 0.00908 76 5 C 1S 1.99216 77 2S 0.67894 78 2PX 0.69491 79 2PY 0.69797 80 2PZ 0.73789 81 3S 0.62286 82 3PX 0.29058 83 3PY 0.25800 84 3PZ 0.38520 85 4XX -0.00073 86 4YY -0.00168 87 4ZZ 0.00708 88 4XY 0.00681 89 4XZ 0.00634 90 4YZ 0.00803 91 6 H 1S 0.52076 92 2S 0.27884 93 7 H 1S 0.52077 94 2S 0.27886 95 8 C 1S 1.99216 96 2S 0.67894 97 2PX 0.69491 98 2PY 0.69797 99 2PZ 0.73789 100 3S 0.62287 101 3PX 0.29058 102 3PY 0.25800 103 3PZ 0.38520 104 4XX -0.00073 105 4YY -0.00168 106 4ZZ 0.00708 107 4XY 0.00681 108 4XZ 0.00634 109 4YZ 0.00803 110 9 H 1S 0.52077 111 2S 0.27885 112 10 C 1S 1.99217 113 2S 0.73186 114 2PX 0.72546 115 2PY 0.72295 116 2PZ 0.51150 117 3S 0.27106 118 3PX 0.09533 119 3PY -0.01255 120 3PZ 0.28080 121 4XX 0.00034 122 4YY 0.01920 123 4ZZ -0.02938 124 4XY 0.04149 125 4XZ 0.00682 126 4YZ 0.02354 127 11 O 1S 1.99241 128 2S 0.90649 129 2PX 1.08419 130 2PY 0.94439 131 2PZ 0.84312 132 3S 1.04964 133 3PX 0.62101 134 3PY 0.46880 135 3PZ 0.54429 136 4XX -0.01308 137 4YY -0.00206 138 4ZZ -0.01013 139 4XY 0.00804 140 4XZ 0.00160 141 4YZ 0.00957 142 12 H 1S 0.52077 143 2S 0.27885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.355472 0.615308 0.191701 -0.019785 0.347880 -0.022474 2 O 0.615308 7.971055 -0.082325 0.008789 -0.068273 0.000379 3 N 0.191701 -0.082325 7.404139 0.127348 -0.117781 0.001546 4 Br -0.019785 0.008789 0.127348 34.736611 0.006258 -0.000072 5 C 0.347880 -0.068273 -0.117781 0.006258 5.338239 0.361132 6 H -0.022474 0.000379 0.001546 -0.000072 0.361132 0.508577 7 H -0.022474 0.000384 0.001553 -0.000073 0.361104 -0.023454 8 C -0.036639 0.003308 -0.117781 0.006258 0.237414 -0.024146 9 H 0.001550 -0.000028 0.001550 -0.000072 -0.024142 -0.005442 10 C -0.031241 -0.000260 0.191701 -0.019785 -0.036639 0.001546 11 O -0.000260 -0.000021 -0.082325 0.008789 0.003308 -0.000028 12 H 0.001545 -0.000028 0.001549 -0.000073 -0.024140 0.002043 7 8 9 10 11 12 1 C -0.022474 -0.036639 0.001550 -0.031241 -0.000260 0.001545 2 O 0.000384 0.003308 -0.000028 -0.000260 -0.000021 -0.000028 3 N 0.001553 -0.117781 0.001550 0.191701 -0.082325 0.001549 4 Br -0.000073 0.006258 -0.000072 -0.019785 0.008789 -0.000073 5 C 0.361104 0.237414 -0.024142 -0.036639 0.003308 -0.024140 6 H -0.023454 -0.024146 -0.005442 0.001546 -0.000028 0.002043 7 H 0.508613 -0.024136 0.002040 0.001548 -0.000028 -0.005443 8 C -0.024136 5.338240 0.361124 0.347880 -0.068273 0.361111 9 H 0.002040 0.361124 0.508588 -0.022476 0.000382 -0.023454 10 C 0.001548 0.347880 -0.022476 4.355472 0.615307 -0.022472 11 O -0.000028 -0.068273 0.000382 0.615307 7.971058 0.000381 12 H -0.005443 0.361111 -0.023454 -0.022472 0.000381 0.508602 Mulliken atomic charges: 1 1 C 0.619419 2 O -0.448287 3 N -0.520874 4 Br 0.145807 5 C -0.384359 6 H 0.200394 7 H 0.200368 8 C -0.384359 9 H 0.200381 10 C 0.619419 11 O -0.448289 12 H 0.200380 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.619419 2 O -0.448287 3 N -0.520874 4 Br 0.145807 5 C 0.016402 6 H 0.000000 7 H 0.000000 8 C 0.016402 9 H 0.000000 10 C 0.619419 11 O -0.448289 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999125 2 O -0.682463 3 N -0.649759 4 Br 0.048357 5 C -0.038239 6 H 0.011140 7 H 0.011138 8 C -0.038238 9 H 0.011146 10 C 0.999122 11 O -0.682464 12 H 0.011133 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999125 2 O -0.682463 3 N -0.649759 4 Br 0.048357 5 C -0.015960 6 H 0.000000 7 H 0.000000 8 C -0.015959 9 H 0.000000 10 C 0.999122 11 O -0.682464 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.6668 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8446 Y= 0.0000 Z= 0.0010 Tot= 2.8446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4588 YY= -71.2062 ZZ= -55.0474 XY= 0.0001 XZ= -0.0031 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4454 YY= -14.3021 ZZ= 1.8568 XY= 0.0001 XZ= -0.0031 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5121 YYY= -0.0001 ZZZ= -0.0106 XYY= 17.0710 XXY= -0.0001 XXZ= -0.0068 XZZ= 11.0238 YZZ= 0.0000 YYZ= -0.0044 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5369 YYYY= -645.7392 ZZZZ= -64.7288 XXXY= 0.0002 XXXZ= 0.0949 YYYX= 0.0003 YYYZ= -0.0445 ZZZX= 0.1077 ZZZY= -0.0270 XXYY= -230.8079 XXZZ= -150.5649 YYZZ= -96.5241 XXYZ= -0.0113 YYXZ= 0.0366 ZZXY= 0.0000 N-N= 5.887110163568D+02 E-N=-8.150890293909D+03 KE= 2.912771675941D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -482.95378 583.63094 2 (A)--O -61.91423 119.60879 3 (A)--O -56.43712 117.10273 4 (A)--O -56.43097 117.14352 5 (A)--O -56.43087 117.15051 6 (A)--O -19.15562 29.02459 7 (A)--O -19.15562 29.02672 8 (A)--O -14.43180 21.95761 9 (A)--O -10.32583 15.88828 10 (A)--O -10.32581 15.88444 11 (A)--O -10.23131 15.88043 12 (A)--O -10.23111 15.88712 13 (A)--O -8.62482 27.62580 14 (A)--O -6.58290 26.11814 15 (A)--O -6.56370 26.15310 16 (A)--O -6.56352 26.15032 17 (A)--O -2.69763 21.38761 18 (A)--O -2.69227 21.40016 19 (A)--O -2.69215 21.39822 20 (A)--O -2.67685 21.40853 21 (A)--O -2.67684 21.40825 22 (A)--O -1.08319 2.42629 23 (A)--O -1.06502 2.68335 24 (A)--O -0.97251 2.32636 25 (A)--O -0.84048 2.10872 26 (A)--O -0.76497 2.89908 27 (A)--O -0.71583 1.76122 28 (A)--O -0.63640 1.68499 29 (A)--O -0.56758 1.97341 30 (A)--O -0.52106 1.01446 31 (A)--O -0.48902 2.21739 32 (A)--O -0.47216 1.94367 33 (A)--O -0.44197 2.16028 34 (A)--O -0.43983 1.39773 35 (A)--O -0.43625 1.31238 36 (A)--O -0.43044 2.06168 37 (A)--O -0.42175 1.60661 38 (A)--O -0.36487 1.61731 39 (A)--O -0.34139 2.25981 40 (A)--O -0.30936 2.57425 41 (A)--O -0.30275 2.32240 42 (A)--O -0.27513 2.39422 43 (A)--O -0.27258 2.40443 44 (A)--V -0.06958 2.95640 45 (A)--V -0.03162 2.05751 46 (A)--V 0.01269 1.84240 47 (A)--V 0.07551 0.91326 48 (A)--V 0.11943 1.25092 49 (A)--V 0.13007 1.30804 50 (A)--V 0.15290 1.62219 51 (A)--V 0.16722 2.17269 52 (A)--V 0.20009 1.09385 53 (A)--V 0.20173 1.92783 54 (A)--V 0.26308 2.16802 55 (A)--V 0.26745 2.21387 56 (A)--V 0.29835 1.83918 57 (A)--V 0.32522 2.04146 58 (A)--V 0.37580 2.45295 59 (A)--V 0.43344 2.73847 60 (A)--V 0.43521 2.28052 61 (A)--V 0.44291 2.06098 62 (A)--V 0.44961 2.25571 63 (A)--V 0.45572 2.50117 64 (A)--V 0.47137 2.84150 65 (A)--V 0.50011 2.77525 66 (A)--V 0.50562 2.53259 67 (A)--V 0.51506 1.90468 68 (A)--V 0.57324 2.25004 69 (A)--V 0.59495 2.09851 70 (A)--V 0.59839 2.49194 71 (A)--V 0.62017 2.67426 72 (A)--V 0.62894 3.04351 73 (A)--V 0.63080 2.04588 74 (A)--V 0.64703 2.73736 75 (A)--V 0.71230 2.91823 76 (A)--V 0.73450 2.61553 77 (A)--V 0.79656 2.67157 78 (A)--V 0.81390 2.66826 79 (A)--V 0.82017 2.52982 80 (A)--V 0.82525 2.23838 81 (A)--V 0.86525 2.48528 82 (A)--V 0.87621 2.18620 83 (A)--V 0.88069 2.78207 84 (A)--V 0.89221 2.66681 85 (A)--V 0.91517 2.68890 86 (A)--V 0.92182 2.62878 87 (A)--V 0.97026 2.49588 88 (A)--V 1.01174 3.33285 89 (A)--V 1.03628 3.28467 90 (A)--V 1.06253 3.17871 91 (A)--V 1.09140 3.21160 92 (A)--V 1.20365 2.36719 93 (A)--V 1.26616 3.36311 94 (A)--V 1.27831 3.09143 95 (A)--V 1.34617 2.51821 96 (A)--V 1.34960 2.54947 97 (A)--V 1.41831 3.11563 98 (A)--V 1.48862 2.77015 99 (A)--V 1.53821 5.50862 100 (A)--V 1.56763 3.20983 101 (A)--V 1.66532 2.98686 102 (A)--V 1.68220 2.89965 103 (A)--V 1.70659 3.35831 104 (A)--V 1.73928 2.81650 105 (A)--V 1.76469 3.17286 106 (A)--V 1.77123 3.29865 107 (A)--V 1.78070 2.93281 108 (A)--V 1.79646 2.88236 109 (A)--V 1.81372 3.04750 110 (A)--V 1.90287 3.57415 111 (A)--V 1.90989 3.35455 112 (A)--V 1.92761 3.25740 113 (A)--V 1.92893 3.42254 114 (A)--V 1.98741 3.64366 115 (A)--V 2.01143 3.79009 116 (A)--V 2.01257 3.31189 117 (A)--V 2.05247 3.43590 118 (A)--V 2.16466 3.40474 119 (A)--V 2.17095 3.71230 120 (A)--V 2.34326 3.92464 121 (A)--V 2.35142 3.74072 122 (A)--V 2.39718 4.11274 123 (A)--V 2.41583 3.73140 124 (A)--V 2.45790 4.19331 125 (A)--V 2.57135 4.22931 126 (A)--V 2.59388 4.63792 127 (A)--V 2.64430 3.96982 128 (A)--V 2.66426 3.97179 129 (A)--V 2.73741 4.71275 130 (A)--V 2.82065 4.79314 131 (A)--V 2.94449 4.75414 132 (A)--V 2.96819 5.16535 133 (A)--V 3.04528 5.21881 134 (A)--V 3.15214 4.85386 135 (A)--V 3.92338 10.36299 136 (A)--V 4.00070 10.07228 137 (A)--V 4.07372 10.76613 138 (A)--V 4.12526 10.19788 139 (A)--V 4.41555 10.86663 140 (A)--V 4.45697 10.51133 141 (A)--V 4.80185 11.83637 142 (A)--V 8.57050 33.26085 143 (A)--V 72.79989 336.05644 Total kinetic energy from orbitals= 2.912771675941D+03 Exact polarizability: 86.845 0.000 74.368 -0.013 0.004 41.130 Approx polarizability: 123.268 0.000 129.202 -0.019 0.008 63.548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150993 0.000268429 -0.000068873 2 8 0.000114401 -0.000063893 0.000025921 3 7 -0.000074746 -0.000175584 0.000020843 4 35 -0.000046551 -0.000106546 0.000001221 5 6 -0.000058663 0.000015338 0.000022674 6 1 0.000005494 -0.000001667 -0.000003710 7 1 -0.000001599 -0.000010558 0.000004907 8 6 0.000051549 -0.000032128 0.000007757 9 1 -0.000005511 -0.000001460 -0.000004359 10 6 0.000296324 0.000072670 -0.000015949 11 8 -0.000123519 0.000039600 0.000005393 12 1 -0.000006186 -0.000004201 0.000004177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296324 RMS 0.000089172 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000151( 1) 0.000268( 13) -0.000069( 25) 2 O 0.000114( 2) -0.000064( 14) 0.000026( 26) 3 N -0.000075( 3) -0.000176( 15) 0.000021( 27) 4 Br -0.000047( 4) -0.000107( 16) 0.000001( 28) 5 C -0.000059( 5) 0.000015( 17) 0.000023( 29) 6 H 0.000005( 6) -0.000002( 18) -0.000004( 30) 7 H -0.000002( 7) -0.000011( 19) 0.000005( 31) 8 C 0.000052( 8) -0.000032( 20) 0.000008( 32) 9 H -0.000006( 9) -0.000001( 21) -0.000004( 33) 10 C 0.000296( 10) 0.000073( 22) -0.000016( 34) 11 O -0.000124( 11) 0.000040( 23) 0.000005( 35) 12 H -0.000006( 12) -0.000004( 24) 0.000004( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000296324 RMS 0.000089172 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110163568 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) = -2931.73370977 A.U. after 10 cycles Convg = 0.3901D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677308D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.42D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95563 -61.91611 -56.43895 -56.43288 -56.43277 Alpha occ. eigenvalues -- -19.15342 -19.15342 -14.43076 -10.32337 -10.32335 Alpha occ. eigenvalues -- -10.22554 -10.22534 -8.62670 -6.58462 -6.56567 Alpha occ. eigenvalues -- -6.56550 -2.69939 -2.69409 -2.69397 -2.67887 Alpha occ. eigenvalues -- -2.67886 -1.08114 -1.06282 -0.97098 -0.83795 Alpha occ. eigenvalues -- -0.76363 -0.71162 -0.63359 -0.56510 -0.51651 Alpha occ. eigenvalues -- -0.48661 -0.46885 -0.44014 -0.43666 -0.43200 Alpha occ. eigenvalues -- -0.42713 -0.41701 -0.36050 -0.34144 -0.31170 Alpha occ. eigenvalues -- -0.30029 -0.27566 -0.27013 Alpha virt. eigenvalues -- -0.07106 -0.02881 0.01605 0.08323 0.12604 Alpha virt. eigenvalues -- 0.13735 0.15778 0.17166 0.20326 0.20788 Alpha virt. eigenvalues -- 0.26153 0.27114 0.30042 0.32705 0.37870 Alpha virt. eigenvalues -- 0.43108 0.43275 0.44057 0.44807 0.45624 Alpha virt. eigenvalues -- 0.47060 0.50083 0.50718 0.51971 0.57873 Alpha virt. eigenvalues -- 0.59745 0.60389 0.62332 0.63285 0.63463 Alpha virt. eigenvalues -- 0.64824 0.71584 0.73735 0.80184 0.82027 Alpha virt. eigenvalues -- 0.82269 0.82668 0.86994 0.88121 0.88360 Alpha virt. eigenvalues -- 0.89414 0.91958 0.92752 0.97253 1.01390 Alpha virt. eigenvalues -- 1.03825 1.06436 1.09315 1.20793 1.26874 Alpha virt. eigenvalues -- 1.28025 1.34958 1.35175 1.41964 1.49041 Alpha virt. eigenvalues -- 1.53673 1.57064 1.66902 1.68560 1.71014 Alpha virt. eigenvalues -- 1.74196 1.76701 1.77457 1.78340 1.79878 Alpha virt. eigenvalues -- 1.81651 1.90656 1.91336 1.93050 1.93102 Alpha virt. eigenvalues -- 1.99155 2.01351 2.01688 2.05767 2.16754 Alpha virt. eigenvalues -- 2.17459 2.34738 2.35634 2.39937 2.41833 Alpha virt. eigenvalues -- 2.46275 2.57568 2.59578 2.64746 2.66659 Alpha virt. eigenvalues -- 2.74114 2.82310 2.94684 2.97013 3.04730 Alpha virt. eigenvalues -- 3.15476 3.92482 4.00325 4.07608 4.12999 Alpha virt. eigenvalues -- 4.42052 4.46019 4.80499 8.56835 72.79749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.358750 0.614561 0.188541 -0.019391 0.350138 -0.022762 2 O 0.614561 7.973312 -0.082407 0.009288 -0.067897 0.000292 3 N 0.188541 -0.082407 7.411169 0.123159 -0.116461 0.001559 4 Br -0.019391 0.009288 0.123159 34.755200 0.006296 -0.000075 5 C 0.350138 -0.067897 -0.116461 0.006296 5.331765 0.362272 6 H -0.022762 0.000292 0.001559 -0.000075 0.362272 0.500941 7 H -0.022763 0.000297 0.001565 -0.000075 0.362245 -0.022343 8 C -0.037018 0.003341 -0.116461 0.006296 0.238281 -0.024096 9 H 0.001565 -0.000029 0.001562 -0.000075 -0.024092 -0.005312 10 C -0.031375 -0.000250 0.188542 -0.019391 -0.037018 0.001562 11 O -0.000250 -0.000021 -0.082407 0.009288 0.003341 -0.000029 12 H 0.001561 -0.000029 0.001562 -0.000075 -0.024090 0.001988 7 8 9 10 11 12 1 C -0.022763 -0.037018 0.001565 -0.031375 -0.000250 0.001561 2 O 0.000297 0.003341 -0.000029 -0.000250 -0.000021 -0.000029 3 N 0.001565 -0.116461 0.001562 0.188542 -0.082407 0.001562 4 Br -0.000075 0.006296 -0.000075 -0.019391 0.009288 -0.000075 5 C 0.362245 0.238281 -0.024092 -0.037018 0.003341 -0.024090 6 H -0.022343 -0.024096 -0.005312 0.001562 -0.000029 0.001988 7 H 0.500975 -0.024087 0.001986 0.001564 -0.000029 -0.005313 8 C -0.024087 5.331765 0.362266 0.350138 -0.067897 0.362252 9 H 0.001986 0.362266 0.500948 -0.022764 0.000295 -0.022343 10 C 0.001564 0.350138 -0.022764 4.358750 0.614560 -0.022761 11 O -0.000029 -0.067897 0.000295 0.614560 7.973314 0.000295 12 H -0.005313 0.362252 -0.022343 -0.022761 0.000295 0.500968 Mulliken atomic charges: 1 1 C 0.618442 2 O -0.450458 3 N -0.519923 4 Br 0.129557 5 C -0.384780 6 H 0.206003 7 H 0.205978 8 C -0.384780 9 H 0.205993 10 C 0.618442 11 O -0.450460 12 H 0.205987 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.618442 2 O -0.450458 3 N -0.519923 4 Br 0.129557 5 C 0.027200 6 H 0.000000 7 H 0.000000 8 C 0.027200 9 H 0.000000 10 C 0.618442 11 O -0.450460 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.997486 2 O -0.682987 3 N -0.637546 4 Br 0.023143 5 C -0.041206 6 H 0.016956 7 H 0.016955 8 C -0.041205 9 H 0.016963 10 C 0.997482 11 O -0.682988 12 H 0.016947 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.997486 2 O -0.682987 3 N -0.637546 4 Br 0.023143 5 C -0.007295 6 H 0.000000 7 H 0.000000 8 C -0.007295 9 H 0.000000 10 C 0.997482 11 O -0.682988 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.3303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2624 Y= 0.0000 Z= 0.0010 Tot= 3.2624 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0730 YY= -71.1789 ZZ= -55.0079 XY= 0.0001 XZ= -0.0031 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.6803 YY= -14.4257 ZZ= 1.7454 XY= 0.0001 XZ= -0.0031 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.6204 YYY= -0.0001 ZZZ= -0.0104 XYY= 16.4387 XXY= -0.0001 XXZ= -0.0062 XZZ= 10.6415 YZZ= 0.0000 YYZ= -0.0043 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.2395 YYYY= -645.8585 ZZZZ= -64.5944 XXXY= 0.0002 XXXZ= 0.0942 YYYX= 0.0004 YYYZ= -0.0446 ZZZX= 0.1074 ZZZY= -0.0270 XXYY= -229.5549 XXZZ= -149.9087 YYZZ= -96.3986 XXYZ= -0.0113 YYXZ= 0.0364 ZZXY= 0.0000 N-N= 5.887110163568D+02 E-N=-8.150993082089D+03 KE= 2.912773021562D+03 Exact polarizability: 87.131 0.000 74.202 -0.013 0.004 41.050 Approx polarizability: 123.865 0.000 128.746 -0.019 0.008 63.464 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001337207 -0.000733542 -0.000069031 2 8 0.000894317 -0.000085513 0.000025910 3 7 0.000048422 -0.000001568 0.000020894 4 35 0.000083255 0.000000144 0.000001102 5 6 0.000467851 0.000081872 0.000022901 6 1 -0.000039731 -0.000019350 0.000086507 7 1 -0.000050711 -0.000016223 -0.000085413 8 6 0.000468327 -0.000082054 0.000007540 9 1 -0.000043889 0.000017966 0.000085928 10 6 -0.001338094 0.000736477 -0.000015601 11 8 0.000894219 0.000084170 0.000005337 12 1 -0.000046758 0.000017620 -0.000086071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338094 RMS 0.000433964 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110163568 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) = -2931.72947966 A.U. after 10 cycles Convg = 0.3959D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677271D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 4.85D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95192 -61.91235 -56.43530 -56.42907 -56.42897 Alpha occ. eigenvalues -- -19.15784 -19.15784 -14.43287 -10.32831 -10.32829 Alpha occ. eigenvalues -- -10.23711 -10.23691 -8.62294 -6.58118 -6.56173 Alpha occ. eigenvalues -- -6.56155 -2.69587 -2.69045 -2.69032 -2.67482 Alpha occ. eigenvalues -- -2.67482 -1.08526 -1.06725 -0.97408 -0.84325 Alpha occ. eigenvalues -- -0.76610 -0.72015 -0.63919 -0.57016 -0.52574 Alpha occ. eigenvalues -- -0.49153 -0.47557 -0.44375 -0.44293 -0.44064 Alpha occ. eigenvalues -- -0.43368 -0.42639 -0.36915 -0.34143 -0.30701 Alpha occ. eigenvalues -- -0.30521 -0.27504 -0.27450 Alpha virt. eigenvalues -- -0.06812 -0.03445 0.00923 0.06776 0.11289 Alpha virt. eigenvalues -- 0.12266 0.14799 0.16255 0.19229 0.20024 Alpha virt. eigenvalues -- 0.26367 0.26466 0.29629 0.32330 0.37290 Alpha virt. eigenvalues -- 0.43583 0.43750 0.44523 0.45125 0.45498 Alpha virt. eigenvalues -- 0.47187 0.49969 0.50431 0.51032 0.56771 Alpha virt. eigenvalues -- 0.59245 0.59286 0.61706 0.62508 0.62708 Alpha virt. eigenvalues -- 0.64583 0.70872 0.73172 0.79111 0.80747 Alpha virt. eigenvalues -- 0.81755 0.82382 0.86052 0.87125 0.87792 Alpha virt. eigenvalues -- 0.88972 0.91141 0.91613 0.96806 1.00957 Alpha virt. eigenvalues -- 1.03431 1.06070 1.08965 1.19933 1.26359 Alpha virt. eigenvalues -- 1.27638 1.34274 1.34744 1.41695 1.48683 Alpha virt. eigenvalues -- 1.53955 1.56476 1.66161 1.67878 1.70301 Alpha virt. eigenvalues -- 1.73657 1.76231 1.76784 1.77803 1.79412 Alpha virt. eigenvalues -- 1.81092 1.89911 1.90640 1.92469 1.92687 Alpha virt. eigenvalues -- 1.98326 2.00823 2.00942 2.04725 2.16178 Alpha virt. eigenvalues -- 2.16728 2.33912 2.34645 2.39497 2.41333 Alpha virt. eigenvalues -- 2.45303 2.56700 2.59198 2.64114 2.66192 Alpha virt. eigenvalues -- 2.73368 2.81819 2.94212 2.96624 3.04326 Alpha virt. eigenvalues -- 3.14952 3.92192 3.99813 4.07132 4.12051 Alpha virt. eigenvalues -- 4.41054 4.45375 4.79870 8.57265 72.80228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.352626 0.616009 0.194834 -0.020164 0.345243 -0.022170 2 O 0.616009 7.968835 -0.082259 0.008298 -0.068669 0.000469 3 N 0.194834 -0.082259 7.397363 0.131222 -0.119069 0.001532 4 Br -0.020164 0.008298 0.131222 34.718418 0.006218 -0.000070 5 C 0.345243 -0.068669 -0.119069 0.006218 5.345353 0.359879 6 H -0.022170 0.000469 0.001532 -0.000070 0.359879 0.516347 7 H -0.022171 0.000474 0.001539 -0.000070 0.359851 -0.024596 8 C -0.036230 0.003274 -0.119070 0.006218 0.236439 -0.024190 9 H 0.001533 -0.000027 0.001535 -0.000070 -0.024187 -0.005571 10 C -0.031157 -0.000270 0.194834 -0.020164 -0.036230 0.001530 11 O -0.000270 -0.000021 -0.082259 0.008298 0.003274 -0.000027 12 H 0.001528 -0.000027 0.001535 -0.000070 -0.024184 0.002096 7 8 9 10 11 12 1 C -0.022171 -0.036230 0.001533 -0.031157 -0.000270 0.001528 2 O 0.000474 0.003274 -0.000027 -0.000270 -0.000021 -0.000027 3 N 0.001539 -0.119070 0.001535 0.194834 -0.082259 0.001535 4 Br -0.000070 0.006218 -0.000070 -0.020164 0.008298 -0.000070 5 C 0.359851 0.236439 -0.024187 -0.036230 0.003274 -0.024184 6 H -0.024596 -0.024190 -0.005571 0.001530 -0.000027 0.002096 7 H 0.516384 -0.024181 0.002093 0.001531 -0.000027 -0.005572 8 C -0.024181 5.345353 0.359872 0.345243 -0.068670 0.359859 9 H 0.002093 0.359872 0.516362 -0.022172 0.000472 -0.024596 10 C 0.001531 0.345243 -0.022172 4.352626 0.616008 -0.022168 11 O -0.000027 -0.068670 0.000472 0.616008 7.968837 0.000471 12 H -0.005572 0.359859 -0.024596 -0.022168 0.000471 0.516369 Mulliken atomic charges: 1 1 C 0.620388 2 O -0.446084 3 N -0.521735 4 Br 0.161933 5 C -0.383919 6 H 0.194771 7 H 0.194745 8 C -0.383918 9 H 0.194756 10 C 0.620389 11 O -0.446086 12 H 0.194760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.620388 2 O -0.446084 3 N -0.521735 4 Br 0.161933 5 C 0.005598 6 H 0.000000 7 H 0.000000 8 C 0.005597 9 H 0.000000 10 C 0.620389 11 O -0.446086 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.000479 2 O -0.681859 3 N -0.660817 4 Br 0.072665 5 C -0.035191 6 H 0.005326 7 H 0.005323 8 C -0.035190 9 H 0.005328 10 C 1.000476 11 O -0.681860 12 H 0.005319 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.000479 2 O -0.681859 3 N -0.660817 4 Br 0.072665 5 C -0.024543 6 H 0.000000 7 H 0.000000 8 C -0.024542 9 H 0.000000 10 C 1.000476 11 O -0.681860 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1318.0064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4281 Y= 0.0000 Z= 0.0009 Tot= 2.4281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8484 YY= -71.2331 ZZ= -55.0877 XY= 0.0001 XZ= -0.0030 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2080 YY= -14.1767 ZZ= 1.9687 XY= 0.0001 XZ= -0.0030 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.3978 YYY= -0.0001 ZZZ= -0.0108 XYY= 17.7034 XXY= -0.0001 XXZ= -0.0074 XZZ= 11.4073 YZZ= 0.0000 YYZ= -0.0045 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -809.9078 YYYY= -645.6144 ZZZZ= -64.8663 XXXY= 0.0001 XXXZ= 0.0957 YYYX= 0.0003 YYYZ= -0.0444 ZZZX= 0.1081 ZZZY= -0.0271 XXYY= -232.0686 XXZZ= -151.2290 YYZZ= -96.6516 XXYZ= -0.0113 YYXZ= 0.0368 ZZXY= 0.0000 N-N= 5.887110163568D+02 E-N=-8.150787008850D+03 KE= 2.912770379750D+03 Exact polarizability: 86.602 0.000 74.540 -0.013 0.004 41.202 Approx polarizability: 122.777 0.000 129.710 -0.019 0.008 63.636 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001719529 0.001210031 -0.000068704 2 8 -0.000918348 -0.000179163 0.000025928 3 7 -0.000488680 -0.000001569 0.000020804 4 35 -0.000220364 0.000000144 0.000001324 5 6 -0.000490841 0.000052302 0.000022443 6 1 0.000027768 0.000000210 -0.000103719 7 1 0.000016779 0.000002983 0.000105014 8 6 -0.000490358 -0.000052483 0.000007983 9 1 0.000023509 -0.000001282 -0.000104438 10 6 0.001718618 -0.001207099 -0.000016298 11 8 -0.000918443 0.000177824 0.000005449 12 1 0.000020830 -0.000001898 0.000104215 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719529 RMS 0.000562950 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110162534 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) = -2931.73157246 A.U. after 10 cycles Convg = 0.5524D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 7.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95379 -61.91424 -56.43713 -56.43098 -56.43088 Alpha occ. eigenvalues -- -19.15804 -19.15322 -14.43182 -10.32787 -10.32377 Alpha occ. eigenvalues -- -10.23275 -10.22967 -8.62483 -6.58291 -6.56371 Alpha occ. eigenvalues -- -6.56353 -2.69764 -2.69228 -2.69216 -2.67686 Alpha occ. eigenvalues -- -2.67685 -1.08352 -1.06473 -0.97250 -0.84050 Alpha occ. eigenvalues -- -0.76499 -0.71582 -0.63641 -0.56760 -0.52110 Alpha occ. eigenvalues -- -0.48931 -0.47195 -0.44237 -0.43989 -0.43621 Alpha occ. eigenvalues -- -0.43002 -0.42168 -0.36495 -0.34128 -0.30937 Alpha occ. eigenvalues -- -0.30298 -0.27513 -0.27235 Alpha virt. eigenvalues -- -0.06959 -0.03172 0.01279 0.07534 0.11932 Alpha virt. eigenvalues -- 0.13019 0.15288 0.16722 0.20020 0.20170 Alpha virt. eigenvalues -- 0.26306 0.26745 0.29831 0.32528 0.37581 Alpha virt. eigenvalues -- 0.43341 0.43520 0.44286 0.44958 0.45574 Alpha virt. eigenvalues -- 0.47139 0.50010 0.50561 0.51507 0.57319 Alpha virt. eigenvalues -- 0.59492 0.59842 0.61983 0.62925 0.63085 Alpha virt. eigenvalues -- 0.64703 0.71232 0.73450 0.79638 0.81404 Alpha virt. eigenvalues -- 0.81885 0.82638 0.86546 0.87612 0.88080 Alpha virt. eigenvalues -- 0.89212 0.91432 0.92279 0.97027 1.01122 Alpha virt. eigenvalues -- 1.03681 1.06199 1.09193 1.20364 1.26601 Alpha virt. eigenvalues -- 1.27848 1.34567 1.35010 1.41830 1.48862 Alpha virt. eigenvalues -- 1.53820 1.56761 1.66531 1.68216 1.70659 Alpha virt. eigenvalues -- 1.73920 1.76427 1.77156 1.78051 1.79656 Alpha virt. eigenvalues -- 1.81398 1.90286 1.90982 1.92760 1.92902 Alpha virt. eigenvalues -- 1.98740 2.01145 2.01257 2.05247 2.16465 Alpha virt. eigenvalues -- 2.17096 2.34322 2.35142 2.39720 2.41584 Alpha virt. eigenvalues -- 2.45791 2.57134 2.59389 2.64402 2.66454 Alpha virt. eigenvalues -- 2.73740 2.82065 2.94422 2.96836 3.04537 Alpha virt. eigenvalues -- 3.15216 3.92337 4.00060 4.07380 4.12526 Alpha virt. eigenvalues -- 4.41556 4.45696 4.80186 8.57049 72.79988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.358070 0.615961 0.186760 -0.019135 0.347354 -0.022166 2 O 0.615961 7.960087 -0.082024 0.008982 -0.067937 0.000309 3 N 0.186760 -0.082024 7.404134 0.127319 -0.118773 0.001571 4 Br -0.019135 0.008982 0.127319 34.736623 0.006286 -0.000074 5 C 0.347354 -0.067937 -0.118773 0.006286 5.337977 0.361942 6 H -0.022166 0.000309 0.001571 -0.000074 0.361942 0.502973 7 H -0.022167 0.000314 0.001577 -0.000074 0.361915 -0.022663 8 C -0.036359 0.003331 -0.116787 0.006232 0.237291 -0.024481 9 H 0.001544 -0.000028 0.001524 -0.000071 -0.023798 -0.005443 10 C -0.031246 -0.000255 0.196613 -0.020422 -0.036904 0.001552 11 O -0.000266 -0.000021 -0.082620 0.008596 0.003284 -0.000028 12 H 0.001539 -0.000028 0.001523 -0.000071 -0.023795 0.002043 7 8 9 10 11 12 1 C -0.022167 -0.036359 0.001544 -0.031246 -0.000266 0.001539 2 O 0.000314 0.003331 -0.000028 -0.000255 -0.000021 -0.000028 3 N 0.001577 -0.116787 0.001524 0.196613 -0.082620 0.001523 4 Br -0.000074 0.006232 -0.000071 -0.020422 0.008596 -0.000071 5 C 0.361915 0.237291 -0.023798 -0.036904 0.003284 -0.023795 6 H -0.022663 -0.024481 -0.005443 0.001552 -0.000028 0.002043 7 H 0.503002 -0.024472 0.002040 0.001554 -0.000028 -0.005444 8 C -0.024472 5.338795 0.360268 0.348382 -0.068608 0.360255 9 H 0.002040 0.360268 0.514284 -0.022795 0.000453 -0.024263 10 C 0.001554 0.348382 -0.022795 4.353148 0.614512 -0.022792 11 O -0.000028 -0.068608 0.000453 0.614512 7.982138 0.000452 12 H -0.005444 0.360255 -0.024263 -0.022792 0.000452 0.514292 Mulliken atomic charges: 1 1 C 0.620113 2 O -0.438690 3 N -0.520818 4 Br 0.145809 5 C -0.384843 6 H 0.204466 7 H 0.204445 8 C -0.383845 9 H 0.196286 10 C 0.618654 11 O -0.457864 12 H 0.196289 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.620113 2 O -0.438690 3 N -0.520818 4 Br 0.145809 5 C 0.024068 6 H 0.000000 7 H 0.000000 8 C 0.008729 9 H 0.000000 10 C 0.618654 11 O -0.457864 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.994177 2 O -0.667469 3 N -0.649410 4 Br 0.048188 5 C -0.040513 6 H 0.015170 7 H 0.015172 8 C -0.035938 9 H 0.007109 10 C 1.003798 11 O -0.697382 12 H 0.007099 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.994177 2 O -0.667469 3 N -0.649410 4 Br 0.048188 5 C -0.010171 6 H 0.000000 7 H 0.000000 8 C -0.021730 9 H 0.000000 10 C 1.003798 11 O -0.697382 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.6682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8442 Y= -0.3572 Z= 0.0010 Tot= 2.8666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4596 YY= -71.2068 ZZ= -55.0477 XY= 0.2576 XZ= -0.0031 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4451 YY= -14.3021 ZZ= 1.8570 XY= 0.2576 XZ= -0.0031 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5157 YYY= -2.0843 ZZZ= -0.0107 XYY= 17.0720 XXY= -0.9862 XXZ= -0.0068 XZZ= 11.0248 YZZ= -0.2112 YYZ= -0.0046 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5497 YYYY= -645.7446 ZZZZ= -64.7299 XXXY= 1.9846 XXXZ= 0.0948 YYYX= 1.4740 YYYZ= -0.0448 ZZZX= 0.1079 ZZZY= -0.0272 XXYY= -230.8121 XXZZ= -150.5673 YYZZ= -96.5253 XXYZ= -0.0117 YYXZ= 0.0366 ZZXY= 0.2723 N-N= 5.887110162534D+02 E-N=-8.150889954653D+03 KE= 2.912771669082D+03 Exact polarizability: 86.848 -0.169 74.368 -0.013 0.004 41.125 Approx polarizability: 123.284 -0.426 129.221 -0.019 0.008 63.549 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110723 -0.003369606 -0.000069193 2 8 -0.000539537 0.002169763 0.000026520 3 7 -0.000195112 0.003044810 0.000021026 4 35 -0.000110743 -0.000213479 0.000001213 5 6 -0.000156763 -0.000008387 0.000022664 6 1 0.000051963 -0.000036450 0.000098323 7 1 0.000041082 -0.000033397 -0.000097163 8 6 0.000141494 -0.000123847 0.000007730 9 1 -0.000058463 -0.000017864 -0.000111624 10 6 0.000472219 -0.003880720 -0.000016243 11 8 0.000525726 0.002487621 0.000005270 12 1 -0.000061143 -0.000018442 0.000111477 ------------------------------------------------------------------- Cartesian Forces: Max 0.003880720 RMS 0.001149943 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110164603 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) = -2931.73157240 A.U. after 10 cycles Convg = 0.5521D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95379 -61.91424 -56.43713 -56.43098 -56.43088 Alpha occ. eigenvalues -- -19.15804 -19.15322 -14.43182 -10.32787 -10.32377 Alpha occ. eigenvalues -- -10.23275 -10.22967 -8.62483 -6.58291 -6.56371 Alpha occ. eigenvalues -- -6.56353 -2.69764 -2.69228 -2.69216 -2.67686 Alpha occ. eigenvalues -- -2.67685 -1.08352 -1.06473 -0.97250 -0.84050 Alpha occ. eigenvalues -- -0.76499 -0.71582 -0.63641 -0.56760 -0.52110 Alpha occ. eigenvalues -- -0.48931 -0.47195 -0.44237 -0.43989 -0.43621 Alpha occ. eigenvalues -- -0.43002 -0.42168 -0.36495 -0.34128 -0.30937 Alpha occ. eigenvalues -- -0.30298 -0.27513 -0.27235 Alpha virt. eigenvalues -- -0.06959 -0.03172 0.01279 0.07534 0.11932 Alpha virt. eigenvalues -- 0.13019 0.15288 0.16722 0.20020 0.20170 Alpha virt. eigenvalues -- 0.26306 0.26745 0.29831 0.32528 0.37581 Alpha virt. eigenvalues -- 0.43341 0.43520 0.44286 0.44958 0.45574 Alpha virt. eigenvalues -- 0.47139 0.50010 0.50561 0.51507 0.57319 Alpha virt. eigenvalues -- 0.59492 0.59842 0.61983 0.62925 0.63085 Alpha virt. eigenvalues -- 0.64703 0.71232 0.73450 0.79638 0.81404 Alpha virt. eigenvalues -- 0.81885 0.82638 0.86546 0.87612 0.88080 Alpha virt. eigenvalues -- 0.89212 0.91432 0.92279 0.97027 1.01122 Alpha virt. eigenvalues -- 1.03681 1.06199 1.09193 1.20364 1.26601 Alpha virt. eigenvalues -- 1.27848 1.34567 1.35010 1.41830 1.48862 Alpha virt. eigenvalues -- 1.53820 1.56761 1.66531 1.68216 1.70659 Alpha virt. eigenvalues -- 1.73920 1.76427 1.77157 1.78051 1.79656 Alpha virt. eigenvalues -- 1.81398 1.90286 1.90982 1.92760 1.92902 Alpha virt. eigenvalues -- 1.98740 2.01145 2.01257 2.05247 2.16465 Alpha virt. eigenvalues -- 2.17096 2.34322 2.35142 2.39720 2.41584 Alpha virt. eigenvalues -- 2.45791 2.57134 2.59389 2.64402 2.66454 Alpha virt. eigenvalues -- 2.73740 2.82065 2.94422 2.96836 3.04537 Alpha virt. eigenvalues -- 3.15216 3.92337 4.00060 4.07380 4.12526 Alpha virt. eigenvalues -- 4.41556 4.45696 4.80186 8.57049 72.79988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353148 0.614513 0.196613 -0.020422 0.348382 -0.022793 2 O 0.614513 7.982135 -0.082620 0.008596 -0.068608 0.000450 3 N 0.196613 -0.082620 7.404134 0.127319 -0.116787 0.001520 4 Br -0.020422 0.008596 0.127319 34.736623 0.006232 -0.000071 5 C 0.348382 -0.068608 -0.116787 0.006232 5.338795 0.360275 6 H -0.022793 0.000450 0.001520 -0.000071 0.360275 0.514267 7 H -0.022794 0.000455 0.001527 -0.000071 0.360247 -0.024263 8 C -0.036904 0.003284 -0.118773 0.006286 0.237291 -0.023800 9 H 0.001555 -0.000028 0.001575 -0.000074 -0.024478 -0.005443 10 C -0.031246 -0.000266 0.186760 -0.019135 -0.036359 0.001540 11 O -0.000255 -0.000021 -0.082024 0.008982 0.003331 -0.000028 12 H 0.001551 -0.000028 0.001574 -0.000074 -0.024476 0.002043 7 8 9 10 11 12 1 C -0.022794 -0.036904 0.001555 -0.031246 -0.000255 0.001551 2 O 0.000455 0.003284 -0.000028 -0.000266 -0.000021 -0.000028 3 N 0.001527 -0.118773 0.001575 0.186760 -0.082024 0.001574 4 Br -0.000071 0.006286 -0.000074 -0.019135 0.008982 -0.000074 5 C 0.360247 0.237291 -0.024478 -0.036359 0.003331 -0.024476 6 H -0.024263 -0.023800 -0.005443 0.001540 -0.000028 0.002043 7 H 0.514309 -0.023792 0.002040 0.001542 -0.000028 -0.005444 8 C -0.023792 5.337978 0.361936 0.347353 -0.067938 0.361922 9 H 0.002040 0.361936 0.502978 -0.022168 0.000312 -0.022663 10 C 0.001542 0.347353 -0.022168 4.358070 0.615960 -0.022165 11 O -0.000028 -0.067938 0.000312 0.615960 7.960090 0.000311 12 H -0.005444 0.361922 -0.022663 -0.022165 0.000311 0.502997 Mulliken atomic charges: 1 1 C 0.618653 2 O -0.457862 3 N -0.520818 4 Br 0.145809 5 C -0.383846 6 H 0.196303 7 H 0.196272 8 C -0.384843 9 H 0.204458 10 C 0.620113 11 O -0.438692 12 H 0.204453 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.618653 2 O -0.457862 3 N -0.520818 4 Br 0.145809 5 C 0.008729 6 H 0.000000 7 H 0.000000 8 C 0.024068 9 H 0.000000 10 C 0.620113 11 O -0.438692 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 1.003801 2 O -0.697381 3 N -0.649410 4 Br 0.048188 5 C -0.035939 6 H 0.007107 7 H 0.007101 8 C -0.040512 9 H 0.015179 10 C 0.994173 11 O -0.667470 12 H 0.015163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.003801 2 O -0.697381 3 N -0.649410 4 Br 0.048188 5 C -0.021731 6 H 0.000000 7 H 0.000000 8 C -0.010171 9 H 0.000000 10 C 0.994173 11 O -0.667470 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.6682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8442 Y= 0.3572 Z= 0.0010 Tot= 2.8665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4596 YY= -71.2068 ZZ= -55.0477 XY= -0.2575 XZ= -0.0031 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4451 YY= -14.3021 ZZ= 1.8570 XY= -0.2575 XZ= -0.0031 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5157 YYY= 2.0840 ZZZ= -0.0105 XYY= 17.0720 XXY= 0.9860 XXZ= -0.0068 XZZ= 11.0248 YZZ= 0.2112 YYZ= -0.0043 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5497 YYYY= -645.7446 ZZZZ= -64.7299 XXXY= -1.9843 XXXZ= 0.0951 YYYX= -1.4733 YYYZ= -0.0441 ZZZX= 0.1076 ZZZY= -0.0268 XXYY= -230.8121 XXZZ= -150.5673 YYZZ= -96.5253 XXYZ= -0.0109 YYXZ= 0.0366 ZZXY= -0.2722 N-N= 5.887110164603D+02 E-N=-8.150889954890D+03 KE= 2.912771669089D+03 Exact polarizability: 86.848 0.169 74.368 -0.013 0.004 41.125 Approx polarizability: 123.284 0.425 129.221 -0.019 0.008 63.549 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473112 0.003883659 -0.000068529 2 8 0.000525830 -0.002488959 0.000025305 3 7 -0.000195109 -0.003047946 0.000020659 4 35 -0.000110741 0.000213768 0.000001225 5 6 0.000141012 0.000123662 0.000022671 6 1 -0.000054157 0.000016739 -0.000110972 7 1 -0.000065244 0.000019580 0.000112210 8 6 -0.000156286 0.000008210 0.000007790 9 1 0.000047859 0.000035122 0.000097672 10 6 -0.000111629 0.003372533 -0.000015652 11 8 -0.000539627 -0.002171106 0.000005512 12 1 0.000044979 0.000034737 -0.000097892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883659 RMS 0.001150849 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110163568 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) = -2931.73151235 A.U. after 9 cycles Convg = 0.4617D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95378 -61.91423 -56.43713 -56.43098 -56.43088 Alpha occ. eigenvalues -- -19.15563 -19.15562 -14.43181 -10.32584 -10.32582 Alpha occ. eigenvalues -- -10.23132 -10.23112 -8.62483 -6.58290 -6.56370 Alpha occ. eigenvalues -- -6.56353 -2.69764 -2.69228 -2.69215 -2.67685 Alpha occ. eigenvalues -- -2.67684 -1.08320 -1.06503 -0.97251 -0.84049 Alpha occ. eigenvalues -- -0.76497 -0.71584 -0.63641 -0.56759 -0.52106 Alpha occ. eigenvalues -- -0.48903 -0.47217 -0.44199 -0.43982 -0.43625 Alpha occ. eigenvalues -- -0.43045 -0.42175 -0.36488 -0.34140 -0.30936 Alpha occ. eigenvalues -- -0.30275 -0.27513 -0.27259 Alpha virt. eigenvalues -- -0.06959 -0.03162 0.01267 0.07539 0.11954 Alpha virt. eigenvalues -- 0.12997 0.15287 0.16722 0.20020 0.20172 Alpha virt. eigenvalues -- 0.26306 0.26744 0.29834 0.32521 0.37580 Alpha virt. eigenvalues -- 0.43336 0.43527 0.44290 0.44959 0.45574 Alpha virt. eigenvalues -- 0.47137 0.50011 0.50561 0.51508 0.57324 Alpha virt. eigenvalues -- 0.59492 0.59841 0.62013 0.62894 0.63081 Alpha virt. eigenvalues -- 0.64704 0.71229 0.73450 0.79654 0.81388 Alpha virt. eigenvalues -- 0.82017 0.82525 0.86518 0.87627 0.88066 Alpha virt. eigenvalues -- 0.89222 0.91519 0.92184 0.97026 1.01174 Alpha virt. eigenvalues -- 1.03629 1.06252 1.09140 1.20365 1.26616 Alpha virt. eigenvalues -- 1.27831 1.34617 1.34960 1.41831 1.48862 Alpha virt. eigenvalues -- 1.53821 1.56762 1.66531 1.68221 1.70658 Alpha virt. eigenvalues -- 1.73927 1.76469 1.77122 1.78070 1.79646 Alpha virt. eigenvalues -- 1.81372 1.90286 1.90988 1.92761 1.92893 Alpha virt. eigenvalues -- 1.98741 2.01143 2.01256 2.05246 2.16465 Alpha virt. eigenvalues -- 2.17094 2.34325 2.35141 2.39718 2.41583 Alpha virt. eigenvalues -- 2.45790 2.57134 2.59388 2.64429 2.66425 Alpha virt. eigenvalues -- 2.73741 2.82065 2.94448 2.96818 3.04528 Alpha virt. eigenvalues -- 3.15214 3.92338 4.00070 4.07372 4.12525 Alpha virt. eigenvalues -- 4.41554 4.45696 4.80185 8.57049 72.79988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.355570 0.615262 0.191671 -0.019786 0.347874 -0.021977 2 O 0.615262 7.971083 -0.082319 0.008789 -0.068273 0.000367 3 N 0.191671 -0.082319 7.404174 0.127344 -0.117781 0.001476 4 Br -0.019786 0.008789 0.127344 34.736616 0.006258 -0.000072 5 C 0.347874 -0.068273 -0.117781 0.006258 5.338311 0.362052 6 H -0.021977 0.000367 0.001476 -0.000072 0.362052 0.499619 7 H -0.022977 0.000395 0.001624 -0.000073 0.360079 -0.023450 8 C -0.036637 0.003308 -0.117781 0.006258 0.237421 -0.023573 9 H 0.001506 -0.000027 0.001480 -0.000072 -0.023570 -0.005284 10 C -0.031237 -0.000260 0.191674 -0.019786 -0.036637 0.001503 11 O -0.000260 -0.000021 -0.082319 0.008789 0.003308 -0.000027 12 H 0.001589 -0.000029 0.001620 -0.000073 -0.024721 0.002042 7 8 9 10 11 12 1 C -0.022977 -0.036637 0.001506 -0.031237 -0.000260 0.001589 2 O 0.000395 0.003308 -0.000027 -0.000260 -0.000021 -0.000029 3 N 0.001624 -0.117781 0.001480 0.191674 -0.082319 0.001620 4 Br -0.000073 0.006258 -0.000072 -0.019786 0.008789 -0.000073 5 C 0.360079 0.237421 -0.023570 -0.036637 0.003308 -0.024721 6 H -0.023450 -0.023573 -0.005284 0.001503 -0.000027 0.002042 7 H 0.517720 -0.024718 0.002040 0.001593 -0.000029 -0.005605 8 C -0.024718 5.338313 0.362044 0.347874 -0.068273 0.360086 9 H 0.002040 0.362044 0.499635 -0.021979 0.000370 -0.023451 10 C 0.001593 0.347874 -0.021979 4.355564 0.615262 -0.022975 11 O -0.000029 -0.068273 0.000370 0.615262 7.971088 0.000393 12 H -0.005605 0.360086 -0.023451 -0.022975 0.000393 0.517715 Mulliken atomic charges: 1 1 C 0.619402 2 O -0.448275 3 N -0.520864 4 Br 0.145810 5 C -0.384322 6 H 0.207325 7 H 0.193401 8 C -0.384322 9 H 0.207309 10 C 0.619407 11 O -0.448280 12 H 0.193409 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.619402 2 O -0.448275 3 N -0.520864 4 Br 0.145810 5 C 0.016404 6 H 0.000000 7 H 0.000000 8 C 0.016395 9 H 0.000000 10 C 0.619407 11 O -0.448280 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999150 2 O -0.682464 3 N -0.649723 4 Br 0.048281 5 C -0.038235 6 H 0.016332 7 H 0.005943 8 C -0.038232 9 H 0.016334 10 C 0.999150 11 O -0.682469 12 H 0.005933 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999150 2 O -0.682464 3 N -0.649723 4 Br 0.048281 5 C -0.015960 6 H 0.000000 7 H 0.000000 8 C -0.015965 9 H 0.000000 10 C 0.999150 11 O -0.682469 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.6681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8444 Y= -0.0001 Z= -0.1965 Tot= 2.8511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4596 YY= -71.2063 ZZ= -55.0481 XY= 0.0001 XZ= 0.1912 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4450 YY= -14.3016 ZZ= 1.8566 XY= 0.0001 XZ= 0.1912 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5160 YYY= -0.0002 ZZZ= -0.3522 XYY= 17.0719 XXY= 0.0000 XXZ= -0.9559 XZZ= 11.0255 YZZ= -0.0001 YYZ= -0.3677 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5525 YYYY= -645.7388 ZZZZ= -64.7318 XXXY= 0.0000 XXXZ= 2.0655 YYYX= 0.0002 YYYZ= -0.0445 ZZZX= 0.5416 ZZZY= -0.0270 XXYY= -230.8118 XXZZ= -150.5706 YYZZ= -96.5257 XXYZ= -0.0113 YYXZ= 0.5431 ZZXY= 0.0003 N-N= 5.887110163568D+02 E-N=-8.150889869490D+03 KE= 2.912771619957D+03 Exact polarizability: 86.841 0.000 74.364 -0.089 0.004 41.126 Approx polarizability: 123.269 0.000 129.203 -0.094 0.008 63.550 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186626 0.000244795 -0.000577834 2 8 -0.000012520 -0.000130959 0.000659215 3 7 -0.000191342 -0.000001285 0.000388002 4 35 -0.000115235 0.000000148 -0.000210041 5 6 -0.000006105 0.000063511 -0.000173845 6 1 0.000061137 0.000055570 -0.000013835 7 1 -0.000075594 -0.000068400 0.000009263 8 6 -0.000005838 -0.000063652 -0.000188779 9 1 0.000056969 -0.000056831 -0.000014654 10 6 0.000186101 -0.000242288 -0.000524909 11 8 -0.000012636 0.000129774 0.000638692 12 1 -0.000071563 0.000069617 0.000008726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000659215 RMS 0.000237295 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. 143 basis functions, 295 primitive gaussians, 143 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 588.7110163568 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 143 RedAO= T NBF= 143 NBsUse= 143 1.00D-06 NBFU= 143 The nuclear repulsion energy is now 588.7110163568 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) = -2931.73151381 A.U. after 9 cycles Convg = 0.4660D-08 -V/T = 2.0065 S**2 = 0.0000 Range of M.O.s used for correlation: 1 143 NBasis= 143 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 143 NOA= 43 NOB= 43 NVA= 100 NVB= 100 **** Warning!!: The largest alpha MO coefficient is 0.19677290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 41 with in-core refinement. Isotropic polarizability for W= 0.000000 67.44 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.95379 -61.91424 -56.43713 -56.43098 -56.43088 Alpha occ. eigenvalues -- -19.15562 -19.15562 -14.43181 -10.32584 -10.32582 Alpha occ. eigenvalues -- -10.23131 -10.23111 -8.62483 -6.58290 -6.56371 Alpha occ. eigenvalues -- -6.56353 -2.69764 -2.69228 -2.69215 -2.67685 Alpha occ. eigenvalues -- -2.67685 -1.08319 -1.06503 -0.97251 -0.84049 Alpha occ. eigenvalues -- -0.76497 -0.71584 -0.63640 -0.56759 -0.52106 Alpha occ. eigenvalues -- -0.48903 -0.47217 -0.44199 -0.43982 -0.43625 Alpha occ. eigenvalues -- -0.43045 -0.42175 -0.36487 -0.34140 -0.30937 Alpha occ. eigenvalues -- -0.30275 -0.27513 -0.27259 Alpha virt. eigenvalues -- -0.06959 -0.03162 0.01267 0.07540 0.11954 Alpha virt. eigenvalues -- 0.12997 0.15287 0.16722 0.20020 0.20172 Alpha virt. eigenvalues -- 0.26306 0.26745 0.29835 0.32522 0.37580 Alpha virt. eigenvalues -- 0.43336 0.43527 0.44290 0.44959 0.45575 Alpha virt. eigenvalues -- 0.47137 0.50011 0.50561 0.51509 0.57324 Alpha virt. eigenvalues -- 0.59493 0.59841 0.62013 0.62894 0.63081 Alpha virt. eigenvalues -- 0.64704 0.71229 0.73450 0.79655 0.81388 Alpha virt. eigenvalues -- 0.82017 0.82525 0.86519 0.87626 0.88066 Alpha virt. eigenvalues -- 0.89222 0.91519 0.92184 0.97026 1.01174 Alpha virt. eigenvalues -- 1.03629 1.06252 1.09140 1.20365 1.26616 Alpha virt. eigenvalues -- 1.27831 1.34617 1.34960 1.41831 1.48862 Alpha virt. eigenvalues -- 1.53821 1.56762 1.66531 1.68221 1.70659 Alpha virt. eigenvalues -- 1.73928 1.76469 1.77123 1.78070 1.79646 Alpha virt. eigenvalues -- 1.81372 1.90287 1.90988 1.92761 1.92893 Alpha virt. eigenvalues -- 1.98741 2.01143 2.01256 2.05247 2.16465 Alpha virt. eigenvalues -- 2.17094 2.34325 2.35141 2.39718 2.41583 Alpha virt. eigenvalues -- 2.45790 2.57134 2.59388 2.64429 2.66426 Alpha virt. eigenvalues -- 2.73741 2.82065 2.94448 2.96819 3.04528 Alpha virt. eigenvalues -- 3.15214 3.92338 4.00070 4.07372 4.12525 Alpha virt. eigenvalues -- 4.41554 4.45697 4.80185 8.57049 72.79988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.355555 0.615262 0.191675 -0.019786 0.347876 -0.022976 2 O 0.615262 7.971088 -0.082319 0.008789 -0.068272 0.000391 3 N 0.191675 -0.082319 7.404174 0.127342 -0.117780 0.001617 4 Br -0.019786 0.008789 0.127342 34.736627 0.006258 -0.000073 5 C 0.347876 -0.068272 -0.117780 0.006258 5.338309 0.360107 6 H -0.022976 0.000391 0.001617 -0.000073 0.360107 0.517687 7 H -0.021978 0.000372 0.001483 -0.000072 0.362024 -0.023451 8 C -0.036637 0.003308 -0.117780 0.006258 0.237421 -0.024727 9 H 0.001594 -0.000029 0.001621 -0.000073 -0.024723 -0.005605 10 C -0.031238 -0.000260 0.191672 -0.019786 -0.036637 0.001591 11 O -0.000260 -0.000021 -0.082319 0.008789 0.003308 -0.000029 12 H 0.001501 -0.000027 0.001479 -0.000072 -0.023567 0.002042 7 8 9 10 11 12 1 C -0.021978 -0.036637 0.001594 -0.031238 -0.000260 0.001501 2 O 0.000372 0.003308 -0.000029 -0.000260 -0.000021 -0.000027 3 N 0.001483 -0.117780 0.001621 0.191672 -0.082319 0.001479 4 Br -0.000072 0.006258 -0.000073 -0.019786 0.008789 -0.000072 5 C 0.362024 0.237421 -0.024723 -0.036637 0.003308 -0.023567 6 H -0.023451 -0.024727 -0.005605 0.001591 -0.000029 0.002042 7 H 0.499656 -0.023564 0.002040 0.001504 -0.000027 -0.005284 8 C -0.023564 5.338307 0.360101 0.347876 -0.068273 0.362032 9 H 0.002040 0.360101 0.517692 -0.022978 0.000393 -0.023450 10 C 0.001504 0.347876 -0.022978 4.355562 0.615261 -0.021976 11 O -0.000027 -0.068273 0.000393 0.615261 7.971089 0.000369 12 H -0.005284 0.362032 -0.023450 -0.021976 0.000369 0.499640 Mulliken atomic charges: 1 1 C 0.619412 2 O -0.448282 3 N -0.520865 4 Br 0.145800 5 C -0.384323 6 H 0.193425 7 H 0.207297 8 C -0.384323 9 H 0.193417 10 C 0.619408 11 O -0.448281 12 H 0.207314 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.619412 2 O -0.448282 3 N -0.520865 4 Br 0.145800 5 C 0.016399 6 H 0.000000 7 H 0.000000 8 C 0.016408 9 H 0.000000 10 C 0.619408 11 O -0.448281 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.999156 2 O -0.682470 3 N -0.649716 4 Br 0.048266 5 C -0.038235 6 H 0.005943 7 H 0.016329 8 C -0.038236 9 H 0.005953 10 C 0.999150 11 O -0.682467 12 H 0.016327 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.999156 2 O -0.682470 3 N -0.649716 4 Br 0.048266 5 C -0.015963 6 H 0.000000 7 H 0.000000 8 C -0.015956 9 H 0.000000 10 C 0.999150 11 O -0.682467 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1317.6680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8445 Y= 0.0000 Z= 0.1985 Tot= 2.8514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4596 YY= -71.2064 ZZ= -55.0479 XY= 0.0000 XZ= -0.1974 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4450 YY= -14.3017 ZZ= 1.8567 XY= 0.0000 XZ= -0.1974 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 40.5153 YYY= -0.0001 ZZZ= 0.3310 XYY= 17.0718 XXY= -0.0001 XXZ= 0.9423 XZZ= 11.0246 YZZ= 0.0001 YYZ= 0.3589 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -803.5526 YYYY= -645.7392 ZZZZ= -64.7309 XXXY= 0.0003 XXXZ= -1.8756 YYYX= 0.0005 YYYZ= -0.0445 ZZZX= -0.3261 ZZZY= -0.0270 XXYY= -230.8116 XXZZ= -150.5688 YYZZ= -96.5252 XXYZ= -0.0113 YYXZ= -0.4699 ZZXY= -0.0003 N-N= 5.887110163568D+02 E-N=-8.150889917265D+03 KE= 2.912771618304D+03 Exact polarizability: 86.842 0.000 74.364 0.063 0.004 41.125 Approx polarizability: 123.269 0.000 129.202 0.055 0.008 63.550 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186663 0.000244521 0.000440097 2 8 -0.000012508 -0.000130896 -0.000607380 3 7 -0.000191566 -0.000001853 -0.000346318 4 35 -0.000115059 0.000000141 0.000212469 5 6 -0.000006050 0.000063441 0.000219202 6 1 -0.000064545 -0.000071318 -0.000008170 7 1 0.000050220 0.000058559 0.000015125 8 6 -0.000005357 -0.000063663 0.000204270 9 1 -0.000068782 0.000070112 -0.000008629 10 6 0.000185390 -0.000241159 0.000493018 11 8 -0.000012587 0.000129398 -0.000627908 12 1 0.000054181 -0.000057284 0.000014225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000627908 RMS 0.000221476 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= 2 Difference= 3.5418593875D-04 Isotropic polarizability= 67.45 Bohr**3. 1 2 3 1 0.868504D+02 2 -0.352736D-04 0.743646D+02 3 -0.132513D-01 0.410151D-02 0.411251D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 8.3234877482D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 3.2349151856D-03 Max difference in off-diagonal hyperpolarizabilities= 1.2412590212D-02 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.139872D+03 K= 2 block: 1 2 1 -0.101634D-02 2 -0.894625D+02 -0.189272D-02 K= 3 block: 1 2 3 1 -0.409049D-01 2 0.534194D-02 0.327809D-01 3 -0.400887D+02 -0.700263D-04 0.277702D-01 Full mass-weighted force constant matrix: Low frequencies --- -12.3564 -9.4356 -0.0161 0.0042 0.0082 2.6373 Low frequencies --- 66.6990 100.9336 164.6316 Diagonal vibrational polarizability: 7.3194631 15.6186377 30.2868223 Diagonal vibrational hyperpolarizability: -6.8445004 -0.0007622 0.0679331 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 -- 66.6794 100.9296 164.6300 Red. masses -- 1.7912 7.3311 16.2607 Frc consts -- 0.0047 0.0440 0.2597 IR Inten -- 0.0000 10.8316 2.1096 Raman Activ -- 0.0731 0.1353 2.0310 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 0.07 -0.15 -0.22 0.00 2 8 0.00 0.00 0.08 0.00 0.00 0.39 -0.41 -0.32 0.00 3 7 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 -0.29 -0.02 4 35 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.23 0.00 5 6 0.00 0.00 -0.17 0.00 0.00 -0.22 -0.10 0.04 0.00 6 1 0.19 0.22 -0.38 0.19 0.01 -0.33 -0.17 0.11 0.01 7 1 -0.19 -0.22 -0.38 -0.19 -0.01 -0.33 -0.16 0.11 0.01 8 6 0.00 0.00 0.17 0.00 0.00 -0.22 0.10 0.04 0.00 9 1 -0.19 0.22 0.38 0.19 -0.01 -0.33 0.16 0.11 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.07 0.15 -0.22 0.00 11 8 0.00 0.00 -0.08 0.00 0.00 0.39 0.41 -0.32 0.00 12 1 0.19 -0.22 0.38 -0.19 0.01 -0.33 0.17 0.11 0.01 4 5 6 A A A Frequencies -- 165.0181 268.6183 470.1674 Red. masses -- 7.7712 21.3942 9.1242 Frc consts -- 0.1247 0.9095 1.1884 IR Inten -- 0.5455 4.2177 7.9231 Raman Activ -- 0.0143 5.3830 10.2053 Depolar (P) -- 0.7500 0.2181 0.4775 Depolar (U) -- 0.8571 0.3581 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.19 0.02 0.00 -0.16 0.07 0.00 2 8 0.00 0.00 -0.08 -0.55 -0.11 0.00 0.25 0.25 0.00 3 7 0.00 0.00 0.64 0.01 0.00 0.00 -0.20 0.00 0.00 4 35 0.00 0.00 -0.07 0.34 0.00 0.00 0.10 0.00 0.00 5 6 0.00 0.00 -0.15 -0.19 0.04 0.00 -0.34 -0.03 0.00 6 1 0.22 0.01 -0.27 -0.16 0.00 0.00 -0.32 -0.03 -0.01 7 1 -0.22 0.00 -0.27 -0.16 0.00 0.00 -0.32 -0.03 0.01 8 6 0.00 0.00 -0.15 -0.19 -0.04 0.00 -0.34 0.03 0.00 9 1 0.22 0.00 -0.27 -0.16 0.00 0.00 -0.32 0.03 -0.01 10 6 0.00 0.00 0.14 -0.19 -0.02 0.00 -0.16 -0.07 0.00 11 8 0.00 0.00 -0.08 -0.55 0.11 0.00 0.25 -0.25 0.00 12 1 -0.22 0.01 -0.27 -0.16 0.00 0.00 -0.32 0.03 0.01 7 8 9 A A A Frequencies -- 558.5940 562.8155 563.2767 Red. masses -- 4.3232 3.3242 2.3495 Frc consts -- 0.7948 0.6204 0.4392 IR Inten -- 1.4015 0.0000 6.4459 Raman Activ -- 1.8978 1.3929 0.6244 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 -0.06 -0.13 0.00 0.00 0.00 0.29 0.00 0.00 0.19 2 8 0.21 -0.03 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 3 7 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 4 35 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.15 0.18 0.00 0.00 0.00 0.07 0.00 0.00 0.03 6 1 -0.28 0.32 0.00 0.42 -0.01 -0.16 0.38 0.13 -0.25 7 1 -0.28 0.32 0.00 -0.42 0.01 -0.16 -0.38 -0.13 -0.25 8 6 0.15 0.18 0.00 0.00 0.00 -0.07 0.00 0.00 0.03 9 1 0.28 0.32 0.00 -0.42 -0.01 0.16 0.38 -0.13 -0.25 10 6 0.06 -0.13 0.00 0.00 0.00 -0.29 0.00 0.00 0.20 11 8 -0.21 -0.03 0.00 0.00 0.00 0.12 0.00 0.00 -0.08 12 1 0.28 0.32 0.00 0.42 0.01 0.16 -0.38 0.13 -0.25 10 11 12 A A A Frequencies -- 629.1694 645.6201 834.2217 Red. masses -- 10.9511 6.4940 1.4987 Frc consts -- 2.5541 1.5948 0.6145 IR Inten -- 26.3912 44.5514 13.8298 Raman Activ -- 23.7278 0.2500 1.0345 Depolar (P) -- 0.0981 0.7500 0.7500 Depolar (U) -- 0.1787 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.39 0.00 0.27 -0.01 0.00 0.00 0.00 -0.11 2 8 -0.16 0.38 0.00 0.02 -0.16 0.00 0.00 0.00 0.03 3 7 0.24 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.05 4 35 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.11 0.11 0.00 0.27 0.26 0.00 0.00 0.00 0.09 6 1 0.24 -0.03 0.00 0.31 0.18 0.02 0.13 0.42 -0.20 7 1 0.24 -0.03 0.00 0.31 0.18 -0.02 -0.13 -0.42 -0.20 8 6 0.11 -0.11 0.00 -0.27 0.26 0.00 0.00 0.00 0.09 9 1 0.24 0.03 0.00 -0.31 0.18 -0.02 0.13 -0.42 -0.20 10 6 0.05 -0.39 0.00 -0.27 -0.01 0.00 0.00 0.00 -0.11 11 8 -0.16 -0.38 0.00 -0.02 -0.16 0.00 0.00 0.00 0.03 12 1 0.24 0.03 0.00 -0.31 0.18 0.02 -0.13 0.42 -0.20 13 14 15 A A A Frequencies -- 916.2201 1015.8547 1022.6337 Red. masses -- 8.8592 2.2413 5.1694 Frc consts -- 4.3817 1.3627 3.1851 IR Inten -- 24.7286 2.8367 0.2766 Raman Activ -- 1.4693 5.7560 0.0322 Depolar (P) -- 0.7123 0.3194 0.7500 Depolar (U) -- 0.8320 0.4842 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.03 0.00 -0.01 -0.02 0.00 0.23 0.03 0.00 2 8 0.01 -0.09 0.00 0.02 -0.01 0.00 -0.03 -0.13 0.00 3 7 0.52 0.00 0.00 0.04 0.00 0.00 0.00 0.34 0.00 4 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.36 -0.04 0.00 0.00 0.23 0.00 -0.20 -0.06 0.00 6 1 -0.25 -0.15 -0.01 -0.19 0.43 0.01 -0.36 0.19 -0.03 7 1 -0.25 -0.15 0.01 -0.19 0.43 -0.01 -0.36 0.19 0.03 8 6 -0.36 0.04 0.00 0.00 -0.23 0.00 0.20 -0.06 0.00 9 1 -0.25 0.15 -0.01 -0.19 -0.43 0.01 0.36 0.19 0.03 10 6 0.22 -0.03 0.00 -0.01 0.02 0.00 -0.23 0.03 0.00 11 8 0.01 0.09 0.00 0.02 0.01 0.00 0.03 -0.13 0.00 12 1 -0.25 0.15 0.01 -0.19 -0.43 -0.01 0.36 0.19 -0.03 16 17 18 A A A Frequencies -- 1031.7292 1176.2731 1183.5413 Red. masses -- 2.2663 1.2169 10.7142 Frc consts -- 1.4214 0.9921 8.8425 IR Inten -- 0.0000 2.0936 269.9366 Raman Activ -- 0.0002 2.8226 1.1212 Depolar (P) -- 0.7386 0.7500 0.7500 Depolar (U) -- 0.8497 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 -0.08 -0.33 -0.25 0.00 2 8 0.00 0.00 -0.03 0.00 0.00 0.01 0.05 -0.11 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.60 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.19 0.00 0.00 0.05 0.17 0.08 0.00 6 1 -0.42 -0.16 0.13 0.38 -0.32 0.00 0.16 -0.12 0.09 7 1 0.42 0.16 0.13 -0.38 0.32 0.00 0.16 -0.12 -0.09 8 6 0.00 0.00 0.19 0.00 0.00 0.05 -0.17 0.08 0.00 9 1 0.42 -0.16 -0.13 0.38 0.32 0.00 -0.16 -0.12 -0.09 10 6 0.00 0.00 -0.15 0.00 0.00 -0.08 0.33 -0.25 0.00 11 8 0.00 0.00 0.03 0.00 0.00 0.01 -0.05 -0.11 0.00 12 1 -0.42 0.16 -0.13 -0.38 -0.32 0.00 -0.16 -0.12 0.09 19 20 21 A A A Frequencies -- 1255.4274 1257.7212 1326.0721 Red. masses -- 1.1135 3.8047 1.5453 Frc consts -- 1.0340 3.5460 1.6010 IR Inten -- 0.0153 68.1805 0.0793 Raman Activ -- 8.1157 7.4385 1.1047 Depolar (P) -- 0.7498 0.0992 0.7500 Depolar (U) -- 0.8570 0.1806 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.19 -0.08 0.00 -0.02 -0.01 0.00 2 8 0.00 0.00 -0.01 0.01 0.05 0.00 -0.01 0.02 0.00 3 7 0.00 0.00 0.00 0.25 0.00 0.00 0.00 -0.01 0.00 4 35 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.06 0.11 -0.17 0.00 0.13 -0.08 0.00 6 1 -0.23 0.43 -0.02 -0.34 0.29 0.02 -0.32 0.37 0.03 7 1 0.24 -0.44 -0.02 -0.33 0.26 -0.03 -0.32 0.37 -0.03 8 6 0.00 0.00 -0.06 0.11 0.17 0.00 -0.13 -0.08 0.00 9 1 0.24 0.44 0.02 -0.33 -0.26 0.03 0.32 0.37 -0.03 10 6 0.00 0.00 -0.04 -0.19 0.08 0.00 0.02 -0.01 0.00 11 8 0.00 0.00 0.01 0.01 -0.05 0.00 0.01 0.02 0.00 12 1 -0.23 -0.43 0.02 -0.34 -0.29 -0.02 0.32 0.37 0.03 22 23 24 A A A Frequencies -- 1328.3782 1484.6745 1506.1926 Red. masses -- 2.2243 1.0708 1.0955 Frc consts -- 2.3125 1.3906 1.4643 IR Inten -- 56.5361 0.0321 7.8380 Raman Activ -- 7.4020 16.4853 15.0425 Depolar (P) -- 0.4990 0.7500 0.4988 Depolar (U) -- 0.6658 0.8571 0.6656 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.07 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 8 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 -0.13 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.11 0.00 -0.03 -0.04 0.00 0.04 0.04 0.00 6 1 -0.35 0.32 -0.01 0.28 0.27 -0.31 -0.28 -0.26 0.31 7 1 -0.35 0.32 0.01 0.28 0.27 0.31 -0.28 -0.26 -0.31 8 6 0.02 0.11 0.00 0.03 -0.04 0.00 0.04 -0.04 0.00 9 1 -0.35 -0.32 -0.01 -0.28 0.27 0.31 -0.28 0.26 0.31 10 6 0.16 -0.07 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 11 8 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.35 -0.32 0.01 -0.28 0.27 -0.31 -0.28 0.26 -0.31 25 26 27 A A A Frequencies -- 1836.7128 1886.3100 3089.0662 Red. masses -- 13.0214 12.8437 1.0601 Frc consts -- 25.8815 26.9256 5.9599 IR Inten -- 664.0478 0.0759 12.1759 Raman Activ -- 0.1091 29.2624 48.1021 Depolar (P) -- 0.7500 0.5249 0.7500 Depolar (U) -- 0.8571 0.6884 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.53 0.00 0.24 -0.54 0.00 0.00 0.00 0.00 2 8 0.15 -0.35 0.00 -0.14 0.34 0.00 0.00 0.00 0.00 3 7 0.00 -0.05 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.00 -0.04 0.03 0.00 0.04 0.03 0.00 6 1 -0.05 0.03 0.00 0.05 -0.05 -0.02 -0.22 -0.19 -0.41 7 1 -0.05 0.03 0.00 0.05 -0.05 0.02 -0.22 -0.19 0.41 8 6 -0.03 -0.04 0.00 -0.04 -0.03 0.00 -0.04 0.03 0.00 9 1 0.05 0.03 0.00 0.05 0.05 -0.02 0.22 -0.19 0.41 10 6 0.26 0.53 0.00 0.24 0.54 0.00 0.00 0.00 0.00 11 8 -0.15 -0.35 0.00 -0.14 -0.34 0.00 0.00 0.00 0.00 12 1 0.05 0.03 0.00 0.05 0.05 0.02 0.22 -0.19 -0.41 28 29 30 A A A Frequencies -- 3094.7978 3125.5337 3140.0300 Red. masses -- 1.0619 1.1065 1.1038 Frc consts -- 5.9923 6.3689 6.4125 IR Inten -- 1.8118 0.0000 4.1173 Raman Activ -- 213.2094 55.6878 104.9558 Depolar (P) -- 0.0194 0.7500 0.7500 Depolar (U) -- 0.0380 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 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.03 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 6 1 0.21 0.19 0.41 0.23 0.19 0.40 -0.23 -0.20 -0.40 7 1 0.21 0.19 -0.41 -0.23 -0.19 0.40 0.23 0.20 -0.40 8 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.07 9 1 0.21 -0.19 0.41 -0.23 0.19 -0.40 -0.23 0.20 -0.40 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.21 -0.19 -0.41 0.23 -0.19 -0.40 0.23 -0.20 -0.40 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 35 and mass 78.91834 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 176.94254 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 812.004511510.275232299.97308 X 1.00000 0.00000 0.00028 Y 0.00000 1.00000 -0.00012 Z -0.00028 0.00012 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) 0.10667 0.05735 0.03766 Rotational constants (GHZ): 2.22258 1.19498 0.78468 Zero-point vibrational energy 213574.7 (Joules/Mol) 51.04559 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.94 145.22 236.87 237.42 386.48 (Kelvin) 676.47 803.69 809.76 810.43 905.23 928.90 1200.26 1318.23 1461.59 1471.34 1484.43 1692.39 1702.85 1806.28 1809.58 1907.92 1911.24 2136.11 2167.07 2642.62 2713.98 4444.47 4452.72 4496.94 4517.80 Zero-point correction= 0.081346 (Hartree/Particle) Thermal correction to Energy= 0.088800 Thermal correction to Enthalpy= 0.089745 Thermal correction to Gibbs Free Energy= 0.047458 Sum of electronic and zero-point Energies= -2931.650093 Sum of electronic and thermal Energies= -2931.642639 Sum of electronic and thermal Enthalpies= -2931.641695 Sum of electronic and thermal Free Energies= -2931.683982 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.723 25.323 89.000 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.419 Rotational 0.889 2.981 29.424 Vibrational 53.946 19.361 18.157 Vibration 1 0.598 1.970 4.249 Vibration 2 0.604 1.948 3.436 Vibration 3 0.623 1.886 2.496 Vibration 4 0.623 1.885 2.491 Vibration 5 0.673 1.731 1.605 Vibration 6 0.827 1.316 0.737 Vibration 7 0.914 1.121 0.527 Vibration 8 0.919 1.112 0.518 Vibration 9 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.148261D-21 -21.828973 -50.263067 Total V=0 0.386955D+16 15.587660 35.891914 Vib (Bot) 0.266568D-35 -35.574191 -81.912603 Vib (Bot) 1 0.309441D+01 0.490578 1.129598 Vib (Bot) 2 0.203301D+01 0.308139 0.709516 Vib (Bot) 3 0.122623D+01 0.088571 0.203943 Vib (Bot) 4 0.122319D+01 0.087495 0.201466 Vib (Bot) 5 0.719971D+00 -0.142685 -0.328545 Vib (Bot) 6 0.358703D+00 -0.445265 -1.025261 Vib (Bot) 7 0.278620D+00 -0.554988 -1.277908 Vib (Bot) 8 0.275394D+00 -0.560046 -1.289553 Vib (Bot) 9 0.275044D+00 -0.560597 -1.290823 Vib (V=0) 0.695732D+02 1.842442 4.242379 Vib (V=0) 1 0.363455D+01 0.560450 1.290485 Vib (V=0) 2 0.259359D+01 0.413901 0.953043 Vib (V=0) 3 0.182425D+01 0.261084 0.601168 Vib (V=0) 4 0.182144D+01 0.260415 0.599627 Vib (V=0) 5 0.137656D+01 0.138795 0.319588 Vib (V=0) 6 0.111536D+01 0.047415 0.109177 Vib (V=0) 7 0.107239D+01 0.030352 0.069889 Vib (V=0) 8 0.107083D+01 0.029719 0.068430 Vib (V=0) 9 0.107066D+01 0.029650 0.068272 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.925132D+08 7.966204 18.342862 Rotational 0.601195D+06 5.779015 13.306674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150993 0.000268429 -0.000068873 2 8 0.000114401 -0.000063893 0.000025921 3 7 -0.000074746 -0.000175584 0.000020843 4 35 -0.000046551 -0.000106546 0.000001221 5 6 -0.000058663 0.000015338 0.000022674 6 1 0.000005494 -0.000001667 -0.000003710 7 1 -0.000001599 -0.000010558 0.000004907 8 6 0.000051549 -0.000032128 0.000007757 9 1 -0.000005511 -0.000001460 -0.000004359 10 6 0.000296324 0.000072670 -0.000015949 11 8 -0.000123519 0.000039600 0.000005393 12 1 -0.000006186 -0.000004201 0.000004177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296324 RMS 0.000089172 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000151( 1) 0.000268( 13) -0.000069( 25) 2 O 0.000114( 2) -0.000064( 14) 0.000026( 26) 3 N -0.000075( 3) -0.000176( 15) 0.000021( 27) 4 Br -0.000047( 4) -0.000107( 16) 0.000001( 28) 5 C -0.000059( 5) 0.000015( 17) 0.000023( 29) 6 H 0.000005( 6) -0.000002( 18) -0.000004( 30) 7 H -0.000002( 7) -0.000011( 19) 0.000005( 31) 8 C 0.000052( 8) -0.000032( 20) 0.000008( 32) 9 H -0.000006( 9) -0.000001( 21) -0.000004( 33) 10 C 0.000296( 10) 0.000073( 22) -0.000016( 34) 11 O -0.000124( 11) 0.000040( 23) 0.000005( 35) 12 H -0.000006( 12) -0.000004( 24) 0.000004( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000296324 RMS 0.000089172 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 --- 0.00037 0.00446 0.01175 0.02493 0.03314 Eigenvalues --- 0.03712 0.05087 0.05134 0.05161 0.06548 Eigenvalues --- 0.07573 0.08639 0.11491 0.16192 0.16200 Eigenvalues --- 0.20415 0.26822 0.27006 0.29549 0.37126 Eigenvalues --- 0.45568 0.51487 0.68693 0.74106 0.78337 Eigenvalues --- 0.79637 0.83187 0.89347 1.71613 1.80131 Angle between quadratic step and forces= 64.38 degrees. Linear search not attempted -- first point. TrRot= -0.000048 -0.000110 -0.000045 0.000000 0.000032 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.37450 -0.00015 0.00000 -0.00013 -0.00018 1.37432 Y1 -2.47974 0.00027 0.00000 0.00049 0.00038 -2.47937 Z1 0.00056 -0.00007 0.00000 -0.00046 -0.00055 0.00001 X2 3.65194 0.00011 0.00000 0.00002 -0.00003 3.65191 Y2 -2.52974 -0.00006 0.00000 -0.00003 -0.00014 -2.52988 Z2 -0.00030 0.00003 0.00000 -0.00018 -0.00034 -0.00064 X3 -0.12553 -0.00007 0.00000 -0.00006 -0.00011 -0.12564 Y3 -0.28828 -0.00018 0.00000 -0.00015 -0.00026 -0.28854 Z3 0.00025 0.00002 0.00000 -0.00011 -0.00015 0.00010 X4 1.28124 -0.00005 0.00000 -0.00023 -0.00028 1.28096 Y4 2.94245 -0.00011 0.00000 -0.00052 -0.00063 2.94182 Z4 -0.00092 0.00000 0.00000 0.00012 0.00003 -0.00089 X5 -0.46206 -0.00006 0.00000 -0.00004 -0.00009 -0.46214 Y5 -4.70612 0.00002 0.00000 0.00022 0.00011 -4.70601 Z5 0.00070 0.00002 0.00000 0.00022 0.00019 0.00089 X6 -0.07439 0.00001 0.00000 0.00018 0.00008 -0.07431 Y6 -5.87137 0.00000 0.00000 -0.00033 -0.00044 -5.87181 Z6 -1.66297 0.00000 0.00000 0.00063 0.00059 -1.66238 X7 -0.07345 0.00000 0.00000 0.00009 0.00009 -0.07336 Y7 -5.87198 -0.00001 0.00000 0.00078 0.00067 -5.87131 Z7 1.66370 0.00000 0.00000 0.00062 0.00058 1.66428 X8 -3.13041 0.00005 0.00000 0.00018 0.00014 -3.13027 Y8 -3.54424 -0.00003 0.00000 0.00012 0.00001 -3.54423 Z8 0.00157 0.00001 0.00000 -0.00016 -0.00010 0.00147 X9 -4.24882 -0.00001 0.00000 0.00038 0.00028 -4.24854 Y9 -4.05445 0.00000 0.00000 0.00032 0.00021 -4.05424 Z9 -1.66116 0.00000 0.00000 -0.00038 -0.00029 -1.66145 X10 -2.75168 0.00030 0.00000 0.00044 0.00039 -2.75129 Y10 -0.68307 0.00007 0.00000 0.00024 0.00013 -0.68295 Z10 0.00090 -0.00002 0.00000 -0.00005 -0.00001 0.00089 X11 -4.33977 -0.00012 0.00000 -0.00003 -0.00007 -4.33985 Y11 0.95010 0.00004 0.00000 0.00000 -0.00011 0.94998 Z11 0.00069 0.00001 0.00000 0.00027 0.00036 0.00105 X12 -4.24734 -0.00001 0.00000 -0.00023 -0.00023 -4.24757 Y12 -4.05377 0.00000 0.00000 0.00019 0.00008 -4.05370 Z12 1.66551 0.00000 0.00000 -0.00040 -0.00030 1.66521 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.177141D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H4Br1N1O2|PCUSER|16-Dec-2010|0||# B3LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||N-Bromosuccinimide||0,1|C,0. 7273515428,-1.3122242769,0.0002957269|O,1.9325240815,-1.3386819442,-0. 00015694|N,-0.0664277484,-0.1525519272,0.0001319385|Br,0.6780022188,1. 5570775462,-0.0004883927|C,-0.2445101922,-2.4903724273,0.0003697748|H, -0.0393667629,-3.1069963058,-0.8800034521|H,-0.0388667283,-3.107317455 6,0.8803932072|C,-1.6565405165,-1.8755295356,0.0008321885|H,-2.2483763 73,-2.1455221256,-0.8790476321|C,-1.4561284816,-0.3614668628,0.0004744 806|O,-2.2965095078,0.502769045,0.0003625934|H,-2.2475976979,-2.145164 4977,0.8813498022||Version=x86-Win32-G03RevB.04|State=1-A|HF=-2931.731 4397|RMSD=1.260e-009|RMSF=8.917e-005|Dipole=-0.4467853,-1.0261063,0.00 03874|DipoleDeriv=1.497318,-0.8139567,0.0000438,-0.454309,1.2307519,-0 .0000182,-0.0001263,0.0001493,0.2693063,-1.2066848,0.3412575,0.0000026 ,0.0347135,-0.5055885,0.0000093,0.0002965,-0.0001237,-0.3351153,-1.378 0068,0.5378641,0.0001315,0.5378628,-0.3769702,-0.0001197,0.0000795,-0. 0000602,-0.1942995,0.0823619,-0.0706369,0.0000197,-0.0706376,-0.049102 6,0.0000426,0.0000204,0.0000549,0.1118121,-0.0369978,-0.0865269,0.0000 263,-0.1730674,-0.1817458,0.0000076,-0.00005,-0.0001104,0.1040269,0.02 30626,-0.0074412,0.0175068,0.0258125,0.0088715,-0.043905,0.0306787,-0. 0682706,0.001487,0.0230691,-0.0073515,-0.0175096,0.025863,0.0088064,0. 0439439,-0.0306764,0.0683275,0.00154,0.0148931,-0.1247819,0.000055,-0. 0382397,-0.2336332,0.0001105,0.0000322,0.0001136,0.1040274,0.0061962,0 .0101587,-0.0440876,-0.0230662,0.0256574,-0.0171042,-0.0708929,-0.0240 832,0.001583,1.9869526,0.0013295,-0.000374,-0.358315,0.7411079,-0.0000 344,-0.000217,-0.0001065,0.2693052,-1.0184566,0.2098756,0.0001083,0.51 64163,-0.6938172,-0.0000396,-0.0000468,0.000053,-0.3351167,0.0062926,0 .0102097,0.0440773,-0.0230331,0.0256623,0.0171072,0.0709021,0.0240563, 0.0014436|Polar=76.3546663,4.5702265,84.8603762,-0.0090508,-0.010512,4 1.1250841|PolarDeriv=-5.0005007,4.3514212,3.0700625,0.0015301,-0.00182 24,0.6682632,-0.9844254,-0.8639205,2.2398933,0.0002912,0.0006923,0.211 0808,0.0045819,-0.0029489,0.005113,-0.1927046,-1.3624049,0.0026032,14. 7993838,-4.7357939,2.7430811,-0.0019769,0.0004337,0.3608452,-0.3566656 ,3.5982102,-3.0374102,0.0002258,-0.0005738,0.0827216,-0.0033586,0.0019 576,-0.0023169,3.7292988,-0.8844028,-0.0021052,-3.4134517,-3.5015107,- 4.0985339,0.0016339,0.0015356,-0.1405343,-3.5699937,-4.0686814,-13.681 4086,0.0016165,0.0038342,-0.3227546,0.0010636,0.0016928,0.0022435,0.10 83491,0.2488256,-0.0003943,6.8700809,7.2927891,5.0392806,-0.0024892,-0 .0013796,0.2512574,4.5011455,6.2548842,22.8494403,-0.0016512,-0.004951 7,0.5770274,-0.0015146,-0.0011998,-0.0039639,2.5678359,5.8972013,-0.00 3933,1.4965804,-1.2388807,-4.1571763,-0.0013574,0.0016999,-1.0938272,- 1.5537357,-1.6318648,2.318435,0.0012648,-0.0011877,2.4778638,-0.001524 7,0.0024373,-0.0027436,-1.2876737,4.746685,0.0026033,0.5616235,-1.3647 167,1.6764546,-1.4705904,0.5926834,0.5845094,-0.3680491,0.8303542,-5.7 422759,0.264136,-2.6904452,-1.7019695,-0.7435119,0.39125,-3.4622782,0. 7906008,-3.912055,-4.0853739,0.5638633,-1.3662213,1.6794338,1.4710414, -0.594181,0.5851001,-0.3686215,0.8318147,-5.7449928,-0.2650561,2.69094 06,-1.7020447,0.7435693,-0.3929238,3.4620572,0.7915972,-3.911666,4.082 3907,1.7760327,3.3092668,0.5962504,0.0016468,0.0002759,2.559109,1.2460 581,-0.8936584,-2.6730245,0.0008131,0.0013388,0.8872602,0.0031683,0.00 13231,0.0011314,4.352076,2.2909348,-0.0065292,-4.7069115,-2.2320909,-1 .2982441,-2.5522486,-0.7419924,-1.6437617,-0.9323697,-1.451105,-1.5927 796,-0.4133972,-1.6086172,-0.731233,-2.5923266,-1.3281309,-1.6140277,- 3.401892,-2.0851466,-4.0792931,4.5920393,-1.8230053,-2.3576621,-0.0009 131,0.0007146,-0.300724,-2.5780266,4.228551,2.0204021,-0.0005027,-0.00 08382,0.6330133,-0.0000568,-0.0010462,0.0006315,-0.8660869,-1.0691922, 0.0017522,-12.8383659,3.5382267,-1.5969487,0.0010339,0.000105,-0.18526 41,5.895406,-5.385348,4.634502,-0.0005912,0.000362,0.3205082,-0.000902 4,0.0004494,-0.0000947,-3.1879892,2.1275938,-0.0001968,-4.7003741,-2.2 294841,-1.295998,2.5526896,0.7419273,-1.6449732,-0.9307224,-1.4492363, -1.5907813,0.4128511,1.6094461,-0.7314736,2.5908126,1.3271393,1.614248 6,-3.4034114,-2.086373,4.0884762|HyperPolar=-81.1682119,-22.3648551,10 1.2959024,68.5821589,0.0171261,-0.0306105,-0.02525,-16.0044401,-36.755 445,0.0277702|PG=C01 [X(C4H4Br1N1O2)]|NImag=0||1.06343820,0.01547919,0 .46707351,-0.00026766,-0.00004698,0.21066490,-0.77595961,-0.01567720,0 .00024840,0.88605591,-0.00197924,-0.09887745,0.00000289,-0.02532437,0. 08733539,0.00026284,0.00001239,-0.07305307,-0.00028658,0.00000067,0.03 215076,-0.11619912,0.01982438,0.00000273,-0.08127281,0.06375331,0.0000 1504,0.53630938,0.03209649,-0.20152978,0.00002968,0.04329353,0.0025406 1,-0.00000806,-0.00670484,0.52382019,0.00000593,0.00003774,-0.04909964 ,0.00001896,-0.00001482,0.01854386,-0.00010088,-0.00011146,0.04340097, 0.00633844,0.00199110,-0.00000223,-0.00005519,0.00195882,-0.00000078,- 0.05591092,-0.04110590,0.00002043,0.05467082,-0.02527404,-0.03184751,0 .00001084,0.00057673,0.00698201,-0.00000254,-0.04110586,-0.13241426,0. 00004395,0.06606371,0.17762424,0.00000509,0.00000956,-0.00110646,-0.00 000080,-0.00000266,-0.00197102,0.00002028,0.00004141,-0.00693809,-0.00 002714,-0.00005943,0.00536748,-0.10420158,-0.04247706,0.00000739,-0.03 587263,-0.02927089,0.00001030,0.00863128,0.00263728,-0.00000132,-0.001 60951,0.00269459,0.00000049,0.43502778,-0.03130271,-0.13694826,0.00001 334,-0.00974584,0.01246339,-0.00000240,-0.00895919,-0.04510330,0.00000 316,0.00242123,-0.00000839,-0.00000094,-0.05694638,0.54247955,-0.00000 677,-0.00000175,-0.08472361,0.00001864,0.00000915,0.01585569,0.0000055 8,0.00001107,0.01296466,0.00000149,0.00000345,0.00426579,0.00003194,-0 .00002323,0.58107354,0.00419549,-0.01048066,-0.02091072,-0.00002416,0. 00068598,0.00301373,0.00006512,-0.00183719,0.00093716,0.00013283,-0.00 077196,0.00052179,-0.05526900,0.02632248,0.03766942,0.06052414,0.00423 524,-0.01814525,-0.02317643,0.00083101,0.00213281,0.00297065,-0.002667 81,-0.00154470,0.00131230,0.00012880,-0.00102504,0.00064228,0.02764137 ,-0.12971450,-0.12498378,-0.02977355,0.14102933,0.00021964,0.00131250, 0.00172153,-0.00049199,0.00007754,0.00068652,-0.00034217,0.00025407,-0 .00032044,-0.00000070,0.00026286,-0.00020172,0.03918886,-0.12393782,-0 .22595227,-0.04134307,0.13360039,0.24086235,0.00421344,-0.01048634,0.0 2090699,-0.00002678,0.00068797,-0.00301361,0.00006352,-0.00184042,-0.0 0093728,0.00013290,-0.00077302,-0.00052162,-0.05531829,0.02640686,-0.0 3775914,0.00131062,-0.00309871,0.00406066,0.06056669,0.00425427,-0.018 15264,0.02316867,0.00082656,0.00213408,-0.00297080,-0.00267105,-0.0015 4901,-0.00130917,0.00012907,-0.00102550,-0.00064161,0.02772247,-0.1298 0822,0.12500487,-0.00310495,0.01234663,-0.01570744,-0.02986380,0.14113 711,-0.00022047,-0.00131192,0.00171718,0.00049400,-0.00007692,0.000685 84,0.00034012,-0.00025362,-0.00032012,0.00000054,-0.00026336,-0.000201 28,-0.03927545,0.12396427,-0.22582362,-0.00407389,0.01572270,-0.021667 67,0.04143197,-0.13362681,0.24072373,-0.03199343,0.00031200,0.00000709 ,-0.00244571,-0.00253563,0.00000198,-0.01701292,-0.03282325,0.00001504 ,-0.00330277,0.00084551,0.00000133,-0.16528354,0.03498341,0.00003140,- 0.00479428,0.00117837,-0.00049144,-0.00480107,0.00118041,0.00049647,0. 54941251,-0.01849232,0.01397789,0.00000722,-0.00499842,-0.00573329,0.0 0000126,-0.02122713,-0.01945905,0.00001158,0.00111897,0.00168490,-0.00 000030,0.04185050,-0.09378421,-0.00001489,0.01647285,-0.00494400,0.003 19684,0.01648105,-0.00494684,-0.00321037,0.04949613,0.42809387,-0.0000 0206,0.00000588,-0.00378151,0.00000142,-0.00000159,0.00314614,0.000015 22,0.00001070,0.01296461,0.00000096,0.00000072,0.00426584,0.00002791,- 0.00001513,-0.08288101,0.02334802,-0.00578817,0.00292074,-0.02333474,0 .00578309,0.00293537,0.00002865,0.00001728,0.58107451,-0.00275450,0.00 418838,-0.00137778,-0.00104284,-0.00158100,0.00066196,0.00145018,-0.00 138080,0.00032092,-0.00016667,-0.00014966,0.00011440,-0.01368953,-0.00 709324,-0.02012658,0.00162219,-0.00000248,-0.00012980,-0.00274918,0.00 005496,0.00005906,-0.12226107,-0.03458560,-0.11723829,0.13356162,0.001 42597,-0.00316422,0.00047797,0.00028847,0.00111583,-0.00039794,-0.0005 4924,-0.00293275,0.00157930,-0.00105131,-0.00072500,0.00081946,0.00821 411,0.00394326,0.01314155,-0.00051907,0.00113777,0.00009253,0.00242407 ,-0.00044225,0.00023429,-0.03590179,-0.06292279,-0.05755782,0.03807522 ,0.06820291,0.00097803,0.00017298,0.00022692,0.00023772,0.00011467,-0. 00026684,0.00041715,-0.00007535,-0.00032083,0.00019334,0.00017895,-0.0 0020169,0.00268807,0.00182371,0.00293334,0.00015628,-0.00003201,0.0014 3277,-0.00013154,-0.00020253,0.00055748,-0.11750893,-0.05573911,-0.225 76640,0.12605025,0.06074227,0.24066181,-0.05115088,0.06000228,0.000001 83,0.02150093,-0.01320234,-0.00000476,-0.18783069,-0.04682709,0.000039 13,-0.00251464,-0.00624731,0.00000306,0.00171021,0.03167540,-0.0000154 1,-0.00576847,0.00137656,-0.00053362,-0.00577338,0.00137848,0.00054012 ,-0.08495659,-0.02456791,0.00000284,-0.00466528,-0.01874961,0.00081708 ,0.72840564,0.02442995,0.02742005,-0.00001078,0.00736167,-0.01132060,0 .00000011,-0.03455462,-0.12990641,0.00003024,-0.03351263,-0.02299451,0 .00001384,0.01287108,-0.01972550,-0.00000125,-0.00138399,-0.00014550,0 .00083324,-0.00138403,-0.00014457,-0.00083360,-0.01339389,-0.15619213, 0.00001287,-0.00400802,-0.00928592,0.00106071,-0.29629611,0.80210691,- 0.00000431,-0.00001799,-0.00893284,-0.00000244,0.00000568,0.00614065,0 .00003676,0.00003064,-0.04909917,0.00000839,0.00000564,-0.00110649,-0. 00000558,-0.00001048,-0.00378142,0.00129140,-0.00068470,0.00022603,-0. 00128688,0.00068291,0.00022680,0.00000461,0.00002189,-0.08472366,-0.00 271654,-0.03108147,0.00172587,-0.00000544,-0.00011284,0.21066496,0.006 82445,-0.02686009,0.00000413,-0.00981424,0.00838713,0.00000175,-0.0897 4117,0.05587285,0.00000314,0.00245174,0.00429160,-0.00000220,-0.000450 29,-0.00067868,0.00000313,0.00075789,0.00009570,-0.00007894,0.00075847 ,0.00009556,0.00007780,0.00948923,0.01294181,-0.00000403,0.00037625,0. 00106150,0.00039272,-0.40429453,0.34387811,-0.00004335,0.48326724,-0.0 0629616,0.00335600,0.00000138,0.00227979,0.00011223,-0.00000080,0.0354 1287,0.01100907,-0.00000408,0.00290965,0.00447521,-0.00000259,-0.00314 151,-0.00772878,0.00000527,0.00196313,-0.00068520,0.00025069,0.0019654 1,-0.00068607,-0.00025228,0.03246695,-0.03289880,0.00000743,0.00120206 ,0.00173476,-0.00030901,0.33018024,-0.47053630,0.00005705,-0.40014441, 0.49011787,0.00000342,0.00000408,0.00614068,-0.00000006,-0.00000136,-0 .00165234,0.00000944,-0.00000739,0.01854391,-0.00000157,-0.00000244,-0 .00197104,0.00000285,0.00000340,0.00314612,-0.00074304,0.00021405,-0.0 0026645,0.00074109,-0.00021320,-0.00026659,-0.00001025,0.00000898,0.01 585568,0.00012213,0.00422882,0.00068516,-0.00004051,0.00005682,-0.0730 5357,0.00003789,-0.00006065,0.03215122,-0.00275091,0.00418404,0.001379 83,-0.00104288,-0.00157976,-0.00066186,0.00144815,-0.00138065,-0.00032 122,-0.00016704,-0.00015029,-0.00011468,-0.01367490,-0.00708333,0.0201 4628,-0.00275237,0.00005550,-0.00005745,0.00162306,-0.00000199,0.00012 974,-0.12205036,-0.03448994,0.11715410,0.01031884,0.00528168,-0.014290 17,-0.00466232,-0.00400753,0.00272337,0.00037498,0.00120197,-0.0001213 8,0.13333575,0.00142336,-0.00316233,-0.00047780,0.00028805,0.00111500, 0.00039747,-0.00055083,-0.00293059,-0.00157873,-0.00105152,-0.00072614 ,-0.00081903,0.00820445,0.00393496,-0.01315046,0.00242694,-0.00044232, -0.00023540,-0.00051904,0.00113730,-0.00009239,-0.03580823,-0.06287555 ,0.05752473,0.00528018,0.00333840,-0.00773528,-0.01872259,-0.00927552, 0.03110368,0.00105892,0.00173001,-0.00423110,0.03797031,0.06815680,-0. 00097368,-0.00017648,0.00022592,-0.00023727,-0.00011324,-0.00026620,-0 .00041927,0.00007831,-0.00031972,-0.00019273,-0.00017863,-0.00020132,- 0.00267545,-0.00181789,0.00292280,0.00013292,0.00020273,0.00055861,-0. 00015590,0.00003201,0.00143288,0.11742406,0.05569963,-0.22601032,0.014 26026,0.00772104,-0.02166760,-0.00080432,-0.00104937,0.00171283,-0.000 39206,0.00030758,0.00068722,-0.12596657,-0.06070569,0.24092491||0.0001 5099,-0.00026843,0.00006887,-0.00011440,0.00006389,-0.00002592,0.00007 475,0.00017558,-0.00002084,0.00004655,0.00010655,-0.00000122,0.0000586 6,-0.00001534,-0.00002267,-0.00000549,0.00000167,0.00000371,0.00000160 ,0.00001056,-0.00000491,-0.00005155,0.00003213,-0.00000776,0.00000551, 0.00000146,0.00000436,-0.00029632,-0.00007267,0.00001595,0.00012352,-0 .00003960,-0.00000539,0.00000619,0.00000420,-0.00000418|||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 57 minutes 11.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 23:19:36 2010.